REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cdb_1_C DATA FIRST_RESID 444 DATA SEQUENCE PNEECLQILG NXXXGAKFLS DAEIIQLVNA KHIPAYKLET LIETHERGVS DATA SEQUENCE IRRQLLSKKL SEPSSLQYLP YRDYNYSLVM GACCENVIGY MPIPVGVAGP DATA SEQUENCE LCLDEKEFQV PMATTEGCLV ASTNRGCRAI GLGGGASSRV LADGMTRGPV DATA SEQUENCE VRLPRACDSA EVKAWLETSE GFAVIKEAFD STSRFARLQK LHTSIAGRNL DATA SEQUENCE YIRFQSRSGD AMGMNMISKG TEKALSKLHE YFPEMQILAV SGNYCTDKKP DATA SEQUENCE AAINWIEGRG KSVVCEAVIP AKVVREVLKT TTEAMIEVNI NKNLVGSAMA DATA SEQUENCE GSIGGYNAHA ANIVTAIYIA CGQDAAQNVG SSNCITLMEA SGPTNEDLYI DATA SEQUENCE SCTMPSIEIG TVGGGTNLLP QQACLQMLGV QGACKDNPGE NARQLARIVC DATA SEQUENCE GTVMAGELSL MAALAAGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 444 P HA 0.000 nan 4.420 nan 0.000 0.216 444 P C 0.000 177.294 177.300 -0.009 0.000 1.155 444 P CA 0.000 63.101 63.100 0.001 0.000 0.800 444 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 445 N N 0.413 119.105 118.700 -0.014 0.000 2.173 445 N HA -0.070 4.673 4.740 0.005 0.000 0.184 445 N C 1.012 176.416 175.510 -0.178 0.000 1.025 445 N CA 1.084 54.102 53.050 -0.054 0.000 0.852 445 N CB 0.335 38.839 38.487 0.028 0.000 0.998 445 N HN 0.571 nan 8.380 nan 0.000 0.427 446 E N 0.698 120.792 120.200 -0.177 0.000 2.427 446 E HA -0.062 4.291 4.350 0.005 0.000 0.196 446 E C 1.423 177.961 176.600 -0.104 0.000 1.028 446 E CA 0.151 56.447 56.400 -0.174 0.000 0.864 446 E CB 0.217 29.833 29.700 -0.140 0.000 0.813 446 E HN 0.378 nan 8.360 nan 0.000 0.514 447 E N -0.258 119.899 120.200 -0.073 0.000 2.107 447 E HA -0.162 4.191 4.350 0.005 0.000 0.191 447 E C 1.706 178.277 176.600 -0.049 0.000 0.982 447 E CA 0.916 57.286 56.400 -0.050 0.000 0.809 447 E CB 0.100 29.782 29.700 -0.031 0.000 0.756 447 E HN 0.289 nan 8.360 nan 0.000 0.459 448 C N 0.406 119.677 119.300 -0.048 0.000 2.435 448 C HA -0.024 4.439 4.460 0.005 0.000 0.279 448 C C 2.527 177.489 174.990 -0.046 0.000 1.321 448 C CA 0.238 59.236 59.018 -0.033 0.000 1.752 448 C CB -0.843 26.887 27.740 -0.017 0.000 1.959 448 C HN 0.446 nan 8.230 nan 0.000 0.500 449 L N 0.388 121.566 121.223 -0.076 0.000 2.141 449 L HA -0.169 4.174 4.340 0.005 0.000 0.209 449 L C 2.848 179.678 176.870 -0.066 0.000 1.094 449 L CA 1.258 56.052 54.840 -0.076 0.000 0.763 449 L CB -0.630 41.362 42.059 -0.113 0.000 0.908 449 L HN 0.410 nan 8.230 nan 0.000 0.437 450 Q N -0.140 119.619 119.800 -0.068 0.000 2.167 450 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 450 Q C 2.285 178.240 176.000 -0.075 0.000 0.970 450 Q CA 1.320 57.083 55.803 -0.066 0.000 0.855 450 Q CB -0.008 28.692 28.738 -0.063 0.000 0.911 450 Q HN 0.587 nan 8.270 nan 0.000 0.438 451 I N 0.328 120.855 120.570 -0.073 0.000 2.546 451 I HA -0.199 3.973 4.170 0.005 0.000 0.255 451 I C 2.102 178.171 176.117 -0.081 0.000 1.163 451 I CA 0.553 61.797 61.300 -0.094 0.000 1.457 451 I CB -0.070 37.895 38.000 -0.060 0.000 1.092 451 I HN 0.100 nan 8.210 nan 0.000 0.434 452 L N 0.399 121.592 121.223 -0.050 0.000 2.291 452 L HA -0.045 4.297 4.340 0.005 0.000 0.214 452 L C 2.450 179.295 176.870 -0.043 0.000 1.120 452 L CA 0.920 55.739 54.840 -0.034 0.000 0.799 452 L CB -0.518 41.525 42.059 -0.026 0.000 0.925 452 L HN 0.306 nan 8.230 nan 0.000 0.446 453 G N -0.570 108.197 108.800 -0.055 0.000 2.448 453 G HA2 -0.141 3.821 3.960 0.005 0.000 0.218 453 G HA3 -0.141 3.821 3.960 0.005 0.000 0.218 453 G C 0.889 175.753 174.900 -0.061 0.000 1.135 453 G CA -0.033 45.035 45.100 -0.052 0.000 0.784 453 G HN 0.265 nan 8.290 nan 0.000 0.543 459 A N -0.306 122.572 122.820 0.096 0.000 1.930 459 A HA 0.059 4.382 4.320 0.005 0.000 0.217 459 A C 2.080 179.730 177.584 0.110 0.000 1.175 459 A CA 2.406 54.491 52.037 0.080 0.000 0.627 459 A CB -0.488 18.536 19.000 0.041 0.000 0.815 459 A HN 0.669 nan 8.150 nan 0.000 0.443 460 K N -1.334 119.149 120.400 0.139 0.000 2.152 460 K HA -0.142 4.181 4.320 0.005 0.000 0.206 460 K C 1.294 177.914 176.600 0.033 0.000 1.048 460 K CA 1.650 57.978 56.287 0.068 0.000 0.933 460 K CB -0.339 32.180 32.500 0.031 0.000 0.721 460 K HN 0.414 nan 8.250 nan 0.000 0.447 461 F N 0.780 120.725 119.950 -0.008 0.000 2.367 461 F HA 0.081 4.610 4.527 0.004 0.000 0.298 461 F C 0.934 176.730 175.800 -0.006 0.000 1.094 461 F CA 0.331 58.327 58.000 -0.007 0.000 1.409 461 F CB -0.106 38.889 39.000 -0.008 0.000 1.064 461 F HN -0.098 nan 8.300 nan 0.000 0.528 462 L N -0.327 120.995 121.223 0.165 0.000 2.475 462 L HA 0.168 4.511 4.340 0.005 0.000 0.250 462 L C 0.880 177.779 176.870 0.048 0.000 1.224 462 L CA -0.394 54.498 54.840 0.087 0.000 0.821 462 L CB 0.369 42.465 42.059 0.063 0.000 1.141 462 L HN 0.024 nan 8.230 nan 0.000 0.494 463 S N -1.780 113.940 115.700 0.034 0.000 2.681 463 S HA 0.252 4.725 4.470 0.005 0.000 0.299 463 S C 0.268 174.878 174.600 0.016 0.000 1.113 463 S CA -0.764 57.449 58.200 0.020 0.000 1.013 463 S CB 1.733 64.943 63.200 0.018 0.000 1.076 463 S HN 0.565 nan 8.310 nan 0.000 0.534 464 D N 1.537 121.944 120.400 0.011 0.000 2.092 464 D HA -0.031 4.612 4.640 0.005 0.000 0.193 464 D C 2.175 178.477 176.300 0.004 0.000 0.994 464 D CA 2.183 56.187 54.000 0.006 0.000 0.828 464 D CB -0.717 40.086 40.800 0.005 0.000 0.963 464 D HN 0.727 nan 8.370 nan 0.000 0.450 465 A N 0.469 123.293 122.820 0.006 0.000 2.019 465 A HA -0.181 4.142 4.320 0.005 0.000 0.219 465 A C 1.996 179.586 177.584 0.010 0.000 1.164 465 A CA 1.398 53.438 52.037 0.005 0.000 0.644 465 A CB -0.432 18.571 19.000 0.005 0.000 0.805 465 A HN 0.227 nan 8.150 nan 0.000 0.449 466 E N -0.435 119.774 120.200 0.015 0.000 2.107 466 E HA -0.069 4.283 4.350 0.005 0.000 0.191 466 E C 1.767 178.381 176.600 0.022 0.000 0.982 466 E CA 0.992 57.404 56.400 0.021 0.000 0.809 466 E CB -0.200 29.513 29.700 0.022 0.000 0.756 466 E HN 0.700 nan 8.360 nan 0.000 0.459 467 I N 0.713 121.293 120.570 0.016 0.000 2.315 467 I HA -0.221 3.951 4.170 0.005 0.000 0.248 467 I C 2.138 178.259 176.117 0.006 0.000 1.117 467 I CA 0.916 62.223 61.300 0.012 0.000 1.404 467 I CB -0.032 37.972 38.000 0.006 0.000 1.071 467 I HN 0.077 nan 8.210 nan 0.000 0.419 468 I N 0.162 120.733 120.570 0.002 0.000 2.546 468 I HA -0.252 3.920 4.170 0.005 0.000 0.255 468 I C 2.599 178.715 176.117 -0.001 0.000 1.163 468 I CA 1.043 62.340 61.300 -0.005 0.000 1.457 468 I CB -0.215 37.779 38.000 -0.011 0.000 1.092 468 I HN 0.293 nan 8.210 nan 0.000 0.434 469 Q N 0.537 120.343 119.800 0.011 0.000 2.172 469 Q HA -0.186 4.157 4.340 0.005 0.000 0.200 469 Q C 2.107 178.128 176.000 0.035 0.000 0.964 469 Q CA 1.261 57.075 55.803 0.018 0.000 0.855 469 Q CB 0.159 28.915 28.738 0.030 0.000 0.918 469 Q HN 0.339 nan 8.270 nan 0.000 0.444 470 L N -0.345 120.911 121.223 0.055 0.000 2.291 470 L HA -0.091 4.252 4.340 0.005 0.000 0.214 470 L C 1.968 178.857 176.870 0.033 0.000 1.120 470 L CA 0.913 55.813 54.840 0.100 0.000 0.799 470 L CB -0.160 41.949 42.059 0.083 0.000 0.925 470 L HN 0.100 nan 8.230 nan 0.000 0.446 471 V N -1.123 118.790 119.914 -0.003 0.000 2.426 471 V HA -0.123 4.000 4.120 0.005 0.000 0.242 471 V C 1.953 178.021 176.094 -0.044 0.000 1.036 471 V CA 1.334 63.618 62.300 -0.026 0.000 1.044 471 V CB -0.529 31.280 31.823 -0.024 0.000 0.688 471 V HN 0.463 nan 8.190 nan 0.000 0.462 472 N N 0.744 119.420 118.700 -0.040 0.000 2.058 472 N HA -0.039 4.703 4.740 0.005 0.000 0.191 472 N C 0.914 176.378 175.510 -0.076 0.000 1.037 472 N CA 0.981 54.003 53.050 -0.046 0.000 0.848 472 N CB -0.185 38.282 38.487 -0.033 0.000 1.021 472 N HN 0.460 nan 8.380 nan 0.000 0.422 473 A N 1.233 123.987 122.820 -0.111 0.000 2.401 473 A HA 0.138 4.460 4.320 0.005 0.000 0.259 473 A C 0.174 177.593 177.584 -0.275 0.000 1.103 473 A CA -0.233 51.676 52.037 -0.214 0.000 0.789 473 A CB 0.416 19.244 19.000 -0.288 0.000 1.035 473 A HN 0.161 nan 8.150 nan 0.000 0.491 474 K N 2.476 122.716 120.400 -0.267 0.000 3.173 474 K HA 0.082 4.405 4.320 0.005 0.000 0.255 474 K C 0.024 176.549 176.600 -0.125 0.000 1.235 474 K CA -0.263 55.931 56.287 -0.155 0.000 1.250 474 K CB -0.125 32.322 32.500 -0.088 0.000 1.382 474 K HN 0.715 nan 8.250 nan 0.000 0.421 475 H N 0.531 119.586 119.070 -0.024 0.000 2.389 475 H HA 0.066 4.625 4.556 0.005 