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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3537ed50c0126769c454b2fc3ec539dc325dbf0fdc120fa35d863deed15662ee | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 118 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 119 | null | null | null | 4 | -0.109378585 | -2.684114828 | -0.101951085 | -2.735819145 | -4.06e-16 | -1.132444971 | -1.18e-15 | -0.248837803 | 7.054101772 | 554.9531541 | null | CCCC[C@H](N(C)[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.30940108 | 10.62494454 | 2.124944538 | 1.161079067 | 1.161079067 | 0.56368308 | 0.56368308 | 0.217511614 | 0.217511614 | N-methyl-L-norleucine | null | null | null | 57.10233498 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 143.1310142 | 2.0 | 2.8 | 3.3 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 119 | Me-Nle-OH | (2S)-2-(methylamino)hexanoic acid | 78282.99207 | 1.091819046 | 5.417604503 | 3.616587863 | 87.0997001 | null | 11.7382157 | 0.301626533 | 11.7382157 | 0.13659447 | 1.018094766 | 0.13659447 | -4.41712963 | -0.301626533 | 1.3057 | 43.064 | 143.23 | null | null | null | Backbone | 0 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 19.59774192 | 20.3245787 | 20.56137834 | 7.388651025 | null | null | PEPTIDE | 7010351 | H | OH | - | null | null | null | null | null | 0 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 31.98855929 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 49.27356228 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Nle | 20.31 | null | 125.1043481 | 0.0 | 10.72012094 | 0.0 | 0.0 | 0.0 | -4.355555556 | -15.34421438 | -11.70803241 | 0.0 | 1.0 | null | null | CCCC[C@@H](C=O)N(C)C | [1875, 1877, 1879, 1881, 1883, 1884, 5643, 5644, 5646, 5647, 5648, 5649, 5650, 5652, 5654, 5656, 5658, 5660, 5662, 5663, 5664, 5665, 5666, 5667, 5668, 8374] | ['9', '14', '2', '1', '0', '0'] | 26 | [0, 0, 0, 0, 2, 1, 0, 6, 4, 5, 2, 5, 1, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.540675684 | CCCC[C@H](NC)C(=O)O |
3dafc2848fb27abdc62e5d4c14b3756ece901b6a6fd7886f663e34490ac9fadd | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 119 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 120 | null | null | null | 3 | -0.109378585 | -2.684114828 | -0.101951085 | -2.735819145 | -4.06e-16 | -1.132444971 | -1.18e-15 | -0.248837803 | 7.054101772 | 554.9531541 | null | CCCC[C@H](C([*])=O)N(C)[*] |$;;;;;;_R2;;;;_R1$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.30940108 | 10.62494454 | 2.124944538 | 1.161079067 | 1.161079067 | 0.56368308 | 0.56368308 | 0.217511614 | 0.217511614 | N-methyl-D-norleucine | null | null | null | 57.10233498 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 143.1310142 | 2.0 | 2.8 | 3.3 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 120 | Me-D-Nle-OH | (2R)-2-(methylamino)hexanoic acid | 78282.99207 | 1.091819046 | 5.417604503 | 3.616587863 | 87.0997001 | null | 11.7382157 | 0.301626533 | 11.7382157 | 0.13659447 | 1.018094766 | 0.13659447 | -4.41712963 | -0.301626533 | 1.3057 | 43.064 | 143.23 | null | null | null | Backbone | 0 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 19.59774192 | 20.3245787 | 20.56137834 | 7.388651025 | null | null | PEPTIDE | 15677253 | H | OH | - | null | null | null | null | null | 0 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 31.98855929 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 49.27356228 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_dNle | 20.31 | null | 125.1043481 | 0.0 | 10.72012094 | 0.0 | 0.0 | 0.0 | -4.355555556 | -15.34421438 | -11.70803241 | 0.0 | 1.0 | null | null | CCCC[C@H](C=O)N(C)C | [1874, 1875, 1877, 1879, 1881, 1884] | ['4', '0', '2', '0', '0', '0'] | 6 | [0, 0, 0, 0, 2, 0, 1, 2, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.540675684 | CCCC[C@@H](NC)C(=O)O |
d7793ae13c9b96d9caee5248cc582535e3b7a51b1c3edb94ca9f34d0e3870aa5 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 120 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 121 | null | null | null | 3 | -0.06938825 | -2.66637406 | -6.09e-17 | -2.752245886 | -3.07e-17 | -1.096161841 | 3.08e-16 | -0.244125947 | 6.808418374 | 583.3464385 | null | [*]N[C@@H](CCCCC(F)F)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 22.65470054 | 20.61139083 | 5.611390832 | 11.34807621 | 9.976515809 | 2.529302214 | 1.322883077 | 1.322883077 | 0.608870799 | 0.608870799 | 0.24523455 | 0.24523455 | 6-(difluoromethyl)-L-norleucine | null | null | null | 56.45894087 | 13.57536728 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 179.1121705 | 1.833333333 | 2.5 | 3.0 | 0.875 | null | null | null | -0.51 | 12 | 164.09 | 121 | H-Nle(CHF2)-OH | (2S)-2-amino-7,7-difluoroheptanoic acid | 94224.26094 | 1.945948463 | 7.155959199 | 6.216280692 | 92.46891505 | null | 13.1914155 | 0.31079328 | 13.1914155 | 0.238187019 | 1.113439153 | 0.238187019 | -5.319176942 | -0.31079328 | 1.5988 | 43.3837 | 179.21 | null | null | null | Backbone | 1 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 4 | 0 | 8 | 0 | 0 | 0 | 72 | null | null | null | null | 10.10435054 | 10.41557135 | 0.0 | 6.401496384 | 0.0 | 0.0 | 0.0 | 8.780830095 | 0.0 | 0.0 | 6.372924901 | 19.7216767 | 21.45126902 | 7.388651025 | null | null | PEPTIDE | 102168895 | H | OH | - | null | null | null | null | null | 0 | null | 34.17782914 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 37.91108846 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 8.780830095 | 0.0 | 0.0 | 25.65742792 | 4.794537184 | 0.0 | 44.68231939 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Nle(CHF2) | 29.1 | null | 134.5060118 | 0.0 | 11.48014279 | -1.113439153 | 0.0 | 0.0 | -4.316971372 | -26.34044903 | -3.798628354 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCCC(F)F | [2104, 2105, 2106, 2107, 2108, 2109, 2110, 2111, 7893, 7924, 7940, 7941] | ['12', '0', '0', '0', '0', '0'] | 12 | [0, 0, 0, 0, 0, 0, 0, 1, 11, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.474790071 | N[C@@H](CCCCC(F)F)C(=O)O |
9274d0339d89121e5b12d00195fe6eeae2bf31589074d07fa5946477a354e4f8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 121 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 122 | null | null | null | 5 | -0.194101787 | -2.657787948 | -0.102628618 | -2.754107095 | -0.000608491 | -1.113119501 | -2.52e-15 | -0.24412543 | 6.62388708 | 514.4994863 | null | [*]N[C@@H](CCCCO)C([*])=O |$_R1;;;;;;;;;_R2;$| | null | 20.86180732 | 19.76371018 | 4.763710176 | 10.65873638 | 9.460923772 | 2.105461886 | 1.039534342 | 1.039534342 | 0.502910717 | 0.502910717 | 0.192254509 | 0.192254509 | 6-hydroxy-L-norleucine | null | null | null | 50.24350483 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 20.66290297 | 145.1102787 | 2.3 | 3.2 | 3.8 | 0.857142857 | null | null | null | -0.41 | 10 | 130.082 | 122 | H-Nle(OH)-OH | (2S)-2-amino-6-hydroxyhexanoic acid | 50671.6306 | 1.271595707 | 6.706414435 | 4.4671062 | 82.65380614 | null | 11.46967789 | 0.396376559 | 11.46967789 | 0.210036535 | 0.971857521 | 0.210036535 | -4.245671296 | -0.396376559 | -0.0641 | 39.8485 | 145.202 | null | null | null | Backbone | 2 | 3 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.0946016 | 18.89581225 | 10.13016814 | null | null | PEPTIDE | 97725 | H | OH | - | null | null | null | null | null | 0 | null | 29.13504868 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 25.13666717 | 13.53481214 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.35492462 | 4.794537184 | 0.0 | 36.93863593 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Nle(OH) | 49.33 | null | 109.1716627 | 0.0 | 11.46967789 | 2.450053973 | 0.0 | 0.0 | -4.103961168 | -14.8646353 | -7.456131425 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCCO | [2219, 2220, 2221, 2222, 2223, 2224, 7909, 7915, 7969, 7970, 8045, 8046, 8047, 8048, 8049, 8050, 8051, 8052, 8053] | ['18', '1', '0', '0', '0', '0'] | 19 | [0, 0, 0, 0, 0, 1, 9, 0, 8, 1, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.406294319 | N[C@@H](CCCCO)C(=O)O |
ed46e828c51a1c3b90772f46649be8c436a1ca195d06c915e746f120ac270230 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 122 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 123 | null | null | null | 1 | -0.194101801 | -2.62912726 | -0.102628609 | -2.747743783 | -0.000608702 | -1.112785426 | -2.62e-16 | -0.248443052 | 6.300490127 | 409.8649976 | null | CCC[C@H](N[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.848076211 | 8.098551336 | 1.651337741 | 0.812472269 | 0.812472269 | 0.389379681 | 0.389379681 | 0.135488991 | 0.135488991 | Norvaline | null | null | null | 44.1634868 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 115.099714 | 2.5 | 3.375 | 3.875 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 123 | H-Nva-OH | (2S)-2-aminopentanoic acid | 7959.312392 | 0.870384194 | 4.780829563 | 2.745638273 | 68.59801902 | null | 11.25126842 | 0.310793428 | 11.25126842 | 0.136384783 | 0.876087963 | 0.136384783 | -3.98587963 | -0.310793428 | 0.5734 | 33.8197 | 115.176 | null | null | null | Backbone | 1 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.22481702 | 13.3487518 | 13.70758556 | 7.388651025 | null | null | PEPTIDE | 65098 | H | OH | - | null | null | null | null | null | 0 | null | 22.65548194 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 25.61563439 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 36.04684459 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Nva | 29.1 | null | 92.75363284 | 0.0 | 11.25126842 | -0.876087963 | 0.0 | 0.0 | -3.906597222 | -10.10164352 | -7.203905896 | 0.0 | 1.0 | null | null | CCC[C@@H](C=O)NC | [7104, 7114, 7115, 7125, 7126, 7133, 7141, 7144, 7149, 7154, 7170, 7178, 7189, 7190, 7191, 7192, 7354, 7355, 7356, 7357, 7358, 7359, 7360, 7361, 7362, 7363, 7364, 7365, 7366, 7367, 7368, 7369, 7370, 7371, 7372, 7373, 7374, 7375, 7376, 8113, 8115, 8117, 8119, 8121, 8123, 8125, 8127, 8129, 8131, 8133, 8135, 8137, 8139, 8... | ['117', '0', '0', '0', '0', '0'] | 117 | [10, 1, 1, 15, 15, 13, 14, 16, 18, 14, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.542697853 | CCC[C@H](N)C(=O)O |
3b7c944221a711052eeaf46912b0b03481ccac663c260699ea99d80bd6586386 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 123 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 124 | null | null | null | 8 | -0.194101801 | -2.62912726 | -0.102628609 | -2.747743783 | -0.000608702 | -1.112785426 | -2.62e-16 | -0.248443052 | 6.300490127 | 409.8649976 | null | CCC[C@@H](N[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.848076211 | 8.098551336 | 1.651337741 | 0.812472269 | 0.812472269 | 0.389379681 | 0.389379681 | 0.135488991 | 0.135488991 | D-norvaline | null | null | null | 44.1634868 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 115.099714 | 2.5 | 3.375 | 3.875 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 124 | H-D-Nva-OH | (2R)-2-aminopentanoic acid | 7959.312392 | 0.870384194 | 4.780829563 | 2.745638273 | 68.59801902 | null | 11.25126842 | 0.310793428 | 11.25126842 | 0.136384783 | 0.876087963 | 0.136384783 | -3.98587963 | -0.310793428 | 0.5734 | 33.8197 | 115.176 | null | null | null | Backbone | 1 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.22481702 | 13.3487518 | 13.70758556 | 7.388651025 | null | null | PEPTIDE | 439575 | H | OH | - | null | null | null | null | null | 0 | null | 22.65548194 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 25.61563439 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 36.04684459 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dNva | 29.1 | null | 92.75363284 | 0.0 | 11.25126842 | -0.876087963 | 0.0 | 0.0 | -3.906597222 | -10.10164352 | -7.203905896 | 0.0 | 1.0 | null | null | CCC[C@H](C=O)NC | [2342, 2350, 7070, 7080, 7097, 7098, 7099, 7102, 7103, 7108, 7112, 7118, 7122, 7125, 7142, 7149, 7155, 7156, 7158, 7159, 7169, 7171, 7177, 7183, 7184, 8245, 8246, 8247, 8248, 8249, 8250, 8251, 8252, 8253, 8254, 8255, 8256, 8257, 8258, 8259, 8260, 8277, 8278, 8279, 8280, 8281, 8282, 8283, 8284, 8285, 8286, 8287, 8288, 8... | ['71', '2', '0', '0', '0', '0'] | 73 | [10, 0, 0, 2, 6, 9, 10, 9, 17, 10, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.542697853 | CCC[C@@H](N)C(=O)O |
23be2e33905dd165fffd0c79b32f758a1cf21c04b3fd7d7ac5ac3eb03570d70a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 124 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 125 | null | null | null | 2 | -0.109378908 | -2.664651459 | -0.101951085 | -2.733130973 | -3.94e-16 | -1.115292478 | -9.7e-16 | -0.248836937 | 6.829826184 | 471.5217103 | null | CCC[C@H](N(C)[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.05940108 | 9.374944538 | 1.874944538 | 1.036079067 | 1.036079067 | 0.50118308 | 0.50118308 | 0.186261614 | 0.186261614 | N-methyl-L-norvaline | null | null | null | 50.72941008 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 129.1153641 | 2.111111111 | 2.888888889 | 3.333333333 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 125 | Me-Nva-OH | (2S)-2-(methylamino)pentanoic acid | 22635.38477 | 0.981049145 | 4.503290913 | 3.247279989 | 77.92481699 | null | 11.56793509 | 0.301626535 | 11.56793509 | 0.136594288 | 0.938587963 | 0.136594288 | -4.20150463 | -0.301626535 | 0.9156 | 38.447 | 129.203 | null | null | null | Backbone | 0 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.22481702 | 20.3245787 | 17.81986123 | 7.388651025 | null | null | PEPTIDE | 7010353 | H | OH | - | null | null | null | null | null | 0 | null | 25.35591553 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 25.61563439 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 40.15912026 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Nva | 20.31 | null | 108.8230248 | 0.0 | 10.62934713 | 0.0 | 0.0 | 0.0 | -4.193055556 | -10.64539352 | -11.44725624 | 0.0 | 1.0 | null | null | CCC[C@@H](C=O)N(C)C | [1876, 1878, 1879, 1880, 1881, 1882, 1883, 1884, 2153, 2154, 2155, 8139, 8140, 8143, 8144, 8147, 8148, 8353, 8373, 8409, 8410, 8419, 8420, 8423, 8424, 8426, 8427, 8429, 8432, 8433, 8435] | ['28', '3', '0', '0', '0', '0'] | 31 | [1, 0, 0, 1, 3, 4, 3, 5, 7, 7, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.52588364 | CCC[C@H](NC)C(=O)O |
48146660878430fecc2da8c8434c3315b138298c591fce5d05fb0ff84e854ffa | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 125 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 126 | null | null | null | 4 | -0.109378908 | -2.664651459 | -0.101951085 | -2.733130973 | -3.94e-16 | -1.115292478 | -9.7e-16 | -0.248836937 | 6.829826184 | 471.5217103 | null | CCC[C@@H](N(C)[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.05940108 | 9.374944538 | 1.874944538 | 1.036079067 | 1.036079067 | 0.50118308 | 0.50118308 | 0.186261614 | 0.186261614 | N-methyl-D-norvaline | null | null | null | 50.72941008 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 129.1153641 | 2.111111111 | 2.888888889 | 3.333333333 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 126 | Me-D-Nva-OH | (2R)-2-(methylamino)pentanoic acid | 22635.38477 | 0.981049145 | 4.503290913 | 3.247279989 | 77.92481699 | null | 11.56793509 | 0.301626535 | 11.56793509 | 0.136594288 | 0.938587963 | 0.136594288 | -4.20150463 | -0.301626535 | 0.9156 | 38.447 | 129.203 | null | null | null | Backbone | 0 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.22481702 | 20.3245787 | 17.81986123 | 7.388651025 | null | null | PEPTIDE | 15677248 | H | OH | - | null | null | null | null | null | 0 | null | 25.35591553 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 25.61563439 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 40.15912026 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_dNva | 20.31 | null | 108.8230248 | 0.0 | 10.62934713 | 0.0 | 0.0 | 0.0 | -4.193055556 | -10.64539352 | -11.44725624 | 0.0 | 1.0 | null | null | CCC[C@H](C=O)N(C)C | [1876, 1880, 2305, 2320, 2332] | ['3', '0', '2', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 2, 0, 2, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.52588364 | CCC[C@@H](NC)C(=O)O |
d5128e0a6bae22beadaa72c4ebc48c4a460d6b78a73de358cea2dbccec18c0a8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 126 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 127 | null | null | null | 6 | -0.016379335 | -2.638692161 | -4.43e-16 | -2.751838824 | -3.58e-16 | -1.046988622 | -1.27e-15 | -0.24413613 | 3.953254494 | 863.0737765 | null | [*]N[C@@H](CCCc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 25.11880215 | 23.85546189 | 6.855461886 | 13.52350269 | 11.84855134 | 3.401337741 | 1.937472269 | 1.937472269 | 1.076879681 | 1.076879681 | 0.541738991 | 0.541738991 | 5-phenyl-L-norvaline | null | null | null | 79.46006462 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.34397898 | 191.1310142 | 1.857142857 | 2.642857143 | 3.285714286 | 0.416666667 | null | null | null | -1.15 | 14 | 174.138 | 127 | H-Nva(Ph)-OH | (2S)-2-amino-5-phenylpentanoic acid | 1084713.378 | 2.02512184 | 6.325937829 | 3.707681233 | 109.2749952 | null | 11.77689452 | 0.31079312 | 11.77689452 | 0.136385166 | 0.94997124 | 0.136385166 | -4.262519487 | -0.31079312 | 1.7962 | 58.2917 | 191.274 | null | null | null | Backbone | 1 | 2 | null | V | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 31.6580531 | 12.33682701 | 14.24244381 | null | null | PEPTIDE | 2761813 | H | OH | - | null | null | null | null | null | 1 | null | 28.13851616 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 25.13666717 | 6.9758269 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 40.24143819 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | Nva(Ph) | 29.1 | null | 130.5262041 | 0.0 | 11.77689452 | -0.953182109 | -1.349473262 | 0.0 | -9.703932473 | -14.67680294 | -3.703041186 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCc1ccccc1 | [694, 696, 698, 700, 702, 1848, 1849, 1850, 1851, 1852, 1853, 1860, 1861, 2014, 2015, 2016, 2017, 2018, 2136, 2137, 2138, 2139, 2140, 7826, 7829, 7832, 7835, 7877, 7878, 7914] | ['29', '1', '0', '0', '0', '0'] | 30 | [0, 0, 0, 0, 0, 4, 1, 3, 14, 4, 3, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.694572568 | N[C@@H](CCCc1ccccc1)C(=O)O |
f4bfb5c85cafdd8c7ae70a41d1f5130086fbb983824c4757c00beafd45b197f3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 127 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 128 | null | null | null | 3 | -0.194101733 | -2.6605743 | -0.102628665 | -2.783594827 | -0.000608396 | -1.066037822 | -1.41e-15 | -0.246287206 | 6.602423401 | 537.6967983 | null | [*]N[C@@H](CCCN[*])C([*])=O |$_R1;;;;;;;_R3;;_R2;$| | null | 21.73205081 | 20.80267548 | 4.802675481 | 11.00277675 | 9.992978527 | 2.098551336 | 1.036079067 | 1.036079067 | 0.50118308 | 0.50118308 | 0.19139069 | 0.19139069 | Ornithine | null | null | null | 56.09409462 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 22.01430394 | 144.1262631 | 2.1 | 3.0 | 3.6 | 0.857142857 | null | null | null | -0.41 | 10 | 128.09 | 128 | H-Orn-OH | (2S)-2,5-diaminopentanoic acid | 67571.01418 | 1.170274865 | 6.706414435 | 4.4671062 | 84.78579145 | null | 11.50766074 | 0.319750883 | 11.50766074 | 0.13638583 | 0.920341081 | 0.13638583 | -4.26087963 | -0.319750883 | -0.2271 | 42.0724 | 144.218 | null | null | null | Backbone | 2 | 3 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 33.19436329 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 6262 | H | OH | H | null | null | null | null | null | 0 | null | 26.80884113 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 18.76374227 | 20.44851348 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.72861812 | 4.794537184 | 0.0 | 31.93646959 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Orn | 41.13 | null | 116.8390924 | 0.0 | 11.50766074 | -1.899639078 | 0.0 | 0.0 | -4.120355726 | -10.86012566 | -11.29996599 | 0.0 | 1.0 | null | null | CNCCC[C@@H](C=O)NC | [958, 965] | ['2', '0', '0', '0', '0', '0'] | 2 | [2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.399579623 | NCCC[C@H](N)C(=O)O |
0598f4f59bf725860bbd06a997bcf516a32323b506616ec015eed548d74f3f02 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 128 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 129 | null | null | null | 4 | -0.10204078 | -2.526568193 | -0.101574252 | -2.652923449 | -1.87e-16 | -1.007867087 | -2.01e-15 | -0.243328344 | 3.736289311 | 413.898698 | null | [*]N1CCC[C@H]1C([*])=O |$_R1;;;;;;;_R2;$| | null | 15.65470054 | 14.85546189 | 3.855461886 | 8.059401077 | 7.374944538 | 1.874944538 | 1.147882466 | 1.147882466 | 0.668888178 | 0.668888178 | 0.326015862 | 0.326015862 | Proline | null | null | null | 43.39855075 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.07834412 | 113.084064 | 2.375 | 3.25 | 3.75 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 129 | H-Pro-OH | (2S)-pyrrolidine-2-carboxylic acid | 4486.194666 | 0.96633094 | 2.266093076 | 0.892300112 | 64.93416172 | null | 11.23020833 | 0.301626343 | 11.23020833 | 0.13660535 | 0.483796296 | 0.13660535 | -3.51712963 | -0.301626343 | 0.2795 | 31.716 | 113.16 | null | null | null | Backbone | 0 | 2 | null | P | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 2 | 0 | 1 | 1 | 46 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 26.21853639 | 12.33682701 | 7.388651025 | null | null | PEPTIDE | 145742 | H | OH | - | null | null | null | null | null | 1 | null | 19.8728813 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 18.76374227 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 30.65270095 | 4.794537184 | 0.0 | 27.82419392 | 0.0 | 0.0 | 0.0 | 0 | null | null | P | 20.31 | null | 80.60759259 | 0.0 | 10.74641204 | 0.0 | 0.0 | 0.0 | -3.508680556 | -9.011365741 | -6.917291667 | 0.0 | 1.0 | null | null | CN1CCC[C@H]1C=O | [2, 3, 4, 5, 8, 11, 12, 13, 14, 15, 16, 17, 19, 48, 49, 50, 51, 52, 53, 54, 56, 62, 63, 64, 72, 73, 74, 75, 76, 80, 83, 84, 85, 100, 103, 118, 119, 121, 125, 146, 157, 173, 175, 193, 196, 226, 229, 231, 233, 235, 236, 238, 242, 247, 250, 287, 289, 291, 294, 375, 538, 549, 550, 559, 560, 573, 574, 588, 590, 592, 594, 62... | ['3,025', '1,062', '4', '1', '0', '0'] | 4,092 | [148, 1, 9, 5, 51, 136, 379, 725, 1257, 1084, 256, 27, 14, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.455108953 | O=C(O)[C@@H]1CCCN1 |
9b55f57b61525c089ea919c8e9ffc45c1eb6da9c9f1174677d0215eb809eb970 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 129 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 130 | null | null | null | 2 | -0.10204078 | -2.526568193 | -0.101574252 | -2.652923449 | -1.87e-16 | -1.007867087 | -2.01e-15 | -0.243328344 | 3.736289311 | 413.898698 | null | [*]N1CCC[C@@H]1C([*])=O |$_R1;;;;;;;_R2;$| | null | 15.65470054 | 14.85546189 | 3.855461886 | 8.059401077 | 7.374944538 | 1.874944538 | 1.147882466 | 1.147882466 | 0.668888178 | 0.668888178 | 0.326015862 | 0.326015862 | D-proline | null | null | null | 43.39855075 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.07834412 | 113.084064 | 2.375 | 3.25 | 3.75 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 130 | H-D-Pro-OH | (2R)-pyrrolidine-2-carboxylic acid | 4486.194666 | 0.96633094 | 2.266093076 | 0.892300112 | 64.93416172 | null | 11.23020833 | 0.301626343 | 11.23020833 | 0.13660535 | 0.483796296 | 0.13660535 | -3.51712963 | -0.301626343 | 0.2795 | 31.716 | 113.16 | null | null | null | Backbone | 0 | 2 | null | P | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 2 | 0 | 1 | 1 | 46 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 26.21853639 | 12.33682701 | 7.388651025 | null | null | PEPTIDE | 8988 | H | OH | - | null | null | null | null | null | 1 | null | 19.8728813 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 18.76374227 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 30.65270095 | 4.794537184 | 0.0 | 27.82419392 | 0.0 | 0.0 | 0.0 | 0 | null | null | dP | 20.31 | null | 80.60759259 | 0.0 | 10.74641204 | 0.0 | 0.0 | 0.0 | -3.508680556 | -9.011365741 | -6.917291667 | 0.0 | 1.0 | null | null | CN1CCC[C@@H]1C=O | [6, 7, 9, 10, 12, 13, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 966, 968, 969, 970, 971, 972, 973, 975, 980, 999, 1000, 1001, 1002, 1003, 1004, 1005, 1006, 1007, 1008, 1009, 1010, 1011, 1012, 1013, 1014, 1015, 1016, 1017, 1018, 1026, 1027, 10... | ['3,388', '885', '14', '0', '0', '0'] | 4,287 | [192, 6, 27, 27, 66, 141, 390, 734, 1256, 1237, 202, 6, 3, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.455108953 | O=C(O)[C@H]1CCCN1 |
9fadf963d3e594c99353a38e672066a99a4670069330d1a624251085b1a909ee | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 130 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 131 | null | null | null | 8 | -0.009116873 | -2.547972291 | -2.55e-16 | -2.749247576 | -2.39e-16 | -0.976113313 | 7.16e-16 | -0.24406229 | 3.787996979 | 673.4728736 | null | [*]N[C@@H](Cc1cccnc1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 19.24855867 | 17.80267548 | 5.802675481 | 10.59598234 | 8.795764932 | 2.848551336 | 1.647882466 | 1.647882466 | 0.918888178 | 0.918888178 | 0.484095789 | 0.484095789 | 3-(3-pyridyl)-L-alanine | null | null | null | 60.93274911 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 16.4901862 | 164.094963 | 2.333333333 | 3.25 | 4.0 | 0.333333333 | null | null | null | -1.22 | 12 | 152.112 | 131 | H-3Pal-OH | (2S)-2-amino-3-pyridin-3-ylpropanoic acid | 59285.50387 | 1.986959573 | 4.616004026 | 2.432791231 | 88.73990648 | null | 11.54899928 | 0.310517495 | 11.54899928 | 0.1367273 | 0.701944917 | 0.1367273 | -3.665164872 | -0.310517495 | 0.411 | 46.8527 | 164.208 | null | null | null | Backbone | 1 | 3 | null | A | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 1 | 3 | 0 | 5 | 0 | 0 | 0 | 64 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 4.983978521 | 0.0 | 0.0 | 0.0 | 6.042418708 | 24.954622 | 19.1995832 | 12.87168525 | null | null | PEPTIDE | 152953 | H | OH | - | null | null | null | null | null | 1 | null | 21.28472338 | 6.262212162 | 0.0 | 10.29379187 | 0.0 | 12.39081737 | 6.9758269 | 29.99407933 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 24.23991005 | 11.16746209 | 0.0 | 20.64179561 | 24.43062784 | 1.411842078 | 0.0 | 0 | null | null | 3Pal | 41.99 | null | 89.41467447 | 0.0 | 14.75318437 | -0.701944917 | -1.124444444 | 0.0 | -5.626381803 | -7.509510149 | -3.455577523 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1cccnc1 | [586, 594, 595, 1848, 1849, 1850, 1851, 1852, 1860, 1861, 1989, 2022] | ['12', '0', '0', '0', '0', '0'] | 12 | [0, 0, 0, 0, 0, 0, 1, 2, 5, 2, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.655297397 | N[C@@H](Cc1cccnc1)C(=O)O |
