diff --git "a/data.csv" "b/data.csv" --- "a/data.csv" +++ "b/data.csv" @@ -1,2556 +1,375 @@ 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-2424,11.27199074074074,11.27199074074074,5.270833333333334,-6.364583333333333,0.5491808060632711,220.03399999999996,219.02599999999995,219.993454012,80,0,0.408871357874645,-0.17000601331049617,0.408871357874645,0.17000601331049617,0.46153846153846156,0.6153846153846154,0.6153846153846154,19.435504489279346,10.103225316829208,2.6933555252481254,-2.241205671029782,2.479144413070871,-2.4615880012963185,4.811443944486682,-0.36631527579483325,1.4420257750904921,5.022717526222755,134.24018555143624,11.077350269189626,5.47903052627267,5.47903052627267,5.366025403784438,2.566865532325961,2.566865532325961,2.057850350811328,2.057850350811328,0.9819805060619662,0.9819805060619662,0.5567306167185677,0.5567306167185677,-0.6300000000000001,161.50688681013511,12.37,2.9466999753456475,3.3085675777525214,65.32389599735549,0.0,0.0,0.0,5.917906046161393,0.0,18.528895552330425,0.0,0.0,39.513735429073385,0.0,0.0,0.0,0.0,0.0,39.513735429073385,0.0,0.0,0.0,5.917906046161393,18.528895552330425,0.0,0.0,0.0,0.0,0.0,39.513735429073385,0.0,0.0,18.528895552330425,0.0,5.917906046161393,0.0,0.0,0.0,0.0,0.0,0.0,24.446801598491817,39.513735429073385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,101.44791666666666,0.0,0.0,0.0,0.0,-5.270833333333334,0.0,-19.09375,0.0,0.0,1.0,13,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,3.2894999999999994,21.655,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 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