0.000 0.299 475 H C 0.687 175.990 175.328 -0.042 0.000 1.081 475 H CA 0.808 56.839 56.048 -0.028 0.000 1.345 475 H CB 0.437 30.183 29.762 -0.025 0.000 1.393 475 H HN 0.290 nan 8.280 nan 0.000 0.520 476 I N 1.651 122.256 120.570 0.059 0.000 2.569 476 I HA 0.271 4.444 4.170 0.005 0.000 0.290 476 I C -2.536 173.533 176.117 -0.079 0.000 1.088 476 I CA -2.342 58.944 61.300 -0.025 0.000 1.047 476 I CB 2.795 40.779 38.000 -0.026 0.000 1.237 476 I HN -0.152 nan 8.210 nan 0.000 0.421 477 P HA 0.182 nan 4.420 nan 0.000 0.274 477 P C 0.040 177.206 177.300 -0.223 0.000 1.231 477 P CA -0.263 62.727 63.100 -0.184 0.000 0.790 477 P CB 1.246 32.778 31.700 -0.280 0.000 0.951 478 A N 2.308 125.070 122.820 -0.096 0.000 2.015 478 A HA -0.193 4.130 4.320 0.005 0.000 0.219 478 A C 1.914 179.483 177.584 -0.024 0.000 1.163 478 A CA 1.369 53.380 52.037 -0.043 0.000 0.646 478 A CB -1.649 17.359 19.000 0.014 0.000 0.806 478 A HN 0.725 nan 8.150 nan 0.000 0.448 479 Y N -0.781 119.521 120.300 0.004 0.000 2.509 479 Y HA 0.138 4.692 4.550 0.006 0.000 0.293 479 Y C 1.616 177.522 175.900 0.010 0.000 1.133 479 Y CA 1.102 59.206 58.100 0.006 0.000 1.283 479 Y CB -0.279 38.185 38.460 0.006 0.000 1.001 479 Y HN 0.123 nan 8.280 nan 0.000 0.555 480 K N 0.737 120.885 120.400 -0.419 0.000 2.432 480 K HA 0.091 4.414 4.320 0.005 0.000 0.196 480 K C 1.546 178.094 176.600 -0.088 0.000 1.038 480 K CA 0.565 56.702 56.287 -0.249 0.000 0.986 480 K CB -0.083 32.205 32.500 -0.354 0.000 0.782 480 K HN 0.441 nan 8.250 nan 0.000 0.485 481 L N 0.579 121.764 121.223 -0.063 0.000 2.376 481 L HA -0.134 4.209 4.340 0.005 0.000 0.219 481 L C 2.258 179.132 176.870 0.007 0.000 1.133 481 L CA 0.651 55.476 54.840 -0.025 0.000 0.816 481 L CB -0.233 41.813 42.059 -0.022 0.000 0.933 481 L HN 0.121 nan 8.230 nan 0.000 0.449 482 E N 0.643 120.862 120.200 0.031 0.000 2.038 482 E HA -0.229 4.124 4.350 0.005 0.000 0.195 482 E C 2.188 178.818 176.600 0.050 0.000 1.000 482 E CA 2.335 58.766 56.400 0.053 0.000 0.803 482 E CB -0.113 29.634 29.700 0.077 0.000 0.750 482 E HN 0.480 nan 8.360 nan 0.000 0.448 483 T N -1.999 112.581 114.554 0.043 0.000 3.035 483 T HA 0.002 4.355 4.350 0.005 0.000 0.259 483 T C 1.816 176.527 174.700 0.019 0.000 1.078 483 T CA 0.541 62.664 62.100 0.037 0.000 1.132 483 T CB -0.200 68.693 68.868 0.041 0.000 0.900 483 T HN 0.031 nan 8.240 nan 0.000 0.480 484 L N 0.859 122.087 121.223 0.008 0.000 2.023 484 L HA 0.361 4.704 4.340 0.005 0.000 0.205 484 L C 1.170 178.043 176.870 0.005 0.000 1.073 484 L CA 1.008 55.849 54.840 0.002 0.000 0.745 484 L CB -0.588 41.465 42.059 -0.010 0.000 0.900 484 L HN 0.330 nan 8.230 nan 0.000 0.435 485 I N -0.246 120.326 120.570 0.003 0.000 2.648 485 I HA -0.099 4.074 4.170 0.005 0.000 0.284 485 I C 1.473 177.579 176.117 -0.018 0.000 1.153 485 I CA 0.127 61.427 61.300 -0.001 0.000 1.426 485 I CB 0.837 38.836 38.000 -0.001 0.000 1.381 485 I HN 0.135 nan 8.210 nan 0.000 0.571 486 E N 2.740 122.923 120.200 -0.028 0.000 2.045 486 E HA -0.051 4.302 4.350 0.005 0.000 0.190 486 E C 0.796 177.309 176.600 -0.145 0.000 0.968 486 E CA 0.697 57.062 56.400 -0.060 0.000 0.813 486 E CB 0.184 29.866 29.700 -0.030 0.000 0.780 486 E HN 0.655 nan 8.360 nan 0.000 0.455 487 T N -1.317 113.167 114.554 -0.117 0.000 2.904 487 T HA 0.104 4.457 4.350 0.005 0.000 0.290 487 T C 0.532 175.152 174.700 -0.134 0.000 1.018 487 T CA -0.070 61.936 62.100 -0.157 0.000 1.075 487 T CB 0.595 69.435 68.868 -0.047 0.000 0.986 487 T HN 0.227 nan 8.240 nan 0.000 0.523 488 H N 1.210 120.313 119.070 0.056 0.000 2.403 488 H HA 0.110 4.669 4.556 0.005 0.000 0.298 488 H C 2.134 177.447 175.328 -0.025 0.000 1.059 488 H CA 1.325 57.394 56.048 0.035 0.000 1.363 488 H CB 0.308 30.135 29.762 0.108 0.000 1.410 488 H HN 0.751 nan 8.280 nan 0.000 0.528 489 E N 1.183 121.490 120.200 0.178 0.000 2.153 489 E HA -0.171 4.181 4.350 0.005 0.000 0.194 489 E C 2.268 178.944 176.600 0.128 0.000 0.988 489 E CA 0.604 57.105 56.400 0.168 0.000 0.811 489 E CB 0.173 30.030 29.700 0.261 0.000 0.746 489 E HN 0.283 nan 8.360 nan 0.000 0.466 490 R N -0.491 120.059 120.500 0.084 0.000 2.153 490 R HA -0.038 4.305 4.340 0.005 0.000 0.218 490 R C 2.246 178.553 176.300 0.011 0.000 1.072 490 R CA 0.998 57.132 56.100 0.058 0.000 0.990 490 R CB -0.234 30.088 30.300 0.036 0.000 0.889 490 R HN 0.253 nan 8.270 nan 0.000 0.452 491 G N 0.065 108.865 108.800 -0.001 0.000 2.422 491 G HA2 -0.195 3.768 3.960 0.005 0.000 0.218 491 G HA3 -0.195 3.768 3.960 0.005 0.000 0.218 491 G C 1.339 176.198 174.900 -0.068 0.000 1.146 491 G CA 0.710 45.799 45.100 -0.019 0.000 0.769 491 G HN 0.189 nan 8.290 nan 0.000 0.547 492 V N 0.675 120.518 119.914 -0.119 0.000 2.427 492 V HA -0.150 3.973 4.120 0.005 0.000 0.248 492 V C 3.002 178.950 176.094 -0.244 0.000 1.051 492 V CA 2.106 64.287 62.300 -0.199 0.000 1.048 492 V CB -0.107 31.527 31.823 -0.316 0.000 0.666 492 V HN 0.486 nan 8.190 nan 0.000 0.456 493 S N -0.245 115.342 115.700 -0.189 0.000 2.355 493 S HA -0.145 4.328 4.470 0.005 0.000 0.222 493 S C 1.900 176.393 174.600 -0.178 0.000 1.031 493 S CA 1.503 59.545 58.200 -0.263 0.000 0.993 493 S CB -0.256 62.936 63.200 -0.014 0.000 0.859 493 S HN 0.393 nan 8.310 nan 0.000 0.453 494 I N 1.727 122.239 120.570 -0.098 0.000 2.202 494 I HA -0.021 4.152 4.170 0.005 0.000 0.242 494 I C 2.591 178.658 176.117 -0.082 0.000 1.091 494 I CA 1.263 62.521 61.300 -0.070 0.000 1.368 494 I CB -0.482 37.494 38.000 -0.039 0.000 1.058 494 I HN 0.262 nan 8.210 nan 0.000 0.410 495 R N 0.294 120.739 120.500 -0.091 0.000 2.127 495 R HA -0.159 4.183 4.340 0.005 0.000 0.238 495 R C 2.398 178.637 176.300 -0.102 0.000 1.134 495 R CA 1.387 57.438 56.100 -0.081 0.000 0.975 495 R CB -0.073 30.182 30.300 -0.074 0.000 0.865 495 R HN 0.250 nan 8.270 nan 0.000 0.447 496 R N -0.277 120.127 120.500 -0.159 0.000 2.073 496 R HA -0.087 4.256 4.340 0.005 0.000 0.229 496 R C 2.452 178.673 176.300 -0.131 0.000 1.120 496 R CA 1.777 57.771 56.100 -0.177 0.000 0.967 496 R CB -0.132 29.982 30.300 -0.309 0.000 0.862 496 R HN 0.363 nan 8.270 nan 0.000 0.436 497 Q N 0.370 120.096 119.800 -0.122 0.000 2.079 497 Q HA -0.118 4.225 4.340 0.005 0.000 0.200 497 Q C 2.187 178.151 176.000 -0.060 0.000 0.974 497 Q CA 1.210 56.963 55.803 -0.083 0.000 0.840 497 Q CB -0.053 28.643 28.738 -0.069 0.000 0.898 497 Q HN 0.313 nan 8.270 nan 0.000 0.430 498 L N 0.035 121.224 121.223 -0.056 0.000 2.046 498 L HA -0.199 4.144 4.340 0.005 0.000 0.208 498 L C 2.285 179.132 176.870 -0.038 0.000 1.077 498 L CA 0.587 55.403 54.840 -0.041 0.000 0.747 498 L CB -0.290 41.748 42.059 -0.035 0.000 0.896 498 L HN 0.246 nan 8.230 nan 0.000 0.432 499 L N -1.147 120.048 121.223 -0.046 0.000 2.156 499 L HA -0.111 4.231 4.340 0.005 0.000 0.208 499 L C 2.507 179.354 176.870 -0.039 0.000 1.095 499 L CA 1.499 56.315 54.840 -0.040 0.000 0.770 499 L CB -0.289 41.743 42.059 -0.046 0.000 0.914 499 L HN 0.071 nan 8.230 nan 0.000 0.439 500 S N -0.536 115.135 115.700 -0.048 0.000 2.383 500 S HA -0.120 4.352 4.470 0.005 0.000 0.227 500 S C 1.848 176.428 174.600 -0.034 0.000 1.026 500 S CA 0.949 59.122 58.200 -0.045 0.000 0.981 500 S CB -0.216 62.950 63.200 -0.056 0.000 0.818 500 S HN 0.432 nan 8.310 nan 0.000 0.472 501 K N 1.315 121.696 120.400 -0.031 0.000 2.211 501 K HA -0.009 4.314 4.320 0.005 0.000 0.203 501 K C 1.674 178.262 176.600 -0.020 0.000 1.050 501 K CA 0.836 57.108 56.287 -0.025 0.000 0.945 501 K CB -0.123 32.363 32.500 -0.023 0.000 0.732 501 K HN 0.342 nan 8.250 nan 0.000 0.451 502 K N 0.592 120.980 120.400 -0.020 0.000 2.366 502 K HA 0.084 4.407 4.320 0.005 0.000 0.198 502 K C 0.851 177.442 176.600 -0.014 0.000 1.044 502 K CA 0.169 56.447 56.287 -0.016 0.000 0.973 502 K CB 0.065 32.556 32.500 -0.015 0.000 0.767 502 K HN 0.038 nan 8.250 nan 0.000 0.475 503 L N 1.189 122.402 121.223 -0.017 0.000 2.436 503 L HA 0.006 4.348 4.340 0.005 0.000 0.265 503 L C 1.766 178.629 176.870 -0.012 0.000 1.168 503 L CA -0.247 54.585 54.840 -0.014 0.000 0.815 503 L CB 1.140 43.188 42.059 -0.017 0.000 1.109 503 L HN 0.145 nan 8.230 nan 0.000 0.462 504 S N -0.393 115.302 115.700 -0.009 0.000 2.428 504 S HA -0.038 4.434 4.470 0.005 0.000 0.230 504 S C 0.730 175.326 174.600 -0.006 0.000 1.014 504 S CA 0.422 58.618 58.200 -0.007 0.000 0.957 504 S CB 0.060 63.258 63.200 -0.004 0.000 0.784 504 S HN 0.586 nan 8.310 nan 0.000 0.499 505 E N 2.078 122.274 120.200 -0.007 0.000 2.183 505 E HA 0.425 4.777 4.350 0.005 0.000 0.250 505 E C -2.374 174.218 176.600 -0.013 0.000 0.901 505 E CA -2.922 53.474 56.400 -0.006 0.000 0.741 505 E CB 1.542 31.241 29.700 -0.001 0.000 1.182 505 E HN 0.125 nan 8.360 nan 0.000 0.425 506 P HA -0.081 nan 4.420 nan 0.000 0.228 506 P C 0.713 177.993 177.300 -0.033 0.000 1.151 506 P CA 0.773 63.858 63.100 -0.025 0.000 0.770 506 P CB 0.313 31.999 31.700 -0.023 0.000 0.786 507 S N -2.749 112.932 115.700 -0.031 0.000 2.660 507 S HA 0.169 4.642 4.470 0.005 0.000 0.227 507 S C 1.550 176.124 174.600 -0.043 0.000 0.948 507 S CA -0.179 57.994 58.200 -0.046 0.000 0.948 507 S CB -0.827 62.349 63.200 -0.041 0.000 0.779 507 S HN -0.084 nan 8.310 nan 0.000 0.487 508 S N 2.104 117.787 115.700 -0.028 0.000 2.382 508 S HA 0.119 4.592 4.470 0.005 0.000 0.228 508 S C 1.457 176.047 174.600 -0.017 0.000 1.027 508 S CA 0.997 59.191 58.200 -0.011 0.000 0.991 508 S CB -0.394 62.801 63.200 -0.009 0.000 0.823 508 S HN 0.593 nan 8.310 nan 0.000 0.469 509 L N 1.473 122.670 121.223 -0.044 0.000 2.599 509 L HA 0.083 4.426 4.340 0.005 0.000 0.230 509 L C 2.392 179.216 176.870 -0.077 0.000 1.141 509 L CA 0.183 54.992 54.840 -0.052 0.000 0.877 509 L CB -0.483 41.532 42.059 -0.073 0.000 1.009 509 L HN 0.383 nan 8.230 nan 0.000 0.447 510 Q N 0.739 120.453 119.800 -0.143 0.000 2.118 510 Q HA -0.255 4.088 4.340 0.005 0.000 0.211 510 Q C 1.357 177.152 176.000 -0.341 0.000 0.998 510 Q CA 2.239 57.856 55.803 -0.310 0.000 0.872 510 Q CB -0.096 28.316 28.738 -0.543 0.000 0.925 510 Q HN 0.584 nan 8.270 nan 0.000 0.414 511 Y N -0.700 119.599 120.300 -0.002 0.000 2.457 511 Y HA 0.156 4.709 4.550 0.004 0.000 0.263 511 Y C 0.020 175.899 175.900 -0.035 0.000 1.164 511 Y CA -0.864 57.229 58.100 -0.011 0.000 1.274 511 Y CB 0.682 39.136 38.460 -0.011 0.000 1.097 511 Y HN 0.126 nan 8.280 nan 0.000 0.523 512 L N 4.813 126.071 121.223 0.058 0.000 2.385 512 L HA 0.310 4.653 4.340 0.005 0.000 0.281 512 L C -2.387 174.450 176.870 -0.055 0.000 1.106 512 L CA -2.191 52.636 54.840 -0.021 0.000 0.856 512 L CB 0.070 42.111 42.059 -0.031 0.000 1.186 512 L HN -0.156 nan 8.230 nan 0.000 0.453 513 P HA 0.123 nan 4.420 nan 0.000 0.274 513 P C -0.989 176.092 177.300 -0.365 0.000 1.231 513 P CA 0.165 63.086 63.100 -0.297 0.000 0.790 513 P CB 0.676 32.084 31.700 -0.486 0.000 0.951 514 Y N -0.800 119.403 120.300 -0.162 0.000 2.449 514 Y HA 0.403 4.955 4.550 0.005 0.000 0.278 514 Y C 0.645 176.815 175.900 0.451 0.000 1.066 514 Y CA -0.654 57.547 58.100 0.168 0.000 1.166 514 Y CB 0.010 38.550 38.460 0.133 0.000 1.346 514 Y HN 0.001 nan 8.280 nan 0.000 0.562 515 R N 2.853 123.126 120.500 -0.379 0.000 2.594 515 R HA 0.093 4.436 4.340 0.005 0.000 0.272 515 R C -0.585 175.780 176.300 0.107 0.000 1.074 515 R CA 0.539 56.486 56.100 -0.255 0.000 1.105 515 R CB 0.026 30.091 30.300 -0.391 0.000 1.008 515 R HN 0.301 nan 8.270 nan 0.000 0.472 516 D N 0.811 121.276 120.400 0.108 0.000 2.705 516 D HA -0.256 4.387 4.640 0.005 0.000 0.240 516 D C -1.125 175.223 176.300 0.081 0.000 1.137 516 D CA 1.257 55.307 54.000 0.083 0.000 0.677 516 D CB -1.067 39.758 40.800 0.042 0.000 1.049 516 D HN 0.429 nan 8.370 nan 0.000 0.427 517 Y N 0.354 120.594 120.300 -0.100 0.000 2.512 517 Y HA 0.379 4.932 4.550 0.005 0.000 0.348 517 Y C -0.291 175.358 175.900 -0.419 0.000 0.990 517 Y CA -1.345 56.527 58.100 -0.380 0.000 1.033 517 Y CB 1.248 39.323 38.460 -0.641 0.000 1.259 517 Y HN -0.157 nan 8.280 nan 0.000 0.461 518 N N 4.511 122.516 118.700 -1.159 0.000 2.466 518 N HA 0.017 4.760 4.740 0.005 0.000 0.263 518 N C -0.308 174.784 175.510 -0.697 0.000 1.178 518 N CA 0.559 53.174 53.050 -0.725 0.000 0.983 518 N CB -0.212 37.928 38.487 -0.578 0.000 1.331 518 N HN 0.770 nan 8.380 nan 0.000 0.500 519 Y N 0.406 120.638 120.300 -0.113 0.000 2.544 519 Y HA -0.093 4.459 4.550 0.004 0.000 0.286 519 Y C 2.406 178.195 175.900 -0.185 0.000 1.141 519 Y CA 0.448 58.542 58.100 -0.011 0.000 1.299 519 Y CB 0.246 38.772 38.460 0.110 0.000 1.030 519 Y HN 0.542 nan 8.280 nan 0.000 0.543 520 S N 0.045 115.713 115.700 -0.054 0.000 2.383 520 S HA -0.176 4.296 4.470 0.005 0.000 0.227 520 S C 1.759 176.299 174.600 -0.100 0.000 1.026 520 S CA 1.079 59.201 58.200 -0.130 0.000 0.981 520 S CB -0.799 62.432 63.200 0.051 0.000 0.818 520 S HN 0.497 nan 8.310 nan 0.000 0.472 521 L N 0.946 122.116 121.223 -0.089 0.000 2.217 521 L HA 0.063 4.406 4.340 0.005 0.000 0.211 521 L C 2.425 179.275 176.870 -0.033 0.000 1.107 521 L CA 0.472 55.272 54.840 -0.066 0.000 0.783 521 L CB -0.358 41.646 42.059 -0.092 0.000 0.919 521 L HN 0.247 nan 8.230 nan 0.000 0.442 522 V N -1.304 118.605 119.914 -0.008 0.000 2.649 522 V HA -0.060 4.062 4.120 0.005 0.000 0.248 522 V C 1.104 177.223 176.094 0.041 0.000 1.054 522 V CA 0.533 62.870 62.300 0.062 0.000 1.073 522 V CB -0.211 31.725 31.823 0.188 0.000 0.699 522 V HN 0.238 nan 8.190 nan 0.000 0.463 523 M N 0.950 120.538 119.600 -0.021 0.000 2.184 523 M HA 0.477 4.959 4.480 0.005 0.000 0.351 523 M C 1.095 177.382 176.300 -0.022 0.000 1.395 523 M CA 0.986 56.257 55.300 -0.048 0.000 1.117 523 M CB 0.171 32.644 32.600 -0.211 0.000 1.708 523 M HN 0.322 nan 8.290 nan 0.000 0.468 524 G N 2.844 111.650 108.800 0.009 0.000 2.148 524 G HA2 -0.143 3.820 3.960 0.005 0.000 0.254 524 G HA3 -0.143 3.820 3.960 0.005 0.000 0.254 524 G C 0.396 175.306 174.900 0.016 0.000 0.981 524 G CA 0.438 45.548 45.100 0.017 0.000 0.670 524 G HN 1.151 nan 8.290 nan 0.000 0.528 525 A N -2.934 119.896 122.820 0.017 0.000 2.377 525 A HA 0.522 4.845 4.320 0.005 0.000 0.174 525 A C 1.481 179.079 177.584 0.023 0.000 1.663 525 A CA 1.655 53.702 52.037 0.016 0.000 1.219 525 A CB -0.125 18.880 19.000 0.009 0.000 1.499 525 A HN 0.945 nan 8.150 nan 0.000 0.481 526 C N -1.612 117.709 119.300 0.034 0.000 3.685 526 C HA 0.568 5.030 4.460 0.005 0.000 0.513 526 C C 0.351 175.374 174.990 0.055 0.000 1.448 526 C CA 0.105 59.149 59.018 0.044 0.000 2.275 526 C CB -0.177 27.594 27.740 0.052 0.000 3.373 526 C HN 0.682 nan 8.230 nan 0.000 0.627 527 C N 1.338 120.676 119.300 0.063 0.000 3.241 527 C HA 0.613 5.076 4.460 0.005 0.000 0.348 527 C C -1.921 173.107 174.990 0.064 0.000 1.180 527 C CA -0.177 58.882 59.018 0.069 0.000 1.273 527 C CB 1.004 28.801 27.740 0.096 0.000 1.620 527 C HN 0.529 nan 8.230 nan 0.000 0.510 528 E N 1.924 122.155 120.200 0.051 0.000 2.339 528 E HA 0.562 4.915 4.350 0.005 0.000 0.262 528 E C -0.299 176.324 176.600 0.037 0.000 0.934 528 E CA -0.458 55.968 56.400 0.042 0.000 0.802 528 E CB 0.603 30.323 29.700 0.033 0.000 1.275 528 E HN 0.602 nan 8.360 nan 0.000 0.427 529 N N -0.605 118.112 118.700 0.028 0.000 2.725 529 N HA -0.145 4.598 4.740 0.005 0.000 0.251 529 N C -0.998 174.519 175.510 0.011 0.000 1.031 529 N CA 0.429 53.489 53.050 0.016 0.000 0.720 529 N CB -1.561 36.935 38.487 0.015 0.000 0.930 529 N HN 0.185 nan 8.380 nan 0.000 0.543 530 V N 1.371 121.292 119.914 0.013 0.000 2.508 530 V HA 0.121 4.244 4.120 0.005 0.000 0.281 530 V C 1.854 177.934 176.094 -0.024 0.000 1.041 530 V CA 0.026 62.343 62.300 0.028 0.000 1.016 530 V CB 0.911 32.779 31.823 0.075 0.000 0.984 530 V HN 0.391 nan 8.190 nan 0.000 0.478 531 I N 1.738 122.308 120.570 -0.000 0.000 4.050 531 I HA 0.776 4.949 4.170 0.005 0.000 0.327 531 I C 0.641 176.754 176.117 -0.006 0.000 1.473 531 I CA 0.223 61.492 61.300 -0.051 0.000 1.124 531 I CB 0.380 38.346 38.000 -0.057 0.000 1.129 531 I HN 0.735 nan 8.210 nan 0.000 0.428 532 G N 1.522 110.399 108.800 0.128 0.000 2.302 532 G HA2 0.136 4.099 3.960 0.005 0.000 0.264 532 G HA3 0.136 4.099 3.960 0.005 0.000 0.264 532 G C -1.711 173.303 174.900 0.191 0.000 1.335 532 G CA -0.317 44.908 45.100 0.208 0.000 0.982 532 G HN 0.455 nan 8.290 nan 0.000 0.473 533 Y N -2.584 117.712 120.300 -0.005 0.000 2.609 533 Y HA 0.880 5.433 4.550 0.004 0.000 0.342 533 Y C -0.420 175.430 175.900 -0.082 0.000 1.058 