e0f63dcfb575cd60694ccab66f3c51a73d00250ae742c9d55e35ab389b34f33c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 131 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 132 | null | null | null | 6 | -0.014592133 | -2.549578143 | -1.27e-16 | -2.74920997 | -4.78e-17 | -0.976107131 | 2.9e-15 | -0.244062181 | 3.820845285 | 647.2228736 | null | [*]N[C@@H](Cc1ccncc1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 19.24855867 | 17.80267548 | 5.802675481 | 10.59598234 | 8.795764932 | 2.848551336 | 1.647882466 | 1.647882466 | 0.925486479 | 0.925486479 | 0.484095789 | 0.484095789 | 3-(4-pyridyl)-L-alanine | null | null | null | 60.93274911 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 16.4901862 | 164.094963 | 2.166666667 | 2.916666667 | 3.5 | 0.333333333 | null | null | null | -1.22 | 12 | 152.112 | 132 | H-4Pal-OH | (2S)-2-amino-3-pyridin-4-ylpropanoic acid | 59893.0327 | 1.986959573 | 4.616004026 | 2.432791231 | 88.73990648 | null | 11.56193547 | 0.310518291 | 11.56193547 | 0.13672631 | 0.706468254 | 0.13672631 | -3.67650463 | -0.310518291 | 0.411 | 46.8527 | 164.208 | null | null | null | Backbone | 1 | 3 | null | A | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 1 | 3 | 0 | 5 | 0 | 0 | 0 | 64 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 4.983978521 | 0.0 | 0.0 | 0.0 | 0.0 | 30.99704071 | 19.1995832 | 12.87168525 | null | null | PEPTIDE | 7009701 | H | OH | - | null | null | null | null | null | 1 | null | 21.28472338 | 6.262212162 | 0.0 | 10.29379187 | 0.0 | 12.39081737 | 6.9758269 | 29.99407933 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 24.23991005 | 11.16746209 | 0.0 | 20.64179561 | 24.43062784 | 1.411842078 | 0.0 | 0 | null | null | 4Pal | 41.99 | null | 89.56246717 | 0.0 | 14.75635972 | -0.706468254 | -1.13462963 | 0.0 | -5.763880858 | -7.502350718 | -3.461497425 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccncc1 | [1995, 1997] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.655297397 | N[C@@H](Cc1ccncc1)C(=O)O |
a68efff92a0575f8bad23d103c7d353db06b0c57ce531e9d5dffb2f19ea71241 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 133 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 134 | null | null | null | 7 | -0.102050716 | -2.770055013 | -0.101575366 | -2.811256537 | -2.49e-16 | -1.111143019 | -2.55e-16 | -0.243366739 | 3.932014565 | 495.1072985 | null | [*]N1CCCC[C@H]1C([*])=O |$_R1;;;;;;;;_R2;$| | null | 18.15470054 | 17.35546189 | 4.355461886 | 9.309401077 | 8.624944538 | 2.124944538 | 1.272882466 | 1.272882466 | 0.731388178 | 0.731388178 | 0.357265862 | 0.357265862 | Pipecolic acid | null | null | null | 49.77147565 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 127.099714 | 2.111111111 | 3.0 | 3.666666667 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 134 | H-Pip-OH | (2S)-piperidine-2-carboxylic acid | 14919.14601 | 1.07385794 | 2.968144675 | 1.516123665 | 74.10904483 | null | 11.47156321 | 0.301626351 | 11.47156321 | 0.136604491 | 0.676921296 | 0.136604491 | -3.81712963 | -0.301626351 | 0.6696 | 36.333 | 127.187 | null | null | null | Backbone | 0 | 2 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 2 | 0 | 1 | 1 | 52 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 6.372924901 | 26.21853639 | 15.07834412 | 7.388651025 | null | null | PEPTIDE | 439227 | H | OH | - | null | null | null | null | null | 1 | null | 22.61439841 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 25.13666717 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 30.65270095 | 4.794537184 | 0.0 | 36.93863593 | 0.0 | 0.0 | 0.0 | 0 | null | null | Pip | 20.31 | null | 97.10531179 | 0.0 | 10.79464191 | 0.0 | 0.0 | 0.0 | -3.808680556 | -13.49898148 | -7.425625 | 0.0 | 1.0 | null | null | CN1CCCC[C@H]1C=O | [963, 7762, 7766, 7770, 7774, 7778, 7782, 7879, 7880, 7884, 7885, 7886, 7887, 7888, 7889, 7890, 7893, 7900, 7901, 7920, 7932, 7934, 7935, 7936, 7951] | ['23', '2', '0', '0', '0', '0'] | 25 | [0, 1, 0, 0, 3, 1, 2, 11, 7, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.482416316 | O=C(O)[C@@H]1CCCCN1 |
f4220f1dc4ee526224dd03e62f0599062c681be24c346197cb96d5a2046d9f07 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 134 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 135 | null | null | null | 4 | -0.102050716 | -2.770055013 | -0.101575366 | -2.811256537 | -2.49e-16 | -1.111143019 | -2.55e-16 | -0.243366739 | 3.932014565 | 495.1072985 | null | [*]N1CCCC[C@@H]1C([*])=O |$_R1;;;;;;;;_R2;$| | null | 18.15470054 | 17.35546189 | 4.355461886 | 9.309401077 | 8.624944538 | 2.124944538 | 1.272882466 | 1.272882466 | 0.731388178 | 0.731388178 | 0.357265862 | 0.357265862 | D-pipecolic acid | null | null | null | 49.77147565 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 127.099714 | 2.111111111 | 3.0 | 3.666666667 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 135 | H-D-Pip-OH | (2R)-piperidine-2-carboxylic acid | 14919.14601 | 1.07385794 | 2.968144675 | 1.516123665 | 74.10904483 | null | 11.47156321 | 0.301626351 | 11.47156321 | 0.136604491 | 0.676921296 | 0.136604491 | -3.81712963 | -0.301626351 | 0.6696 | 36.333 | 127.187 | null | null | null | Backbone | 0 | 2 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 2 | 0 | 1 | 1 | 52 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 6.372924901 | 26.21853639 | 15.07834412 | 7.388651025 | null | null | PEPTIDE | 736316 | H | OH | - | null | null | null | null | null | 1 | null | 22.61439841 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 25.13666717 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 30.65270095 | 4.794537184 | 0.0 | 36.93863593 | 0.0 | 0.0 | 0.0 | 0 | null | null | dPip | 20.31 | null | 97.10531179 | 0.0 | 10.79464191 | 0.0 | 0.0 | 0.0 | -3.808680556 | -13.49898148 | -7.425625 | 0.0 | 1.0 | null | null | CN1CCCC[C@@H]1C=O | [1962, 1966, 2150, 2156] | ['3', '1', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.482416316 | O=C(O)[C@H]1CCCCN1 |
19ab14d0d64d96c9e26a14dd1f7d37f513723bb6d391a65910723e8465dde74c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 135 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 136 | null | null | null | 2 | -2.99e-16 | -2.605577445 | -3.79e-16 | -2.755244115 | -2.62e-16 | -1.015728557 | 1.67e-17 | -0.24418985 | 3.810692075 | 778.0723178 | null | [*]N[C@@H](CCC(=O)N1CCCC1)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 26.30940108 | 24.71092377 | 6.710923772 | 13.62478522 | 12.22349587 | 3.276282279 | 1.926641828 | 1.926641828 | 1.097313105 | 1.097313105 | 0.542058252 | 0.542058252 | N,N-pyrrolidinyl glutamine | null | null | null | 73.85825332 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.71473753 | 198.1368278 | 2.0 | 2.714285714 | 3.285714286 | 0.8 | null | null | null | -0.9 | 14 | 180.122 | 136 | N.D | (2S)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoic acid | 1131780.405 | 1.982993352 | 5.751479495 | 3.103837614 | 109.9981646 | null | 12.88344718 | 0.342702237 | 12.88344718 | 0.222137849 | 0.892563303 | 0.222137849 | -4.458090042 | -0.342702237 | 0.1759 | 53.9597 | 198.266 | null | null | null | Backbone | 1 | 4 | null | Q | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 6 | 0 | 1 | 1 | 80 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 26.0946016 | 39.92802261 | 7.388651025 | null | null | PEPTIDE | 67154375 | H | OH | - | null | null | null | null | null | 1 | null | 34.3038119 | 12.16939189 | 0.0 | 10.20972308 | 0.0 | 31.50959207 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 43.05674036 | 9.589074368 | 0.0 | 48.79459506 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Pye | 49.41 | null | 136.3108391 | 0.0 | 23.71059831 | -1.063241922 | 0.0 | -2.625401077 | -4.283136338 | -19.03429931 | -11.68202546 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCC(=O)N1CCCC1 | [7392, 7393, 7399, 7402, 7404, 7405, 7421, 7422, 7423, 7424, 7425, 7426, 7427, 7428, 7429, 7430, 7431, 7432, 7433, 7434, 7435] | ['21', '0', '0', '0', '0', '0'] | 21 | [0, 0, 0, 1, 0, 2, 6, 5, 4, 3, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.640881349 | N[C@@H](CCC(=O)N1CCCC1)C(=O)O |
1c97a8e5eb5a34a6adef47bbe2dac727380d05c1398fe9aebc21490b4eecde3d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 136 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 137 | null | null | null | 7 | -2.99e-16 | -2.605577445 | -3.79e-16 | -2.755244115 | -2.62e-16 | -1.015728557 | 1.67e-17 | -0.24418985 | 3.810692075 | 778.0723178 | null | [*]N[C@H](CCC(=O)N1CCCC1)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 26.30940108 | 24.71092377 | 6.710923772 | 13.62478522 | 12.22349587 | 3.276282279 | 1.926641828 | 1.926641828 | 1.097313105 | 1.097313105 | 0.542058252 | 0.542058252 | D-N,N-pyrrolidinyl glutamine | null | null | null | 73.85825332 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.71473753 | 198.1368278 | 2.0 | 2.714285714 | 3.285714286 | 0.8 | null | null | null | -0.9 | 14 | 180.122 | 137 | N.D | (2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoic acid | 1131780.405 | 1.982993352 | 5.751479495 | 3.103837614 | 109.9981646 | null | 12.88344718 | 0.342702237 | 12.88344718 | 0.222137849 | 0.892563303 | 0.222137849 | -4.458090042 | -0.342702237 | 0.1759 | 53.9597 | 198.266 | null | null | null | Backbone | 1 | 4 | null | Q | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 6 | 0 | 1 | 1 | 80 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 26.0946016 | 39.92802261 | 7.388651025 | null | null | PEPTIDE | 156188098 | H | OH | - | null | null | null | null | null | 1 | null | 34.3038119 | 12.16939189 | 0.0 | 10.20972308 | 0.0 | 31.50959207 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 43.05674036 | 9.589074368 | 0.0 | 48.79459506 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dPye | 49.41 | null | 136.3108391 | 0.0 | 23.71059831 | -1.063241922 | 0.0 | -2.625401077 | -4.283136338 | -19.03429931 | -11.68202546 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CCC(=O)N1CCCC1 | [7389, 7390, 7391, 7395, 7396, 7397, 7398, 7401, 7403, 7406, 7407, 7408, 7409, 7410, 7411, 7412, 7413, 7414, 7415, 7416, 7417, 7418, 7419, 7420] | ['24', '0', '0', '0', '0', '0'] | 24 | [0, 0, 0, 0, 1, 0, 5, 3, 8, 5, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.640881349 | N[C@H](CCC(=O)N1CCCC1)C(=O)O |
23ad9ab6e9f69f73c73c76908a7b0b86f659889b1c18bb5a71583dbec1dc0fae | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 137 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 138 | null | null | null | 8 | -1.75e-16 | -2.590287311 | -8.7e-17 | -2.757810352 | -7.97e-17 | -1.000144442 | -2.5e-16 | -0.244084833 | 6.287665953 | 461.0230591 | null | NC(=O)CC[C@H](N[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 18.30940108 | 16.71092377 | 4.710923772 | 9.452135487 | 7.92070947 | 2.079068684 | 1.117624834 | 1.117624834 | 0.496312417 | 0.496312417 | 0.188955359 | 0.188955359 | Glutamine | null | null | null | 48.93849139 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 16.57235324 | 144.0898776 | 2.5 | 3.3 | 3.8 | 0.666666667 | null | null | null | -0.9 | 10 | 132.078 | 138 | H-Gln-OH | (2S)-2,5-diamino-5-oxopentanoic acid | 15318.61554 | 1.47781243 | 4.930817534 | 4.026688005 | 76.81057458 | null | 11.41247496 | 0.369678912 | 11.41247496 | 0.216987004 | 0.850896636 | 0.216987004 | -4.035300926 | -0.369678912 | -0.9612 | 37.3401 | 144.174 | null | null | null | Backbone | 3 | 4 | null | Q | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 0 | 6 | 0 | 0 | 0 | 58 | null | null | null | null | 15.82406751 | 9.044812797 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 15.96823479 | 7.388651025 | null | null | PEPTIDE | 5961 | H | OH | - | null | null | null | null | null | 0 | null | 26.16142761 | 12.16939189 | 0.0 | 5.309813353 | 5.719716976 | 18.76374227 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 0.0 | 25.16311126 | 9.589074368 | 0.0 | 25.08267681 | 0.0 | 4.235526235 | 0.0 | 0 | null | null | Q | 72.19 | null | 85.29457034 | 0.0 | 22.69426115 | -0.904092498 | -0.850896636 | -2.144151077 | -3.950972222 | -10.22855442 | -3.576831302 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCC(N)=O | [597, 2405, 7191, 7192, 7355, 7356, 7357, 7358, 7359, 7360, 7361, 7362, 7363, 7364, 7365, 7366, 7367, 7368, 7369, 7370, 7371, 7372, 7373, 7374, 7375, 7376] | ['26', '0', '0', '0', '0', '0'] | 26 | [3, 0, 1, 11, 9, 0, 1, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.48795413 | NC(=O)CC[C@H](N)C(=O)O |
a77a7b58addf83b02a3d8b9bf842f51b6ee556a877b510f18e9da066d43de9d6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 138 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 139 | null | null | null | 2 | -1.78e-16 | -2.638572217 | -1.72e-16 | -2.743606384 | -3.54e-17 | -1.035966596 | -2.42e-16 | -0.244322203 | 6.808544403 | 524.2788014 | null | CN([*])[C@@H](CCC(N)=O)C([*])=O |$;;_R1;;;;;;;;_R2;$| | null | 20.80940108 | 19.21092377 | 5.210923772 | 10.66346035 | 9.197102672 | 2.302675481 | 1.341231631 | 1.341231631 | 0.608115816 | 0.608115816 | 0.239727982 | 0.239727982 | N-methyl-L-glutamine | null | null | null | 55.50441467 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.27278683 | 158.1055277 | 2.181818182 | 2.909090909 | 3.363636364 | 0.714285714 | null | null | null | -0.9 | 11 | 144.089 | 139 | Me-Gln-OH | (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid | 43671.37332 | 1.567401286 | 4.845799854 | 4.49692187 | 86.13737255 | null | 11.59845285 | 0.369678911 | 11.59845285 | 0.216987138 | 0.914991024 | 0.216987138 | -4.250925926 | -0.369678911 | -0.619 | 41.9674 | 158.201 | null | null | null | Backbone | 2 | 4 | null | Q | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 7 | 0 | 0 | 0 | 64 | null | null | null | null | 10.51425416 | 7.632970719 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 9.694446915 | 0.0 | 0.0 | 0.0 | 0.0 | 20.3245787 | 20.08051046 | 7.388651025 | null | null | PEPTIDE | 160669 | H | OH | - | null | null | null | null | null | 0 | null | 28.8618612 | 12.16939189 | 0.0 | 4.899909731 | 5.719716976 | 18.76374227 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.719716976 | 0.0 | 0.0 | 0.0 | 37.03884789 | 9.589074368 | 0.0 | 29.19495248 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | meQ | 63.4 | null | 101.2640887 | 0.0 | 22.21461593 | 0.0 | -0.914991024 | -2.244066043 | -4.237430556 | -10.77230442 | -7.726579271 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CCC(N)=O | [963] | ['0', '1', '0', '0', '0', '0'] | 1 | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.542300913 | CN[C@@H](CCC(N)=O)C(=O)O |
c69f084b9fa65684c5b82aec515cad93a019b87bb8aa8bcd9d35117222579102 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 139 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 140 | null | null | null | 1 | -1.13e-16 | -2.596045449 | -1.27e-16 | -2.758099364 | -1.65e-16 | -1.001187369 | -1.93e-17 | -0.24627008 | 6.380338526 | 540.2788014 | null | CNC(=O)CC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 20.80940108 | 19.21092377 | 5.210923772 | 10.66346035 | 9.197102672 | 2.302675481 | 1.229428233 | 1.229428233 | 0.597857663 | 0.597857663 | 0.216906208 | 0.216906208 | N5-methyl-L-glutamine | null | null | null | 55.50441467 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.27278683 | 158.1055277 | 2.090909091 | 2.909090909 | 3.454545455 | 0.714285714 | null | null | null | -0.9 | 11 | 144.089 | 140 | H-Gln(Me)-OH | 2-amino-5-(methylamino)-5-oxopentanoic acid | 49404.59063 | 1.567401286 | 5.852867366 | 4.49692187 | 86.13737255 | null | 11.88684996 | 0.359178328 | 11.88684996 | 0.219310191 | 0.913396636 | 0.219310191 | -4.197800926 | -0.359178328 | -0.7005 | 42.2124 | 158.201 | null | null | null | Backbone | 2 | 4 | null | Q | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 0 | 7 | 0 | 0 | 0 | 64 | null | null | null | null | 15.41416389 | 9.044812797 | 1.411842078 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 27.05633736 | 7.388651025 | null | null | PEPTIDE | 922 | H | OH | - | null | null | null | null | null | 0 | null | 28.8618612 | 12.16939189 | 0.0 | 10.61962671 | 0.0 | 18.76374227 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.13893816 | 9.589074368 | 0.0 | 29.19495248 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Gln(Me) | 58.2 | null | 100.4629515 | 0.0 | 23.30130397 | -1.881583522 | 0.0 | -2.35248441 | -4.076397392 | -10.68639881 | -7.184058012 | 0.0 | 1.0 | null | null | CNC(=O)CC[C@@H](C=O)NC | [604, 605, 2236, 2237, 2238] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.520065597 | CNC(=O)CC[C@H](N)C(=O)O |
b8721122c1ece71868cbb9181c41d14472b881909a19b8cb289261cf6a023a19 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 140 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 141 | null | null | null | 6 | -2.56e-16 | -2.608011424 | -2.05e-16 | -2.756185791 | -1.48e-16 | -1.009596087 | -5.92e-16 | -0.246562433 | 6.713239297 | 605.604463 | null | CN(C)C(=O)CC[C@H](N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 23.30940108 | 21.71092377 | 5.710923772 | 11.87478522 | 10.47349587 | 2.526282279 | 1.45303503 | 1.45303503 | 0.699402909 | 0.699402909 | 0.244857058 | 0.244857058 | N5,N5-dimethyl-L-glutamine | null | null | null | 62.07033795 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 21.97322042 | 172.1211778 | 2.083333333 | 2.833333333 | 3.333333333 | 0.75 | null | null | null | -0.9 | 12 | 156.1 | 141 | H-Gln(Me2)-OH | (2S)-2-amino-5-(dimethylamino)-5-oxopentanoic acid | 142097.5698 | 1.662205487 | 5.712594768 | 4.077938665 | 95.46417052 | null | 12.36122496 | 0.348823349 | 12.36122496 | 0.221621101 | 0.975896636 | 0.221621101 | -4.360300926 | -0.348823349 | -0.3583 | 46.8397 | 172.228 | null | null | null | Backbone | 1 | 4 | null | Q | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 8 | 0 | 0 | 0 | 70 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 38.14443993 | 7.388651025 | null | null | PEPTIDE | 12679610 | H | OH | - | null | null | null | null | null | 0 | null | 31.56229479 | 12.16939189 | 0.0 | 10.20972308 | 0.0 | 18.76374227 | 20.9274807 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.01467479 | 9.589074368 | 0.0 | 33.30722815 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Gln(Me2) | 49.41 | null | 116.2042493 | 0.0 | 22.93245016 | -1.032281274 | 0.0 | -2.560817744 | -4.201822562 | -11.1442432 | -11.36420139 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCC(=O)N(C)C | [598, 2212, 2213, 2214] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 1, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.576171121 | CN(C)C(=O)CC[C@H](N)C(=O)O |
9f587b52bf9d24af55fb60096ea6db11141a22aeb5b3879219a3888c42672876 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 141 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 142 | null | null | null | 6 | -2.56e-16 | -2.608011424 | -2.05e-16 | -2.756185791 | -1.48e-16 | -1.009596087 | -5.92e-16 | -0.246562433 | 6.713239297 | 605.604463 | null | CN(C)C(=O)CC[C@@H](N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 23.30940108 | 21.71092377 | 5.710923772 | 11.87478522 | 10.47349587 | 2.526282279 | 1.45303503 | 1.45303503 | 0.699402909 | 0.699402909 | 0.244857058 | 0.244857058 | N5,N5-dimethyl-D-glutamine | null | null | null | 62.07033795 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 21.97322042 | 172.1211778 | 2.083333333 | 2.833333333 | 3.333333333 | 0.75 | null | null | null | -0.9 | 12 | 156.1 | 142 | H-D-Gln(Me2)-OH | (2R)-2-amino-5-(dimethylamino)-5-oxopentanoic acid | 142097.5698 | 1.662205487 | 5.712594768 | 4.077938665 | 95.46417052 | null | 12.36122496 | 0.348823349 | 12.36122496 | 0.221621101 | 0.975896636 | 0.221621101 | -4.360300926 | -0.348823349 | -0.3583 | 46.8397 | 172.228 | null | null | null | Backbone | 1 | 4 | null | Q | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 8 | 0 | 0 | 0 | 70 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 38.14443993 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 31.56229479 | 12.16939189 | 0.0 | 10.20972308 | 0.0 | 18.76374227 | 20.9274807 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.01467479 | 9.589074368 | 0.0 | 33.30722815 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dGln(Me2) | 49.41 | null | 116.2042493 | 0.0 | 22.93245016 | -1.032281274 | 0.0 | -2.560817744 | -4.201822562 | -11.1442432 | -11.36420139 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CCC(=O)N(C)C | [7437] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.576171121 | CN(C)C(=O)CC[C@@H](N)C(=O)O |
7fd400d1fb630dddf157dccb94a248f793d9ab25ed368964a836b31bfe65369a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 142 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 143 | null | null | null | 9 | -7.08e-17 | -2.590779648 | -7.29e-17 | -2.755968663 | 5.49e-17 | -0.999591761 | 1.53e-15 | -0.245719314 | 6.585092521 | 743.7692048 | null | CS(=O)(=O)NC(=O)CC[C@H](N[*])C([*])=O |$;;;;;;;;;;;_R1;;_R2;$| | null | 23.30940108 | 20.43566864 | 7.252165224 | 11.91346035 | 9.693527539 | 4.239163677 | 1.683978266 | 2.816685132 | 0.699402909 | 1.105583892 | 0.320929636 | 0.584878189 | N5-mesyl-L-glutamine | null | null | null | 64.14110928 | 18.00687135 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.27278683 | 222.0674279 | 1.928571429 | 2.642857143 | 3.142857143 | 0.714285714 | null | null | null | -0.95 | 14 | 208.154 | 143 | H-Gln(Mes)-OH | (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoic acid | 169426.4651 | 2.792345482 | 5.711649246 | 6.553501123 | 102.8981484 | null | 12.06434996 | 0.310780998 | 12.06434996 | 0.23298985 | 1.076401526 | 0.23298985 | -5.854315043 | -0.310780998 | -1.3707 | 51.1322 | 222.266 | null | null | null | Backbone | 2 | 6 | null | Q | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 7 | 0 | 8 | 0 | 0 | 0 | 82 | null | null | null | null | 10.10435054 | 9.044812797 | 1.411842078 | 15.93047088 | 0.0 | 0.0 | 9.509656798 | 8.417796984 | 0.0 | 0.0 | 0.0 | 13.3487518 | 20.08051046 | 13.57257513 | null | null | PEPTIDE | 9964556 | H | OH | - | null | null | null | null | null | 0 | null | 37.27965818 | 22.19268305 | 0.0 | 10.02493297 | 0.0 | 18.76374227 | 13.159751 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.02493297 | 0.0 | 0.0 | 0.0 | 39.76483235 | 19.61236552 | 0.0 | 29.19495248 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Gln(Mes) | 92.34 | null | 122.0132099 | 0.0 | 23.54092589 | -1.076401526 | 0.0 | -2.731072373 | -4.248021424 | -15.37682091 | -3.767504527 | -5.854315043 | 1.0 | null | null | CN[C@H](C=O)CCC(=O)NS(C)(=O)=O | [1913, 1914, 1915, 1916, 1917, 1918, 1919, 1920, 1921, 1922, 1923, 1924] | ['12', '0', '0', '0', '0', '0'] | 12 | [0, 0, 0, 1, 1, 4, 6, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.540835986 | CS(=O)(=O)NC(=O)CC[C@H](N)C(=O)O |
6691d71be4bfd7958950cb0a2f0ae85314bd5bce2381a11430e265a93a4ebbbb | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 143 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 144 | null | null | null | 9 | -1.14e-16 | -2.649962768 | -0.0943481 | -2.790433881 | -3.77e-16 | -1.045583524 | -4.18e-16 | -0.244136647 | 6.664114981 | 616.6042465 | null | NC(=N)NCCC[C@H](N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 23.09385813 | 21.69710267 | 5.697102672 | 12.15082389 | 10.28183291 | 2.545764932 | 1.336079067 | 1.336079067 | 0.60118308 | 0.60118308 | 0.24139069 | 0.24139069 | Arginine | null | null | null | 60.79753927 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.402308355 | 22.13755451 | 172.1324111 | 2.416666667 | 3.333333333 | 3.916666667 | 0.714285714 | null | null | null | -1.1 | 12 | 156.104 | 144 | H-Arg-OH | (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid | 215939.2772 | 1.592565704 | 6.600277754 | 5.667268646 | 94.98520304 | null | 11.59818736 | 0.370160438 | 11.59818736 | 0.190986673 | 0.577088845 | 0.190986673 | -4.264082577 | -0.370160438 | -0.96343 | 48.0625 | 172.232 | null | null | null | Backbone | 5 | 5 | null | R | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 5 | 0 | 7 | 0 | 0 | 0 | 70 | null | null | null | null | 21.13388087 | 9.044812797 | 11.60692288 | 0.0 | 0.0 | 0.0 | 5.402308355 | 0.0 | 0.0 | 0.0 | 0.0 | 19.7216767 | 18.83368669 | 7.388651025 | null | null | PEPTIDE | 6322 | H | OH | - | null | null | null | null | null | 0 | null | 26.93209169 | 12.22176673 | 5.402308355 | 10.61962671 | 5.719716976 | 18.76374227 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 16.33934368 | 0.0 | 0.0 | 0.0 | 31.71234578 | 4.794537184 | 5.402308355 | 27.82419392 | 0.0 | 7.059210392 | 0.0 | 0 | null | null | R | 91.0 | null | 117.8898616 | 0.0 | 11.59818736 | 0.78752866 | -0.577088845 | -1.462030935 | -4.129139621 | -10.85362213 | -7.670362733 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCNC(=N)N | [1093, 2410, 7440, 7441, 7442, 7443, 7444, 7445, 7446, 7447, 7448, 7449, 7450] | ['12', '1', '0', '0', '0', '0'] | 13 | [2, 0, 0, 0, 0, 0, 5, 2, 2, 2, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.179593688 | N=C(N)NCCC[C@H](N)C(=O)O |