533 Y CA -1.899 56.108 58.100 -0.156 0.000 1.055 533 Y CB 2.018 40.174 38.460 -0.507 0.000 1.292 533 Y HN 0.766 nan 8.280 nan 0.000 0.476 534 M N 3.865 123.523 119.600 0.096 0.000 2.044 534 M HA 0.566 5.049 4.480 0.005 0.000 0.333 534 M C -3.003 173.366 176.300 0.114 0.000 1.004 534 M CA -3.016 52.316 55.300 0.053 0.000 0.954 534 M CB 0.765 33.386 32.600 0.034 0.000 1.468 534 M HN 0.478 nan 8.290 nan 0.000 0.414 535 P HA 0.280 nan 4.420 nan 0.000 0.276 535 P C -1.173 176.167 177.300 0.067 0.000 1.253 535 P CA -0.103 63.071 63.100 0.123 0.000 0.766 535 P CB 0.178 31.956 31.700 0.130 0.000 0.845 536 I N 5.307 125.911 120.570 0.056 0.000 2.355 536 I HA 0.288 4.461 4.170 0.005 0.000 0.288 536 I C -2.073 174.065 176.117 0.036 0.000 0.999 536 I CA -3.038 58.286 61.300 0.040 0.000 1.163 536 I CB 0.826 38.848 38.000 0.037 0.000 1.316 536 I HN 0.150 nan 8.210 nan 0.000 0.454 537 P HA 0.097 nan 4.420 nan 0.000 0.265 537 P C -0.526 176.789 177.300 0.025 0.000 1.187 537 P CA -0.021 63.095 63.100 0.026 0.000 0.766 537 P CB 0.658 32.370 31.700 0.021 0.000 0.820 538 V N 2.852 122.780 119.914 0.024 0.000 2.409 538 V HA 0.640 4.762 4.120 0.005 0.000 0.291 538 V C 0.742 176.849 176.094 0.022 0.000 1.020 538 V CA -0.287 62.027 62.300 0.024 0.000 0.848 538 V CB 1.462 33.298 31.823 0.023 0.000 0.990 538 V HN 0.780 nan 8.190 nan 0.000 0.430 539 G N 2.482 111.295 108.800 0.022 0.000 2.597 539 G HA2 0.675 4.638 3.960 0.005 0.000 0.317 539 G HA3 0.675 4.638 3.960 0.005 0.000 0.317 539 G C -1.353 173.561 174.900 0.023 0.000 1.230 539 G CA -0.733 44.380 45.100 0.021 0.000 0.996 539 G HN 0.657 nan 8.290 nan 0.000 0.490 540 V N -0.280 119.649 119.914 0.024 0.000 2.588 540 V HA 0.766 4.889 4.120 0.005 0.000 0.304 540 V C -0.370 175.742 176.094 0.029 0.000 1.042 540 V CA -0.544 61.773 62.300 0.028 0.000 0.877 540 V CB 1.394 33.234 31.823 0.028 0.000 0.996 540 V HN 1.288 nan 8.190 nan 0.000 0.425 541 A N 4.772 127.612 122.820 0.033 0.000 2.273 541 A HA 1.007 5.330 4.320 0.005 0.000 0.315 541 A C 0.154 177.764 177.584 0.043 0.000 1.256 541 A CA 0.290 52.347 52.037 0.034 0.000 0.851 541 A CB 0.959 19.977 19.000 0.031 0.000 1.172 541 A HN 1.928 nan 8.150 nan 0.000 0.508 542 G N 1.924 110.748 108.800 0.040 0.000 2.349 542 G HA2 0.617 4.580 3.960 0.005 0.000 0.294 542 G HA3 0.617 4.580 3.960 0.005 0.000 0.294 542 G C -3.447 171.472 174.900 0.032 0.000 1.380 542 G CA -0.631 44.497 45.100 0.047 0.000 0.811 542 G HN 0.555 nan 8.290 nan 0.000 0.519 543 P HA 0.436 nan 4.420 nan 0.000 0.279 543 P C -0.766 176.566 177.300 0.054 0.000 1.239 543 P CA -0.401 62.721 63.100 0.036 0.000 0.789 543 P CB 1.802 33.506 31.700 0.008 0.000 0.933 544 L N 4.616 125.898 121.223 0.099 0.000 2.255 544 L HA 0.282 4.625 4.340 0.005 0.000 0.289 544 L C -0.681 176.273 176.870 0.140 0.000 1.046 544 L CA -0.416 54.498 54.840 0.122 0.000 0.816 544 L CB -0.114 42.040 42.059 0.158 0.000 1.197 544 L HN 0.361 nan 8.230 nan 0.000 0.427 545 C N 6.350 125.699 119.300 0.083 0.000 2.256 545 C HA 0.578 5.041 4.460 0.005 0.000 0.333 545 C C -0.085 174.960 174.990 0.091 0.000 1.183 545 C CA -0.703 58.349 59.018 0.056 0.000 1.692 545 C CB -0.761 26.993 27.740 0.024 0.000 2.274 545 C HN 0.702 nan 8.230 nan 0.000 0.509 546 L N 4.489 125.799 121.223 0.144 0.000 2.441 546 L HA 0.440 4.783 4.340 0.005 0.000 0.270 546 L C -0.404 176.570 176.870 0.173 0.000 0.973 546 L CA 0.510 55.460 54.840 0.183 0.000 0.842 546 L CB 0.770 42.999 42.059 0.284 0.000 1.239 546 L HN 0.714 nan 8.230 nan 0.000 0.406 547 D N 4.513 124.974 120.400 0.102 0.000 2.697 547 D HA -0.235 4.407 4.640 0.005 0.000 0.238 547 D C 0.370 176.700 176.300 0.050 0.000 1.152 547 D CA 1.211 55.257 54.000 0.077 0.000 0.666 547 D CB -0.421 40.436 40.800 0.095 0.000 1.037 547 D HN 0.974 nan 8.370 nan 0.000 0.423 548 E N -2.557 117.657 120.200 0.024 0.000 3.673 548 E HA -0.277 4.076 4.350 0.005 0.000 0.309 548 E C 0.210 176.778 176.600 -0.054 0.000 0.819 548 E CA 1.335 57.729 56.400 -0.009 0.000 1.111 548 E CB -0.637 29.060 29.700 -0.005 0.000 1.561 548 E HN 0.539 nan 8.360 nan 0.000 0.450 549 K N 0.412 120.760 120.400 -0.087 0.000 2.258 549 K HA 0.549 4.872 4.320 0.005 0.000 0.236 549 K C -0.282 176.104 176.600 -0.357 0.000 1.008 549 K CA -0.607 55.515 56.287 -0.276 0.000 0.869 549 K CB 1.447 33.693 32.500 -0.424 0.000 1.171 549 K HN -0.038 nan 8.250 nan 0.000 0.447 550 E N 1.158 121.044 120.200 -0.524 0.000 2.224 550 E HA 0.334 4.687 4.350 0.005 0.000 0.265 550 E C -1.398 174.878 176.600 -0.540 0.000 0.878 550 E CA -0.506 55.675 56.400 -0.365 0.000 0.759 550 E CB 1.359 30.954 29.700 -0.176 0.000 1.164 550 E HN 0.266 nan 8.360 nan 0.000 0.414 551 F N 1.502 121.453 119.950 0.001 0.000 2.520 551 F HA 0.270 4.800 4.527 0.005 0.000 0.322 551 F C 0.280 176.081 175.800 0.002 0.000 1.103 551 F CA -1.058 56.943 58.000 0.001 0.000 0.926 551 F CB 1.687 40.688 39.000 0.001 0.000 1.154 551 F HN 0.108 nan 8.300 nan 0.000 0.453 552 Q N 3.213 123.121 119.800 0.182 0.000 2.368 552 Q HA 0.381 4.723 4.340 0.005 0.000 0.256 552 Q C -0.772 175.295 176.000 0.110 0.000 0.980 552 Q CA -0.519 55.350 55.803 0.110 0.000 0.887 552 Q CB 2.019 30.796 28.738 0.066 0.000 1.221 552 Q HN 0.394 nan 8.270 nan 0.000 0.458 553 V N 5.711 125.676 119.914 0.085 0.000 2.348 553 V HA 0.280 4.403 4.120 0.005 0.000 0.270 553 V C -1.956 174.161 176.094 0.039 0.000 1.037 553 V CA -1.700 60.633 62.300 0.056 0.000 0.872 553 V CB 1.073 32.919 31.823 0.039 0.000 1.002 553 V HN 0.559 nan 8.190 nan 0.000 0.464 554 P HA 0.364 nan 4.420 nan 0.000 0.275 554 P C -0.887 176.430 177.300 0.027 0.000 1.227 554 P CA -0.312 62.805 63.100 0.028 0.000 0.781 554 P CB 0.921 32.636 31.700 0.025 0.000 0.906 555 M N 2.182 121.798 119.600 0.027 0.000 2.122 555 M HA 0.388 4.871 4.480 0.005 0.000 0.269 555 M C -0.481 175.835 176.300 0.028 0.000 0.954 555 M CA -0.591 54.725 55.300 0.027 0.000 0.998 555 M CB 2.225 34.838 32.600 0.023 0.000 1.755 555 M HN 0.275 nan 8.290 nan 0.000 0.459 556 A N 2.524 125.363 122.820 0.032 0.000 2.343 556 A HA 0.658 4.981 4.320 0.005 0.000 0.305 556 A C -0.035 177.566 177.584 0.028 0.000 1.308 556 A CA 0.026 52.081 52.037 0.031 0.000 0.949 556 A CB 0.239 19.261 19.000 0.036 0.000 1.148 556 A HN 0.717 nan 8.150 nan 0.000 0.545 557 T N 0.264 114.833 114.554 0.024 0.000 2.821 557 T HA 0.561 4.914 4.350 0.005 0.000 0.306 557 T C 0.506 175.217 174.700 0.018 0.000 1.313 557 T CA 0.348 62.460 62.100 0.020 0.000 1.012 557 T CB 1.478 70.358 68.868 0.020 0.000 1.298 557 T HN 0.934 nan 8.240 nan 0.000 0.502 558 T N -0.742 113.821 114.554 0.015 0.000 3.145 558 T HA 0.379 4.731 4.350 0.005 0.000 0.281 558 T C 0.176 174.880 174.700 0.008 0.000 1.003 558 T CA -0.337 61.769 62.100 0.011 0.000 0.901 558 T CB -0.041 68.832 68.868 0.009 0.000 1.112 558 T HN 0.575 nan 8.240 nan 0.000 0.535 559 E N 1.488 121.694 120.200 0.010 0.000 2.130 559 E HA 0.521 4.874 4.350 0.005 0.000 0.284 559 E C 0.597 177.202 176.600 0.008 0.000 1.018 559 E CA -0.773 55.632 56.400 0.008 0.000 0.817 559 E CB 0.491 30.199 29.700 0.013 0.000 1.078 559 E HN 0.472 nan 8.360 nan 0.000 0.396 560 G N 2.615 111.417 108.800 0.003 0.000 2.432 560 G HA2 0.052 4.014 3.960 0.005 0.000 0.239 560 G HA3 0.052 4.014 3.960 0.005 0.000 0.239 560 G C 0.522 175.423 174.900 0.001 0.000 1.291 560 G CA -0.015 45.086 45.100 0.002 0.000 0.863 560 G HN 0.956 nan 8.290 nan 0.000 0.560 561 C N 0.895 120.198 119.300 0.004 0.000 4.784 561 C HA -0.173 4.290 4.460 0.005 0.000 0.261 561 C C 2.217 177.214 174.990 0.012 0.000 1.492 561 C CA 0.483 59.502 59.018 0.003 0.000 1.622 561 C CB -2.286 25.449 27.740 -0.008 0.000 1.855 561 C HN 0.825 nan 8.230 nan 0.000 0.662 562 L N 1.156 122.392 121.223 0.023 0.000 2.072 562 L HA 0.028 4.371 4.340 0.005 0.000 0.205 562 L C 2.260 179.159 176.870 0.049 0.000 1.079 562 L CA 2.424 57.293 54.840 0.048 0.000 0.752 562 L CB -0.493 41.598 42.059 0.053 0.000 0.906 562 L HN 0.300 nan 8.230 nan 0.000 0.436 563 V N 0.063 119.997 119.914 0.033 0.000 2.427 563 V HA -0.202 3.921 4.120 0.005 0.000 0.248 563 V C 2.769 178.880 176.094 0.028 0.000 1.051 563 V CA 1.445 63.763 62.300 0.030 0.000 1.048 563 V CB -1.296 30.541 31.823 0.024 0.000 0.666 563 V HN 0.572 nan 8.190 nan 0.000 0.456 564 A N -0.571 122.262 122.820 0.023 0.000 1.898 564 A HA -0.203 4.120 4.320 0.005 0.000 0.216 564 A C 2.560 180.157 177.584 0.021 0.000 1.181 564 A CA 2.075 54.123 52.037 0.019 0.000 0.620 564 A CB -0.726 18.282 19.000 0.012 0.000 0.819 564 A HN 0.475 nan 8.150 nan 0.000 0.442 565 S N -0.800 114.914 115.700 0.024 0.000 2.356 565 S HA -0.143 4.329 4.470 0.005 0.000 0.223 565 S C 2.052 176.679 174.600 0.045 0.000 1.032 565 S CA 2.237 60.453 58.200 0.026 0.000 1.005 565 S CB -0.640 62.572 63.200 0.020 0.000 0.867 565 S HN 0.591 nan 8.310 nan 0.000 0.449 566 T N 1.871 116.459 114.554 0.058 0.000 2.788 566 T HA -0.074 4.279 4.350 0.005 0.000 0.268 566 T C 1.750 176.471 174.700 0.036 0.000 1.044 566 T CA 1.578 63.710 62.100 0.053 0.000 1.139 566 T CB -0.679 68.215 68.868 0.043 0.000 0.867 566 T HN 0.532 nan 8.240 nan 0.000 0.454 567 N N 0.962 119.681 118.700 0.031 0.000 2.188 567 N HA -0.061 4.682 4.740 0.005 0.000 0.184 567 N C 1.900 177.424 175.510 0.023 0.000 1.018 567 N CA 0.966 54.032 53.050 0.027 0.000 0.858 567 N CB -0.137 38.364 38.487 0.024 0.000 0.989 567 N HN 0.300 nan 8.380 nan 0.000 0.426 568 R N -0.581 119.932 120.500 0.022 0.000 2.092 568 R HA -0.019 4.324 4.340 0.005 0.000 0.231 568 R C 2.032 178.343 176.300 0.019 0.000 1.119 568 R CA 1.432 57.543 56.100 0.018 0.000 0.970 568 R CB -0.585 29.723 30.300 0.014 0.000 0.864 568 R HN 0.308 nan 8.270 nan 0.000 0.440 569 G N 0.056 108.870 108.800 0.023 0.000 2.422 569 G HA2 -0.248 3.715 3.960 0.005 0.000 0.218 569 G HA3 -0.248 3.715 3.960 0.005 0.000 0.218 569 G C 1.483 176.395 174.900 0.019 0.000 1.140 569 G CA 0.850 45.963 45.100 0.022 0.000 0.775 569 G HN 0.406 nan 8.290 nan 0.000 0.545 570 C N -0.086 119.228 119.300 0.023 0.000 2.446 570 C HA 0.062 4.525 4.460 0.005 0.000 0.277 570 C C 2.829 177.833 174.990 0.022 0.000 1.275 570 C CA 0.918 59.951 59.018 0.026 0.000 1.727 570 C CB -0.579 27.180 27.740 0.033 0.000 2.010 570 C HN 0.474 nan 8.230 nan 0.000 0.486 571 R N 1.835 122.347 120.500 0.019 0.000 2.096 571 R HA -0.021 4.322 4.340 0.005 0.000 0.235 571 R C 2.042 178.350 176.300 0.014 0.000 1.127 571 R CA 2.038 58.148 56.100 0.016 0.000 0.968 571 R CB -0.756 29.553 30.300 0.015 0.000 0.861 571 R HN 0.447 nan 8.270 nan 0.000 0.440 572 A N -0.018 122.810 122.820 0.013 0.000 1.968 572 A HA 0.003 4.326 4.320 0.005 0.000 0.217 572 A C 2.254 179.844 177.584 0.010 0.000 1.169 572 A CA 1.257 53.301 52.037 0.011 0.000 0.638 572 A CB -0.423 18.583 19.000 0.010 0.000 0.812 572 A HN 0.345 nan 8.150 nan 0.000 0.446 573 I N -0.328 120.249 120.570 0.011 0.000 2.252 573 I HA -0.168 4.004 4.170 0.005 0.000 0.245 573 I C 2.651 178.777 176.117 0.015 0.000 1.102 573 I CA 1.144 62.450 61.300 0.011 0.000 1.385 573 I CB -0.402 37.606 38.000 0.013 0.000 1.064 573 I HN 0.385 nan 8.210 nan 0.000 0.414 574 G N 0.652 109.462 108.800 0.016 0.000 2.408 574 G HA2 -0.151 3.811 3.960 0.005 0.000 0.217 574 G HA3 -0.151 3.811 3.960 0.005 0.000 0.217 574 G C 1.624 176.531 174.900 0.012 0.000 1.150 574 G CA 0.332 45.440 45.100 0.014 0.000 0.776 574 G HN 0.284 nan 8.290 nan 0.000 0.542 575 L N 0.780 122.010 121.223 0.011 0.000 2.552 575 L HA 0.173 4.516 4.340 0.005 0.000 0.227 575 L C 2.430 179.307 176.870 0.012 0.000 1.146 575 L CA 0.426 55.273 54.840 0.011 0.000 0.858 575 L CB 0.206 42.271 42.059 0.010 0.000 0.969 575 L HN 0.301 nan 8.230 nan 0.000 0.451 576 G N -1.469 107.339 108.800 0.014 0.000 3.393 576 G HA2 0.356 4.319 3.960 0.005 0.000 0.255 576 G HA3 0.356 4.319 3.960 0.005 0.000 0.255 576 G C 1.076 175.988 174.900 0.019 0.000 1.097 576 G CA 0.382 45.492 45.100 0.017 0.000 0.780 576 G HN 0.361 nan 8.290 nan 0.000 0.540 577 G N -1.091 107.719 108.800 0.017 0.000 2.131 577 G HA2 0.324 4.287 3.960 0.005 0.000 0.223 577 G HA3 0.324 4.287 3.960 0.005 0.000 0.223 577 G C 0.877 175.788 174.900 0.020 0.000 0.990 577 G CA 0.423 45.533 45.100 0.018 0.000 0.671 577 G HN 2.088 nan 8.290 nan 0.000 0.521 578 G N -1.359 107.453 108.800 0.020 0.000 2.781 578 G HA2 0.469 4.432 3.960 0.005 0.000 0.683 578 G HA3 0.469 4.432 3.960 0.005 0.000 0.683 578 G C 0.169 175.085 174.900 0.026 0.000 1.390 578 G CA 0.746 45.860 45.100 0.025 0.000 0.850 578 G HN 2.237 nan 8.290 nan 0.000 0.557 579 A N -0.092 122.747 122.820 0.032 0.000 2.299 579 A HA 0.983 5.306 4.320 0.005 0.000 0.332 579 A C 0.400 178.007 177.584 0.038 0.000 1.131 579 A CA 0.512 52.564 52.037 0.026 0.000 0.844 579 A CB 1.567 20.578 19.000 0.018 0.000 1.251 579 A HN 2.026 nan 8.150 nan 0.000 0.486 580 S N 0.065 115.785 115.700 0.034 0.000 2.542 580 S HA 0.800 5.273 4.470 0.005 0.000 0.293 580 S C -0.438 174.180 174.600 0.031 0.000 1.089 580 S CA -0.339 57.884 58.200 0.039 0.000 0.961 580 S CB 1.630 64.856 63.200 0.044 0.000 1.062 580 S HN 1.470 nan 8.310 nan 0.000 0.483 581 S N 1.824 117.542 115.700 0.030 0.000 2.564 581 S HA 0.814 5.287 4.470 0.005 0.000 0.274 581 S C -1.581 173.029 174.600 0.015 0.000 1.124 581 S CA -1.105 57.106 58.200 0.017 0.000 0.869 581 S CB 1.610 64.814 63.200 0.007 0.000 1.105 581 S HN 0.547 nan 8.310 nan 0.000 0.472 582 R N 0.992 121.496 120.500 0.007 0.000 2.621 582 R HA 0.515 4.858 4.340 0.005 0.000 0.284 582 R C -1.467 174.829 176.300 -0.006 0.000 0.998 582 R CA -0.716 55.386 56.100 0.003 0.000 0.895 582 R CB 1.945 32.248 30.300 0.005 0.000 1.195 582 R HN 0.632 nan 8.270 nan 0.000 0.450 583 V N 5.000 124.909 119.914 -0.008 0.000 2.455 583 V HA 0.156 4.279 4.120 0.005 0.000 0.273 583 V C 1.531 177.616 176.094 -0.015 0.000 1.045 583 V CA 0.014 62.306 62.300 -0.014 0.000 0.976 583 V CB 0.948 32.763 31.823 -0.013 0.000 0.993 583 V HN 0.630 nan 8.190 nan 0.000 0.475 584 L N 3.950 125.159 121.223 -0.023 0.000 2.408 584 L HA 0.555 4.897 4.340 0.005 0.000 0.215 584 L C 0.874 177.727 176.870 -0.029 0.000 1.081 584 L CA 0.713 55.536 54.840 -0.028 0.000 0.840 584 L CB 0.016 42.050 42.059 -0.042 0.000 1.002 584 L HN 0.732 nan 8.230 nan 0.000 0.468 585 A N -0.811 121.992 122.820 -0.027 0.000 2.612 585 A HA 0.638 4.961 4.320 0.005 0.000 0.293 585 A C -1.940 175.635 177.584 -0.015 0.000 1.075 585 A CA -0.383 51.641 52.037 -0.023 0.000 0.680 585 A CB 1.871 20.851 19.000 -0.034 0.000 1.279 585 A HN -0.050 nan 8.150 nan 0.000 0.411 586 D N -0.363 120.034 120.400 -0.006 0.000 2.764 586 D HA 0.560 5.203 4.640 0.005 0.000 0.227 586 D C -0.589 175.720 176.300 0.014 0.000 1.347 586 D CA 0.946 54.946 54.000 0.000 0.000 0.953 586 D CB 1.598 42.396 40.800 -0.003 0.000 1.476 586 D HN 1.549 nan 8.370 nan 0.000 0.585 587 G N 2.520 111.333 108.800 0.020 0.000 1.895 587 G HA2 0.344 4.307 3.960 0.005 0.000 0.302 587 G HA3 0.344 4.307 3.960 0.005 0.000 0.302 587 G C -0.761 174.169 174.900 0.048 0.000 1.691 587 G CA -0.910 44.215 45.100 0.042 0.000 0.929 587 G HN 0.357 nan 8.290 nan 0.000 0.629 588 M N 2.506 122.146 119.600 0.067 0.000 2.245 588 M HA 0.661 5.144 4.480 0.005 0.000 0.330 588 M C 0.876 177.239 176.300 0.105 0.000 1.098 588 M CA -0.010 55.336 55.300 0.076 0.000 1.172 588 M CB 0.671 33.318 32.600 0.080 0.000 1.467 588 M HN 0.848 nan 8.290 nan 0.000 0.454 589 T N 1.899 116.512 114.554 0.098 0.000 2.916 589 T HA 0.877 5.229 4.350 0.005 0.000 0.292 589 T C -0.920 173.873 174.700 0.154 0.000 1.055 589 T CA -1.032 61.144 62.100 0.128 0.000 1.009 589 T CB 1.714 70.624 68.868 0.070 0.000 1.118 589 T HN 0.747 nan 8.240 nan 0.000 0.497 590 R N -0.069 120.565 120.500 0.222 0.000 2.564 590 R HA 0.669 5.012 4.340 0.005 0.000 0.284 590 R C -0.443 176.049 176.300 0.320 0.000 1.031 590 R CA -0.470 55.766 56.100 0.226 0.000 0.904 590 R CB 1.707 32.126 30.300 0.198 0.000 1.199 590 R HN 1.112 nan 8.270 nan 0.000 0.443 591 G N 5.146 114.123 108.800 0.295 0.000 4.487 591 G HA2 0.324 4.287 3.960 0.005 0.000 0.339 591 G HA3 0.324 4.287 3.960 0.005 0.000 0.339 591 G C -2.466 172.658 174.900 0.374 0.000 1.482 591 G CA -1.199 44.138 45.100 0.394 0.000 1.069 591 G HN 0.469 nan 8.290 nan 0.000 0.515 592 P HA 0.145 nan 4.420 nan 0.000 0.271 592 P C -0.223 177.181 177.300 0.173 0.000 1.238 592 P CA -0.141 63.097 63.100 0.230 0.000 0.794 