06ac61a134d1c7c2571aa7c7235c27da1053ff467d48ffa4f9775ef57e1901aa | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 144 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 145 | null | null | null | 1 | -1.14e-16 | -2.649962768 | -0.0943481 | -2.790433881 | -3.77e-16 | -1.045583524 | -4.18e-16 | -0.244136647 | 6.664114981 | 616.6042465 | null | NC(=N)NCCC[C@@H](N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 23.09385813 | 21.69710267 | 5.697102672 | 12.15082389 | 10.28183291 | 2.545764932 | 1.336079067 | 1.336079067 | 0.60118308 | 0.60118308 | 0.24139069 | 0.24139069 | D-arginine | null | null | null | 60.79753927 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.402308355 | 22.13755451 | 172.1324111 | 2.416666667 | 3.333333333 | 3.916666667 | 0.714285714 | null | null | null | -1.1 | 12 | 156.104 | 145 | H-D-Arg-OH | (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid | 215939.2772 | 1.592565704 | 6.600277754 | 5.667268646 | 94.98520304 | null | 11.59818736 | 0.370160438 | 11.59818736 | 0.190986673 | 0.577088845 | 0.190986673 | -4.264082577 | -0.370160438 | -0.96343 | 48.0625 | 172.232 | null | null | null | Backbone | 5 | 5 | null | R | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 5 | 0 | 7 | 0 | 0 | 0 | 70 | null | null | null | null | 21.13388087 | 9.044812797 | 11.60692288 | 0.0 | 0.0 | 0.0 | 5.402308355 | 0.0 | 0.0 | 0.0 | 0.0 | 19.7216767 | 18.83368669 | 7.388651025 | null | null | PEPTIDE | 71070 | H | OH | - | null | null | null | null | null | 0 | null | 26.93209169 | 12.22176673 | 5.402308355 | 10.61962671 | 5.719716976 | 18.76374227 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 16.33934368 | 0.0 | 0.0 | 0.0 | 31.71234578 | 4.794537184 | 5.402308355 | 27.82419392 | 0.0 | 7.059210392 | 0.0 | 0 | null | null | dR | 91.0 | null | 117.8898616 | 0.0 | 11.59818736 | 0.78752866 | -0.577088845 | -1.462030935 | -4.129139621 | -10.85362213 | -7.670362733 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CCCNC(=N)N | [1093, 8112] | ['2', '0', '0', '0', '0', '0'] | 2 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.179593688 | N=C(N)NCCC[C@@H](N)C(=O)O |
0fce36c7870c8e8ddfcf1e13644c7d134b68e54c89746c675b68db8081f0bc53 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 145 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 146 | null | null | null | 9 | -2e-16 | -2.652875745 | -3.51e-16 | -2.791029731 | -2.35e-16 | -1.045624927 | -4.88e-16 | -0.246269998 | 7.051631944 | 782.3843404 | null | C/N=C(\NC)NCCC[C@H](N[*])C([*])=O |$;;;;;;;;;;;_R1;;_R2;$| | null | 28.09385813 | 26.69710267 | 6.697102672 | 14.50859537 | 12.83461931 | 2.992978527 | 1.559685865 | 1.559685865 | 0.80118308 | 0.80118308 | 0.31639069 | 0.31639069 | N3,N4-dimethylarginine | null | null | null | 74.33928945 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.992404733 | 27.53842169 | 200.1637113 | 1.928571429 | 2.857142857 | 3.5 | 0.777777778 | null | null | null | -1.1 | 14 | 180.126 | 146 | H-Arg(Me,Me)-OH | (2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid | 1980711.974 | 1.795156298 | 8.496118022 | 5.529263496 | 113.638799 | null | 11.77236091 | 0.35949118 | 11.77236091 | 0.190214117 | 0.765213845 | 0.190214117 | -4.462583853 | -0.35949118 | -0.6517 | 58.5671 | 200.286 | null | null | null | Backbone | 3 | 5 | null | R | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 0 | 9 | 0 | 0 | 0 | 82 | null | null | null | null | 20.72397724 | 9.044812797 | 8.783238725 | 0.0 | 0.0 | 0.0 | 4.992404733 | 0.0 | 0.0 | 0.0 | 0.0 | 19.7216767 | 41.00989183 | 7.388651025 | null | null | PEPTIDE | 169148 | H | OH | - | null | null | null | null | null | 0 | null | 32.33295887 | 12.22176673 | 0.0 | 15.92944006 | 4.992404733 | 18.76374227 | 27.42434039 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 15.92944006 | 0.0 | 0.0 | 0.0 | 45.66399958 | 4.794537184 | 0.0 | 36.04874526 | 4.992404733 | 4.235526235 | 0.0 | 0 | null | null | Arg(Me,Me) | 65.52 | null | 149.1610014 | 0.0 | 14.49712927 | -2.77590262 | 0.0 | -1.878697602 | -4.289729899 | -11.41038116 | -15.22008611 | 0.0 | 1.0 | null | null | C/N=C(\NC)NCCC[C@@H](C=O)NC | [] | ['0', '0', '0', '0', '0', '0'] | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.230606188 | C/N=C(\NC)NCCC[C@H](N)C(=O)O |
55be93833ddeae2f5d1a0f6f6b2706bcc4a0087f8556d610f672afa6da401fca | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 146 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 147 | null | null | null | 9 | -0.193993807 | -2.531076563 | -0.102628636 | -2.772310472 | -0.000608932 | -1.017137118 | -1.35e-15 | -0.244024526 | 5.54956705 | 277.1727756 | null | OC[C@H](N[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 13.36180732 | 12.26371018 | 3.263710176 | 6.908736383 | 5.710923772 | 1.355461886 | 0.664534342 | 0.664534342 | 0.305152564 | 0.305152564 | 0.06647688 | 0.06647688 | Serine | null | null | null | 31.12473013 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 12.43835163 | 103.0633285 | 3.0 | 3.857142857 | 4.285714286 | 0.75 | null | null | null | -0.41 | 7 | 94.049 | 147 | H-Ser-OH | (2S)-2-amino-3-hydroxypropanoic acid | 1231.883075 | 0.96738299 | 3.768890877 | 2.305563506 | 55.1291568 | null | 10.82354167 | 0.394290192 | 10.82354167 | 0.210137046 | 0.676712963 | 0.210137046 | -3.472222222 | -0.394290192 | -1.2344 | 25.9975 | 103.121 | null | null | null | Backbone | 2 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 4.112275669 | 16.68915338 | null | null | PEPTIDE | 5951 | H | OH | - | null | null | null | null | null | 0 | null | 20.91049735 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 6.017892468 | 13.53481214 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.35492462 | 4.794537184 | 0.0 | 9.595309893 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | S | 49.33 | null | 61.55196759 | 0.0 | 10.82354167 | 2.747037037 | 0.0 | 0.0 | -3.472222222 | -2.003819444 | -6.729837963 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CO | [29, 31, 573, 615, 619, 918, 921, 955, 956, 1823, 1824, 1825, 1829, 1885, 1886, 1891, 1892, 1893, 1894, 1896, 1899, 1900, 1901, 1902, 2289, 2290, 2291, 2292, 2293, 2376, 2377, 2378, 2404, 2512, 7806, 7809] | ['36', '0', '0', '0', '0', '0'] | 36 | [2, 1, 0, 1, 0, 3, 3, 4, 8, 12, 2, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.439412698 | N[C@@H](CO)C(=O)O |
c1652670ae2c3f47aa1bea90f3f71ba7a5482919e69f375ef4f896d0f0e32d10 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 147 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 148 | null | null | null | 5 | -0.193993807 | -2.531076563 | -0.102628636 | -2.772310472 | -0.000608932 | -1.017137118 | -1.35e-15 | -0.244024526 | 5.54956705 | 277.1727756 | null | OC[C@@H](N[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 13.36180732 | 12.26371018 | 3.263710176 | 6.908736383 | 5.710923772 | 1.355461886 | 0.664534342 | 0.664534342 | 0.305152564 | 0.305152564 | 0.06647688 | 0.06647688 | D-serine | null | null | null | 31.12473013 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 12.43835163 | 103.0633285 | 3.0 | 3.857142857 | 4.285714286 | 0.75 | null | null | null | -0.41 | 7 | 94.049 | 148 | H-D-Ser-OH | (2R)-2-amino-3-hydroxypropanoic acid | 1231.883075 | 0.96738299 | 3.768890877 | 2.305563506 | 55.1291568 | null | 10.82354167 | 0.394290192 | 10.82354167 | 0.210137046 | 0.676712963 | 0.210137046 | -3.472222222 | -0.394290192 | -1.2344 | 25.9975 | 103.121 | null | null | null | Backbone | 2 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 4.112275669 | 16.68915338 | null | null | PEPTIDE | 71077 | H | OH | - | null | null | null | null | null | 0 | null | 20.91049735 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 6.017892468 | 13.53481214 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.35492462 | 4.794537184 | 0.0 | 9.595309893 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dS | 49.33 | null | 61.55196759 | 0.0 | 10.82354167 | 2.747037037 | 0.0 | 0.0 | -3.472222222 | -2.003819444 | -6.729837963 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CO | [965, 1903, 2506, 2511] | ['4', '0', '0', '0', '0', '0'] | 4 | [1, 0, 0, 0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.439412698 | N[C@H](CO)C(=O)O |
d6bbf2a389f8b3558837f28062a2afd54d7e6d1af5e8ae6bb233b48c117e9dad | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 148 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 149 | null | null | null | 6 | -0.108592039 | -2.600012732 | -0.101951351 | -2.755496416 | -1.66e-16 | -1.043992779 | -1.79e-16 | -0.244322203 | 6.194958465 | 333.9751577 | null | CN([*])[C@@H](CO)C([*])=O |$;;_R1;;;;;_R2;$| | null | 15.86180732 | 14.76371018 | 3.763710176 | 8.120061249 | 6.987316974 | 1.579068684 | 0.88814114 | 0.88814114 | 0.416955963 | 0.416955963 | 0.112120426 | 0.112120426 | N-methyl-L-serine | null | null | null | 37.69065341 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 15.13878522 | 117.0789786 | 2.5 | 3.25 | 3.625 | 0.8 | null | null | null | -0.41 | 8 | 106.06 | 149 | Me-Ser-OH | (2S)-3-hydroxy-2-(methylamino)propanoic acid | 3504.477759 | 1.065322075 | 3.574583765 | 2.044342358 | 64.45595477 | null | 11.14020833 | 0.394282031 | 11.14020833 | 0.210137221 | 0.739212963 | 0.210137221 | -3.758680556 | -0.394282031 | -0.8922 | 30.6248 | 117.148 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 9.903345375 | 7.632970719 | 0.0 | 1.431199657 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 13.9516538 | 8.224551337 | 16.68915338 | null | null | PEPTIDE | 7009640 | H | OH | - | null | null | null | null | null | 0 | null | 23.61093094 | 6.262212162 | 1.431199657 | 4.899909731 | 0.0 | 6.017892468 | 20.51063904 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 44.23066125 | 4.794537184 | 0.0 | 13.70758556 | 0.0 | 0.0 | 0.0 | 0 | null | null | meS | 40.54 | null | 77.06467593 | 0.0 | 10.40099537 | 3.44875 | 0.0 | 0.0 | -3.758680556 | -2.169444444 | -10.81962963 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CO | [30, 33, 607, 608, 609, 610, 611, 612, 613, 614, 616, 617, 618, 620, 621, 622, 623, 624, 625, 955, 956, 2294, 2379, 2380, 7798, 7799, 7800, 7801, 7802, 7803, 7804, 7805, 7807, 7808, 7810, 7811, 7812, 7813, 7814, 7815, 7861, 7907, 7961, 7962, 7963, 7964, 7965, 7966, 7967, 7968, 7969, 7970, 7971] | ['53', '0', '0', '0', '0', '0'] | 53 | [2, 0, 0, 1, 0, 2, 10, 11, 8, 2, 8, 9, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.48729752 | CN[C@@H](CO)C(=O)O |
3aa79c28d446f56e27eaabe617500689b9c37971d9df63ddf38bdc3780620357 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 149 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 150 | null | null | null | 1 | -2.3e-17 | -2.53243679 | -1.67e-16 | -2.771910585 | -1.88e-16 | -0.977462994 | 1.21e-15 | -0.246116882 | 5.764106714 | 428.6549531 | null | CC(=O)OC[C@H](N[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 17.43915759 | 15.67195847 | 4.671958467 | 8.975903296 | 7.460923772 | 2.013710176 | 1.054053893 | 1.054053893 | 0.448881304 | 0.448881304 | 0.161163023 | 0.161163023 | O-acetyl-L-serine | null | null | null | 43.94592753 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 15.11942764 | 145.0738932 | 2.4 | 3.2 | 3.7 | 0.666666667 | null | null | null | -0.9 | 10 | 134.07 | 150 | H-Ser(Ac)-OH | (2S)-3-acetyloxy-2-aminopropanoic acid | 8790.495395 | 1.636608097 | 4.930817534 | 4.026688005 | 75.06314535 | null | 11.1272312 | 0.463739826 | 11.1272312 | 0.302194169 | 0.845108655 | 0.302194169 | -3.867592593 | -0.463739826 | -0.6636 | 35.5447 | 145.158 | null | null | null | Backbone | 1 | 4 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 4 | 0 | 6 | 0 | 0 | 0 | 58 | null | null | null | null | 14.84121349 | 15.60379804 | 0.0 | 0.0 | 0.0 | 5.969305288 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 15.07644345 | 10.13016814 | null | null | PEPTIDE | 99478 | H | OH | - | null | null | null | null | null | 0 | null | 29.44536496 | 12.23151745 | 0.0 | 5.309813353 | 0.0 | 12.86978459 | 13.53481214 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 31.78422206 | 14.32593732 | 0.0 | 20.55947768 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ser(Ac) | 55.4 | null | 80.40441114 | 0.0 | 22.24803949 | -0.845108655 | 0.0 | -2.148780707 | -3.806388889 | -2.211141818 | -10.80769723 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COC(C)=O | [2412] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.42106989 | CC(=O)OC[C@H](N)C(=O)O |
7378390db3d87065a8f841a8facbffae87e9a3c11c831fdaceedf6ad5236344b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 150 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 151 | null | null | null | 1 | -0.007296342 | -2.555968588 | -1.4e-16 | -2.774005819 | -1.92e-16 | -0.985869429 | 5.24e-16 | -0.244116998 | 3.632724862 | 792.4562841 | null | [*]N[C@@H](COCc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 23.32590893 | 21.76371018 | 6.763710176 | 12.73060947 | 10.75679963 | 3.309586031 | 1.868658487 | 1.868658487 | 1.00927671 | 1.00927671 | 0.492391762 | 0.492391762 | O-benzyl-L-serine | null | null | null | 73.4592604 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 20.60246186 | 193.1102787 | 1.928571429 | 2.714285714 | 3.357142857 | 0.363636364 | null | null | null | -1.19 | 14 | 178.126 | 151 | H-Ser(Bn)-OH | (2S)-2-amino-3-phenylmethoxypropanoic acid | 465087.0978 | 2.310185998 | 6.292035561 | 3.681529475 | 105.2136573 | null | 11.57578341 | 0.374691168 | 11.57578341 | 0.138751314 | 0.853807109 | 0.138751314 | -3.991686154 | -0.374691168 | 0.9901 | 55.0097 | 193.246 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 12.53927839 | 4.112275669 | 32.84344852 | null | null | PEPTIDE | 78457 | H | OH | - | null | null | null | null | null | 1 | null | 30.133862 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.57687771 | 13.53481214 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 25.81491677 | 16.09038538 | 0.0 | 24.75407128 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | Ser(Bn) | 38.33 | null | 117.0208645 | 0.0 | 11.57578341 | -0.853807109 | -1.182806595 | 0.0 | -8.969174348 | -2.258809156 | -11.16538399 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCc1ccccc1 | [1859, 2002, 2003, 2004, 2141, 2142, 2143, 7873, 7874, 7912] | ['10', '0', '0', '0', '0', '0'] | 10 | [0, 0, 0, 0, 0, 0, 1, 1, 7, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.684616627 | N[C@@H](COCc1ccccc1)C(=O)O |
9def8b170d951c42b11556a584bc9e6bc03f401dea9b7b720a9c6418b261b058 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 151 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 152 | null | null | null | 2 | -0.139478395 | -2.631151153 | -0.034241359 | -2.795196104 | -2.41e-16 | -1.059928567 | -2.98e-16 | -0.246571309 | 6.522937287 | 621.5683113 | null | CN(C)CCOC[C@H](N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 24.93915759 | 23.71092377 | 5.710923772 | 12.6712084 | 11.42762002 | 2.480406424 | 1.315872083 | 1.315872083 | 0.564661582 | 0.564661582 | 0.208795009 | 0.208795009 | O-(2-dimethylaminoethyl)-L-serine | null | null | null | 63.03213859 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 24.71473753 | 174.1368278 | 2.083333333 | 2.916666667 | 3.5 | 0.875 | null | null | null | -0.45 | 12 | 156.1 | 152 | H-Ser(EtNMe2)-OH | (2S)-2-amino-3-[2-(dimethylamino)ethoxy]propanoic acid | 277032.294 | 1.577156094 | 7.212656247 | 6.272355742 | 99.22613465 | null | 11.52928823 | 0.378039816 | 11.52928823 | 0.138751025 | 0.931105796 | 0.138751025 | -4.26985497 | -0.378039816 | -0.6485 | 48.2847 | 174.244 | null | null | null | Backbone | 1 | 4 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 4 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 19.74112322 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.9274807 | 21.5752038 | 25.98965574 | null | null | PEPTIDE | 146517980 | H | OH | - | null | null | null | null | null | 0 | null | 34.24613767 | 6.262212162 | 0.0 | 10.20972308 | 0.0 | 6.017892468 | 40.54231087 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 57.72232523 | 9.531400138 | 0.0 | 23.30289545 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ser(EtNMe2) | 41.57 | null | 135.8966832 | 0.0 | 10.59818244 | -0.993779998 | 0.0 | 0.0 | -4.118576389 | -2.404180445 | -24.0616621 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCCN(C)C | [1904, 1905, 1906, 1907, 1908, 1909, 1910, 1911, 1912] | ['9', '0', '0', '0', '0', '0'] | 9 | [0, 0, 0, 0, 1, 2, 6, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.411271855 | CN(C)CCOC[C@H](N)C(=O)O |
d8b089116f4f2e42e6cc482a876a4324c687d42fad73cadbd13570b4581bd805 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 153 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 154 | null | null | null | 9 | -0.185739681 | -2.669265671 | -0.034248722 | -2.781759677 | -3.5e-16 | -1.146216445 | -8.25e-16 | -0.247622819 | 6.747099954 | 661.3366083 | null | CC(C)CCOC[C@H](N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 25.86180732 | 24.76371018 | 5.763710176 | 13.05518299 | 12.00679963 | 2.559586031 | 1.368658487 | 1.368658487 | 0.583245673 | 0.583245673 | 0.216876244 | 0.216876244 | O-(3-methylbutyl)-L-serine | null | null | null | 63.65438219 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 26.08549609 | 173.1415788 | 2.0 | 2.833333333 | 3.416666667 | 0.888888889 | null | null | null | -0.41 | 12 | 154.104 | 154 | H-Ser(isoamyl)-OH | (2S)-2-amino-3-(3-methylbutoxy)propanoic acid | 446301.7928 | 1.484517856 | 7.250472381 | 6.309762528 | 101.2362136 | null | 11.56569834 | 0.379358711 | 11.56569834 | 0.138751014 | 1.025348876 | 0.138751014 | -4.418272392 | -0.379358711 | 0.836 | 49.1857 | 173.256 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 19.24270949 | 23.00808792 | 19.43067049 | null | null | PEPTIDE | 139681666 | H | OH | - | null | null | null | null | null | 0 | null | 35.61689623 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.37390202 | 9.531400138 | 5.893957685 | 44.75036315 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ser(isoamyl) | 38.33 | null | 144.5352984 | 0.0 | 11.56569834 | -1.025348876 | 0.0 | -4.284801942 | -4.174273668 | -6.854971144 | -20.59493449 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCCC(C)C | [1912, 2073, 2074, 2075, 2076, 2077, 2078, 2111, 2166, 2175, 2199, 2206, 7847, 7881, 7894, 7903, 7919, 7920, 7921, 7922, 7923, 7925, 7926, 7928, 7929, 7930, 7931, 7932, 7935, 7936, 7937, 7941, 7960, 7979, 7981, 7989, 7991, 8008, 8010, 8012, 8015, 8032, 8037, 8042, 8050, 8060, 8066] | ['32', '10', '5', '0', '0', '0'] | 47 | [0, 0, 0, 0, 1, 5, 13, 10, 16, 0, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.457685699 | CC(C)CCOC[C@H](N)C(=O)O |
e08192e9fab053b40d6f94a89ccabca15a81d6ebf4a8363444f47067d5543f41 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 154 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 155 | null | null | null | 3 | -0.193719726 | -2.549968767 | -0.03736811 | -2.775112483 | -2.55e-16 | -1.013743607 | -2.24e-17 | -0.245958013 | 5.722519078 | 347.9751577 | null | COC[C@H](N[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 15.86180732 | 14.76371018 | 3.763710176 | 8.055182993 | 7.006799627 | 1.559586031 | 0.766596414 | 0.766596414 | 0.356183601 | 0.356183601 | 0.114814171 | 0.114814171 | O-methyl-L-serine | null | null | null | 38.16268259 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 15.11942764 | 117.0789786 | 2.625 | 3.5 | 4.0 | 0.8 | null | null | null | -0.41 | 8 | 106.06 | 155 | H-Ser(Me)-OH | (2S)-2-amino-3-methoxypropanoic acid | 3253.850521 | 1.065322075 | 4.741745068 | 2.711854283 | 64.53668113 | null | 11.05015731 | 0.382606929 | 11.05015731 | 0.13875074 | 0.776712963 | 0.13875074 | -3.715046296 | -0.382606929 | -0.5803 | 30.7877 | 117.148 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 11.15022813 | 20.80142905 | null | null | PEPTIDE | 88250 | H | OH | - | null | null | null | null | null | 0 | null | 24.65082778 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 6.017892468 | 20.5727646 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.85286923 | 9.531400138 | 0.0 | 13.70758556 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ser(Me) | 38.33 | null | 80.24245229 | 0.0 | 11.05015731 | -0.776712963 | 0.0 | 0.0 | -3.687847222 | -2.131597222 | -7.141721466 | -3.388064059 | 1.0 | null | null | CN[C@H](C=O)COC | [1887, 1889, 1895, 1898] | ['4', '0', '0', '0', '0', '0'] | 4 | [1, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.500532764 | COC[C@H](N)C(=O)O |
dd7bfc519c1a8177c2db79bb716c7c1d2a34d55396d23ca569dda4e0abe93839 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 155 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 156 | null | null | null | 5 | -0.193719726 | -2.549968767 | -0.03736811 | -2.775112483 | -2.55e-16 | -1.013743607 | -2.24e-17 | -0.245958013 | 5.722519078 | 347.9751577 | null | COC[C@@H](N[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 15.86180732 | 14.76371018 | 3.763710176 | 8.055182993 | 7.006799627 | 1.559586031 | 0.766596414 | 0.766596414 | 0.356183601 | 0.356183601 | 0.114814171 | 0.114814171 | O-methyl-D-serine | null | null | null | 38.16268259 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 15.11942764 | 117.0789786 | 2.625 | 3.5 | 4.0 | 0.8 | null | null | null | -0.41 | 8 | 106.06 | 156 | H-D-Ser(Me)-OH | (2R)-2-amino-3-methoxypropanoic acid | 3253.850521 | 1.065322075 | 4.741745068 | 2.711854283 | 64.53668113 | null | 11.05015731 | 0.382606929 | 11.05015731 | 0.13875074 | 0.776712963 | 0.13875074 | -3.715046296 | -0.382606929 | -0.5803 | 30.7877 | 117.148 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 11.15022813 | 20.80142905 | null | null | PEPTIDE | 88251 | H | OH | - | null | null | null | null | null | 0 | null | 24.65082778 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 6.017892468 | 20.5727646 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.85286923 | 9.531400138 | 0.0 | 13.70758556 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dSer(Me) | 38.33 | null | 80.24245229 | 0.0 | 11.05015731 | -0.776712963 | 0.0 | 0.0 | -3.687847222 | -2.131597222 | -7.141721466 | -3.388064059 | 1.0 | null | null | CN[C@@H](C=O)COC | [959] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.500532764 | COC[C@@H](N)C(=O)O |
c0596cfeff0c22a1a85e66f72607539388f77e8d315eb7508411fece64a794dd | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 156 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 157 | null | null | null | 1 | 3.06e-17 | -2.53475144 | -7.7e-17 | -2.776659927 | 0.626130798 | -0.976247437 | 10.4926167 | -0.244060876 | 3.582228736 | 708.6967017 | null | [*]N[C@@H](COc1ccccc1Cl)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 20.82590893 | 18.64167465 | 7.397603595 | 11.49662924 | 9.195781863 | 3.626532741 | 1.909702796 | 2.287667269 | 1.068374702 | 1.334508613 | 0.521940758 | 0.655007714 | O-(2-chlorophenyl)-L-serine | null | null | null | 66.0665501 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 28.09112609 | 213.0556563 | 2.071428571 | 2.857142857 | 3.571428571 | 0.3 | null | null | null | -1.06 | 14 | 201.568 | 157 | H-Ser(Ph(2-Cl))-OH | (2S)-2-amino-3-(2-chlorophenoxy)propanoic acid | 151505.5029 | 2.965855799 | 5.624220469 | 3.013215144 | 104.93707 | null | 11.51210323 | 0.489937019 | 11.51210323 | 0.139882134 | 0.741142763 | 0.139882134 | -3.724170722 | -0.489937019 | 1.5057 | 55.8587 | 213.664 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 4 | 0 | 6 | 0 | 0 | 0 | 76 | null | null | null | null | 14.84121349 | 21.35330987 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 23.68577731 | 19.06066432 | 4.112275669 | 20.63583568 | null | null | PEPTIDE | 142490742 | H | OH | - | null | null | null | null | null | 1 | null | 26.02158633 | 17.86315205 | 0.0 | 5.309813353 | 0.0 | 6.017892468 | 13.53481214 | 29.19230814 | 0 | 5.749511833 | null | null | null | null | null | null | null | 10.04667631 | 0.0 | 5.749511833 | 11.60093989 | 25.81491677 | 4.794537184 | 0.0 | 15.07834412 | 24.16967483 | 6.434475392 | 0.0 | 0 | null | null | Ser(Ph(2-Cl)) | 38.33 | null | 93.74726004 | 5.713835205 | 11.51210323 | -1.528116024 | 0.0 | -1.000478238 | -7.101370557 | -2.133718873 | -7.181737003 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COc1ccccc1Cl | [2112, 2113, 2114, 7862, 7863, 8015, 8032, 8037, 8042] | ['9', '0', '0', '0', '0', '0'] | 9 | [0, 0, 0, 0, 0, 0, 3, 2, 4, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.753941722 | N[C@@H](COc1ccccc1Cl)C(=O)O |
8fdb0d1ee5da7325f57b676ebb851bc3bf34f292e9431a949fc75bf3f528f004 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 157 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 158 | null | null | null | 3 | -8.28e-18 | -2.535396812 | -1.32e-16 | -2.776736209 | 0.634257247 | -0.976258306 | 10.49205795 | -0.244061608 | 3.582228736 | 708.6967017 | null | [*]N[C@@H](COc1cccc(Cl)c1)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 20.82590893 | 18.64167465 | 7.397603595 | 11.49662924 | 9.195781863 | 3.626532741 | 1.909702796 | 2.287667269 | 1.029798864 | 1.218781101 | 0.521940758 | 0.655007714 | O-(3-chlorophenyl)-L-serine | null | null | null | 66.0665501 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 28.09112609 | 213.0556563 | 2.142857143 | 3.0 | 3.714285714 | 0.3 | null | null | null | -1.06 | 14 | 201.568 | 158 | H-Ser(Ph(3-Cl))-OH | (2S)-2-amino-3-(3-chlorophenoxy)propanoic acid | 151505.5029 | 2.965855799 | 5.624220469 | 3.358498923 | 104.93707 | null | 11.50918828 | 0.491450278 | 11.50918828 | 0.139882122 | 0.677655935 | 0.139882122 | -3.73072149 | -0.491450278 | 1.5057 | 55.8587 | 213.664 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 4 | 0 | 6 | 0 | 0 | 0 | 76 | null | null | null | null | 14.84121349 | 21.35330987 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 17.6433586 | 25.10308302 | 9.134908982 | 15.61320236 | null | null | PEPTIDE | 57134621 | H | OH | - | null | null | null | null | null | 1 | null | 26.02158633 | 17.86315205 | 0.0 | 5.309813353 | 0.0 | 6.017892468 | 13.53481214 | 29.19230814 | 0 | 5.749511833 | null | null | null | null | null | null | null | 10.04667631 | 0.0 | 5.749511833 | 11.60093989 | 25.81491677 | 4.794537184 | 0.0 | 15.07834412 | 24.16967483 | 6.434475392 | 0.0 | 0 | null | null | Ser(Ph(3-Cl)) | 38.33 | null | 93.86107332 | 5.631770195 | 11.50918828 | -1.423050398 | 0.0 | -1.043688114 | -7.174028775 | -2.137970574 | -7.195516153 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COc1cccc(Cl)c1 | [2010, 2011, 2012, 2013, 2115, 2116, 2117, 2118, 7875, 7876, 7913] | ['11', '0', '0', '0', '0', '0'] | 11 | [0, 0, 0, 0, 0, 0, 1, 1, 9, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.753941722 | N[C@@H](COc1cccc(Cl)c1)C(=O)O |