592 P CB 2.082 33.909 31.700 0.213 0.000 0.959 593 V N 2.079 122.022 119.914 0.049 0.000 2.487 593 V HA 0.447 4.570 4.120 0.005 0.000 0.298 593 V C -0.332 175.655 176.094 -0.178 0.000 1.028 593 V CA -0.783 61.397 62.300 -0.199 0.000 0.860 593 V CB 1.513 33.188 31.823 -0.247 0.000 0.991 593 V HN 0.446 nan 8.190 nan 0.000 0.427 594 V N 5.162 124.935 119.914 -0.236 0.000 2.815 594 V HA 0.773 4.896 4.120 0.005 0.000 0.314 594 V C -0.498 175.471 176.094 -0.209 0.000 1.064 594 V CA -0.964 61.234 62.300 -0.171 0.000 0.952 594 V CB 2.029 33.783 31.823 -0.116 0.000 1.020 594 V HN 0.918 nan 8.190 nan 0.000 0.439 595 R N 2.717 123.126 120.500 -0.152 0.000 2.637 595 R HA 0.789 5.131 4.340 0.005 0.000 0.291 595 R C -1.511 174.725 176.300 -0.106 0.000 0.963 595 R CA -0.715 55.306 56.100 -0.132 0.000 0.901 595 R CB 2.051 32.291 30.300 -0.098 0.000 1.160 595 R HN 0.643 nan 8.270 nan 0.000 0.457 596 L N 2.260 123.424 121.223 -0.099 0.000 2.304 596 L HA 0.443 4.785 4.340 0.005 0.000 0.268 596 L C -1.649 175.192 176.870 -0.048 0.000 1.010 596 L CA -2.031 52.765 54.840 -0.074 0.000 0.813 596 L CB 1.580 43.580 42.059 -0.098 0.000 1.315 596 L HN 0.375 nan 8.230 nan 0.000 0.445 597 P HA -0.055 nan 4.420 nan 0.000 0.218 597 P C -0.343 176.947 177.300 -0.017 0.000 1.148 597 P CA 1.252 64.344 63.100 -0.015 0.000 0.822 597 P CB 0.283 31.982 31.700 -0.001 0.000 0.784 598 R N -2.530 117.957 120.500 -0.022 0.000 2.808 598 R HA 0.539 4.881 4.340 0.005 0.000 0.272 598 R C 0.907 177.188 176.300 -0.032 0.000 0.995 598 R CA -0.519 55.569 56.100 -0.020 0.000 0.917 598 R CB 0.650 30.944 30.300 -0.009 0.000 1.217 598 R HN -0.165 nan 8.270 nan 0.000 0.471 599 A N 0.497 123.301 122.820 -0.026 0.000 1.978 599 A HA -0.170 4.153 4.320 0.005 0.000 0.220 599 A C 1.877 179.443 177.584 -0.030 0.000 1.170 599 A CA 1.862 53.881 52.037 -0.030 0.000 0.636 599 A CB -0.697 18.292 19.000 -0.018 0.000 0.810 599 A HN 0.735 nan 8.150 nan 0.000 0.448 600 C N -0.329 118.960 119.300 -0.019 0.000 2.425 600 C HA -0.090 4.373 4.460 0.005 0.000 0.277 600 C C 2.321 177.300 174.990 -0.019 0.000 1.280 600 C CA 1.037 60.048 59.018 -0.011 0.000 1.744 600 C CB -1.065 26.676 27.740 0.001 0.000 1.989 600 C HN 0.615 nan 8.230 nan 0.000 0.491 601 D N 1.084 121.466 120.400 -0.029 0.000 2.123 601 D HA -0.085 4.558 4.640 0.005 0.000 0.200 601 D C 2.310 178.532 176.300 -0.130 0.000 0.976 601 D CA 1.816 55.785 54.000 -0.050 0.000 0.831 601 D CB -0.612 40.167 40.800 -0.034 0.000 0.974 601 D HN 0.612 nan 8.370 nan 0.000 0.469 602 S N 1.278 116.905 115.700 -0.121 0.000 2.382 602 S HA -0.094 4.379 4.470 0.005 0.000 0.228 602 S C 2.235 176.756 174.600 -0.132 0.000 1.027 602 S CA 1.178 59.285 58.200 -0.155 0.000 0.991 602 S CB -0.389 62.739 63.200 -0.122 0.000 0.823 602 S HN 0.249 nan 8.310 nan 0.000 0.469 603 A N 1.703 124.475 122.820 -0.080 0.000 1.933 603 A HA -0.105 4.217 4.320 0.005 0.000 0.218 603 A C 2.187 179.749 177.584 -0.037 0.000 1.175 603 A CA 1.596 53.604 52.037 -0.049 0.000 0.628 603 A CB -0.805 18.180 19.000 -0.025 0.000 0.814 603 A HN 0.689 nan 8.150 nan 0.000 0.444 604 E N -0.248 119.924 120.200 -0.046 0.000 2.077 604 E HA -0.131 4.222 4.350 0.005 0.000 0.193 604 E C 1.827 178.399 176.600 -0.047 0.000 0.989 604 E CA 1.421 57.824 56.400 0.004 0.000 0.800 604 E CB -0.095 29.631 29.700 0.043 0.000 0.746 604 E HN 0.339 nan 8.360 nan 0.000 0.452 605 V N 1.511 121.235 119.914 -0.317 0.000 2.427 605 V HA -0.227 3.895 4.120 0.005 0.000 0.248 605 V C 2.457 178.514 176.094 -0.062 0.000 1.051 605 V CA 1.853 63.875 62.300 -0.464 0.000 1.048 605 V CB -0.491 30.916 31.823 -0.693 0.000 0.666 605 V HN 0.255 nan 8.190 nan 0.000 0.456 606 K N 0.460 120.827 120.400 -0.056 0.000 2.025 606 K HA -0.154 4.169 4.320 0.005 0.000 0.207 606 K C 2.214 178.839 176.600 0.041 0.000 1.049 606 K CA 1.553 57.834 56.287 -0.011 0.000 0.933 606 K CB -0.287 32.188 32.500 -0.041 0.000 0.714 606 K HN 0.421 nan 8.250 nan 0.000 0.438 607 A N 0.255 123.111 122.820 0.060 0.000 1.972 607 A HA -0.188 4.134 4.320 0.005 0.000 0.219 607 A C 1.878 179.548 177.584 0.144 0.000 1.169 607 A CA 1.302 53.386 52.037 0.078 0.000 0.635 607 A CB -0.902 18.147 19.000 0.081 0.000 0.810 607 A HN 0.711 nan 8.150 nan 0.000 0.446 608 W N 0.368 121.690 121.300 0.036 0.000 2.409 608 W HA -0.044 4.619 4.660 0.004 0.000 0.299 608 W C 1.590 178.144 176.519 0.058 0.000 1.203 608 W CA 1.547 58.948 57.345 0.093 0.000 1.298 608 W CB -0.134 29.475 29.460 0.248 0.000 1.127 608 W HN 0.231 nan 8.180 nan 0.000 0.528 609 L N 0.386 121.799 121.223 0.317 0.000 2.275 609 L HA -0.124 4.219 4.340 0.005 0.000 0.215 609 L C 2.033 178.905 176.870 0.003 0.000 1.119 609 L CA 1.301 56.238 54.840 0.162 0.000 0.790 609 L CB -0.599 41.572 42.059 0.186 0.000 0.919 609 L HN 0.009 nan 8.230 nan 0.000 0.443 610 E N -0.612 119.570 120.200 -0.029 0.000 2.299 610 E HA -0.044 4.309 4.350 0.005 0.000 0.193 610 E C 0.864 177.396 176.600 -0.114 0.000 0.998 610 E CA 0.464 56.811 56.400 -0.088 0.000 0.851 610 E CB 0.167 29.825 29.700 -0.070 0.000 0.795 610 E HN 0.487 nan 8.360 nan 0.000 0.492 611 T N -1.933 112.541 114.554 -0.134 0.000 2.856 611 T HA 0.050 4.403 4.350 0.005 0.000 0.306 611 T C 1.199 175.814 174.700 -0.142 0.000 1.062 611 T CA -0.242 61.766 62.100 -0.154 0.000 1.083 611 T CB 1.724 70.462 68.868 -0.217 0.000 0.984 611 T HN -0.197 nan 8.240 nan 0.000 0.542 612 S N 0.375 116.013 115.700 -0.103 0.000 2.368 612 S HA -0.116 4.357 4.470 0.005 0.000 0.225 612 S C 1.900 176.458 174.600 -0.070 0.000 1.030 612 S CA 1.463 59.636 58.200 -0.046 0.000 0.999 612 S CB -0.534 62.643 63.200 -0.038 0.000 0.844 612 S HN 0.827 nan 8.310 nan 0.000 0.459 613 E N 0.205 120.308 120.200 -0.162 0.000 2.112 613 E HA 0.100 4.452 4.350 0.005 0.000 0.190 613 E C 2.173 178.530 176.600 -0.405 0.000 0.979 613 E CA 0.898 57.175 56.400 -0.206 0.000 0.814 613 E CB -0.682 28.917 29.700 -0.168 0.000 0.762 613 E HN 0.520 nan 8.360 nan 0.000 0.460 614 G N 0.336 108.695 108.800 -0.735 0.000 2.404 614 G HA2 -0.277 3.686 3.960 0.005 0.000 0.215 614 G HA3 -0.277 3.686 3.960 0.005 0.000 0.215 614 G C 1.431 175.911 174.900 -0.700 0.000 1.174 614 G CA 0.557 44.777 45.100 -1.465 0.000 0.780 614 G HN 0.283 nan 8.290 nan 0.000 0.537 615 F N 2.612 122.290 119.950 -0.454 0.000 2.161 615 F HA 0.031 4.561 4.527 0.004 0.000 0.300 615 F C 2.713 178.431 175.800 -0.136 0.000 1.089 615 F CA 1.188 59.057 58.000 -0.218 0.000 1.282 615 F CB -0.301 38.599 39.000 -0.167 0.000 1.010 615 F HN 0.226 nan 8.300 nan 0.000 0.485 616 A N -0.217 122.459 122.820 -0.240 0.000 1.902 616 A HA -0.120 4.203 4.320 0.005 0.000 0.217 616 A C 2.315 179.776 177.584 -0.205 0.000 1.181 616 A CA 1.929 53.820 52.037 -0.244 0.000 0.623 616 A CB -1.364 17.576 19.000 -0.099 0.000 0.818 616 A HN 0.261 nan 8.150 nan 0.000 0.443 617 V N 0.450 120.268 119.914 -0.159 0.000 2.515 617 V HA -0.199 3.923 4.120 0.005 0.000 0.250 617 V C 2.344 178.449 176.094 0.018 0.000 1.058 617 V CA 1.503 63.782 62.300 -0.035 0.000 1.064 617 V CB -0.558 31.265 31.823 -0.000 0.000 0.675 617 V HN 0.504 nan 8.190 nan 0.000 0.461 618 I N 0.169 120.725 120.570 -0.022 0.000 2.353 618 I HA -0.150 4.023 4.170 0.005 0.000 0.248 618 I C 2.378 178.500 176.117 0.008 0.000 1.119 618 I CA 1.479 62.830 61.300 0.084 0.000 1.417 618 I CB -1.037 37.057 38.000 0.157 0.000 1.078 618 I HN 0.362 nan 8.210 nan 0.000 0.421 619 K N 1.267 121.509 120.400 -0.263 0.000 2.097 619 K HA -0.225 4.098 4.320 0.005 0.000 0.206 619 K C 2.076 178.660 176.600 -0.027 0.000 1.049 619 K CA 1.526 57.652 56.287 -0.270 0.000 0.933 619 K CB 0.017 32.160 32.500 -0.593 0.000 0.717 619 K HN 0.269 nan 8.250 nan 0.000 0.442 620 E N -0.254 119.931 120.200 -0.025 0.000 2.072 620 E HA -0.159 4.194 4.350 0.005 0.000 0.191 620 E C 1.758 178.400 176.600 0.071 0.000 0.985 620 E CA 0.968 57.383 56.400 0.026 0.000 0.801 620 E CB -0.117 29.594 29.700 0.019 0.000 0.750 620 E HN 0.433 nan 8.360 nan 0.000 0.452 621 A N 0.377 123.257 122.820 0.099 0.000 1.930 621 A HA -0.144 4.179 4.320 0.005 0.000 0.217 621 A C 1.956 179.607 177.584 0.110 0.000 1.175 621 A CA 1.014 53.114 52.037 0.104 0.000 0.627 621 A