e295e4d126dcf8a1819b86d34ea04ad5f8d65cb3431af8f0b6b53c58959dd097 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 158 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 159 | null | null | null | 2 | -0.185761366 | -2.591954044 | -0.034248919 | -2.77961144 | -1.5e-16 | -1.106791001 | -2.27e-16 | -0.248431844 | 6.150383769 | 508.9897113 | null | CCCOC[C@H](N[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 20.86180732 | 19.76371018 | 4.763710176 | 10.55518299 | 9.506799627 | 2.059586031 | 0.993658487 | 0.993658487 | 0.458245673 | 0.458245673 | 0.165845207 | 0.165845207 | O-propyl-L-serine | null | null | null | 50.90853239 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 20.60246186 | 145.1102787 | 2.3 | 3.2 | 3.8 | 0.857142857 | null | null | null | -0.41 | 10 | 130.082 | 159 | H-Ser(Pr)-OH | (2S)-2-amino-3-propoxypropanoic acid | 40165.95351 | 1.271595707 | 6.706414435 | 4.4671062 | 82.88644736 | null | 11.35310575 | 0.379379983 | 11.35310575 | 0.138751014 | 0.920314153 | 0.138751014 | -4.093171296 | -0.379379983 | 0.1999 | 40.0217 | 145.202 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 13.3487518 | 17.52505369 | 19.43067049 | null | null | PEPTIDE | 54515073 | H | OH | - | null | null | null | null | null | 0 | null | 30.133862 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.37390202 | 9.531400138 | 0.0 | 32.41543681 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ser(Pr) | 38.33 | null | 111.7081924 | 0.0 | 11.35310575 | -0.920314153 | 0.0 | 0.0 | -3.975772392 | -6.152328397 | -15.34621658 | 0.0 | 1.0 | null | null | CCCOC[C@@H](C=O)NC | [2098, 2099, 2100, 2101, 2102, 2103, 7892, 7895, 7902, 7959] | ['9', '1', '0', '0', '0', '0'] | 10 | [0, 0, 0, 0, 0, 0, 0, 0, 5, 5, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.428379228 | CCCOC[C@H](N)C(=O)O |
72ec2f32bb6b714b8ae01c5b4b2c8c8b09ab994dfcc01dccfcb0fc1d68c0c3e2 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 159 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 160 | null | null | null | 5 | -3.67e-16 | -2.659322426 | -2.5e-16 | -2.790070141 | -2.58e-16 | -1.112844238 | -9.8e-16 | -0.247165692 | 6.946256809 | 547.8866002 | null | CC(C)(C)OC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 23.36180732 | 22.26371018 | 5.263710176 | 11.80518299 | 10.75679963 | 2.309586031 | 1.447782632 | 1.447782632 | 0.50927671 | 0.50927671 | 0.191360726 | 0.191360726 | O-tert-butyl-L-serine | null | null | null | 57.28145729 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 23.34397898 | 159.1259288 | 2.090909091 | 2.818181818 | 3.272727273 | 0.875 | null | null | null | -0.41 | 11 | 142.093 | 160 | H-Ser(tBu)-OH | (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid | 124900.4259 | 1.377515517 | 4.464301061 | 6.007101147 | 92.06133048 | null | 11.56099915 | 0.37378342 | 11.56099915 | 0.138751563 | 1.015233371 | 0.138751563 | -4.361921296 | -0.37378342 | 0.5884 | 44.6167 | 159.229 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 5 | 0 | 0 | 0 | 66 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 27.53150325 | 16.44910267 | 22.29020419 | null | null | PEPTIDE | 7004940 | H | OH | - | null | null | null | null | null | 0 | null | 32.87537911 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 32.17461963 | 13.53481214 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 31.41596758 | 9.531400138 | 0.0 | 42.48781325 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ser(tBu) | 38.33 | null | 128.6940431 | 0.0 | 11.56099915 | -1.015233371 | -4.325564059 | 0.0 | -4.175347222 | -2.43134212 | -20.39088884 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COC(C)(C)C | [58, 59, 60, 61, 65, 67, 68, 70, 73, 75, 78, 80, 81, 87, 94, 95, 97, 98, 99, 100, 102, 104, 108, 112, 115, 119, 122, 126, 132, 134, 141, 142, 150, 155, 159, 160, 163, 166, 171, 174, 179, 181, 182, 187, 230, 233, 268, 271, 276, 277, 278, 280, 281, 282, 283, 288, 328, 346, 351, 420, 437, 448, 449, 476, 529, 530, 531, 533... | ['465', '0', '0', '0', '0', '0'] | 465 | [0, 0, 0, 0, 6, 35, 39, 33, 165, 43, 87, 57, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.609995587 | CC(C)(C)OC[C@H](N)C(=O)O |
6c3410c438894581d6bcac4732d6a74e03e600757aa4b14d5aabb05433dd51dd | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 160 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 161 | null | null | null | 7 | -0.108446783 | -2.676026998 | -0.034236479 | -2.765736377 | -4.45e-16 | -1.146215008 | -3.5e-16 | -0.248367475 | 7.089447885 | 729.4766898 | null | CC(C)CCOC[C@@H](C([*])=O)N(C)[*] |$;;;;;;;;;_R2;;;;_R1$| | null | 28.36180732 | 27.26371018 | 6.263710176 | 14.26650786 | 13.28319283 | 2.783192829 | 1.592265285 | 1.592265285 | 0.695049072 | 0.695049072 | 0.26251979 | 0.26251979 | N-methyl-O-(3-methylbutyl)-L-serine | null | null | null | 70.22030547 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 28.78592968 | 187.1572289 | 1.769230769 | 2.538461538 | 3.076923077 | 0.9 | null | null | null | -0.41 | 13 | 166.115 | 161 | Me-Ser(isoamyl)-OH | (2S)-2-(methylamino)-3-(3-methylbutoxy)propanoic acid | 1274295.492 | 1.592296282 | 7.037792251 | 6.724642331 | 110.5630116 | null | 11.88236501 | 0.379350551 | 11.88236501 | 0.138962082 | 1.087848876 | 0.138962082 | -4.559646636 | -0.379350551 | 1.1782 | 53.813 | 187.283 | null | null | null | Backbone | 0 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 11 | 0 | 0 | 0 | 78 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 13.70378423 | 26.21853639 | 27.12036359 | 19.43067049 | null | null | PEPTIDE | 142490909 | H | OH | - | null | null | null | null | null | 0 | null | 38.31732982 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 26.0946016 | 27.06962429 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 44.24963865 | 9.531400138 | 5.893957685 | 48.86263882 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Ser(isoamyl) | 29.54 | null | 160.9477635 | 0.0 | 10.79451613 | 0.0 | 0.0 | -4.36509708 | -4.460732001 | -7.119846781 | -25.37993709 | 0.0 | 1.0 | null | null | CC(C)CCOC[C@@H](C=O)N(C)C | [2079, 2080, 2081, 7892, 7893, 7894, 7940, 8005, 8008, 8009, 8010, 8011, 8012, 8017, 8018, 8064] | ['9', '7', '0', '0', '0', '0'] | 16 | [0, 0, 0, 0, 1, 6, 0, 1, 7, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.44254987 | CN[C@@H](COCCC(C)C)C(=O)O |
57548ae191f179d899b2b21bc8261c91ba91f4306741817e25e49678a75663da | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 161 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 162 | null | null | null | 8 | -0.108447815 | -2.629273241 | -0.034236682 | -2.763254311 | -2.05e-16 | -1.107363009 | -5.01e-16 | -0.248822373 | 6.620401587 | 573.4354752 | null | CCCOC[C@@H](C([*])=O)N(C)[*] |$;;;;;;;_R2;;;;_R1$| | null | 23.36180732 | 22.26371018 | 5.263710176 | 11.76650786 | 10.78319283 | 2.283192829 | 1.217265285 | 1.217265285 | 0.570049072 | 0.570049072 | 0.211488754 | 0.211488754 | N-methyl-O-propyl-L-serine | null | null | null | 57.47445567 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 23.30289545 | 159.1259288 | 2.0 | 2.818181818 | 3.363636364 | 0.875 | null | null | null | -0.41 | 11 | 142.093 | 162 | Me-Ser(Pr)-OH | (2S)-2-(methylamino)-3-propoxypropanoic acid | 114432.8457 | 1.377515517 | 6.309762528 | 4.92617957 | 92.21324533 | null | 11.66977242 | 0.379371823 | 11.66977242 | 0.138962082 | 0.982814153 | 0.138962082 | -4.308796296 | -0.379371823 | 0.5421 | 44.649 | 159.229 | null | null | null | Backbone | 0 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 6.851892117 | 20.3245787 | 21.63732936 | 19.43067049 | null | null | PEPTIDE | 142490785 | H | OH | - | null | null | null | null | null | 0 | null | 32.83429559 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 19.24270949 | 27.06962429 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 44.24963865 | 9.531400138 | 0.0 | 36.52771247 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Ser(Pr) | 29.54 | null | 127.8558427 | 0.0 | 10.68695826 | 0.0 | 0.0 | 0.0 | -4.262230726 | -6.417204034 | -19.9466995 | 0.0 | 1.0 | null | null | CCCOC[C@@H](C=O)N(C)C | [2174, 7893, 7941, 8008, 8009, 8010, 8011, 8012, 8017, 8018] | ['9', '1', '0', '0', '0', '0'] | 10 | [0, 0, 0, 0, 0, 6, 0, 2, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.418313665 | CCCOC[C@H](NC)C(=O)O |
dd726c7083000f2ec310a4f5eb8f60e51d86eb1ff4f20b8433a739b2c00bdca6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 162 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 163 | null | null | null | 1 | -0.137181123 | -2.539743556 | -0.102734917 | -2.66654994 | -2.93e-16 | -1.029379925 | -7.59e-17 | -0.244322203 | 5.425709782 | 237.818409 | null | CN([*])CC([*])=O |$;;_R1;;;_R2;$| | null | 12.65470054 | 11.85546189 | 2.855461886 | 6.309401077 | 5.624944538 | 1.124944538 | 0.549275668 | 0.549275668 | 0.157446945 | 0.157446945 | 0.045643546 | 0.045643546 | Sarcosine | null | null | null | 31.61063538 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.33682701 | 87.06841391 | 2.333333333 | 3.0 | 3.166666667 | 0.75 | null | null | null | -0.37 | 6 | 78.05 | 163 | H-Sar-OH | 2-(methylamino)acetic acid | 506.9460827 | 0.649648837 | 2.845982721 | 3.63 | 50.40016764 | null | 10.55027778 | 0.30253181 | 10.55027778 | 0.133453464 | 0.56712963 | 0.133453464 | -3.378472222 | -0.30253181 | -0.2531 | 24.618 | 87.122 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.9516538 | 8.224551337 | 9.238376797 | null | null | PEPTIDE | 1088 | H | OH | - | null | null | null | null | null | 0 | null | 17.13136419 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 0.0 | 20.44851348 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.61063538 | 4.794537184 | 0.0 | 12.33682701 | 0.0 | 0.0 | 0.0 | 0 | null | null | Sar | 20.31 | null | 61.38935185 | 0.0 | 9.983148148 | 0.0 | 0.0 | 0.0 | 0.0 | -1.921527778 | -10.03430556 | 0.0 | 1.0 | null | null | CN(C)CC=O | [1, 22, 51, 52, 57, 58, 59, 60, 61, 62, 63, 65, 66, 73, 74, 76, 78, 79, 82, 84, 85, 86, 87, 88, 89, 91, 93, 94, 95, 99, 100, 107, 109, 110, 113, 114, 117, 118, 122, 123, 130, 134, 135, 143, 144, 145, 146, 147, 149, 150, 153, 154, 155, 156, 158, 160, 162, 163, 166, 172, 174, 176, 178, 179, 181, 186, 188, 190, 194, 196, ... | ['923', '83', '53', '0', '0', '0'] | 1,059 | [22, 0, 1, 16, 41, 105, 133, 100, 280, 98, 180, 83, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.432632736 | CNCC(=O)O |
bedcce9c050863fdf568d993ba2a3e93b4b59685ed6f2591b6e565f52c41f0a0 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 163 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 164 | null | null | null | 1 | -0.196941101 | -2.738311497 | -0.102800642 | -2.839969036 | -0.000608198 | -1.14180688 | -2.83e-15 | -0.247621567 | 7.850240363 | 665.3366083 | null | CC(C)C[C@H](N[*])[C@@H](O)CC([*])=O |$;;;;;;_R1;;;;;_R2;$| | null | 25.86180732 | 24.76371018 | 5.763710176 | 13.15873638 | 11.96092377 | 2.605461886 | 1.516596414 | 1.516596414 | 0.734843453 | 0.734843453 | 0.359440391 | 0.359440391 | Statine | null | null | null | 62.98935463 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 26.14593719 | 173.1415788 | 2.083333333 | 2.916666667 | 3.416666667 | 0.888888889 | null | null | null | -0.41 | 12 | 154.104 | 164 | H-Sta-OH | (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid | 540001.0005 | 1.484517856 | 6.144431603 | 4.464301061 | 101.0035724 | null | 11.47352017 | 0.3910567 | 11.47352017 | 0.210545142 | 1.233055556 | 0.210545142 | -4.738333333 | -0.3910567 | 0.5704 | 48.9905 | 173.256 | null | null | null | Backbone | 2 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 19.24270949 | 32.95219571 | 7.450776583 | null | null | PEPTIDE | 123915 | H | OH | - | null | null | null | null | null | 0 | null | 34.61808291 | 6.262212162 | 1.431199657 | 5.309813353 | 5.893957685 | 38.54754453 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 31.87595741 | 4.794537184 | 5.893957685 | 49.75252949 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Sta | 49.33 | null | 143.0538121 | 0.0 | 11.47352017 | 2.430145975 | 0.0 | -4.522534958 | -4.738333333 | -16.07160053 | -12.45834278 | 0.0 | 1.0 | null | null | CN[C@@H](CC(C)C)[C@@H](O)CC=O | [966, 967, 968, 969, 970, 971, 972, 974, 975, 978, 979] | ['5', '6', '0', '0', '0', '0'] | 11 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 4, 3, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.577300392 | CC(C)C[C@H](N)[C@@H](O)CC(=O)O |
0509df9fcd83f782d8bd261f4bbbcd05b8b6f6f2b9ee6f71f9041fb83dc944a8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 164 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 165 | null | null | null | 2 | -0.196941101 | -2.738311497 | -0.102800642 | -2.839969036 | -0.000608198 | -1.14180688 | -2.83e-15 | -0.247621567 | 7.850240363 | 665.3366083 | null | CC(C)C[C@@H](N[*])[C@H](O)CC([*])=O |$;;;;;;_R1;;;;;_R2;$| | null | 25.86180732 | 24.76371018 | 5.763710176 | 13.15873638 | 11.96092377 | 2.605461886 | 1.516596414 | 1.516596414 | 0.734843453 | 0.734843453 | 0.359440391 | 0.359440391 | N.D | null | null | null | 62.98935463 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 26.14593719 | 173.1415788 | 2.083333333 | 2.916666667 | 3.416666667 | 0.888888889 | null | null | null | -0.41 | 12 | 154.104 | 165 | H-Sta(3R,4R)-OH | (3R,4R)-4-amino-3-hydroxy-6-methylheptanoic acid | 540001.0005 | 1.484517856 | 6.144431603 | 4.464301061 | 101.0035724 | null | 11.47352017 | 0.3910567 | 11.47352017 | 0.210545142 | 1.233055556 | 0.210545142 | -4.738333333 | -0.3910567 | 0.5704 | 48.9905 | 173.256 | null | null | null | Backbone | 2 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 19.24270949 | 32.95219571 | 7.450776583 | null | null | PEPTIDE | 10910087 | H | OH | - | null | null | null | null | null | 0 | null | 34.61808291 | 6.262212162 | 1.431199657 | 5.309813353 | 5.893957685 | 38.54754453 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 31.87595741 | 4.794537184 | 5.893957685 | 49.75252949 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Sta(3R,4R) | 49.33 | null | 143.0538121 | 0.0 | 11.47352017 | 2.430145975 | 0.0 | -4.522534958 | -4.738333333 | -16.07160053 | -12.45834278 | 0.0 | 1.0 | null | null | CN[C@H](CC(C)C)[C@H](O)CC=O | [] | ['0', '0', '0', '0', '0', '0'] | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.577300392 | CC(C)C[C@@H](N)[C@H](O)CC(=O)O |
6b7aa5f23b7bfbb8e1cd132c2a5c2cc981b2f83f2e6fee0c0dddee5b97b8559d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 165 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 166 | null | null | null | 7 | -0.156973674 | -2.6093274 | -0.029361999 | -2.80181896 | -6.04e-16 | -1.054628728 | -3.67e-16 | -0.246604192 | 6.42995633 | 425.7169268 | null | C[C@@H](O[*])[C@H](N[*])C([*])=O |$;;;_R3;;;_R1;;_R2;$| | null | 18.36180732 | 17.26371018 | 4.263710176 | 9.305182993 | 8.256799627 | 1.809586031 | 0.993658487 | 0.993658487 | 0.525616336 | 0.525616336 | 0.168280539 | 0.168280539 | Threonine | null | null | null | 44.53560749 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 17.86094475 | 131.0946287 | 2.222222222 | 3.111111111 | 3.555555556 | 0.833333333 | null | null | null | -0.41 | 9 | 118.071 | 166 | H-Thr-OH | (2S,3R)-2-amino-3-hydroxybutanoic acid | 11277.08273 | 1.167250376 | 4.4671062 | 2.578862443 | 73.71156425 | null | 11.36682398 | 0.379661068 | 11.36682398 | 0.139037445 | 0.902337963 | 0.139037445 | -4.027546296 | -0.379661068 | -0.1918 | 35.3827 | 131.175 | null | null | null | Backbone | 1 | 3 | null | T | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 15.2625038 | 18.95170328 | null | null | PEPTIDE | 6288 | H | OH | H | null | null | null | null | null | 0 | null | 27.39234489 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.94980261 | 14.01377936 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.37390202 | 9.531400138 | 0.0 | 23.30099479 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | T | 38.33 | null | 96.27307729 | 0.0 | 11.36682398 | -0.902337963 | 0.0 | 0.0 | -3.974305556 | -6.324768519 | -7.418133503 | -3.603689059 | 1.0 | null | null | CN[C@H](C=O)[C@@H](C)OC | [48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 1... | ['3,193', '16', '0', '0', '0', '0'] | 3,209 | [7, 0, 12, 6, 63, 232, 404, 406, 826, 628, 422, 202, 1, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.537241954 | C[C@@H](O)[C@H](N)C(=O)O |
e6747b14c114962c5d8079f0a6139a7a713f3fbe02185bec6547941711b58125 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 166 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 167 | null | null | null | 2 | -0.193904726 | -2.59036243 | -0.10262715 | -2.799062053 | -0.000608787 | -1.067954367 | -1.69e-15 | -0.246513797 | 6.127371615 | 351.9751577 | null | C[C@H](O)[C@@H](N[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 15.86180732 | 14.76371018 | 3.763710176 | 8.158736383 | 6.960923772 | 1.605461886 | 0.891596414 | 0.891596414 | 0.423554264 | 0.423554264 | 0.119943248 | 0.119943248 | D-threonine | null | null | null | 37.49765503 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 15.17986874 | 117.0789786 | 2.5 | 3.375 | 3.75 | 0.8 | null | null | null | -0.41 | 8 | 106.06 | 167 | H-D-Thr-OH | (2R,3S)-2-amino-3-hydroxybutanoic acid | 4139.796439 | 1.065322075 | 3.574583765 | 2.044342358 | 64.30403991 | null | 11.14020833 | 0.391329162 | 11.14020833 | 0.210531528 | 0.802337963 | 0.210531528 | -3.758680556 | -0.391329162 | -0.8459 | 30.5925 | 117.148 | null | null | null | Backbone | 2 | 3 | null | T | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 8.224551337 | 14.83942761 | null | null | PEPTIDE | 69435 | H | OH | - | null | null | null | null | null | 0 | null | 23.65201446 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 18.94980261 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 31.87595741 | 4.794537184 | 0.0 | 19.18871912 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dT | 49.33 | null | 77.01592593 | 0.0 | 11.14020833 | 2.756828704 | 0.0 | 0.0 | -3.758680556 | -5.910532407 | -7.077083333 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)[C@H](C)O | [1026] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.473489231 | C[C@H](O)[C@@H](N)C(=O)O |
cfbaddfb568be6bcdb4e25e5b0f708757181727f45175b1659e915924eaee519 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 167 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 168 | null | null | null | 5 | -0.108203998 | -2.637841318 | -0.101934226 | -2.781766713 | -2e-16 | -1.074314194 | -1.91e-16 | -0.246862368 | 6.700312114 | 411.7169268 | null | C[C@@H](O)[C@H](N(C)[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 18.36180732 | 17.26371018 | 4.263710176 | 9.370061249 | 8.237316974 | 1.829068684 | 1.115203212 | 1.115203212 | 0.535357663 | 0.535357663 | 0.193537644 | 0.193537644 | N-methyl-L-threonine | null | null | null | 44.06357831 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 17.88030233 | 131.0946287 | 2.111111111 | 2.888888889 | 3.222222222 | 0.833333333 | null | null | null | -0.41 | 9 | 118.071 | 168 | Me-Thr-OH | (2S,3R)-3-hydroxy-2-(methylamino)butanoic acid | 11764.28251 | 1.167250376 | 3.584060984 | 2.578862443 | 73.63083788 | null | 11.456875 | 0.391320974 | 11.456875 | 0.210531704 | 0.864837963 | 0.210531704 | -4.045138889 | -0.391320974 | -0.5037 | 35.2198 | 131.175 | null | null | null | Backbone | 1 | 3 | null | T | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 9.903345375 | 7.632970719 | 0.0 | 1.431199657 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 20.80354592 | 12.33682701 | 14.83942761 | null | null | PEPTIDE | 7010355 | H | OH | - | null | null | null | null | null | 0 | null | 26.35244805 | 6.262212162 | 1.431199657 | 4.899909731 | 0.0 | 18.94980261 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 43.75169404 | 4.794537184 | 0.0 | 23.30099479 | 0.0 | 0.0 | 0.0 | 0 | null | null | meT | 40.54 | null | 92.85363426 | 0.0 | 10.59203704 | 3.584166667 | 0.0 | 0.0 | -4.045138889 | -6.291782407 | -11.27625 | 0.0 | 1.0 | null | null | C[C@@H](O)[C@@H](C=O)N(C)C | [34, 955, 956, 959, 1106, 7193, 7195, 7199, 7200, 7201, 7202, 7203, 7204, 7216, 8355] | ['8', '5', '1', '1', '0', '0'] | 15 | [1, 0, 0, 1, 1, 1, 2, 4, 1, 2, 1, 1, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.524658218 | CN[C@H](C(=O)O)[C@@H](C)O |
447d6c38f0c794739f92d94608e88888406da7ebbc6b753e8f9c9983e819d2bc | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 168 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 169 | null | null | null | 5 | -0.107566734 | -2.718405145 | -0.029340562 | -2.818175018 | -1.88e-16 | -1.080041439 | -1.17e-15 | -0.246962271 | 8.550995604 | 907.1336991 | null | C/C=C/C[C@@H](C)[C@@H](O[*])[C@@H](C([*])=O)N(C)[*] |$;;;;;;;;_R3;;;_R2;;;;_R1$| | null | 31.51650786 | 30.26371018 | 7.263710176 | 16.081892 | 14.78319283 | 3.283192829 | 1.967265285 | 1.967265285 | 1.114481808 | 1.114481808 | 0.561823189 | 0.561823189 | N-methyl-(4R)-4-[(E)-but-2-enyl]-4-methyl-L-threonine | null | null | null | 82.32444896 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 31.52744679 | 213.172879 | 1.733333333 | 2.6 | 3.133333333 | 0.75 | null | null | null | -0.67 | 15 | 190.137 | 169 | Me-Bmt(E)-OH | (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid | 7530675.573 | 1.929193071 | 7.599480993 | 4.579586443 | 125.4132338 | null | 12.4750115 | 0.379072095 | 12.4750115 | 0.139271591 | 1.2729345 | 0.139271591 | -5.1081798 | -0.379072095 | 1.7328 | 62.931 | 213.321 | null | null | null | Backbone | 0 | 3 | null | T | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 12 | 0 | 0 | 0 | 88 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 18.95603561 | 33.0704285 | 27.5993308 | 21.69322039 | null | null | PEPTIDE | 11769539 | H | OH | H | null | null | null | null | null | 0 | null | 41.05884693 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 32.17461963 | 20.98960626 | 12.10414349 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 44.24963865 | 9.531400138 | 5.893957685 | 51.60415593 | 12.10414349 | 0.0 | 0.0 | 0 | null | null | Me_Bmt(E) | 29.54 | null | 180.2957365 | 0.0 | 11.202077 | 0.0 | 0.0 | -4.96900463 | -9.135643385 | -12.57458243 | -16.82454479 | -4.244038289 | 1.0 | null | null | C/C=C/C[C@@H](C)[C@@H](OC)[C@@H](C=O)N(C)C | [1, 22, 932, 933, 934, 935, 936, 937, 938, 981, 1822, 1862, 2352, 2353, 2356, 2357, 2358, 2360, 7188, 7353] | ['20', '0', '0', '0', '0', '0'] | 20 | [0, 0, 0, 0, 0, 0, 2, 4, 8, 6, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.476311872 | C/C=C/C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O |
79e80ea6a91a057e6eebc4a9bc83ecad351ac0149d357ad88179ba7bddd0f5c3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 169 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 170 | null | null | null | 1 | -0.002707971 | -2.718773897 | -1.37e-16 | -2.805057902 | -4.45e-16 | -1.1226039 | -5.21e-16 | -0.24713449 | 7.344634993 | 445.9728353 | null | CC(C)(C)[C@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 1.312472269 | 1.312472269 | 0.56368308 | 0.56368308 | 0.183220877 | 0.183220877 | 2-tert-butyl-L-glycine | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.0 | 2.666666667 | 3.0 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 170 | H-Gly(tBu)-OH | (2S)-2-amino-3,3-dimethylbutanoic acid | 22223.43046 | 0.981049145 | 2.968144675 | 2.607886904 | 77.77290213 | null | 11.65798611 | 0.310359565 | 11.65798611 | 0.136923124 | 1.027337963 | 0.136923124 | -4.324421296 | -0.310359565 | 0.8194 | 38.3667 | 129.203 | null | null | null | Backbone | 1 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 3 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.55567635 | 12.39081737 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 164608 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.414990469 | 26.57356882 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.414990469 | 39.74629614 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Tle | 29.1 | null | 109.6856481 | 0.0 | 11.65798611 | -1.027337963 | -4.324421296 | 0.0 | -4.263888889 | -2.461111111 | -16.10020833 | 0.0 | 1.0 | null | null | CN[C@H](C=O)C(C)(C)C | [930, 931, 993, 996] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 3, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.559158117 | CC(C)(C)[C@H](N)C(=O)O |
1448ad89d6aaa67e94d071c0113ebcf0d6967f48f3cf6fe63133f3d2d63d4d43 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 171 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 172 | null | null | null | 5 | -2.04e-16 | -2.603940251 | -6.28e-18 | -2.73343221 | 9.98e-17 | -1.02475632 | 2.63e-15 | -0.244322203 | 3.761388597 | 621.9828683 | null | CN([*])[C@@H](Cc1cscn1)C([*])=O |$;;_R1;;;;;;;;;_R2;$| | null | 19.30096491 | 17.71092377 | 6.527420353 | 10.46910324 | 8.730406424 | 3.546903005 | 1.666900502 | 2.257722978 | 0.90788089 | 1.385866314 | 0.455124989 | 0.83104834 | N-methyl-L-thiazolylalanine | null | null | null | 54.04122638 | 4.794537184 | 0.0 | 0.0 | 11.33678588 | 0 | 0 | 0 | 0 | 4.983978521 | 16.44910267 | 184.067034 | 2.25 | 3.083333333 | 3.583333333 | 0.5 | null | null | null | -0.74 | 12 | 172.168 | 172 | Me-Tza-OH | (2S)-2-(methylamino)-3-(1,3-thiazol-4-yl)propanoic acid | 53785.07778 | 2.190855284 | 4.326435994 | 2.389626352 | 92.89712672 | null | 11.70359741 | 0.301612264 | 11.70359741 | 0.136996692 | 0.377213719 | 0.136996692 | -3.750185185 | -0.301612264 | 0.8147 | 49.357 | 184.264 | null | null | null | Backbone | 0 | 3 | null | A | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 0 | 4 | 0 | 6 | 0 | 0 | 0 | 66 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 4.983978521 | 0.0 | 11.33678588 | 0.0 | 13.9516538 | 22.69510776 | 21.31068704 | null | null | PEPTIDE | 54308736 | H | OH | - | null | null | null | null | null | 1 | null | 21.24363986 | 17.59899804 | 0.0 | 9.883888252 | 0.0 | 12.39081737 | 13.9516538 | 16.53663332 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 11.33678588 | 36.11564668 | 11.16746209 | 0.0 | 22.14303067 | 10.84270532 | 0.0 | 0.0 | 0 | null | null | Me_Tza | 33.2 | null | 89.51206042 | 0.377213719 | 14.39166478 | -0.681566043 | -1.500396353 | 0.0 | -3.750185185 | -5.596939248 | -7.251852088 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)Cc1cscn1 | [1860, 1861, 2051, 2053, 2061, 2063, 2238] | ['7', '0', '0', '0', '0', '0'] | 7 | [0, 0, 0, 0, 0, 2, 0, 2, 2, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.64934101 | CN[C@@H](Cc1cscn1)C(=O)O |
3e2430735652f5d0c630dec2a8177d447e9b16a8386d5bd543faec3733537de6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 172 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 173 | null | null | null | 2 | -0.194019746 | -2.653632972 | -0.102627131 | -2.779230264 | -0.000608706 | -1.110220865 | -1.52e-15 | -0.247541352 | 6.602899931 | 392.3552226 | null | CC(C)[C@H](N[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.848076211 | 8.098551336 | 1.651337741 | 0.937472269 | 0.937472269 | 0.445281381 | 0.445281381 | 0.129754509 | 0.129754509 | Valine | null | null | null | 44.1634868 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 115.099714 | 2.125 | 2.875 | 3.25 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 173 | H-Val-OH | (2S)-2-amino-3-methylbutanoic acid | 7561.907482 | 0.870384194 | 3.609784221 | 2.073105009 | 68.59801902 | null | 11.34131944 | 0.310581188 | 11.34131944 | 0.136648122 | 0.901712963 | 0.136648122 | -4.011921296 | -0.310581188 | 0.4293 | 33.7497 | 115.176 | null | null | null | Backbone | 1 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 12.86978459 | 13.70758556 | 7.388651025 | null | null | PEPTIDE | 6287 | H | OH | - | null | null | null | null | null | 0 | null | 22.65548194 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 19.7216767 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 30.15288691 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | V | 29.1 | null | 93.00814815 | 0.0 | 11.34131944 | -0.901712963 | 0.0 | -4.011921296 | -3.977430556 | -2.295486111 | -11.24625 | 0.0 | 1.0 | null | null | CN[C@H](C=O)C(C)C | [1, 22, 49, 50, 57, 62, 63, 71, 77, 105, 120, 135, 198, 199, 202, 204, 205, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 219, 220, 221, 222, 223, 224, 225, 227, 298, 302, 309, 312, 313, 314, 315, 316, 317, 318, 320, 321, 322, 323, 324, 325, 326, 327, 330, 360, 363, 367, 368, 369, 383, 389, 390, 391, 392, 393,... | ['404', '25', '1', '1', '1', '0'] | 432 | [6, 1, 1, 13, 16, 20, 61, 40, 103, 58, 73, 40, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.540288649 | CC(C)[C@H](N)C(=O)O |
0950d336365a2bbf0d6c7db8ba7a6ecb394c23e8ba42d30644062383b0e3496f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 173 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 174 | null | null | null | 7 | -0.194019746 | -2.653632972 | -0.102627131 | -2.779230264 | -0.000608706 | -1.110220865 | -1.52e-15 | -0.247541352 | 6.602899931 | 392.3552226 | null | CC(C)[C@@H](N[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.848076211 | 8.098551336 | 1.651337741 | 0.937472269 | 0.937472269 | 0.445281381 | 0.445281381 | 0.129754509 | 0.129754509 | D-valine | null | null | null | 44.1634868 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 115.099714 | 2.125 | 2.875 | 3.25 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 174 | H-D-Val-OH | (2R)-2-amino-3-methylbutanoic acid | 7561.907482 | 0.870384194 | 3.609784221 | 2.073105009 | 68.59801902 | null | 11.34131944 | 0.310581188 | 11.34131944 | 0.136648122 | 0.901712963 | 0.136648122 | -4.011921296 | -0.310581188 | 0.4293 | 33.7497 | 115.176 | null | null | null | Backbone | 1 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 12.86978459 | 13.70758556 | 7.388651025 | null | null | PEPTIDE | 71563 | H | OH | - | null | null | null | null | null | 0 | null | 22.65548194 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 19.7216767 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 30.15288691 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dV | 29.1 | null | 93.00814815 | 0.0 | 11.34131944 | -0.901712963 | 0.0 | -4.011921296 | -3.977430556 | -2.295486111 | -11.24625 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)C(C)C | [73, 74, 84, 90, 96, 135, 144, 154, 157, 160, 162, 182, 183, 187, 201, 209, 216, 221, 227, 228, 229, 230, 241, 242, 243, 244, 245, 246, 264, 265, 266, 267, 268, 275, 276, 277, 289, 303, 304, 305, 317, 319, 393, 412, 495, 521, 534, 570, 571, 572, 577, 579, 580, 581, 582, 583, 584, 585, 586, 597, 598, 599, 600, 601, 602,... | ['279', '7', '2', '0', '0', '0'] | 288 | [0, 0, 0, 0, 3, 18, 35, 36, 97, 25, 45, 29, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.540288649 | CC(C)[C@@H](N)C(=O)O |
462e115cb3580aa1849cc484e337735cc7cf80e386e9fb30f352214d59a5b3b3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 174 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 175 | null | null | null | 8 | -0.109002666 | -2.685937333 | -0.101933709 | -2.762947154 | -1.72e-16 | -1.112777772 | -7.13e-16 | -0.24828407 | 7.126544814 | 454.0119353 | null | CC(C)[C@H](N(C)[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.05940108 | 9.374944538 | 1.874944538 | 1.161079067 | 1.161079067 | 0.557084779 | 0.557084779 | 0.208477982 | 0.208477982 | N-methyl-L-valine | null | null | null | 50.72941008 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 129.1153641 | 1.777777778 | 2.444444444 | 2.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 175 | Me-Val-OH | (2S)-3-methyl-2-(methylamino)butanoic acid | 21444.51602 | 0.981049145 | 3.616587863 | 2.607886904 | 77.92481699 | null | 11.65798611 | 0.301615108 | 11.65798611 | 0.136857799 | 0.964212963 | 0.136857799 | -4.263888889 | -0.301615108 | 0.7715 | 38.377 | 129.203 | null | null | null | Backbone | 0 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 13.70378423 | 19.84561149 | 17.81986123 | 7.388651025 | null | null | PEPTIDE | 444080 | H | OH | - | null | null | null | null | null | 0 | null | 25.35591553 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 19.7216767 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 34.26516258 | 0.0 | 0.0 | 0.0 | 0 | null | null | meV | 20.31 | null | 109.1516898 | 0.0 | 10.69377315 | 0.0 | 0.0 | -4.227546296 | -4.263888889 | -2.461111111 | -15.72625 | 0.0 | 1.0 | null | null | CC(C)[C@@H](C=O)N(C)C | [1, 22, 48, 52, 55, 64, 65, 68, 74, 76, 79, 82, 83, 84, 85, 86, 89, 91, 93, 101, 106, 107, 110, 114, 122, 123, 124, 130, 133, 136, 143, 144, 145, 146, 147, 149, 153, 154, 156, 157, 160, 175, 176, 178, 179, 182, 184, 188, 190, 191, 192, 194, 197, 198, 202, 204, 206, 216, 226, 228, 232, 234, 236, 237, 240, 241, 244, 248,... | ['606', '25', '6', '0', '0', '0'] | 637 | [1, 1, 0, 3, 14, 80, 65, 49, 161, 69, 139, 55, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.524540848 | CN[C@H](C(=O)O)C(C)C |
f5d2386f259ef75e930d724438c3ab7fe29810160853d9ab29a59f697d2d489d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 175 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 176 | null | null | null | 4 | -0.109002666 | -2.685937333 | -0.101933709 | -2.762947154 | -1.72e-16 | -1.112777772 | -7.13e-16 | -0.24828407 | 7.126544814 | 454.0119353 | null | CC(C)[C@@H](N(C)[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.05940108 | 9.374944538 | 1.874944538 | 1.161079067 | 1.161079067 | 0.557084779 | 0.557084779 | 0.208477982 | 0.208477982 | N-methyl-D-valine | null | null | null | 50.72941008 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 129.1153641 | 1.777777778 | 2.444444444 | 2.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 176 | Me-D-Val-OH | (2R)-3-methyl-2-(methylamino)butanoic acid | 21444.51602 | 0.981049145 | 3.616587863 | 2.607886904 | 77.92481699 | null | 11.65798611 | 0.301615108 | 11.65798611 | 0.136857799 | 0.964212963 | 0.136857799 | -4.263888889 | -0.301615108 | 0.7715 | 38.377 | 129.203 | null | null | null | Backbone | 0 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 13.70378423 | 19.84561149 | 17.81986123 | 7.388651025 | null | null | PEPTIDE | 6951143 | H | OH | - | null | null | null | null | null | 0 | null | 25.35591553 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 19.7216767 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 34.26516258 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_dV | 20.31 | null | 109.1516898 | 0.0 | 10.69377315 | 0.0 | 0.0 | -4.227546296 | -4.263888889 | -2.461111111 | -15.72625 | 0.0 | 1.0 | null | null | CC(C)[C@H](C=O)N(C)C | [937, 2357, 7224, 7226, 7305, 7348, 7351] | ['7', '0', '0', '0', '0', '0'] | 7 | [0, 0, 0, 0, 0, 1, 1, 0, 3, 1, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.524540848 | CN[C@@H](C(=O)O)C(C)C |
3b9c8738cae45b97dbd069397705ef34f7d42d738449f6c193c0ebb971fd3838 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 176 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 177 | null | null | null | 6 | -0.151376301 | -2.613244286 | -0.029354283 | -2.641616025 | -4.07e-16 | -1.111974569 | -3.48e-16 | -0.247294578 | 6.302657623 | 362.8794609 | null | CC(C)[C@H](O[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 16.78445705 | 15.81649658 | 3.816496581 | 8.400482454 | 7.612372436 | 1.612372436 | 0.90824829 | 0.90824829 | 0.421821848 | 0.421821848 | 0.122895406 | 0.122895406 | N.D | null | null | null | 38.97792457 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 16.44910267 | 116.0837296 | 2.0 | 2.75 | 3.125 | 0.833333333 | null | null | null | -0.37 | 8 | 104.064 | 177 | N.D | (2S)-2-hydroxy-3-methylbutanoic acid | 4424.292443 | 0.96633094 | 3.609784221 | 2.073105009 | 66.69867493 | null | 11.16756944 | 0.373721282 | 11.16756944 | 0.148501601 | 2.253819444 | 0.148501601 | -3.944212963 | -0.373721282 | 0.8563 | 31.699 | 116.16 | null | null | null | Backbone | 0 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 9.531400138 | 13.71298875 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 5.893957685 | 16.63326235 | 5.483034225 | null | null | PEPTIDE | 853180 | H | OH | - | null | null | null | null | null | 0 | null | 25.98050281 | 6.262212162 | 0.0 | 0.0 | 5.893957685 | 19.78380226 | 7.037952459 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 19.38018265 | 9.531400138 | 5.893957685 | 30.15288691 | 0.0 | 0.0 | 0.0 | 0 | null | null | (N->O)Val | 26.3 | null | 88.47497685 | 0.0 | 11.16756944 | 0.0 | 0.0 | -3.944212963 | 0.0 | -6.189583333 | -7.551666667 | -3.540416667 | 1.0 | null | null | CO[C@H](C=O)C(C)C | [953] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.510973487 | CC(C)[C@H](O)C(=O)O |
6111d50741ad0ed5c3fba303022c3121fc9058611fae24ea69e512fe0719f0cd | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 177 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 178 | null | null | null | 7 | -0.151376301 | -2.613244286 | -0.029354283 | -2.641616025 | -4.07e-16 | -1.111974569 | -3.48e-16 | -0.247294578 | 6.302657623 | 362.8794609 | null | CC(C)[C@@H](O[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 16.78445705 | 15.81649658 | 3.816496581 | 8.400482454 | 7.612372436 | 1.612372436 | 0.90824829 | 0.90824829 | 0.421821848 | 0.421821848 | 0.122895406 | 0.122895406 | N.D | null | null | null | 38.97792457 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 16.44910267 | 116.0837296 | 2.0 | 2.75 | 3.125 | 0.833333333 | null | null | null | -0.37 | 8 | 104.064 | 178 | N.D | (2R)-2-hydroxy-3-methylbutanoic acid | 4424.292443 | 0.96633094 | 3.609784221 | 2.073105009 | 66.69867493 | null | 11.16756944 | 0.373721282 | 11.16756944 | 0.148501601 | 2.253819444 | 0.148501601 | -3.944212963 | -0.373721282 | 0.8563 | 31.699 | 116.16 | null | null | null | Backbone | 0 | 2 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 9.531400138 | 13.71298875 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 5.893957685 | 16.63326235 | 5.483034225 | null | null | PEPTIDE | 5289545 | H | OH | - | null | null | null | null | null | 0 | null | 25.98050281 | 6.262212162 | 0.0 | 0.0 | 5.893957685 | 19.78380226 | 7.037952459 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 19.38018265 | 9.531400138 | 5.893957685 | 30.15288691 | 0.0 | 0.0 | 0.0 | 0 | null | null | d(N->O)Val | 26.3 | null | 88.47497685 | 0.0 | 11.16756944 | 0.0 | 0.0 | -3.944212963 | 0.0 | -6.189583333 | -7.551666667 | -3.540416667 | 1.0 | null | null | CO[C@@H](C=O)C(C)C | [946, 947, 948, 949] | ['1', '1', '2', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.510973487 | CC(C)[C@@H](O)C(=O)O |
882156c4038b0b97b6a904121969deaa14f3ad8388ee36b201d5ff567caadaa4 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 179 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 180 | null | null | null | 3 | -3.45e-17 | -2.543547257 | -1.8e-17 | -2.748145288 | 6.02e-16 | -0.975998945 | 10.13471064 | -0.244082623 | 3.061679783 | 1010.906727 | null | [*]N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 22.85085296 | 21.30267548 | 7.302675481 | 12.93418629 | 10.74297853 | 3.848551336 | 2.509685865 | 2.509685865 | 1.649093277 | 1.649093277 | 1.023501737 | 1.023501737 | Tryptophan | null | null | null | 77.74761625 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.27278683 | 202.1106131 | 2.0 | 2.866666667 | 3.666666667 | 0.25 | null | null | null | -1.61 | 15 | 188.145 | 180 | H-Trp-OH | (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid | 887026.7069 | 2.550306658 | 4.275265955 | 1.920541168 | 108.2790811 | null | 11.86255296 | 0.360888818 | 11.86255296 | 0.165936632 | 0.151603364 | 0.165936632 | -3.751200043 | -0.360888818 | 1.4973 | 60.9144 | 202.257 | null | null | null | Backbone | 2 | 3 | null | W | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 3 | 0 | 5 | 0 | 0 | 0 | 78 | null | null | null | null | 15.08135381 | 9.044812797 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 18.12725612 | 24.954622 | 23.92961292 | 14.24244381 | null | null | PEPTIDE | 6305 | H | OH | - | null | null | null | null | null | 2 | null | 24.06732401 | 17.16513709 | 0.0 | 10.28681662 | 0.0 | 12.39081737 | 6.9758269 | 35.90602153 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 24.2329348 | 11.16746209 | 0.0 | 22.01255417 | 30.34257004 | 2.823684157 | 10.90292493 | 0 | null | null | W | 44.89 | null | 108.3036028 | 0.0 | 12.01415633 | -1.438943689 | -1.711417706 | 0.0 | -7.058739384 | -6.837471708 | -3.521186644 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1c[nH]c2ccccc12 | [965, 1848, 1925, 1926, 1928, 1933, 1935, 2278, 2385, 7440, 7441, 7442, 7443, 7444, 7445, 7446, 7447, 7448, 7449, 7450, 7451, 8070, 8071, 8072] | ['22', '2', '0', '0', '0', '0'] | 24 | [4, 0, 0, 0, 1, 2, 8, 4, 3, 2, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.73783099 | N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O |
965fdaaf6effa5b09bacc3f421a11d89533b298715fcd4ddd2443c7f9692c716 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 180 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 181 | null | null | null | 7 | -5.85e-17 | -2.608931455 | -2.72e-17 | -2.732893295 | 5.58e-17 | -1.02470826 | 1.53e-15 | -0.244322203 | 3.13253725 | 1084.748774 | null | CN([*])[C@@H](Cc1c[nH]c2ccccc12)C([*])=O |$;;_R1;;;;;;;;;;;;;_R2;$| | null | 25.35085296 | 23.80267548 | 7.802675481 | 14.14551116 | 12.01937173 | 4.072158134 | 2.733292662 | 2.733292662 | 1.760896675 | 1.760896675 | 1.07427436 | 1.07427436 | N-methyl-L-tryptophan | null | null | null | 84.31353953 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 21.97322042 | 216.1262631 | 1.8125 | 2.625 | 3.375 | 0.307692308 | null | null | null | -1.61 | 16 | 200.156 | 181 | Me-Trp-OH | (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid | 2534416.54 | 2.618420042 | 4.492640011 | 1.994288429 | 117.605879 | null | 12.17921963 | 0.360888817 | 12.17921963 | 0.165936632 | 0.087508976 | 0.165936632 | -4.037658376 | -0.360888817 | 1.8395 | 65.5417 | 216.284 | null | null | null | Backbone | 1 | 3 | null | W | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 84 | null | null | null | null | 9.771540454 | 7.632970719 | 1.411842078 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 18.12725612 | 31.9304489 | 28.04188859 | 14.24244381 | null | null | PEPTIDE | 160511 | H | OH | - | null | null | null | null | null | 2 | null | 26.7677576 | 17.16513709 | 0.0 | 9.876913001 | 0.0 | 12.39081737 | 13.9516538 | 35.90602153 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 36.10867143 | 11.16746209 | 0.0 | 26.12482983 | 30.34257004 | 1.411842078 | 10.90292493 | 0 | null | null | meW | 36.1 | null | 124.7958184 | 0.0 | 11.48952859 | -0.824158636 | -1.918914872 | 0.0 | -7.608346889 | -7.318636674 | -7.615289955 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)Cc1c[nH]c2ccccc12 | [39, 1026, 1927, 1929, 1930, 1931, 1932, 1934, 1936] | ['9', '0', '0', '0', '0', '0'] | 9 | [1, 0, 0, 1, 1, 0, 4, 1, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.791557879 | CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O |
2fae218ec7dbecab779888f64d973fcfda3a4a48acd44249b4ce1d8c3a27b9b3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 181 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 182 | null | null | null | 2 | -5.85e-17 | -2.608931455 | -2.72e-17 | -2.732893295 | 5.58e-17 | -1.02470826 | 1.53e-15 | -0.244322203 | 3.13253725 | 1084.748774 | null | CN([*])[C@H](Cc1c[nH]c2ccccc12)C([*])=O |$;;_R1;;;;;;;;;;;;;_R2;$| | null | 25.35085296 | 23.80267548 | 7.802675481 | 14.14551116 | 12.01937173 | 4.072158134 | 2.733292662 | 2.733292662 | 1.760896675 | 1.760896675 | 1.07427436 | 1.07427436 | N-methyl-D-tryptophan | null | null | null | 84.31353953 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 21.97322042 | 216.1262631 | 1.8125 | 2.625 | 3.375 | 0.307692308 | null | null | null | -1.61 | 16 | 200.156 | 182 | Me-D-Trp-OH | (2R)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid | 2534416.54 | 2.618420042 | 4.492640011 | 1.994288429 | 117.605879 | null | 12.17921963 | 0.360888817 | 12.17921963 | 0.165936632 | 0.087508976 | 0.165936632 | -4.037658376 | -0.360888817 | 1.8395 | 65.5417 | 216.284 | null | null | null | Backbone | 1 | 3 | null | W | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 84 | null | null | null | null | 9.771540454 | 7.632970719 | 1.411842078 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 18.12725612 | 31.9304489 | 28.04188859 | 14.24244381 | null | null | PEPTIDE | 688254 | H | OH | - | null | null | null | null | null | 2 | null | 26.7677576 | 17.16513709 | 0.0 | 9.876913001 | 0.0 | 12.39081737 | 13.9516538 | 35.90602153 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 36.10867143 | 11.16746209 | 0.0 | 26.12482983 | 30.34257004 | 1.411842078 | 10.90292493 | 0 | null | null | Me_dW | 36.1 | null | 124.7958184 | 0.0 | 11.48952859 | -0.824158636 | -1.918914872 | 0.0 | -7.608346889 | -7.318636674 | -7.615289955 | 0.0 | 1.0 | null | null | CN(C)[C@@H](C=O)Cc1c[nH]c2ccccc12 | [1025] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.791557879 | CN[C@H](Cc1c[nH]c2ccccc12)C(=O)O |
c88c623a14267302902e15a13dee66bc5ef58347a815406d260ba3acff7494f8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 182 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 183 | null | null | null | 9 | 7.09e-17 | -2.543468075 | 1.43e-16 | -2.748140666 | 1.903165454 | -0.975998195 | 10.85455972 | -0.244073038 | 3.061679783 | 1016.10398 | null | [*]N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 22.85085296 | 20.68063995 | 9.266636494 | 12.93418629 | 10.43196076 | 4.830531842 | 2.698668101 | 3.491666371 | 1.743584395 | 2.14008353 | 1.094370075 | 1.391744426 | 5-bromo-L-tryptophan | null | null | null | 71.70519754 | 4.794537184 | 0.0 | 9.449722786 | 0.0 | 0 | 0 | 0 | 0 | 15.9299439 | 17.90202827 | 280.0211251 | 2.0625 | 2.9375 | 3.6875 | 0.25 | null | null | null | -1.13 | 16 | 268.049 | 183 | H-Trp(5-Br)-OH | (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid | 887026.7069 | 3.432182107 | 4.803258819 | 2.175636905 | 120.7416582 | null | 11.89033074 | 0.360887757 | 11.89033074 | 0.165936641 | 0.214103364 | 0.165936641 | -3.705281675 | -0.360887757 | 2.2598 | 68.6144 | 281.153 | null | null | null | Backbone | 2 | 3 | null | W | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 4 | 0 | 5 | 0 | 0 | 0 | 84 | null | null | null | null | 15.08135381 | 9.044812797 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 15.9299439 | 37.03945942 | 28.40233244 | 12.87168525 | null | null | PEPTIDE | 644329 | H | OH | - | null | null | null | null | null | 2 | null | 22.69656546 | 33.09508099 | 0.0 | 10.28681662 | 0.0 | 12.39081737 | 6.9758269 | 34.33632234 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 15.9299439 | 24.2329348 | 11.16746209 | 0.0 | 20.64179561 | 28.77287085 | 2.823684157 | 10.90292493 | 0 | null | null | Trp(5-Br) | 44.89 | null | 100.9941642 | 2.888422186 | 12.1044341 | -1.263162439 | -1.531417706 | 0.0 | -5.521716007 | -6.677315458 | -3.493408867 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1c[nH]c2ccc(Br)cc12 | [2279] | ['0', '1', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.844288078 | N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O |
99f1c2204ff95502619ca6fbef079eba172bcd06164082a3915c192a3d7ec7e7 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 183 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 184 | null | null | null | 2 | 8.47e-17 | -2.54351832 | 1.17e-16 | -2.748144151 | 1.890194919 | -0.975998781 | 10.84728225 | -0.244073044 | 3.061679783 | 1016.10398 | null | [*]N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 22.85085296 | 20.68063995 | 9.266636494 | 12.93418629 | 10.43196076 | 4.830531842 | 2.698668101 | 3.491666371 | 1.743584395 | 2.14008353 | 1.091876152 | 1.378785621 | 6-bromo-L-tryptophan | null | null | null | 71.70519754 | 4.794537184 | 0.0 | 9.449722786 | 0.0 | 0 | 0 | 0 | 0 | 15.9299439 | 17.90202827 | 280.0211251 | 2.0625 | 2.9375 | 3.6875 | 0.25 | null | null | null | -1.13 | 16 | 268.049 | 184 | H-Trp(6-Br)-OH | (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid | 887026.7069 | 3.432182107 | 4.803258819 | 2.175636905 | 120.7416582 | null | 11.88505296 | 0.360856558 | 11.88505296 | 0.165937235 | 0.216272728 | 0.165937235 | -3.716043793 | -0.360856558 | 2.2598 | 68.6144 | 281.153 | null | null | null | Backbone | 2 | 3 | null | W | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 4 | 0 | 5 | 0 | 0 | 0 | 84 | null | null | null | null | 15.08135381 | 9.044812797 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 21.97236261 | 30.99704071 | 28.40233244 | 12.87168525 | null | null | PEPTIDE | 9856996 | H | OH | - | null | null | null | null | null | 2 | null | 22.69656546 | 33.09508099 | 0.0 | 10.28681662 | 0.0 | 12.39081737 | 6.9758269 | 34.33632234 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 15.9299439 | 24.2329348 | 11.16746209 | 0.0 | 20.64179561 | 28.77287085 | 2.823684157 | 10.90292493 | 0 | null | null | Trp(6-Br) | 44.89 | null | 101.1058009 | 2.90114898 | 12.12665633 | -1.321165911 | -1.508292706 | 0.0 | -5.604185406 | -6.701275563 | -3.498686644 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1c[nH]c2cc(Br)ccc12 | [2280] | ['0', '1', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.844288078 | N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O |
77456f3f5d3856324dd10280d7cd100b74e9a8a8aca8a326f9a6efbb7ceb8fcb | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 184 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 185 | null | null | null | 3 | 1.2e-16 | -2.543507886 | 1.01e-16 | -2.748143608 | 1.857320848 | -0.975998507 | 10.84910342 | -0.244072318 | 3.061679783 | 1016.10398 | null | [*]N[C@@H](Cc1c[nH]c2c(Br)cccc12)C([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 22.85085296 | 20.68063995 | 9.266636494 | 12.93418629 | 10.43196076 | 4.830531842 | 2.698668101 | 3.491666371 | 1.785842108 | 2.359661046 | 1.115498932 | 1.501533185 | 7-bromo-L-tryptophan | null | null | null | 66.18849683 | 4.794537184 | 0.0 | 9.989420233 | 4.97700327 | 0 | 0 | 0 | 0 | 15.9299439 | 17.90202827 | 280.0211251 | 2.0625 | 2.9375 | 3.6875 | 0.25 | null | null | null | -1.13 | 16 | 268.049 | 185 | H-Trp(7-Br)-OH | (2S)-2-amino-3-(7-bromo-1H-indol-3-yl)propanoic acid | 887026.7069 | 3.432182107 | 4.803258819 | 2.032401654 | 120.7416582 | null | 11.89033074 | 0.359973123 | 11.89033074 | 0.165974364 | 0.231128157 | 0.165974364 | -3.705281675 | -0.359973123 | 2.2598 | 68.6144 | 281.153 | null | null | null | Backbone | 2 | 3 | null | W | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 4 | 0 | 5 | 0 | 0 | 0 | 84 | null | null | null | null | 15.08135381 | 9.044812797 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.08483742 | 40.8845659 | 22.88563172 | 18.38838597 | null | null | PEPTIDE | 11737641 | H | OH | - | null | null | null | null | null | 2 | null | 22.69656546 | 33.09508099 | 0.0 | 10.28681662 | 0.0 | 12.39081737 | 6.9758269 | 34.33632234 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 15.9299439 | 24.2329348 | 11.16746209 | 0.0 | 20.64179561 | 28.77287085 | 2.823684157 | 10.90292493 | 0 | null | null | Trp(7-Br) | 44.89 | null | 100.8886469 | 2.945166328 | 12.1825591 | -1.263162439 | -1.371417706 | 0.0 | -5.738567859 | -6.649815458 | -3.493408867 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1c[nH]c2c(Br)cccc12 | [2281] | ['0', '1', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.844288078 | N[C@@H](Cc1c[nH]c2c(Br)cccc12)C(=O)O |