CB -0.768 18.311 19.000 0.131 0.000 0.815 621 A HN 0.497 nan 8.150 nan 0.000 0.443 622 F N 1.016 120.975 119.950 0.016 0.000 2.146 622 F HA -0.142 4.387 4.527 0.004 0.000 0.298 622 F C 1.452 177.257 175.800 0.008 0.000 1.096 622 F CA 1.989 59.996 58.000 0.011 0.000 1.275 622 F CB 0.022 39.058 39.000 0.061 0.000 1.008 622 F HN 0.219 nan 8.300 nan 0.000 0.480 623 D N -0.564 119.978 120.400 0.237 0.000 2.317 623 D HA -0.085 4.558 4.640 0.005 0.000 0.211 623 D C 2.366 178.680 176.300 0.024 0.000 0.966 623 D CA 1.183 55.271 54.000 0.146 0.000 0.876 623 D CB -0.377 40.507 40.800 0.140 0.000 0.927 623 D HN 0.356 nan 8.370 nan 0.000 0.519 624 S N -0.510 115.192 115.700 0.003 0.000 2.515 624 S HA -0.107 4.366 4.470 0.005 0.000 0.231 624 S C 1.898 176.464 174.600 -0.057 0.000 0.987 624 S CA 1.184 59.371 58.200 -0.020 0.000 0.936 624 S CB -0.586 62.611 63.200 -0.005 0.000 0.766 624 S HN 0.321 nan 8.310 nan 0.000 0.528 625 T N -1.751 112.742 114.554 -0.102 0.000 3.043 625 T HA 0.271 4.624 4.350 0.005 0.000 0.263 625 T C 0.711 175.342 174.700 -0.114 0.000 1.094 625 T CA 0.478 62.502 62.100 -0.128 0.000 1.127 625 T CB -0.102 68.641 68.868 -0.208 0.000 0.905 625 T HN 0.386 nan 8.240 nan 0.000 0.490 626 S N -0.985 114.650 115.700 -0.108 0.000 2.565 626 S HA 0.463 4.935 4.470 0.005 0.000 0.269 626 S C 0.402 174.931 174.600 -0.118 0.000 1.153 626 S CA -0.946 57.195 58.200 -0.097 0.000 0.835 626 S CB 1.590 64.752 63.200 -0.063 0.000 1.122 626 S HN 0.201 nan 8.310 nan 0.000 0.462 627 R N 0.886 121.245 120.500 -0.235 0.000 2.073 627 R HA -0.003 4.340 4.340 0.005 0.000 0.234 627 R C 1.087 177.176 176.300 -0.352 0.000 1.134 627 R CA 2.021 57.881 56.100 -0.400 0.000 0.952 627 R CB -0.353 29.496 30.300 -0.752 0.000 0.850 627 R HN 0.694 nan 8.270 nan 0.000 0.433 628 F N 0.546 120.511 119.950 0.025 0.000 2.789 628 F HA 0.248 4.778 4.527 0.004 0.000 0.300 628 F C 1.019 176.867 175.800 0.081 0.000 1.132 628 F CA -0.589 57.438 58.000 0.045 0.000 1.404 628 F CB 0.237 39.258 39.000 0.037 0.000 1.114 628 F HN -0.058 nan 8.300 nan 0.000 0.584 629 A N 1.986 124.923 122.820 0.195 0.000 2.489 629 A HA 0.320 4.643 4.320 0.005 0.000 0.289 629 A C 0.292 178.054 177.584 0.296 0.000 1.216 629 A CA 0.042 52.225 52.037 0.243 0.000 0.883 629 A CB -0.383 18.643 19.000 0.044 0.000 1.110 629 A HN 0.393 nan 8.150 nan 0.000 0.523 630 R N 2.524 123.217 120.500 0.322 0.000 2.467 630 R HA 0.284 4.627 4.340 0.005 0.000 0.299 630 R C -1.284 175.116 176.300 0.166 0.000 1.120 630 R CA -0.743 55.490 56.100 0.221 0.000 0.940 630 R CB 1.396 31.794 30.300 0.162 0.000 1.161 630 R HN 0.663 nan 8.270 nan 0.000 0.506 631 L N 3.086 124.357 121.223 0.080 0.000 2.410 631 L HA 0.137 4.480 4.340 0.005 0.000 0.273 631 L C -0.043 176.875 176.870 0.080 0.000 1.144 631 L CA 0.681 55.443 54.840 -0.130 0.000 0.863 631 L CB 0.792 42.625 42.059 -0.376 0.000 1.140 631 L HN 0.521 nan 8.230 nan 0.000 0.463 632 Q N 3.187 123.039 119.800 0.087 0.000 2.199 632 Q HA 0.335 4.678 4.340 0.005 0.000 0.205 632 Q C -0.531 175.552 176.000 0.138 0.000 1.001 632 Q CA -0.986 54.896 55.803 0.132 0.000 1.019 632 Q CB 0.590 29.359 28.738 0.052 0.000 1.132 632 Q HN 0.430 nan 8.270 nan 0.000 0.530 633 K N 1.300 121.665 120.400 -0.058 0.000 2.472 633 K HA 0.012 4.335 4.320 0.005 0.000 0.280 633 K C -0.681 175.832 176.600 -0.145 0.000 1.028 633 K CA 0.072 56.179 56.287 -0.300 0.000 1.045 633 K CB 0.108 32.434 32.500 -0.290 0.000 0.902 633 K HN 0.428 nan 8.250 nan 0.000 0.478 634 L N 3.640 124.763 121.223 -0.168 0.000 2.439 634 L HA 0.083 4.426 4.340 0.005 0.000 0.269 634 L C 0.368 177.214 176.870 -0.040 0.000 1.179 634 L CA 0.027 54.810 54.840 -0.094 0.000 0.828 634 L CB 0.323 42.315 42.059 -0.111 0.000 1.106 634 L HN 0.686 nan 8.230 nan 0.000 0.467 635 H N 1.231 120.261 119.070 -0.067 0.000 2.547 635 H HA 0.481 5.039 4.556 0.004 0.000 0.342 635 H C -0.738 174.646 175.328 0.093 0.000 1.048 635 H CA -0.578 55.476 56.048 0.010 0.000 1.204 635 H CB 1.396 31.178 29.762 0.033 0.000 1.493 635 H HN 0.661 nan 8.280 nan 0.000 0.511 636 T N 1.717 116.252 114.554 -0.031 0.000 2.907 636 T HA 0.643 4.996 4.350 0.005 0.000 0.292 636 T C -0.724 173.968 174.700 -0.013 0.000 1.043 636 T CA -1.012 61.112 62.100 0.040 0.000 1.003 636 T CB 1.818 70.658 68.868 -0.047 0.000 1.084 636 T HN 0.449 nan 8.240 nan 0.000 0.483 637 S N 1.038 116.706 115.700 -0.054 0.000 2.571 637 S HA 0.589 5.062 4.470 0.005 0.000 0.284 637 S C -0.723 173.876 174.600 -0.002 0.000 1.128 637 S CA -0.721 57.454 58.200 -0.041 0.000 0.970 637 S CB 0.791 63.952 63.200 -0.065 0.000 1.039 637 S HN 0.723 nan 8.310 nan 0.000 0.485 638 I N 2.512 123.088 120.570 0.010 0.000 2.428 638 I HA 0.617 4.789 4.170 0.005 0.000 0.296 638 I C 0.160 176.317 176.117 0.067 0.000 0.985 638 I CA -0.377 60.937 61.300 0.022 0.000 1.260 638 I CB 1.502 39.492 38.000 -0.017 0.000 1.389 638 I HN 0.721 nan 8.210 nan 0.000 0.484 639 A N 5.088 127.971 122.820 0.104 0.000 2.893 639 A HA 0.686 5.009 4.320 0.005 0.000 0.333 639 A C 0.324 177.940 177.584 0.054 0.000 1.152 639 A CA 0.122 52.221 52.037 0.103 0.000 0.782 639 A CB 0.142 19.257 19.000 0.192 0.000 1.108 639 A HN 1.079 nan 8.150 nan 0.000 0.469 640 G N 2.593 111.406 108.800 0.021 0.000 2.514 640 G HA2 -0.338 3.624 3.960 0.005 0.000 0.265 640 G HA3 -0.338 3.624 3.960 0.005 0.000 0.265 640 G C 0.997 175.884 174.900 -0.022 0.000 1.150 640 G CA 0.560 45.661 45.100 0.001 0.000 0.959 640 G HN 1.532 nan 8.290 nan 0.000 0.556 641 R N 1.233 121.713 120.500 -0.033 0.000 2.323 641 R HA 0.124 4.466 4.340 0.005 0.000 0.198 641 R C 0.354 176.595 176.300 -0.097 0.000 0.988 641 R CA 0.590 56.655 56.100 -0.058 0.000 1.041 641 R CB -0.358 29.914 30.300 -0.047 0.000 0.926 641 R HN 0.387 nan 8.270 nan 0.000 0.476 642 N N 1.586 120.223 118.700 -0.106 0.000 2.508 642 N HA 0.158 4.900 4.740 0.005 0.000 0.264 642 N C -0.985 174.368 175.510 -0.261 0.000 1.216 642 N CA -0.244 52.669 53.050 -0.229 0.000 0.943 642 N CB 1.291 39.638 38.487 -0.233 0.000 1.113 642 N HN 0.117 nan 8.380 nan 0.000 0.447 643 L N 2.336 123.308 121.223 -0.419 0.000 2.482 643 L HA 0.382 4.724 4.340 0.005 0.000 0.269 643 L C -1.927 174.678 176.870 -0.442 0.000 0.967 643 L CA -0.606 54.047 54.840 -0.310 0.000 0.851 643 L CB 0.752 42.690 42.059 -0.201 0.000 1.242 643 L HN 0.393 nan 8.230 nan 0.000 0.404 644 Y N 5.850 126.011 120.300 -0.232 0.000 2.353 644 Y HA 0.630 5.182 4.550 0.002 0.000 0.340 644 Y C -0.026 175.742 175.900 -0.219 0.000 0.972 644 Y CA -0.428 57.486 58.100 -0.311 0.000 1.157 644 Y CB 1.247 39.248 38.460 -0.765 0.000 1.157 644 Y HN 0.417 nan 8.280 nan 0.000 0.495 645 I N 4.136 124.770 120.570 0.106 0.000 2.362 645 I HA 0.406 4.579 4.170 0.005 0.000 0.289 645 I C -0.128 176.119 176.117 0.216 0.000 0.994 645 I CA -0.797 60.552 61.300 0.082 0.000 1.158 645 I CB 1.618 39.599 38.000 -0.032 0.000 1.315 645 I HN 0.460 nan 8.210 nan 0.000 0.451 646 R N 6.335 126.964 120.500 0.214 0.000 2.280 646 R HA 0.406 4.749 4.340 0.005 0.000 0.326 646 R C -1.275 175.061 176.300 0.060 0.000 1.080 646 R CA -0.573 55.672 56.100 0.241 0.000 1.002 646 R CB 0.321 30.755 30.300 0.222 0.000 1.136 646 R HN 0.358 nan 8.270 nan 0.000 0.509 647 F N 2.416 122.446 119.950 0.133 0.000 2.467 647 F HA 0.167 4.696 4.527 0.003 0.000 0.362 647 F C 0.709 176.525 175.800 0.025 0.000 1.090 647 F CA 0.264 58.288 58.000 0.040 0.000 1.202 647 F CB 1.105 40.160 39.000 0.090 0.000 1.113 647 F HN 0.381 nan 8.300 nan 0.000 0.541 648 Q N 2.637 122.495 119.800 0.096 0.000 2.356 648 Q HA 0.650 4.993 4.340 0.005 0.000 0.270 648 Q C -1.120 174.913 176.000 0.055 0.000 1.058 648 Q CA -0.591 55.261 55.803 0.083 0.000 0.802 648 Q CB 2.056 30.819 28.738 0.043 0.000 1.303 648 Q HN 0.719 nan 8.270 nan 0.000 0.444 649 S N 2.785 118.559 115.700 0.124 0.000 2.565 649 S HA 0.490 4.963 4.470 0.005 0.000 0.274 649 S C -1.241 173.451 174.600 0.154 0.000 1.144 649 S CA -0.855 57.440 58.200 0.158 0.000 0.849 649 S CB 1.227 64.611 63.200 0.306 0.000 1.103 649 S HN 0.740 nan 8.310 nan 0.000 0.455 650 R N 1.052 121.633 120.500 0.136 0.000 2.801 650 R HA 0.404 4.747 4.340 0.005 0.000 0.273 650 R C 0.482 176.858 