689ca27479669e8a977a3fb01de8c99f5b0ec2f54bcc262033d2dc4efb7792ae | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 185 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 186 | null | null | null | 9 | -1.37e-16 | -2.550953065 | -1.1e-16 | -2.749142606 | 2.41e-16 | -0.976107053 | 4.7e-16 | -0.244072541 | 3.909018697 | 703.6105353 | null | Oc1ccc(C[C@H](N[*])C([*])=O)cc1 |$;;;;;;;;_R1;;_R2;;;$| | null | 20.82590893 | 19.26371018 | 6.263710176 | 11.56150749 | 9.460923772 | 3.105461886 | 1.891596414 | 1.891596414 | 1.053941754 | 1.053941754 | 0.558220877 | 0.558220877 | Tyrosine | null | null | null | 66.42130794 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 17.92138585 | 179.0946287 | 2.076923077 | 2.846153846 | 3.384615385 | 0.3 | null | null | null | -1.35 | 13 | 166.115 | 186 | H-Tyr-OH | (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid | 157197.8282 | 2.174659637 | 4.620925695 | 2.874440657 | 95.80613301 | null | 11.64597868 | 0.507966645 | 11.64597868 | 0.29309207 | 0.739731907 | 0.29309207 | -3.74397971 | -0.507966645 | 0.7216 | 50.7225 | 179.219 | null | null | null | Backbone | 2 | 3 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 15.21315873 | 14.79432463 | 0.0 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.08483742 | 30.99704071 | 6.853792781 | 12.87168525 | null | null | PEPTIDE | 6057 | H | OH | - | null | null | null | null | null | 1 | null | 26.39353157 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 5.749511833 | 0.0 | 25.79593938 | 11.16746209 | 0.0 | 20.64179561 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | Y | 49.33 | null | 97.44407346 | 0.0 | 11.64597868 | 3.224379409 | -1.217222222 | -0.855665194 | -8.049283943 | -5.769651649 | -3.50594187 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccc(O)cc1 | [2, 3, 4, 5, 6, 7, 8, 9, 10, 23, 24, 1000, 1001, 1002, 1003, 1004, 1005, 1006, 1007, 1008, 1009, 1010, 1011, 1012, 1013, 1014, 1015, 1016, 1017, 1045, 1046, 1047, 1048, 1049, 1050, 1051, 1053, 1057, 1058, 1059, 1060, 1062, 1063, 1064, 1065, 1066, 1078, 1079, 1080, 1081, 1082, 1083, 1086, 1087, 1088, 1089, 1090, 1091, 1... | ['145', '0', '0', '0', '0', '0'] | 145 | [3, 1, 1, 3, 17, 10, 19, 30, 33, 23, 5, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.66952394 | N[C@@H](Cc1ccc(O)cc1)C(=O)O |
b2fa4dc6636cacfb54146cef7aa183f50f6c0ea59a0226fb96165031a9f7cb28 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 186 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 187 | null | null | null | 6 | -1.37e-16 | -2.550953065 | -1.1e-16 | -2.749142606 | 2.41e-16 | -0.976107053 | 4.7e-16 | -0.244072541 | 3.909018697 | 703.6105353 | null | Oc1ccc(C[C@@H](N[*])C([*])=O)cc1 |$;;;;;;;;_R1;;_R2;;;$| | null | 20.82590893 | 19.26371018 | 6.263710176 | 11.56150749 | 9.460923772 | 3.105461886 | 1.891596414 | 1.891596414 | 1.053941754 | 1.053941754 | 0.558220877 | 0.558220877 | D-tyrosine | null | null | null | 66.42130794 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 17.92138585 | 179.0946287 | 2.076923077 | 2.846153846 | 3.384615385 | 0.3 | null | null | null | -1.35 | 13 | 166.115 | 187 | H-D-Tyr-OH | (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid | 157197.8282 | 2.174659637 | 4.620925695 | 2.874440657 | 95.80613301 | null | 11.64597868 | 0.507966645 | 11.64597868 | 0.29309207 | 0.739731907 | 0.29309207 | -3.74397971 | -0.507966645 | 0.7216 | 50.7225 | 179.219 | null | null | null | Backbone | 2 | 3 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 15.21315873 | 14.79432463 | 0.0 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.08483742 | 30.99704071 | 6.853792781 | 12.87168525 | null | null | PEPTIDE | 71098 | H | OH | - | null | null | null | null | null | 1 | null | 26.39353157 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 5.749511833 | 0.0 | 25.79593938 | 11.16746209 | 0.0 | 20.64179561 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | dY | 49.33 | null | 97.44407346 | 0.0 | 11.64597868 | 3.224379409 | -1.217222222 | -0.855665194 | -8.049283943 | -5.769651649 | -3.50594187 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)Cc1ccc(O)cc1 | [1838, 1839, 1902, 2509, 2510] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 1, 0, 0, 1, 1, 0, 2, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.66952394 | N[C@H](Cc1ccc(O)cc1)C(=O)O |
d16436bc7ff69be015755bd86d14edfbd4b8d745b64a86c029da113136c99696 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 187 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 188 | null | null | null | 6 | -1.38e-16 | -2.613064745 | -9.22e-17 | -2.733854816 | -6.25e-17 | -1.024778761 | 2.21e-15 | -0.244322203 | 4.083245704 | 772.9465091 | null | CN([*])[C@@H](Cc1ccc(O)cc1)C([*])=O |$;;_R1;;;;;;;;;;;_R2;$| | null | 23.32590893 | 21.76371018 | 6.763710176 | 12.77283236 | 10.73731697 | 3.329068684 | 2.115203212 | 2.115203212 | 1.165745153 | 1.165745153 | 0.6089935 | 0.6089935 | N-methyl-L-tyrosine | null | null | null | 72.98723122 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 20.62181944 | 193.1102787 | 1.857142857 | 2.571428571 | 3.071428571 | 0.363636364 | null | null | null | -1.35 | 14 | 178.126 | 188 | Me-Tyr-OH | (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid | 448894.8395 | 2.245701892 | 4.766467819 | 2.851323951 | 105.132931 | null | 11.96264535 | 0.507966645 | 11.96264535 | 0.29309207 | 0.802231907 | 0.29309207 | -4.030438043 | -0.507966645 | 1.0638 | 55.3498 | 193.246 | null | null | null | Backbone | 1 | 3 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 9.903345375 | 13.38248255 | 0.0 | 0.0 | 1.431199657 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 12.08483742 | 37.97286761 | 10.96606845 | 12.87168525 | null | null | PEPTIDE | 68309 | H | OH | - | null | null | null | null | null | 1 | null | 29.09396516 | 6.262212162 | 1.431199657 | 4.899909731 | 0.0 | 12.39081737 | 13.9516538 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 0.0 | 0.0 | 5.749511833 | 0.0 | 37.67167601 | 11.16746209 | 0.0 | 24.75407128 | 24.16967483 | 0.0 | 0.0 | 0 | null | null | meY | 40.54 | null | 113.7370869 | 0.0 | 11.16041344 | 3.965407612 | -1.345 | -0.920528234 | -8.695010984 | -6.150901649 | -7.584800406 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)Cc1ccc(O)cc1 | [25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 962, 980, 999, 1018, 1027, 1029, 1030, 1031, 1032, 1033, 1034, 1036, 1052, 1054, 1055, 1056, 1061, 1084, 1085, 1827, 1864, 1865, 1866, 1867, 1868, 1869, 1870, 1871, 1872, 1873, 1874, 1875, 1876, 1877, 1878, 1879, 1880, 1881, 18... | ['85', '1', '0', '0', '0', '0'] | 86 | [0, 0, 0, 0, 3, 2, 12, 13, 20, 25, 9, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.726900488 | CN[C@@H](Cc1ccc(O)cc1)C(=O)O |
7eef6688e8b393b163da98901e4f32f55516b993aec8566a97ac479d54e195e3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 188 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 189 | null | null | null | 9 | -1.38e-16 | -2.613064745 | -9.22e-17 | -2.733854816 | -6.25e-17 | -1.024778761 | 2.21e-15 | -0.244322203 | 4.083245704 | 772.9465091 | null | CN([*])[C@H](Cc1ccc(O)cc1)C([*])=O |$;;_R1;;;;;;;;;;;_R2;$| | null | 23.32590893 | 21.76371018 | 6.763710176 | 12.77283236 | 10.73731697 | 3.329068684 | 2.115203212 | 2.115203212 | 1.165745153 | 1.165745153 | 0.6089935 | 0.6089935 | N-methyl-D-tyrosine | null | null | null | 72.98723122 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 20.62181944 | 193.1102787 | 1.857142857 | 2.571428571 | 3.071428571 | 0.363636364 | null | null | null | -1.35 | 14 | 178.126 | 189 | Me-D-Tyr-OH | (2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid | 448894.8395 | 2.245701892 | 4.766467819 | 2.851323951 | 105.132931 | null | 11.96264535 | 0.507966645 | 11.96264535 | 0.29309207 | 0.802231907 | 0.29309207 | -4.030438043 | -0.507966645 | 1.0638 | 55.3498 | 193.246 | null | null | null | Backbone | 1 | 3 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 9.903345375 | 13.38248255 | 0.0 | 0.0 | 1.431199657 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 12.08483742 | 37.97286761 | 10.96606845 | 12.87168525 | null | null | PEPTIDE | 7010357 | H | OH | - | null | null | null | null | null | 1 | null | 29.09396516 | 6.262212162 | 1.431199657 | 4.899909731 | 0.0 | 12.39081737 | 13.9516538 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 0.0 | 0.0 | 5.749511833 | 0.0 | 37.67167601 | 11.16746209 | 0.0 | 24.75407128 | 24.16967483 | 0.0 | 0.0 | 0 | null | null | Me_dY | 40.54 | null | 113.7370869 | 0.0 | 11.16041344 | 3.965407612 | -1.345 | -0.920528234 | -8.695010984 | -6.150901649 | -7.584800406 | 0.0 | 1.0 | null | null | CN(C)[C@@H](C=O)Cc1ccc(O)cc1 | [1028] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.726900488 | CN[C@H](Cc1ccc(O)cc1)C(=O)O |
e863b58d770ca7a2c97f59302dc238df672718600b884ad53595696997035c63 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 190 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 191 | null | null | null | 4 | -2.64e-16 | -2.551046452 | 0.048651243 | -2.749161185 | 0.917462094 | -0.976108893 | 11.03276 | -0.244073807 | 3.900718476 | 795.4441517 | null | [*]N[C@@H](Cc1ccc(OC(F)F)cc1)C([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 23.32590893 | 20.51963912 | 7.519639122 | 12.7079541 | 10.1347641 | 3.687550504 | 2.219390408 | 2.219390408 | 1.233155501 | 1.233155501 | 0.686403588 | 0.686403588 | O4-(difluoromethyl)-L-tyrosine | null | null | null | 73.00886467 | 13.57536728 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 17.86094475 | 229.0914351 | 1.8125 | 2.5 | 3.0 | 0.363636364 | null | null | null | -1.49 | 16 | 216.122 | 191 | H-Tyr(CHF2)-OH | (2S)-2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid | 447129.4029 | 3.499426931 | 6.171022514 | 3.93982232 | 110.7347871 | null | 12.78589839 | 0.434844397 | 12.78589839 | 0.387031973 | 0.84343561 | 0.387031973 | -4.679982665 | -0.434844397 | 1.6174 | 55.6897 | 229.226 | null | null | null | Backbone | 1 | 3 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 5 | 0 | 7 | 0 | 0 | 0 | 88 | null | null | null | null | 14.84121349 | 14.79432463 | 1.370758556 | 0.0 | 0.0 | 6.587556726 | 0.0 | 0.0 | 8.780830095 | 0.0 | 12.08483742 | 30.99704071 | 6.853792781 | 12.87168525 | null | null | PEPTIDE | 2341916 | H | OH | - | null | null | null | null | null | 1 | null | 36.17317499 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.9783741 | 6.9758269 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 10.04667631 | 8.780830095 | 5.749511833 | 0.0 | 25.84348826 | 11.16746209 | 0.0 | 22.01255417 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | Tyr(CHF2) | 38.33 | null | 126.1763428 | 0.0 | 11.68347868 | -0.84343561 | -1.439586168 | -1.438998528 | -9.603792045 | -6.076355991 | -8.290986519 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccc(OC(F)F)cc1 | [2249, 2250, 2251, 2252, 2253, 2254] | ['6', '0', '0', '0', '0', '0'] | 6 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.753135467 | N[C@@H](Cc1ccc(OC(F)F)cc1)C(=O)O |
e1921bd609e73ba6c61d7ea23c892e500e7035d758a81278895ace3aeb0c1a83 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 191 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 192 | null | null | null | 3 | -1.58e-16 | -2.551297324 | -6.54e-17 | -2.749163799 | -1.09e-17 | -0.976134573 | 6.21e-16 | -0.245946449 | 3.900718476 | 786.9465091 | null | COc1ccc(C[C@H](N[*])C([*])=O)cc1 |$;;;;;;;;;_R1;;_R2;;;$| | null | 23.32590893 | 21.76371018 | 6.763710176 | 12.7079541 | 10.75679963 | 3.309586031 | 1.993658487 | 1.993658487 | 1.156003826 | 1.156003826 | 0.609251913 | 0.609251913 | O-methyl-L-tyrosine | null | null | null | 73.4592604 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 20.60246186 | 193.1102787 | 1.928571429 | 2.714285714 | 3.285714286 | 0.363636364 | null | null | null | -1.35 | 14 | 178.126 | 192 | H-Tyr(Me)-OH | (2S)-2-amino-3-(4-methoxyphenyl)propanoic acid | 447129.4029 | 2.245701892 | 5.395062214 | 2.851323951 | 105.2136573 | null | 11.73306546 | 0.496768219 | 11.73306546 | 0.136726295 | 0.78343561 | 0.136726295 | -3.824274849 | -0.496768219 | 1.0246 | 55.6097 | 193.246 | null | null | null | Backbone | 1 | 3 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 14.84121349 | 14.79432463 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.08483742 | 30.99704071 | 6.853792781 | 24.02191338 | null | null | PEPTIDE | 2723935 | H | OH | - | null | null | null | null | null | 1 | null | 30.133862 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 14.01377936 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 10.04667631 | 0.0 | 5.749511833 | 0.0 | 26.29388399 | 11.16746209 | 0.0 | 24.75407128 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | Tyr(Me) | 38.33 | null | 116.9785629 | 0.0 | 11.73306546 | -0.78343561 | -1.317137188 | -1.063998528 | -8.716384637 | -5.922605991 | -3.561417076 | -3.179982665 | 1.0 | null | null | CN[C@H](C=O)Cc1ccc(OC)cc1 | [11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 960, 1893, 1894, 1895, 1896, 1897, 1898, 7074, 7075, 7077, 7084, 7085, 7088, 7092, 7095, 7096, 7098, 7099, 7105, 7106, 7112, 7113, 7118, 7122, 7123, 7124, 7130, 7131, 7135, 7136, 7143, 7157, 7158, 7159, 7161, 7184, 7186] | ['48', '0', '0', '0', '0', '0'] | 48 | [0, 0, 0, 0, 0, 6, 12, 7, 20, 3, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.709575579 | COc1ccc(C[C@H](N)C(=O)O)cc1 |
369f19d0b5ea63965c7c8d938cb2e1cfcd9e19283895384b7bb9f8600ea6687f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 192 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 193 | null | null | null | 5 | -1.54e-16 | -2.613192007 | -8.04e-17 | -2.733878437 | 3.55e-17 | -1.024817202 | 2.43e-16 | -0.246143537 | 4.067809082 | 857.7490223 | null | COc1ccc(C[C@H](N(C)[*])C([*])=O)cc1 |$;;;;;;;;;;_R1;;_R2;;;$| | null | 25.82590893 | 24.26371018 | 7.263710176 | 13.91927897 | 12.03319283 | 3.533192829 | 2.217265285 | 2.217265285 | 1.267807225 | 1.267807225 | 0.660024536 | 0.660024536 | N-methyl-O4-methyl-L-tyrosine | null | null | null | 80.02518368 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 23.30289545 | 207.1259288 | 1.733333333 | 2.466666667 | 3.0 | 0.416666667 | null | null | null | -1.35 | 15 | 190.137 | 193 | Me-Tyr(Me)-OH | (2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid | 1277170.659 | 2.325159473 | 5.511286103 | 3.364725419 | 114.5404553 | null | 12.04973212 | 0.496768219 | 12.04973212 | 0.136936033 | 0.84593561 | 0.136936033 | -4.110733182 | -0.496768219 | 1.3668 | 60.237 | 207.273 | null | null | null | Backbone | 0 | 3 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 3 | 0 | 8 | 0 | 0 | 0 | 82 | null | null | null | null | 9.531400138 | 13.38248255 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 12.08483742 | 37.97286761 | 10.96606845 | 24.02191338 | null | null | PEPTIDE | 7010618 | H | OH | - | null | null | null | null | null | 1 | null | 32.83429559 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.39081737 | 20.98960626 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 4.736862954 | 0.0 | 5.749511833 | 0.0 | 38.16962062 | 11.16746209 | 0.0 | 28.86634695 | 24.16967483 | 0.0 | 0.0 | 0 | null | null | Me_Tyr(Me) | 29.54 | null | 133.383823 | 0.0 | 11.20379651 | 0.0 | -1.444914966 | -1.128861568 | -9.362111678 | -6.303855991 | -7.695750819 | -3.235457872 | 1.0 | null | null | COc1ccc(C[C@@H](C=O)N(C)C)cc1 | [964] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.682852769 | CN[C@@H](Cc1ccc(OC)cc1)C(=O)O |
d6e7c3ac51f39ced9ac78894fe2dbcf96f5b77f2023f3f0abee508147d663d24 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 193 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 194 | null | null | null | 4 | -3.27e-16 | -2.572401394 | -5.26e-17 | -2.745713074 | -4.28e-17 | -0.989401449 | 1.2e-15 | -0.245949366 | 4.190501183 | 809.5877691 | null | CO[C@H](c1ccc(O)cc1)[C@@H](N[*])C([*])=O |$;;;;;;;;;;;;_R1;;_R2;$| | null | 24.03301572 | 22.17195847 | 7.171958467 | 13.26861428 | 10.86917206 | 3.513710176 | 2.197782632 | 2.197782632 | 1.354740482 | 1.354740482 | 0.752275347 | 0.752275347 | (betaR)-beta-methoxy-D-tyrosine | null | null | null | 73.16635353 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 20.66290297 | 209.1051933 | 1.866666667 | 2.666666667 | 3.2 | 0.363636364 | null | null | null | -1.39 | 15 | 194.125 | 194 | H-D-Tyr(bR-OMe)-OH | (2R,3R)-2-amino-3-(4-hydroxyphenyl)-3-methoxypropanoic acid | 763146.2114 | 2.643946011 | 5.481012772 | 2.776800825 | 110.0945613 | null | 11.98814988 | 0.507966618 | 11.98814988 | 0.293092071 | 0.865981907 | 0.293092071 | -4.027313043 | -0.507966618 | 0.8666 | 56.7685 | 209.245 | null | null | null | Backbone | 2 | 4 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 4 | 0 | 8 | 0 | 0 | 0 | 82 | null | null | null | null | 19.95002168 | 20.87434266 | 0.0 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.08483742 | 24.62411581 | 11.15022813 | 18.35471947 | null | null | PEPTIDE | 90821363 | H | OH | - | null | null | null | null | null | 1 | null | 33.87191164 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 12.0979105 | 14.01377936 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 5.749511833 | 0.0 | 32.83389184 | 9.531400138 | 0.0 | 29.46333075 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | dTyr(bR-OMe) | 58.56 | null | 117.5170222 | 0.0 | 11.98814988 | 3.108342349 | -1.424513889 | -0.961745126 | -8.932354615 | -6.26513776 | -3.675533707 | -3.687562713 | 1.0 | null | null | CN[C@@H](C=O)[C@H](OC)c1ccc(O)cc1 | [959] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.706279159 | CO[C@H](c1ccc(O)cc1)[C@@H](N)C(=O)O |
c1b366e8e139632be5a8c43e91b8d8c3a9977c34c951ceac035e40d9c2445e32 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 194 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 195 | null | null | null | 6 | -6.31e-17 | -2.481451901 | -1.16e-16 | -2.572819389 | 5.12e-16 | -0.981220988 | 10.18013294 | -0.243166715 | 3.805485326 | 670.3570167 | null | [*]O[C@@H](Cc1ccc(O)cc1)C([*])=O |$_R1;;;;;;;;;;;;_R2;$| | null | 19.95566545 | 18.22474487 | 6.224744871 | 11.11391374 | 8.974744871 | 3.066496581 | 1.862372436 | 1.862372436 | 1.035352885 | 1.035352885 | 0.548926442 | 0.548926442 | N.D | null | null | null | 61.23574571 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 16.50954378 | 180.0786442 | 2.0 | 2.769230769 | 3.307692308 | 0.3 | null | null | null | -1.35 | 13 | 168.107 | 195 | N.D | (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid | 94749.02078 | 2.362451224 | 4.620925695 | 2.874440657 | 93.90678892 | null | 11.47222868 | 0.507966645 | 11.47222868 | 0.29309207 | 0.834194106 | 0.29309207 | -3.702313043 | -0.507966645 | 1.1486 | 48.6718 | 180.203 | null | null | null | Backbone | 1 | 3 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 14.64020833 | 19.46250058 | 0.0 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.08483742 | 17.64828891 | 16.15239447 | 10.96606845 | null | null | PEPTIDE | 9920545 | H | OH | - | null | null | null | null | null | 1 | null | 29.71855245 | 6.262212162 | 1.431199657 | 0.0 | 0.0 | 12.45294293 | 7.037952459 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 0.0 | 0.0 | 5.749511833 | 0.0 | 25.9201905 | 15.90432504 | 0.0 | 20.64179561 | 24.16967483 | 0.0 | 0.0 | 0 | null | null | (N->O)Tyr | 46.53 | null | 93.0113415 | 0.0 | 11.47222868 | 3.959192334 | -1.177638889 | -0.834194106 | -4.187397959 | -9.362589693 | 0.0 | -3.464275203 | 1.0 | null | null | CO[C@H](C=O)Cc1ccc(O)cc1 | [2457] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.706807343 | O=C(O)[C@@H](O)Cc1ccc(O)cc1 |
2fd2d2ee463ef55b233bdf75d303a4ac2471179a3288e6646a200b83846f807b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 196 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 197 | null | null | null | 5 | -0.10171822 | -2.578297465 | -0.101540919 | -2.67385222 | -3.33e-16 | -1.063458481 | -4.05e-16 | -0.246358549 | 3.975773413 | 493.5975235 | null | C[C@H]1CCN([*])[C@@H]1C([*])=O |$;;;;;_R1;;;_R2;$| | null | 18.15470054 | 17.35546189 | 4.355461886 | 9.309401077 | 8.624944538 | 2.124944538 | 1.397882466 | 1.397882466 | 0.849789878 | 0.849789878 | 0.43538393 | 0.43538393 | 3beta-methyl-L-proline | null | null | null | 49.77147565 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 127.099714 | 2.222222222 | 3.111111111 | 3.666666667 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 197 | N.D | (2S,3S)-3-methylpyrrolidine-2-carboxylic acid | 15027.43691 | 1.07385794 | 2.479660165 | 1.129932955 | 74.10904483 | null | 11.546875 | 0.301614721 | 11.546875 | 0.136879507 | 0.609421296 | 0.136879507 | -3.82962963 | -0.301614721 | 0.5255 | 36.263 | 127.187 | null | null | null | Backbone | 0 | 2 | null | P | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 3 | 0 | 1 | 1 | 52 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 6.851892117 | 25.73956917 | 15.07834412 | 7.388651025 | null | null | PEPTIDE | 2724879 | H | OH | - | null | null | null | null | null | 1 | null | 22.61439841 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 19.24270949 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 30.65270095 | 4.794537184 | 5.893957685 | 31.04467825 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono2 | 20.31 | null | 96.84342593 | 0.0 | 10.9374537 | 0.0 | 0.0 | -3.82962963 | -3.795138889 | -5.946319444 | -11.043125 | 0.0 | 1.0 | null | null | C[C@H]1CCN(C)[C@@H]1C=O | [951] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.47867352 | C[C@H]1CCN[C@@H]1C(=O)O |
d4d7e06a5913124ac6a0c2c619eff1b0bcbbde1bb0b53a1426048b1e4f860a64 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 197 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 198 | null | null | null | 7 | -0.109084724 | -2.798868687 | -0.10195102 | -2.836733826 | -3.2e-16 | -1.132316239 | -7.88e-16 | -0.244322203 | 4.205507773 | 841.4057068 | null | CN([*])[C@@H](CCN1CCCCC1)C([*])=O |$;;_R1;;;;;;;;;;;_R2;$| | null | 29.73205081 | 28.80267548 | 6.802675481 | 15.17542648 | 14.29576493 | 3.295764932 | 1.95689946 | 1.95689946 | 1.066798375 | 1.066798375 | 0.518720961 | 0.518720961 | N.D | null | null | null | 81.01385655 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.15668824 | 198.1732133 | 1.714285714 | 2.428571429 | 3.0 | 0.909090909 | null | null | null | -0.41 | 14 | 176.134 | 198 | N.D | (2S)-2-(methylamino)-4-piperidin-1-ylbutanoic acid | 4184149.766 | 1.70064999 | 6.144687912 | 3.761114688 | 117.9733815 | null | 12.17378724 | 0.303263805 | 12.17378724 | 0.136645002 | 1.113319161 | 0.136645002 | -4.751440854 | -0.303263805 | 0.9915 | 58.447 | 198.31 | null | null | null | Backbone | 0 | 3 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 7 | 0 | 1 | 1 | 82 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 6.372924901 | 46.06414787 | 33.91203081 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 34.95122542 | 6.262212162 | 0.0 | 9.799819462 | 0.0 | 31.50959207 | 33.44223285 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 55.52215695 | 4.794537184 | 0.0 | 55.64838784 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono3 | 23.55 | null | 171.3406873 | 0.0 | 9.919405746 | 0.0 | 0.0 | 0.0 | -4.629907171 | -19.85682889 | -21.60669029 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CCN1CCCCC1 | [44] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.615547937 | CN[C@@H](CCN1CCCCC1)C(=O)O |
42a1e8910e6fa0e4873a45ccbbf810c75d8053397477295c2af928d44a78ee20 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 198 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 199 | null | null | null | 9 | -1.84e-16 | -2.756691442 | -4.52e-16 | -2.797040783 | -1.48e-16 | -1.115685046 | -4.37e-16 | -0.244322203 | 4.073293776 | 844.4822461 | null | CN([*])[C@@H](CC(=O)N1CCCCC1)C([*])=O |$;;_R1;;;;;;;;;;;;_R2;$| | null | 28.80940108 | 27.21092377 | 7.210923772 | 14.83611008 | 13.49988908 | 3.499889077 | 2.150248626 | 2.150248626 | 1.209116504 | 1.209116504 | 0.612701799 | 0.612701799 | N.D | null | null | null | 80.4241766 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 27.41517112 | 212.1524779 | 1.733333333 | 2.4 | 2.933333333 | 0.818181818 | null | null | null | -0.9 | 15 | 192.133 | 199 | N.D | (2S)-2-(methylamino)-4-oxo-4-piperidin-1-ylbutanoic acid | 3123174.751 | 2.080908317 | 5.854433625 | 3.62537005 | 119.3249626 | null | 13.21271117 | 0.342641638 | 13.21271117 | 0.224094702 | 1.106374717 | 0.224094702 | -4.661163076 | -0.342641638 | 0.5181 | 58.587 | 212.293 | null | null | null | Backbone | 0 | 4 | null | N | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 6 | 0 | 1 | 1 | 86 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 5.907179729 | 0.0 | 0.0 | 9.694446915 | 0.0 | 0.0 | 0.0 | 0.0 | 33.0704285 | 44.04029828 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 37.00424549 | 12.16939189 | 0.0 | 9.799819462 | 0.0 | 31.50959207 | 26.94537317 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 54.93247699 | 9.589074368 | 0.0 | 52.90687073 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono4 | 40.62 | null | 153.2858465 | 0.0 | 23.02524191 | 0.0 | 0.0 | -2.828842593 | -4.566828467 | -19.61939833 | -16.71268566 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CC(=O)N1CCCCC1 | [45] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.637809274 | CN[C@@H](CC(=O)N1CCCCC1)C(=O)O |
cacaaf4c3617f8eff98eff16662cb16067e5ddcf50c367405977019f1867f62a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 199 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 200 | null | null | null | 9 | -1.76e-16 | -2.689724379 | -2.03e-16 | -2.8250267 | -5.89e-17 | -1.033839824 | 5.31e-16 | -0.244322203 | 3.964988199 | 777.268589 | null | CN([*])[C@@H](CC(=O)N1CCOCC1)C([*])=O |$;;_R1;;;;;;;;;;;;_R2;$| | null | 27.01650786 | 25.11917206 | 7.119172062 | 14.04321686 | 12.40813737 | 3.408137367 | 2.081434844 | 2.081434844 | 1.165662271 | 1.165662271 | 0.576192858 | 0.576192858 | N.D | null | null | null | 74.42337238 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 24.67365401 | 214.1317424 | 1.866666667 | 2.533333333 | 3.066666667 | 0.8 | null | null | null | -0.94 | 15 | 196.121 | 200 | N.D | (2S)-2-(methylamino)-4-morpholin-4-yl-4-oxobutanoic acid | 1353120.987 | 2.333160625 | 5.82374433 | 3.601941849 | 115.2636247 | null | 13.06857851 | 0.377774214 | 13.06857851 | 0.224255475 | 1.006999717 | 0.224255475 | -4.570601852 | -0.377774214 | -0.6356 | 55.555 | 214.265 | null | null | null | Backbone | 0 | 5 | null | N | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 5 | 0 | 6 | 0 | 1 | 1 | 86 | null | null | null | null | 14.43130987 | 7.632970719 | 0.0 | 5.907179729 | 0.0 | 0.0 | 9.694446915 | 0.0 | 0.0 | 0.0 | 0.0 | 13.9516538 | 30.33271272 | 31.47268996 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 38.99959133 | 12.16939189 | 0.0 | 9.799819462 | 0.0 | 12.39081737 | 40.06334366 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 68.05044748 | 14.32593732 | 0.0 | 31.04657891 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono5 | 49.85 | null | 140.2070905 | 0.0 | 22.95162431 | 0.0 | 0.0 | -2.733657407 | -4.495559335 | -7.187729356 | -23.90843537 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CC(=O)N1CCOCC1 | [47] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.584345209 | CN[C@@H](CC(=O)N1CCOCC1)C(=O)O |
cb52a9621e863fdd9abce10f843b6ef392ace70897af6b48c243303d9726e284 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 200 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 201 | null | null | null | 6 | -0.14079279 | -2.63864805 | -0.10279892 | -2.696750711 | -1.43e-16 | -1.071381465 | -2.57e-16 | -0.244322203 | 6.209899721 | 391.8649976 | null | CN([*])CCCC([*])=O |$;;_R1;;;;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.809401077 | 8.124944538 | 1.624944538 | 0.799275668 | 0.799275668 | 0.281236135 | 0.281236135 | 0.109368067 | 0.109368067 | N.D | null | null | null | 44.35648518 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 115.099714 | 2.0 | 2.75 | 3.25 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 201 | N.D | 4-(methylamino)butanoic acid | 6594.551351 | 0.870384194 | 4.780829563 | 5.63 | 68.74993387 | null | 10.86601332 | 0.309386589 | 10.86601332 | 0.119539109 | 0.797847222 | 0.119539109 | -3.926875 | -0.309386589 | 0.5271 | 33.852 | 115.176 | null | null | null | Backbone | 0 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.82143839 | 22.82202758 | 0.0 | null | null | PEPTIDE | 70703 | H | OH | - | null | null | null | null | null | 0 | null | 22.61439841 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.7458498 | 20.44851348 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.61063538 | 4.794537184 | 0.0 | 30.56571103 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono6 | 20.31 | null | 92.86634023 | 0.0 | 10.0681661 | 0.0 | 0.0 | 0.0 | 0.0 | -9.819644747 | -11.19819492 | 0.0 | 1.0 | null | null | CN(C)CCCC=O | [119, 120, 121, 125, 126, 133, 134, 140, 141, 142, 236, 259, 260, 261, 262, 272, 273, 283, 284, 285, 286, 287, 288, 375, 376, 377, 383, 384, 385, 394, 395, 396, 403, 413, 414, 415, 479, 488, 498, 532, 533, 542, 543, 642, 645, 646, 650, 651, 660, 677, 678, 680, 681, 743, 750, 760, 788, 789, 1908, 1909, 1922, 1932, 1935,... | ['130', '0', '0', '0', '0', '0'] | 130 | [0, 0, 0, 0, 1, 13, 23, 10, 21, 6, 46, 10, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.393186944 | CNCCCC(=O)O |
8f3275857cf79adfc4fd6890a053bb45a574a71c48986e8c5f7c29f66e337252 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 201 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 202 | null | null | null | 6 | -0.196986159 | -2.611016312 | -0.102800707 | -2.746218705 | -0.000608849 | -1.057320887 | -1.31e-15 | -0.246808103 | 6.009551713 | 331.3057236 | null | C[C@@H](CC([*])=O)N[*] |$;;;;_R2;;;_R1$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.687472269 | 0.687472269 | 0.281236135 | 0.281236135 | 0.076288141 | 0.076288141 | L-3-aminobutyric acid | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.714285714 | 3.571428571 | 4.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 202 | H-bAla(3S-Me)-OH | (3S)-3-aminobutanoic acid | 2273.18507 | 0.75988141 | 3.807619893 | 3.460665815 | 59.4231359 | null | 10.81821287 | 0.31684779 | 10.81821287 | 0.12214814 | 0.778333333 | 0.12214814 | -3.718171296 | -0.31684779 | 0.1833 | 29.2027 | 101.149 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 24.72764438 | 0.0 | null | null | PEPTIDE | 2761506 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 26.93240258 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Bal(3-Me) | 29.1 | null | 77.15829176 | 0.0 | 10.81821287 | -0.778333333 | 0.0 | 0.0 | -3.718171296 | -5.760069444 | -7.053263889 | 0.0 | 1.0 | null | null | CN[C@@H](C)CC=O | [607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 717, 718, 719, 720, 721, 722, 723, 724, 725, 726, 727, 728, 729, 730, 731, 732, 733, 734, 735, 736, 737, 738, 739, 740, 741, 742, 743, 744, 745, 746, 747, 748, 749, 750, 751, 752, 753, 754, 755, 756, 757, 758, 759, 760, 761, 762, 763, 764, 765,... | ['119', '0', '0', '0', '0', '0'] | 119 | [0, 0, 0, 0, 0, 3, 5, 10, 8, 10, 41, 42, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.513799937 | C[C@H](N)CC(=O)O |
d89e5e7a993d8181e41e225ce8311653cf51e0a53b23e976f684527d20e37e6b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 202 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 203 | null | null | null | 5 | -2.86e-17 | -2.545133872 | 5.97e-17 | -2.764083627 | 0.00738994 | -0.982326433 | 11.25424497 | -0.244011321 | 6.009551713 | 340.6045839 | null | [*]N[C@@H](CC([*])=O)C(F)(F)F |$_R1;;;;;_R2;;;;;$| | null | 15.15470054 | 12.4893553 | 4.489355305 | 7.598076211 | 5.915498046 | 1.96828445 | 1.185231338 | 1.185231338 | 0.54974595 | 0.54974595 | 0.210543049 | 0.210543049 | (3R)-3-(trifluoromethyl)-beta-alanine | null | null | null | 37.1149683 | 17.96578233 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 11.00715197 | 155.0557985 | 2.2 | 2.8 | 3.1 | 0.8 | null | null | null | -0.58 | 10 | 147.055 | 203 | H-bAla(3R-CF3)-OH | (3S)-3-amino-4,4,4-trifluorobutanoic acid | 2273.18507 | 2.47701582 | 3.554575099 | 2.816686573 | 67.70483061 | null | 12.66631944 | 0.40375806 | 12.66631944 | 0.40375806 | 1.340833333 | 0.308867466 | -5.871666667 | -0.308867466 | 0.7257 | 29.5837 | 155.119 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 5 | 0 | 4 | 0 | 0 | 0 | 60 | null | null | null | null | 10.10435054 | 15.06270527 | 0.0 | 0.0 | 0.0 | 6.176298517 | 0.0 | 0.0 | 13.17124514 | 0.0 | 0.0 | 6.9758269 | 13.22671768 | 1.370758556 | null | null | PEPTIDE | 1549686 | H | OH | - | null | null | null | null | null | 0 | null | 28.9729343 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.56711589 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 13.17124514 | 0.0 | 0.0 | 25.43223005 | 4.794537184 | 0.0 | 15.96823479 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Bal(d3-CF3) | 29.1 | null | 91.50329176 | 0.0 | 10.56821287 | -1.340833333 | 0.0 | 0.0 | -4.718171296 | -12.55423611 | -3.791597222 | 0.0 | 1.0 | null | null | CN[C@@H](CC=O)C(F)(F)F | [622, 623, 624, 625, 7812, 7813, 7814, 7815] | ['8', '0', '0', '0', '0', '0'] | 8 | [0, 0, 0, 0, 0, 0, 2, 1, 1, 0, 3, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.608384442 | N[C@@H](CC(=O)O)C(F)(F)F |
703aea2259df191d4b7f3cda4dcd70aac6d27ea09a08111ef9b292df5a36a879 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 203 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 204 | null | null | null | 4 | -1.57e-16 | -2.55280459 | -1.09e-16 | -2.749212576 | -1.23e-16 | -0.976110841 | 1.88e-15 | -0.244186625 | 4.235524427 | 1122.103826 | null | C=C(CCC([*])=O)c1ccc(C[C@H](N[*])C([*])=O)cc1 |$;;;;;_R3;;;;;;;;;_R1;;_R2;;;$| | null | 29.85085296 | 27.76371018 | 8.763710176 | 16.24957044 | 13.80267548 | 4.355461886 | 2.664534342 | 2.664534342 | 1.565410717 | 1.565410717 | 0.845205359 | 0.845205359 | N.D | null | null | null | 97.34745306 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 245.1415788 | 1.777777778 | 2.555555556 | 3.111111111 | 0.333333333 | null | null | null | -1.74 | 18 | 226.17 | 204 | N.D | 4-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pent-4-enoic acid | 14467308.46 | 3.045544801 | 7.559876531 | 4.26015088 | 134.6516816 | null | 11.94973125 | 0.310518303 | 11.94973125 | 0.136726295 | 0.875562062 | 0.136726295 | -3.997345659 | -0.310518303 | 2.0083 | 73.3897 | 245.322 | null | null | null | Backbone | 1 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 9 | 0 | 0 | 0 | 96 | null | null | null | null | 14.89888772 | 16.67778352 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.70071379 | 36.42168422 | 18.70975191 | 15.61320236 | null | null | PEPTIDE | 122466734 | H | OH | OH | null | null | null | null | null | 1 | null | 35.67457046 | 18.09752885 | 0.0 | 5.309813353 | 0.0 | 25.13666717 | 6.9758269 | 41.82761678 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 25.51814369 | 15.96199927 | 0.0 | 48.5464068 | 30.70071379 | 1.411842078 | 5.57310453 | 0 | null | null | Mono9 | 46.17 | null | 146.9390895 | 0.0 | 23.37892427 | -0.875562062 | -4.337145731 | 0.0 | -9.915305788 | -15.95171568 | -5.321617866 | 0.0 | 1.0 | null | null | C=C(CCC=O)c1ccc(C[C@@H](C=O)NC)cc1 | [795, 798, 804, 810, 815, 819, 829, 834, 845, 852, 853, 863] | ['12', '0', '0', '0', '0', '0'] | 12 | [0, 0, 0, 0, 0, 0, 1, 2, 1, 3, 3, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.712575982 | C=C(CCC(=O)O)c1ccc(C[C@H](N)C(=O)O)cc1 |
d94df68afa57edf97503c53e648e5e7b23157a2fbcc5f14cc6a8e0089edcba23 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 204 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 205 | null | null | null | 6 | -2.7e-16 | -2.553706287 | -1.31e-16 | -2.749248648 | -7.55e-17 | -0.976108951 | 1.11e-15 | -0.244186721 | 4.372045003 | 1151.353826 | null | C=C(CCC([*])=O)c1cccc(C[C@H](N[*])C([*])=O)c1 |$;;;;;_R3;;;;;;;;;;_R1;;_R2;;$| | null | 29.85085296 | 27.76371018 | 8.763710176 | 16.24957044 | 13.80267548 | 4.355461886 | 2.664534342 | 2.664534342 | 1.565410717 | 1.565410717 | 0.876455359 | 0.876455359 | N.D | null | null | null | 97.34745306 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 245.1415788 | 1.888888889 | 2.777777778 | 3.444444444 | 0.333333333 | null | null | null | -1.74 | 18 | 226.17 | 205 | N.D | 4-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]pent-4-enoic acid | 14429857.42 | 3.045544801 | 7.559876531 | 4.26015088 | 134.6516816 | null | 12.02489864 | 0.310518301 | 12.02489864 | 0.136726298 | 0.902849333 | 0.136726298 | -4.059020639 | -0.310518301 | 2.0083 | 73.3897 | 245.322 | null | null | null | Backbone | 1 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 9 | 0 | 0 | 0 | 96 | null | null | null | null | 14.89888772 | 16.67778352 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.70071379 | 36.42168422 | 18.70975191 | 15.61320236 | null | null | PEPTIDE | 122466733 | H | OH | OH | null | null | null | null | null | 1 | null | 35.67457046 | 18.09752885 | 0.0 | 5.309813353 | 0.0 | 25.13666717 | 6.9758269 | 41.82761678 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 25.51814369 | 15.96199927 | 0.0 | 48.5464068 | 30.70071379 | 1.411842078 | 5.57310453 | 0 | null | null | Mono10 | 46.17 | null | 147.3538986 | 0.0 | 23.51099641 | -0.902849333 | -4.598993804 | 0.0 | -9.794339976 | -16.23532962 | -5.416715617 | 0.0 | 1.0 | null | null | C=C(CCC=O)c1cccc(C[C@@H](C=O)NC)c1 | [796, 799, 811, 816, 820, 831, 835, 847, 849, 854, 855, 864] | ['12', '0', '0', '0', '0', '0'] | 12 | [0, 0, 0, 0, 0, 0, 2, 0, 2, 5, 1, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.712575982 | C=C(CCC(=O)O)c1cccc(C[C@H](N)C(=O)O)c1 |
abf7da183e47baf0a301d90256868bd57d950d45ef82e9854cb214a886de1d8b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 206 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 207 | null | null | null | 7 | -0.012148159 | -2.599008452 | -8.24e-17 | -2.749431835 | -2.65e-16 | -1.062699237 | -1.52e-16 | -0.244209128 | 4.298695857 | 1173.08378 | null | [*]N[C@@H](Cc1cccc(CCCCC([*])=O)c1)C([*])=O |$_R1;;;;;;;;;;;;;;_R3;;;;_R2;$| | null | 31.69615242 | 29.76371018 | 8.763710176 | 16.92820323 | 14.80267548 | 4.355461886 | 2.539534342 | 2.539534342 | 1.440410717 | 1.440410717 | 0.813955359 | 0.813955359 | N.D | null | null | null | 97.98915937 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 28.8270132 | 247.1572289 | 1.611111111 | 2.444444444 | 3.166666667 | 0.466666667 | null | null | null | -1.48 | 18 | 226.17 | 207 | N.D | 5-[3-[(2S)-2-amino-2-carboxyethyl]phenyl]pentanoic acid | 28295947.15 | 2.826622538 | 8.587471782 | 5.23339153 | 138.1512257 | null | 12.04115193 | 0.310518302 | 12.04115193 | 0.136726296 | 0.951335334 | 0.136726296 | -4.296407037 | -0.310518302 | 1.9277 | 72.6767 | 247.338 | null | null | null | Backbone | 1 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 10 | 0 | 0 | 0 | 98 | null | null | null | null | 14.89888772 | 16.67778352 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 24.16967483 | 43.59442949 | 24.19278613 | 12.87168525 | null | null | PEPTIDE | 122466736 | H | OH | OH | null | null | null | null | null | 1 | null | 38.41608757 | 12.52442432 | 0.0 | 5.309813353 | 0.0 | 37.88251697 | 6.9758269 | 35.29657781 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 25.51814369 | 22.33492417 | 0.0 | 57.66084881 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | Mono12 | 46.17 | null | 163.8086884 | 0.0 | 23.44591099 | -0.951335334 | -3.439733508 | 0.0 | -10.45174248 | -25.55932221 | -3.769132572 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1cccc(CCCCC=O)c1 | [801, 803, 805, 808, 809, 814, 818, 822, 824, 825, 827, 828, 832, 837, 839, 841, 842, 850, 851, 858, 859, 861, 862, 865, 866, 868] | ['26', '0', '0', '0', '0', '0'] | 26 | [0, 0, 0, 0, 0, 0, 3, 2, 3, 5, 7, 6, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.535515444 | N[C@@H](Cc1cccc(CCCCC(=O)O)c1)C(=O)O |
f46b2ee4cf87f52cc9693c2df9dc96055cd88fe93e637ffc343c1d16e6ee012f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 207 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 208 | null | null | null | 7 | -2.89e-16 | -2.71539762 | -5.75e-16 | -2.902595442 | -2.83e-16 | -1.099074329 | -4.55e-16 | -0.247640742 | 4.91509538 | 1176.339595 | null | C[C@H](N[*])[C@@H](C(=O)NC(C)(C)C)N1CCC[C@H]1C([*])=O |$;;;_R1;;;;;;;;;;;;;;;_R2;$| | null | 37.88675135 | 36.15813737 | 9.158137367 | 19.52948576 | 17.86792307 | 4.473495875 | 3.08426562 | 3.08426562 | 1.7004284 | 1.7004284 | 1.054773916 | 1.054773916 | N.D | null | null | null | 104.9076358 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 37.09264806 | 269.2103271 | 1.789473684 | 2.578947368 | 3.157894737 | 0.857142857 | null | null | null | -0.94 | 19 | 242.173 | 208 | N.D | (2S)-1-[(2S,3S)-3-amino-1-(tert-butylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid | 285665542.5 | 2.588769748 | 6.479198508 | 4.28204294 | 153.7105864 | null | 14.31176209 | 0.350090282 | 14.31176209 | 0.238884906 | 1.428404667 | 0.238884906 | -5.469930556 | -0.350090282 | 0.5409 | 75.9974 | 269.389 | null | null | null | Backbone | 2 | 5 | null | P | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 2 | 5 | 0 | 7 | 0 | 1 | 1 | 110 | null | null | null | null | 15.41416389 | 15.06270527 | 1.411842078 | 5.907179729 | 0.0 | 0.0 | 9.694446915 | 0.0 | 0.0 | 0.0 | 0.0 | 53.62610486 | 41.71350596 | 8.759409581 | null | null | PEPTIDE | 138461685 | H | OH | - | null | null | null | null | null | 1 | null | 46.68172243 | 12.16939189 | 0.0 | 15.51953644 | 0.0 | 63.74602093 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 54.13459086 | 9.589074368 | 0.0 | 74.42238218 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Mono13 | 61.44 | null | 214.2060274 | 0.0 | 25.47554445 | -3.119452003 | -4.9176494 | -3.376157407 | -15.43700739 | -11.80058236 | -27.69738993 | 0.0 | 1.0 | null | null | CN[C@@H](C)[C@@H](C(=O)NC(C)(C)C)N1CCC[C@H]1C=O | [927, 1823, 1828, 1829, 1830, 1831, 1836, 1837, 1838, 1839] | ['10', '0', '0', '0', '0', '0'] | 10 | [0, 1, 1, 1, 2, 0, 0, 2, 1, 2, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.715271198 | C[C@H](N)[C@@H](C(=O)NC(C)(C)C)N1CCC[C@H]1C(=O)O |
e0f669485b25f9074b780301ade8579d3d48b21e26933d2d7a1081ac37f0f1ad | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 208 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 209 | null | null | null | 6 | -6.87e-17 | -2.6905385 | -5.39e-17 | -2.699589429 | 2.12e-16 | -1.131021257 | -1.38e-17 | -0.249035415 | 4.191695765 | 810.4184723 | null | CC[C@@H](C)[C@H](N[*])c1nc(C([*])=O)cs1 |$;;;;;;_R1;;;;;_R2;;;$| | null | 24.30096491 | 22.71092377 | 7.527420353 | 12.97508631 | 11.20401322 | 4.073296208 | 2.032159176 | 2.827105797 | 1.230586509 | 2.003983171 | 0.658663681 | 1.320633901 | N.D | null | null | null | 66.59407781 | 4.794537184 | 0.0 | 11.33678588 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 21.97322042 | 212.0983341 | 2.214285714 | 3.142857143 | 3.714285714 | 0.6 | null | null | null | -0.74 | 14 | 196.19 | 209 | N.D | 2-[(1S,2R)-1-amino-2-methylbutyl]-4H-1,3-thiazole-4-carboxylic acid | 696650.4503 | 2.327961646 | 5.217778855 | 2.392119063 | 111.0949781 | null | 11.31195755 | 0.310788727 | 11.31195755 | 0.16879531 | 0.040984033 | 0.16879531 | -4.193414588 | -0.310788727 | 2.2622 | 58.7572 | 212.318 | null | null | null | Backbone | 1 | 3 | null | X | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 1 | 4 | 0 | 8 | 0 | 0 | 0 | 78 | null | null | null | null | 5.309813353 | 13.48415233 | 6.262212162 | 0.0 | 0.0 | 0.0 | 4.794537184 | 4.983978521 | 0.0 | 11.33678588 | 20.07670914 | 12.86978459 | 21.80521708 | 8.759409581 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 26.7677576 | 17.59899804 | 0.0 | 10.29379187 | 5.893957685 | 26.0946016 | 6.9758269 | 16.0576661 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.33678588 | 18.22201758 | 0.0 | 5.893957685 | 62.15206882 | 5.35611441 | 1.411842078 | 0.0 | 0 | null | null | Mono14 | 41.99 | null | 122.4658825 | -0.040984033 | 14.67758728 | -2.795599962 | -0.964904101 | -4.193414588 | -3.879398148 | -5.699202845 | -11.56996607 | 0.0 | 1.0 | null | null | CC[C@@H](C)[C@H](NC)c1nc(C=O)cs1 | [929, 930, 931, 982, 984, 986, 988, 989, 990, 991, 992, 993, 994, 995, 996, 997, 998] | ['17', '0', '0', '0', '0', '0'] | 17 | [0, 0, 0, 0, 0, 0, 1, 2, 5, 7, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.761200636 | CC[C@@H](C)[C@H](N)c1nc(C(=O)O)cs1 |
f2824685719efcb712c2bc78ca0d3270be2af070f33910f35e4b8ed77eee1db0 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 209 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 210 | null | null | null | 9 | -4.57e-16 | -2.704447242 | -5.68e-16 | -2.814538923 | -1.77e-16 | -1.070036331 | -9.35e-18 | -0.246962208 | 8.688810736 | 1001.48142 | null | C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C([*])=O)N(C)[*] |$;;;;;;;;;;;;;_R2;;;;_R1$| | null | 33.09385813 | 31.17195847 | 8.171958467 | 17.0026123 | 15.23731697 | 3.737316974 | 2.254722763 | 2.254722763 | 1.207179511 | 1.207179511 | 0.654520892 | 0.654520892 | N.D | null | null | null | 88.10769391 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 31.52744679 | 241.1677936 | 1.705882353 | 2.529411765 | 3.058823529 | 0.692307692 | null | null | null | -1.16 | 17 | 218.147 | 210 | N.D | (E,2S,3R,4R)-4-methyl-2-(methylamino)-3-(1-oxoethoxy)oct-6-enoic acid | 19485641.17 | 2.43624367 | 8.008372844 | 5.633373146 | 135.939698 | null | 12.55208538 | 0.46011602 | 12.55208538 | 0.302481332 | 1.341330192 | 0.302481332 | -5.260726096 | -0.46011602 | 1.6495 | 67.688 | 241.331 | null | null | null | Backbone | 0 | 4 | null | T | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 4 | 0 | 12 | 0 | 0 | 0 | 98 | null | null | null | null | 9.531400138 | 19.73088121 | 0.0 | 0.0 | 0.0 | 5.969305288 | 9.694446915 | 0.0 | 0.0 | 0.0 | 18.95603561 | 33.0704285 | 31.52554613 | 5.483034225 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 45.85338411 | 12.23151745 | 0.0 | 4.899909731 | 5.893957685 | 39.02651175 | 13.9516538 | 12.10414349 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 43.18099148 | 14.32593732 | 5.893957685 | 58.45604805 | 12.10414349 | 0.0 | 0.0 | 0 | null | null | Mono15 | 46.61 | null | 180.2056255 | 0.0 | 23.61003161 | 0.0 | 0.0 | -7.90188685 | -9.370800737 | -12.90015405 | -21.22614883 | 0.0 | 1.0 | null | null | C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C=O)N(C)C | [939] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.386119388 | C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H](NC)C(=O)O |
7daaa5ecfb85bdeb5e64a98a079c725504018092e78144e7da3b77c8fce01f30 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 210 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 211 | null | null | null | 8 | -0.083015727 | -2.582589156 | 0.0 | -2.678477426 | -1.86e-17 | -1.028118294 | 1.7e-16 | -0.243174444 | 6.182000402 | 405.7431966 | null | [*]O[C@H](CC(O)CCl)C([*])=O |$_R1;;;;;;;;;_R2;$| | null | 17.49156383 | 15.60270934 | 5.35863829 | 8.961142626 | 7.413727108 | 2.38344329 | 1.081863554 | 1.27084579 | 0.507643245 | 0.679286038 | 0.198601519 | 0.245847078 | N.D | null | null | null | 37.6652323 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 26.73972511 | 166.0396719 | 2.4 | 3.2 | 3.6 | 0.833333333 | null | null | null | -0.12 | 10 | 155.516 | 211 | N.D | (2R)-5-chloropentane-1,2,4-triol | 8472.669734 | 1.971288172 | 5.648739039 | 3.82110705 | 80.47787467 | null | 11.17814201 | 0.391772036 | 11.17814201 | 0.210506672 | 2.223873457 | 0.210506672 | -3.930324074 | -0.391772036 | 0.1901 | 38.2048 | 166.604 | null | null | null | Backbone | 1 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 7 | 0 | 0 | 0 | 60 | null | null | null | null | 14.64020833 | 13.71298875 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 11.60093989 | 0.0 | 0.0 | 24.72601831 | 12.93381081 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 28.34779389 | 17.86315205 | 1.431199657 | 0.0 | 0.0 | 18.53296096 | 12.87005918 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 11.60093989 | 37.83231525 | 9.531400138 | 0.0 | 20.08051046 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono16 | 46.53 | null | 81.90533856 | 5.115806406 | 11.17814201 | 3.593371599 | 0.0 | -3.460216837 | 0.0 | -13.78459877 | 0.0 | -3.520065193 | 1.0 | null | null | CO[C@@H](C=O)CC(O)CCl | [944, 945] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.468686128 | O=C(O)[C@H](O)CC(O)CCl |
4711c325ee3dd1a7a1ebaaeff332910c2b29ec7212387e351574133c1e134eb3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 211 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 212 | null | null | null | 2 | -1.46e-17 | -2.530416445 | 7.71e-17 | -2.629135355 | 0.172292323 | -1.036087824 | 10.44866868 | -0.246779563 | 3.538592858 | 550.5816026 | null | C[C@@H](N[*])c1nc(C([*])=O)cs1 |$;;;_R1;;;;;_R2;;;$| | null | 16.80096491 | 15.21092377 | 6.027420353 | 9.225086309 | 7.454013222 | 3.323296208 | 1.532159176 | 2.327105797 | 0.86878311 | 1.642179773 | 0.436628396 | 0.996536543 | N.D | null | null | null | 47.4753031 | 4.794537184 | 0.0 | 11.33678588 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 13.74866908 | 170.0513839 | 2.363636364 | 3.272727273 | 3.818181818 | 0.428571429 | null | null | null | -0.74 | 11 | 160.157 | 212 | N.D | 2-[(1R)-1-aminoethyl]-1,3-thiazole-4-carboxylic acid | 18322.16116 | 2.143336955 | 3.593221861 | 1.846048665 | 83.57032875 | null | 10.94032561 | 0.311237451 | 10.94032561 | 0.168795307 | 0.27650463 | 0.168795307 | -3.281956255 | -0.311237451 | 1.236 | 44.9762 | 170.237 | null | null | null | Backbone | 1 | 3 | null | X | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 1 | 4 | 0 | 5 | 0 | 0 | 0 | 60 | null | null | null | null | 5.309813353 | 13.48415233 | 6.262212162 | 0.0 | 0.0 | 0.0 | 4.794537184 | 4.983978521 | 0.0 | 11.33678588 | 0.0 | 13.82771902 | 13.58066575 | 8.759409581 | null | null | PEPTIDE | 11298223 | H | OH | - | null | null | null | null | null | 1 | null | 18.54320627 | 17.59899804 | 0.0 | 10.29379187 | 0.0 | 12.86978459 | 6.9758269 | 16.0576661 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.33678588 | 18.22201758 | 0.0 | 0.0 | 40.70270047 | 5.35611441 | 1.411842078 | 0.0 | 0 | null | null | Mono17 | 41.99 | null | 72.9672658 | 0.27650463 | 14.35757098 | -1.705772865 | -0.685354781 | 0.0 | -3.090856481 | -1.360364701 | -6.508992583 | 0.0 | 1.0 | null | null | CN[C@H](C)c1nc(C=O)cs1 | [957] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.693765794 | C[C@@H](N)c1nc(C(=O)O)cs1 |
6f3bf1a4313fa00b5833eccfa2326704a04eb70b177583b99f4acddc0ed04a99 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 212 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 213 | null | null | null | 9 | -1.81e-16 | -2.690614525 | -2.13e-16 | -2.793143483 | -2.18e-16 | -1.127906356 | -1.81e-16 | -0.249090621 | 4.337139727 | 887.4626961 | null | CC[C@H](C)[C@H](N[*])C1=N[C@H](C([*])=O)[C@@H](C)O1 |$;;;;;;_R1;;;;;_R2;;;;$| | null | 28.64626437 | 27.21092377 | 7.210923772 | 14.91035471 | 13.45401322 | 3.506799627 | 2.259221248 | 2.259221248 | 1.400019245 | 1.400019245 | 0.76046734 | 0.76046734 | N.D | null | null | null | 75.38395966 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.729267686 | 27.45625465 | 212.1524779 | 2.133333333 | 3.066666667 | 3.6 | 0.818181818 | null | null | null | -0.9 | 15 | 192.133 | 213 | N.D | (4S,5R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid | 4149210.219 | 2.080908317 | 5.257451824 | 2.561945048 | 119.2605597 | null | 11.83929552 | 0.474051415 | 11.83929552 | 0.20190371 | 1.081475813 | 0.20190371 | -4.598006425 | -0.474051415 | 1.0052 | 60.1367 | 212.293 | null | null | null | Backbone | 1 | 4 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 4 | 0 | 9 | 0 | 0 | 0 | 86 | null | null | null | null | 14.84121349 | 21.14272329 | 0.0 | 5.897745344 | 0.0 | 0.0 | 0.0 | 4.992404733 | 0.0 | 0.0 | 20.07670914 | 19.7216767 | 20.56137834 | 10.13016814 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 36.98765478 | 12.15995751 | 0.0 | 5.309813353 | 10.88636242 | 45.04440422 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 37.25158737 | 9.531400138 | 5.893957685 | 52.97301382 | 4.992404733 | 1.411842078 | 0.0 | 0 | null | null | Mono18 | 50.69 | null | 158.3365703 | 0.0 | 14.8173558 | -1.081475813 | 0.0 | -6.690969388 | -8.352169666 | -10.66687882 | -16.27909907 | 0.0 | 1.0 | null | null | CC[C@H](C)[C@H](NC)C1=N[C@H](C=O)[C@@H](C)O1 | [957] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.691778779 | CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)O)[C@@H](C)O1 |
56b4f4ebb9c9466d973182062c482c61bedc9d5fad198edcbac5d694d5e57774 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 213 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 214 | null | null | null | 1 | 2.25e-17 | -2.554013006 | 0.048654972 | -2.653127193 | 1.60044343 | -0.981410549 | 10.65199284 | -0.244081439 | 2.97847993 | 1020.801407 | null | [*]N[C@H](Cc1ccccc1)c1nc(C([*])=O)cs1 |$_R1;;;;;;;;;;;;;;_R2;;;$| | null | 24.26506652 | 22.21092377 | 9.027420353 | 13.90051279 | 11.20401322 | 5.073296208 | 2.657159176 | 3.452105797 | 1.61218481 | 2.385581472 | 0.948947313 | 1.559886497 | N.D | null | null | null | 82.77188092 | 4.794537184 | 0.0 | 11.33678588 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 19.23170331 | 246.0826841 | 1.823529412 | 2.647058824 | 3.294117647 | 0.230769231 | null | null | null | -1.52 | 17 | 232.223 | 214 | N.D | 2-[(1R)-1-amino-2-phenylethyl]-1,3-thiazole-4-carboxylic acid | 2433673.687 | 3.493640027 | 5.702690372 | 2.98651208 | 124.247305 | null | 11.36178673 | 0.310734444 | 11.36178673 | 0.16879531 | 0.161199426 | 0.16879531 | -3.482882181 | -0.310734444 | 2.4588 | 69.4482 | 246.335 | null | null | null | Backbone | 1 | 3 | null | X | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 1 | 4 | 0 | 6 | 0 | 0 | 0 | 88 | null | null | null | null | 5.309813353 | 13.48415233 | 6.262212162 | 0.0 | 0.0 | 0.0 | 4.794537184 | 4.983978521 | 0.0 | 11.33678588 | 30.21209354 | 18.91220329 | 12.20990719 | 15.61320236 | null | null | PEPTIDE | 96695793 | H | OH | - | null | null | null | null | null | 2 | null | 24.02624049 | 17.59899804 | 0.0 | 10.29379187 | 0.0 | 12.39081737 | 6.9758269 | 51.83321113 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.33678588 | 18.22201758 | 6.372924901 | 0.0 | 44.89729407 | 35.56820795 | 1.411842078 | 0.0 | 0 | null | null | Mono19 | 41.99 | null | 109.8737503 | 0.161199426 | 14.8928706 | -2.073643812 | -1.913973555 | 0.0 | -8.281550507 | -4.951739074 | -3.456913383 | 0.0 | 1.0 | null | null | CN[C@H](Cc1ccccc1)c1nc(C=O)cs1 | [957] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.823981488 | N[C@H](Cc1ccccc1)c1nc(C(=O)O)cs1 |
2a9ebabd505e857e570752464836403d40559325756f4c141f153ca128849852 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 214 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 215 | null | null | null | 9 | -1.9e-16 | -2.656482477 | -1.33e-16 | -2.785420788 | -1.41e-16 | -1.109639118 | -1.47e-16 | -0.248066371 | 4.174252539 | 781.5429928 | null | CC(C)[C@H](N[*])C1=N[C@H](C([*])=O)[C@@H](C)O1 |$;;;;;_R1;;;;;_R2;;;;$| | null | 26.14626437 | 24.71092377 | 6.710923772 | 13.66035471 | 12.20401322 | 3.256799627 | 2.134221248 | 2.134221248 | 1.275019245 | 1.275019245 | 0.70126649 | 0.70126649 | N.D | null | null | null | 69.01103476 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.729267686 | 24.71473753 | 198.1368278 | 2.0 | 2.857142857 | 3.357142857 | 0.8 | null | null | null | -0.9 | 14 | 180.122 | 215 | N.D | (4S,5R)-2-[(1S)-1-amino-2-methylpropyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid | 1221754.336 | 1.982993352 | 4.550657794 | 2.121982347 | 110.0856765 | null | 11.73299922 | 0.474051541 | 11.73299922 | 0.201892908 | 0.981475813 | 0.201892908 | -4.311548091 | -0.474051541 | 0.6151 | 55.5197 | 198.266 | null | null | null | Backbone | 1 | 4 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 4 | 0 | 8 | 0 | 0 | 0 | 80 | null | null | null | null | 14.84121349 | 21.14272329 | 0.0 | 5.897745344 | 0.0 | 0.0 | 0.0 | 4.992404733 | 0.0 | 0.0 | 13.70378423 | 19.7216767 | 17.81986123 | 10.13016814 | null | null | PEPTIDE | 11095637 | H | OH | - | null | null | null | null | null | 1 | null | 34.24613767 | 12.15995751 | 0.0 | 5.309813353 | 10.88636242 | 38.67147932 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 37.25158737 | 9.531400138 | 5.893957685 | 43.85857181 | 4.992404733 | 1.411842078 | 0.0 | 0 | null | null | Mono20 | 50.69 | null | 141.3458982 | 0.0 | 14.72934181 | -0.981475813 | 0.0 | -6.276733277 | -8.037294029 | -6.092398432 | -15.8540051 | 0.0 | 1.0 | null | null | CN[C@H](C1=N[C@H](C=O)[C@@H](C)O1)C(C)C | [957] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.673479241 | CC(C)[C@H](N)C1=N[C@H](C(=O)O)[C@@H](C)O1 |
0a8461bd3e596450122b9f0ecd93010814eb5cab086b40f5e7b186caef9be4ed | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 216 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 217 | null | null | null | 4 | -1.59e-16 | -2.688672534 | -1.13e-16 | -2.822084662 | -4.68e-16 | -1.081376981 | -5.7e-16 | -0.247094783 | 7.626325353 | 625.604463 | null | C[C@H]([C@H](N[*])C([*])=O)[C@@H](C)C(N)=O |$;;;;_R1;;_R2;;;;;;$| | null | 23.30940108 | 21.71092377 | 5.710923772 | 11.95213549 | 10.42070947 | 2.579068684 | 1.617624834 | 1.617624834 | 0.909146852 | 0.909146852 | 0.355088944 | 0.355088944 | N.D | null | null | null | 61.68434119 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 22.05538747 | 172.1211778 | 2.0 | 2.833333333 | 3.25 | 0.75 | null | null | null | -0.9 | 12 | 156.1 | 217 | N.D | (2S,3S,4R)-2,5-diamino-3,4-dimethyl-5-oxopentanoic acid | 165514.7803 | 1.662205487 | 4.873731135 | 2.618529889 | 95.16034081 | null | 12.20351663 | 0.369437408 | 12.20351663 | 0.220093032 | 1.076521636 | 0.220093032 | -4.634259259 | -0.369437408 | -0.4692 | 46.4341 | 172.228 | null | null | null | Backbone | 3 | 4 | null | Q | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 0 | 8 | 0 | 0 | 0 | 70 | null | null | null | null | 15.82406751 | 9.044812797 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 13.70378423 | 12.86978459 | 20.9723018 | 7.388651025 | null | null | PEPTIDE | 15604673 | H | OH | - | null | null | null | null | null | 0 | null | 31.64446183 | 12.16939189 | 0.0 | 5.309813353 | 17.50763235 | 19.7216767 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 0.0 | 25.16311126 | 9.589074368 | 11.78791537 | 31.52364546 | 0.0 | 4.235526235 | 0.0 | 0 | null | null | Mono24 | 72.19 | null | 118.084893 | 0.0 | 24.02858513 | -1.129717498 | -1.076521636 | -11.65459089 | -4.453055556 | -2.583392385 | -12.38286683 | 0.0 | 1.0 | null | null | CN[C@H](C=O)[C@@H](C)[C@@H](C)C(N)=O | [959] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.550626254 | C[C@H]([C@H](N)C(=O)O)[C@@H](C)C(N)=O |
40471f36ff71cb348f0ed722cea147b69abe283df8ef3b0b20f0157d6159cd02 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 217 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 218 | null | null | null | 8 | -0.061630945 | -2.757548908 | -1.28e-16 | -2.833266185 | -7.84e-17 | -1.050240141 | -6.99e-17 | -0.243350668 | 3.932014565 | 500.1934648 | null | [*]N1CC[C@H](Cl)C[C@H]1C([*])=O |$_R1;;;;;;;;;_R2;$| | null | 18.15470054 | 16.73342636 | 5.489355305 | 9.309401077 | 8.313926775 | 2.691891248 | 1.461864702 | 1.839829175 | 0.825879297 | 1.014861533 | 0.423146355 | 0.554907339 | N.D | null | null | null | 48.75169026 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 28.05004256 | 161.0607417 | 2.2 | 3.0 | 3.6 | 0.857142857 | null | null | null | -0.08 | 10 | 149.536 | 218 | N.D | [(2S,4S)-4-chloropiperidin-2-yl]methanol | 14919.14601 | 1.642707656 | 3.351893337 | 1.703725895 | 83.00734056 | null | 11.49625457 | 0.301625346 | 11.49625457 | 0.136660294 | 0.641365741 | 0.136660294 | -3.753125 | -0.301625346 | 0.8869 | 41.357 | 161.632 | null | null | null | Backbone | 0 | 2 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 2 | 0 | 1 | 1 | 58 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 11.60093989 | 0.0 | 26.21853639 | 19.06072507 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 21.24363986 | 17.86315205 | 0.0 | 4.899909731 | 0.0 | 24.11688178 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 11.60093989 | 36.00584045 | 4.794537184 | 0.0 | 29.19495248 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono25 | 20.31 | null | 90.07055146 | 5.494513416 | 10.85488883 | -3.537986111 | 0.0 | 0.0 | -3.753125 | -9.505686728 | -7.345378086 | 0.0 | 1.0 | null | null | CN1CC[C@H](Cl)C[C@H]1C=O | [959] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.420659654 | O=C(O)[C@@H]1C[C@@H](Cl)CCN1 |
d16f279c97ab40dd98f1b503884ec2785a6f1b323e31fa687b382f24248e5ff3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 218 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 219 | null | null | null | 1 | -0.196941121 | -2.75088408 | -0.10280064 | -2.858973408 | -0.000608198 | -1.137401278 | -3.52e-15 | -0.249036879 | 8.048332763 | 681.3366083 | null | CC[C@H](C)[C@@H](N[*])[C@@H](O)CC([*])=O |$;;;;;;_R1;;;;;_R2;$| | null | 25.86180732 | 24.76371018 | 5.763710176 | 13.15873638 | 11.96092377 | 2.605461886 | 1.516596414 | 1.516596414 | 0.853245153 | 0.853245153 | 0.38495591 | 0.38495591 | Isostatine | null | null | null | 62.98935463 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 26.14593719 | 173.1415788 | 2.166666667 | 3.083333333 | 3.583333333 | 0.888888889 | null | null | null | -0.41 | 12 | 154.104 | 219 | N.D | (3S,4R,5S)-4-amino-3-hydroxy-5-methylheptanoic acid | 544913.0307 | 1.484517856 | 6.144431603 | 3.324255156 | 101.0035724 | null | 11.51113296 | 0.391045753 | 11.51113296 | 0.210545386 | 1.258680556 | 0.210545386 | -4.809166667 | -0.391045753 | 0.5704 | 48.9905 | 173.256 | null | null | null | Backbone | 2 | 3 | null | I | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.07670914 | 12.86978459 | 32.95219571 | 7.450776583 | null | null | PEPTIDE | 14428565 | H | OH | - | null | null | null | null | null | 0 | null | 34.61808291 | 6.262212162 | 1.431199657 | 5.309813353 | 5.893957685 | 38.54754453 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 31.87595741 | 4.794537184 | 5.893957685 | 49.75252949 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono26 | 49.33 | null | 143.3582432 | 0.0 | 11.51113296 | 2.417191043 | 0.0 | -4.763888889 | -4.809166667 | -15.94064201 | -12.606203 | 0.0 | 1.0 | null | null | CC[C@H](C)[C@@H](NC)[C@@H](O)CC=O | [964] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.577300392 | CC[C@H](C)[C@@H](N)[C@@H](O)CC(=O)O |
de11a0252e55f278a4759e5e2e1a2602b6244d7b1f191e4dde5cc5f539b36ad9 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 219 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 220 | null | null | null | 4 | -5.66e-16 | -2.632647093 | -3.07e-16 | -2.689753943 | -1.57e-16 | -1.111886337 | 1.59e-17 | -0.248021203 | 7.315227521 | 611.2321938 | null | CC(C)[C@H](O[*])C(=O)[C@H](C)C([*])=O |$;;;;;_R1;;;;;;_R2;$| | null | 23.36180732 | 21.72474487 | 5.724744871 | 11.80518299 | 10.56649658 | 2.566496581 | 1.612372436 | 1.612372436 | 0.86447703 | 0.86447703 | 0.370790812 | 0.370790812 | N.D | null | null | null | 57.50701932 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 21.9321369 | 172.1099444 | 1.666666667 | 2.416666667 | 2.833333333 | 0.777777778 | null | null | null | -0.7 | 12 | 156.096 | 220 | N.D | (2S,4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoic acid | 127395.8318 | 1.733170929 | 5.036163718 | 2.73688325 | 95.57490538 | null | 12.72194444 | 0.373386306 | 12.72194444 | 0.171131647 | 2.512314342 | 0.171131647 | -4.609513889 | -0.373386306 | 1.0615 | 45.87 | 172.224 | null | null | null | Backbone | 0 | 3 | null | V | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 9 | 0 | 0 | 0 | 70 | null | null | null | null | 9.531400138 | 13.71298875 | 5.783244946 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 13.70378423 | 12.7458498 | 22.11629658 | 11.37699191 | null | null | PEPTIDE | 49867110 | H | OH | - | null | null | null | null | null | 0 | null | 36.25807422 | 12.04545711 | 0.0 | 0.0 | 11.78791537 | 26.63569438 | 7.037952459 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 25.16342759 | 14.32593732 | 11.78791537 | 42.48781325 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono27 | 43.37 | null | 120.3947288 | 0.0 | 24.19070437 | 0.0 | 0.0 | -11.56273148 | 0.0 | -7.121828231 | -12.38791336 | -3.929626795 | 1.0 | null | null | CO[C@H](C(=O)[C@H](C)C=O)C(C)C | [964] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.459798404 | CC(C)[C@H](O)C(=O)[C@H](C)C(=O)O |
c6ee199bd44a9933e32a56efc9cbee981da8df4659364ba6aa1189e5008996a8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 220 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 221 | null | null | null | 1 | -0.004165745 | -2.696819845 | -3.49e-16 | -2.746645577 | -3.12e-16 | -1.135817309 | -1.03e-15 | -0.247998338 | 7.865563787 | 707.9314244 | null | C/C(=C\[C@H](CC(C)C)N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 25.80940108 | 24.85546189 | 5.855461886 | 13.13076828 | 12.09855134 | 2.651337741 | 1.562472269 | 1.562472269 | 0.70066887 | 0.70066887 | 0.349470616 | 0.349470616 | N.D | null | null | null | 69.0134801 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 169.1466642 | 2.0 | 2.833333333 | 3.333333333 | 0.7 | null | null | null | -0.63 | 12 | 150.116 | 221 | N.D | (E,4S)-4-amino-2,6-dimethylhept-2-enoic acid | 470264.7504 | 1.417457625 | 5.950021553 | 5.077729687 | 101.7980074 | null | 11.55500165 | 0.313512421 | 11.55500165 | 0.144978943 | 1.071643519 | 0.144978943 | -4.532060185 | -0.313512421 | 1.7657 | 52.1237 | 169.268 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 9 | 0 | 0 | 0 | 70 | null | null | null | null | 5.309813353 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 19.75585598 | 31.66770613 | 26.57927081 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 30.88003327 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 32.94649372 | 6.9758269 | 11.62517628 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 51.60225526 | 11.62517628 | 1.411842078 | 0.0 | 0 | null | null | Mono28 | 29.1 | null | 142.8044537 | 0.0 | 11.55500165 | -1.071643519 | -1.952491969 | -4.392335128 | -6.558125 | -6.745287226 | -15.88957247 | 0.0 | 1.0 | null | null | CN[C@H](/C=C(\C)C=O)CC(C)C | [976, 978] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.501716839 | C/C(=C\[C@@H](N)CC(C)C)C(=O)O |
d724e6fc4fcea129250b8ee34a635d10bee9f13780e2b55bd2dfceafcd7710e0 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 221 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 222 | null | null | null | 4 | -0.004165745 | -2.696819845 | -3.49e-16 | -2.746645577 | -3.12e-16 | -1.135817309 | -1.03e-15 | -0.247998338 | 7.865563787 | 707.9314244 | null | C/C(=C\[C@@H](CC(C)C)N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 25.80940108 | 24.85546189 | 5.855461886 | 13.13076828 | 12.09855134 | 2.651337741 | 1.562472269 | 1.562472269 | 0.70066887 | 0.70066887 | 0.349470616 | 0.349470616 | N.D | null | null | null | 69.0134801 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 169.1466642 | 2.0 | 2.833333333 | 3.333333333 | 0.7 | null | null | null | -0.63 | 12 | 150.116 | 222 | N.D | (E,4R)-4-amino-2,6-dimethylhept-2-enoic acid | 470264.7504 | 1.417457625 | 5.950021553 | 5.077729687 | 101.7980074 | null | 11.55500165 | 0.313512421 | 11.55500165 | 0.144978943 | 1.071643519 | 0.144978943 | -4.532060185 | -0.313512421 | 1.7657 | 52.1237 | 169.268 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 9 | 0 | 0 | 0 | 70 | null | null | null | null | 5.309813353 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 19.75585598 | 31.66770613 | 26.57927081 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 30.88003327 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 32.94649372 | 6.9758269 | 11.62517628 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 51.60225526 | 11.62517628 | 1.411842078 | 0.0 | 0 | null | null | Mono29 | 29.1 | null | 142.8044537 | 0.0 | 11.55500165 | -1.071643519 | -1.952491969 | -4.392335128 | -6.558125 | -6.745287226 | -15.88957247 | 0.0 | 1.0 | null | null | CN[C@@H](/C=C(\C)C=O)CC(C)C | [977, 979] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.501716839 | C/C(=C\[C@H](N)CC(C)C)C(=O)O |
cce5808b8b356871bc03c75c0f242f258d1d26cae5c87d4a2197e23387f7fb4c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 222 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 223 | null | null | null | 1 | -1.65e-16 | -2.683020775 | -8.44e-17 | -2.679876565 | 6.48e-17 | -1.137145843 | 3.06e-16 | -0.247614381 | 4.087646622 | 794.4184723 | null | CC(C)C[C@H](N[*])c1nc(C([*])=O)cs1 |$;;;;;;_R1;;;;;_R2;;;$| | null | 24.30096491 | 22.71092377 | 7.527420353 | 12.97508631 | 11.20401322 | 4.073296208 | 2.032159176 | 2.827105797 | 1.11218481 | 1.885581472 | 0.636447313 | 1.247386497 | N.D | null | null | null | 66.59407781 | 4.794537184 | 0.0 | 11.33678588 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 21.97322042 | 212.0983341 | 2.142857143 | 3.0 | 3.571428571 | 0.6 | null | null | null | -0.74 | 14 | 196.19 | 223 | N.D | 2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carboxylic acid | 690350.4356 | 2.327961646 | 5.217778855 | 2.887714343 | 111.0949781 | null | 11.28558603 | 0.311000766 | 11.28558603 | 0.168795308 | 0.016806028 | 0.168795308 | -4.167372921 | -0.311000766 | 2.2622 | 58.7572 | 212.318 | null | null | null | Backbone | 1 | 3 | null | X | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 1 | 4 | 0 | 8 | 0 | 0 | 0 | 78 | null | null | null | null | 5.309813353 | 13.48415233 | 6.262212162 | 0.0 | 0.0 | 0.0 | 4.794537184 | 4.983978521 | 0.0 | 11.33678588 | 13.70378423 | 19.24270949 | 21.80521708 | 8.759409581 | null | null | PEPTIDE | 10656268 | H | OH | - | null | null | null | null | null | 1 | null | 26.7677576 | 17.59899804 | 0.0 | 10.29379187 | 5.893957685 | 26.0946016 | 6.9758269 | 16.0576661 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.33678588 | 18.22201758 | 0.0 | 5.893957685 | 62.15206882 | 5.35611441 | 1.411842078 | 0.0 | 0 | null | null | Mono30 | 41.99 | null | 122.2419123 | -0.016806028 | 14.6496001 | -2.711932162 | -0.944708522 | -4.140577995 | -3.808564815 | -5.737183091 | -11.53173981 | 0.0 | 1.0 | null | null | CN[C@@H](CC(C)C)c1nc(C=O)cs1 | [983] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.761200636 | CC(C)C[C@H](N)c1nc(C(=O)O)cs1 |
c7d4b36cba12fa336d60aa87e5df5709dc15876652a7c9fb60e0754465133747 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 223 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 224 | null | null | null | 3 | -1.45e-16 | -2.655386511 | -1.43e-17 | -2.688171688 | 6.94e-17 | -1.114117819 | 9.08e-16 | -0.247542616 | 4.020505384 | 705.6409027 | null | CC(C)[C@H](N[*])c1nc(C([*])=O)cs1 |$;;;;;_R1;;;;;_R2;;;$| | null | 21.80096491 | 20.21092377 | 7.027420353 | 11.72508631 | 9.954013222 | 3.823296208 | 1.907159176 | 2.702105797 | 1.105586509 | 1.878983171 | 0.599462831 | 1.261433051 | N.D | null | null | null | 60.22115291 | 4.794537184 | 0.0 | 11.33678588 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 19.23170331 | 198.0826841 | 2.076923077 | 2.923076923 | 3.461538462 | 0.555555556 | null | null | null | -0.74 | 13 | 184.179 | 224 | N.D | 2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazole-4-carboxylic acid | 204408.9032 | 2.254124024 | 4.483240424 | 2.352239193 | 101.920095 | null | 11.20566126 | 0.310797257 | 11.20566126 | 0.16879531 | 0.048726852 | 0.16879531 | -3.906956255 | -0.310797257 | 1.8721 | 54.1402 | 198.291 | null | null | null | Backbone | 1 | 3 | null | X | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 1 | 4 | 0 | 7 | 0 | 0 | 0 | 72 | null | null | null | null | 5.309813353 | 13.48415233 | 6.262212162 | 0.0 | 0.0 | 0.0 | 4.794537184 | 4.983978521 | 0.0 | 11.33678588 | 13.70378423 | 12.86978459 | 19.06369997 | 8.759409581 | null | null | PEPTIDE | 53902398 | H | OH | - | null | null | null | null | null | 1 | null | 24.02624049 | 17.59899804 | 0.0 | 10.29379187 | 5.893957685 | 19.7216767 | 6.9758269 | 16.0576661 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.33678588 | 18.22201758 | 0.0 | 5.893957685 | 53.03762681 | 5.35611441 | 1.411842078 | 0.0 | 0 | null | null | Mono31 | 41.99 | null | 105.7316292 | 0.048726852 | 14.58957329 | -2.488102797 | -0.885184713 | -3.906956255 | -3.663773148 | -1.519803477 | -11.15610899 | 0.0 | 1.0 | null | null | CN[C@H](c1nc(C=O)cs1)C(C)C | [985, 987] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.750937361 | CC(C)[C@H](N)c1nc(C(=O)O)cs1 |
9a69ccff1d5bb8c07a1c1965810f117a7486864295a4238d9c793af7d327dc4a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 224 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 225 | null | null | null | 1 | -4.98e-17 | -2.563131457 | 0.04711056 | -2.657733384 | 1.107 | -0.991522393 | 11.12039652 | -0.243294417 | 4.055715256 | 803.7216312 | null | [*]N(CC([*])=O)Cc1cccc(C(F)(F)F)c1 |$_R1;;;;_R2;;;;;;;;;;;;$| | null | 22.61880215 | 19.4893553 | 7.489355305 | 12.19615242 | 9.691891248 | 3.691891248 | 2.408838136 | 2.408838136 | 1.289527098 | 1.289527098 | 0.726786172 | 0.726786172 | N-{[3-(trifluoromethyl)phenyl]methyl}glycine | null | null | null | 72.60454449 | 17.96578233 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 16.44910267 | 231.0870987 | 1.6875 | 2.4375 | 3.0 | 0.363636364 | null | null | null | -1.36 | 16 | 219.121 | 225 | N.D | 2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid | 238052.6372 | 3.837968239 | 5.115512289 | 3.657114196 | 108.5337217 | null | 13.19673073 | 0.415920314 | 13.19673073 | 0.415920314 | 0.850238095 | 0.301950387 | -5.44685571 | -0.301950387 | 2.3361 | 53.842 | 231.217 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 5 | 0 | 5 | 0 | 0 | 0 | 88 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 6.176298517 | 4.899909731 | 0.0 | 13.17124514 | 0.0 | 18.12725612 | 18.5816971 | 13.35065247 | 20.28486251 | null | null | PEPTIDE | 13236065 | H | OH | - | null | null | null | null | null | 1 | null | 34.414885 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.6731582 | 13.47268658 | 35.29657781 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 13.17124514 | 0.0 | 0.0 | 24.63480848 | 17.46769539 | 0.0 | 27.57600566 | 24.16967483 | 0.0 | 0.0 | 0 | null | null | Mono32 | 20.31 | null | 128.8787468 | 0.0 | 10.39100865 | 0.0 | -3.807682351 | 0.0 | -6.422246263 | -7.692397657 | -11.68076247 | 0.0 | 1.0 | null | null | CN(CC=O)Cc1cccc(C(F)(F)F)c1 | [1042] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.741134711 | O=C(O)CNCc1cccc(C(F)(F)F)c1 |
2d745192a8cf353911858b7da0b5f553ece2841f120b34c6c339b0e1305c4c20 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 225 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 226 | null | null | null | 9 | -0.095113804 | -2.737064238 | -0.034232118 | -2.868630897 | -1.39e-16 | -1.065398942 | -4.09e-16 | -0.243413703 | 3.886181756 | 615.0457313 | null | [*]N(CC([*])=O)CN1CCOCC1 |$_R1;;;;_R2;;;;;;;;$| | null | 22.93915759 | 21.71092377 | 5.710923772 | 11.88253326 | 10.70401322 | 2.704013222 | 1.51447888 | 1.51447888 | 0.774402909 | 0.774402909 | 0.411040554 | 0.411040554 | N.D | null | null | null | 62.26720253 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 21.9321369 | 172.1211778 | 1.916666667 | 2.666666667 | 3.25 | 0.875 | null | null | null | -0.45 | 12 | 156.1 | 226 | N.D | 2-(morpholin-4-ylmethylamino)ethanol | 158099.6228 | 1.693728117 | 5.240595172 | 3.297688383 | 95.56227735 | null | 11.3149678 | 0.378791006 | 11.3149678 | 0.133513966 | 0.829722222 | 0.133513966 | -4.205416667 | -0.378791006 | -0.5932 | 45.953 | 172.228 | null | null | null | Backbone | 0 | 4 | null | G | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 4 | 0 | 5 | 0 | 1 | 1 | 70 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 9.799819462 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 22.58902926 | 37.20169309 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 31.46353704 | 6.262212162 | 0.0 | 9.799819462 | 0.0 | 0.0 | 46.20517091 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 62.26720253 | 9.531400138 | 0.0 | 21.9321369 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono33 | 32.78 | null | 125.0091566 | 0.0 | 9.550199279 | 0.0 | 0.0 | 0.0 | 0.0 | -2.270460837 | -27.37222836 | 0.0 | 1.0 | null | null | CN(CC=O)CN1CCOCC1 | [1043] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.530462414 | O=C(O)CNCN1CCOCC1 |
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