176.300 0.127 0.000 1.080 650 R CA 0.535 56.694 56.100 0.100 0.000 1.197 650 R CB 0.407 30.756 30.300 0.081 0.000 1.109 650 R HN 0.878 nan 8.270 nan 0.000 0.535 651 S N -1.360 114.367 115.700 0.045 0.000 3.093 651 S HA 0.221 4.693 4.470 0.005 0.000 0.251 651 S C 0.766 175.242 174.600 -0.207 0.000 0.905 651 S CA -0.160 58.063 58.200 0.038 0.000 1.124 651 S CB 0.673 63.897 63.200 0.041 0.000 1.124 651 S HN 1.077 nan 8.310 nan 0.000 0.574 652 G N 3.171 111.691 108.800 -0.467 0.000 2.622 652 G HA2 -0.338 3.625 3.960 0.005 0.000 0.307 652 G HA3 -0.338 3.625 3.960 0.005 0.000 0.307 652 G C 0.138 174.769 174.900 -0.449 0.000 1.226 652 G CA 0.850 45.391 45.100 -0.933 0.000 0.997 652 G HN 0.470 nan 8.290 nan 0.000 0.551 653 D N 1.981 122.138 120.400 -0.406 0.000 2.349 653 D HA 0.427 5.069 4.640 0.005 0.000 0.214 653 D C 1.355 177.569 176.300 -0.143 0.000 1.063 653 D CA 0.785 54.658 54.000 -0.212 0.000 0.847 653 D CB 0.281 40.981 40.800 -0.166 0.000 0.933 653 D HN 0.735 nan 8.370 nan 0.000 0.513 654 A N 1.002 123.741 122.820 -0.135 0.000 2.304 654 A HA 0.203 4.526 4.320 0.005 0.000 0.271 654 A C 1.338 178.888 177.584 -0.058 0.000 1.091 654 A CA -0.376 51.619 52.037 -0.070 0.000 0.812 654 A CB 1.003 19.987 19.000 -0.027 0.000 1.056 654 A HN -0.014 nan 8.150 nan 0.000 0.489 655 M N 1.161 120.734 119.600 -0.045 0.000 2.117 655 M HA -0.019 4.463 4.480 0.005 0.000 0.262 655 M C 1.311 177.611 176.300 0.000 0.000 1.065 655 M CA 2.543 57.824 55.300 -0.032 0.000 1.114 655 M CB -0.633 31.945 32.600 -0.037 0.000 1.361 655 M HN 1.654 nan 8.290 nan 0.000 0.408 656 G N 0.269 109.075 108.800 0.010 0.000 2.138 656 G HA2 -0.282 3.681 3.960 0.005 0.000 0.193 656 G HA3 -0.282 3.681 3.960 0.005 0.000 0.193 656 G C 0.559 175.487 174.900 0.047 0.000 0.998 656 G CA 0.855 45.977 45.100 0.036 0.000 0.668 656 G HN 0.566 nan 8.290 nan 0.000 0.516 657 M N 0.161 119.783 119.600 0.036 0.000 2.099 657 M HA 0.122 4.605 4.480 0.005 0.000 0.262 657 M C 1.815 178.134 176.300 0.031 0.000 1.067 657 M CA 2.709 58.034 55.300 0.042 0.000 1.124 657 M CB -0.742 31.880 32.600 0.037 0.000 1.353 657 M HN 0.123 nan 8.290 nan 0.000 0.410 658 N N -0.009 118.702 118.700 0.019 0.000 2.188 658 N HA -0.125 4.618 4.740 0.005 0.000 0.184 658 N C 1.873 177.376 175.510 -0.011 0.000 1.018 658 N CA 1.788 54.841 53.050 0.005 0.000 0.858 658 N CB -0.278 38.212 38.487 0.004 0.000 0.989 658 N HN 0.522 nan 8.380 nan 0.000 0.426 659 M N 0.761 120.360 119.600 -0.001 0.000 2.156 659 M HA -0.068 4.415 4.480 0.005 0.000 0.264 659 M C 1.675 177.932 176.300 -0.072 0.000 1.067 659 M CA 1.157 56.442 55.300 -0.025 0.000 1.131 659 M CB -0.215 32.400 32.600 0.025 0.000 1.368 659 M HN -0.053 nan 8.290 nan 0.000 0.416 660 I N 0.853 121.428 120.570 0.008 0.000 2.394 660 I HA -0.235 3.938 4.170 0.005 0.000 0.251 660 I C 2.629 178.736 176.117 -0.016 0.000 1.136 660 I CA 1.506 62.847 61.300 0.067 0.000 1.425 660 I CB -0.406 37.721 38.000 0.211 0.000 1.079 660 I HN 0.418 nan 8.210 nan 0.000 0.425 661 S N -0.304 115.382 115.700 -0.023 0.000 2.428 661 S HA -0.157 4.316 4.470 0.005 0.000 0.230 661 S C 2.072 176.608 174.600 -0.107 0.000 1.014 661 S CA 0.740 58.914 58.200 -0.043 0.000 0.957 661 S CB -0.331 62.862 63.200 -0.011 0.000 0.784 661 S HN 0.378 nan 8.310 nan 0.000 0.499 662 K N 1.051 121.368 120.400 -0.138 0.000 2.031 662 K HA 0.052 4.375 4.320 0.005 0.000 0.205 662 K C 2.393 178.830 176.600 -0.271 0.000 1.049 662 K CA 1.028 57.217 56.287 -0.163 0.000 0.939 662 K CB -0.767 31.650 32.500 -0.138 0.000 0.717 662 K HN 0.508 nan 8.250 nan 0.000 0.438 663 G N 0.053 108.562 108.800 -0.486 0.000 2.432 663 G HA2 -0.211 3.752 3.960 0.005 0.000 0.219 663 G HA3 -0.211 3.752 3.960 0.005 0.000 0.219 663 G C 1.414 175.987 174.900 -0.544 0.000 1.135 663 G CA 1.194 45.751 45.100 -0.905 0.000 0.767 663 G HN 0.253 nan 8.290 nan 0.000 0.550 664 T N 0.509 114.846 114.554 -0.361 0.000 2.812 664 T HA -0.018 4.335 4.350 0.005 0.000 0.264 664 T C 2.191 176.709 174.700 -0.303 0.000 1.042 664 T CA 1.354 63.176 62.100 -0.464 0.000 1.140 664 T CB -0.080 68.576 68.868 -0.353 0.000 0.870 664 T HN 0.429 nan 8.240 nan 0.000 0.445 665 E N 0.559 120.653 120.200 -0.177 0.000 2.106 665 E HA -0.091 4.262 4.350 0.005 0.000 0.192 665 E C 2.208 178.776 176.600 -0.054 0.000 0.984 665 E CA 0.910 57.256 56.400 -0.091 0.000 0.806 665 E CB 0.006 29.666 29.700 -0.066 0.000 0.750 665 E HN 0.240 nan 8.360 nan 0.000 0.458 666 K N 0.282 120.638 120.400 -0.074 0.000 2.155 666 K HA -0.016 4.307 4.320 0.005 0.000 0.203 666 K C 1.826 178.450 176.600 0.040 0.000 1.052 666 K CA 0.917 57.191 56.287 -0.021 0.000 0.948 666 K CB 0.038 32.507 32.500 -0.051 0.000 0.728 666 K HN 0.080 nan 8.250 nan 0.000 0.448 667 A N 0.532 123.375 122.820 0.039 0.000 1.898 667 A HA -0.083 4.240 4.320 0.005 0.000 0.216 667 A C 1.976 179.679 177.584 0.199 0.000 1.181 667 A CA 1.153 53.290 52.037 0.167 0.000 0.620 667 A CB -0.554 18.587 19.000 0.235 0.000 0.819 667 A HN 0.264 nan 8.150 nan 0.000 0.442 668 L N -0.775 120.518 121.223 0.117 0.000 2.201 668 L HA -0.099 4.244 4.340 0.005 0.000 0.212 668 L C 2.789 179.749 176.870 0.150 0.000 1.105 668 L CA 1.173 56.102 54.840 0.148 0.000 0.775 668 L CB -0.308 41.797 42.059 0.076 0.000 0.913 668 L HN 0.452 nan 8.230 nan 0.000 0.440 669 S N 0.050 115.828 115.700 0.130 0.000 2.383 669 S HA -0.188 4.285 4.470 0.005 0.000 0.227 669 S C 2.030 176.742 174.600 0.187 0.000 1.026 669 S CA 1.397 59.690 58.200 0.155 0.000 0.981 669 S CB 0.041 63.300 63.200 0.098 0.000 0.818 669 S HN 0.213 nan 8.310 nan 0.000 0.472 670 K N 1.132 121.646 120.400 0.191 0.000 2.097 670 K HA 0.091 4.414 4.320 0.005 0.000 0.205 670 K C 1.860 178.648 176.600 0.314 0.000 1.050 670 K CA 0.947 57.379 56.287 0.241 0.000 0.938 670 K CB -0.785 31.863 32.500 0.247 0.000 0.718 670 K HN 0.336 nan 8.250 nan 0.000 0.442 671 L N 0.582 121.973 121.223 0.280 0.000 2.131 671 L HA -0.122 4.221 4.340 0.005 0.000 0.210 671 L C 2.135 179.175 176.870 0.284 0.000 1.092 671 L CA 1.913 56.903 54.840 0.250 0.000 0.759 671 L CB -0.647 41.555 42.059 0.239 0.000 0.903 671 L HN 0.479 nan 8.230 nan 0.000 0.435 672 H N -1.047 118.104 119.070 0.135 0.000 2.423 672 H HA -0.134 4.425 4.556 0.006 0.000 0.297 672 H C 1.850 177.206 175.328 0.047 0.000 1.075 672 H CA 1.263 57.365 56.048 0.091 0.000 1.342 672 H CB 0.441 30.240 29.762 0.062 0.000 1.395 672 H HN 0.503 nan 8.280 nan 0.000 0.530 673 E N -0.264 119.988 120.200 0.087 0.000 2.150 673 E HA -0.170 4.183 4.350 0.005 0.000 0.193 673 E C 1.326 177.799 176.600 -0.211 0.000 0.985 673 E CA 0.928 57.272 56.400 -0.094 0.000 0.814 673 E CB 0.073 29.723 29.700 -0.083 0.000 0.752 673 E HN 0.592 nan 8.360 nan 0.000 0.466 674 Y N -1.150 119.007 120.300 -0.238 0.000 2.475 674 Y HA 0.059 4.611 4.550 0.004 0.000 0.289 674 Y C 0.229 175.561 175.900 -0.946 0.000 1.121 674 Y CA 0.528 58.265 58.100 -0.605 0.000 1.257 674 Y CB 0.524 38.455 38.460 -0.881 0.000 1.026 674 Y HN -0.103 nan 8.280 nan 0.000 0.555 675 F N 0.016 119.940 119.950 -0.044 0.000 3.050 675 F HA 0.307 4.837 4.527 0.005 0.000 0.382 675 F C -2.018 173.829 175.800 0.078 0.000 1.246 675 F CA -2.096 55.880 58.000 -0.039 0.000 1.217 675 F CB 1.216 40.157 39.000 -0.098 0.000 1.795 675 F HN -0.202 nan 8.300 nan 0.000 0.622 676 P HA -0.165 nan 4.420 nan 0.000 0.220 676 P C 0.948 178.400 177.300 0.253 0.000 1.148 676 P CA 1.481 64.686 63.100 0.175 0.000 0.803 676 P CB 0.374 32.072 31.700 -0.004 0.000 0.782 677 E N -0.844 119.456 120.200 0.166 0.000 2.418 677 E HA -0.026 4.327 4.350 0.005 0.000 0.197 677 E C 1.129 177.769 176.600 0.068 0.000 1.026 677 E CA -0.078 56.386 56.400 0.107 0.000 0.862 677 E CB -0.260 29.485 29.700 0.075 0.000 0.799 677 E HN 0.314 nan 8.360 nan 0.000 0.518 678 M N 2.129 121.774 119.600 0.075 0.000 2.269 678 M HA -0.067 4.415 4.480 0.005 0.000 0.350 678 M C -0.090 176.120 176.300 -0.150 0.000 1.429 678 M CA 0.624 55.900 55.300 -0.040 0.000 1.063 678 M CB 0.457 33.039 32.600 -0.029 0.000 1.841 678 M HN -0.131 nan 8.290 nan 0.000 0.455 679 Q N 5.650 125.373 119.800 -0.127 0.000 2.293 679 Q HA 0.397 4.740 4.340 0.005 0.000 0.261 679 Q C -1.381 174.538 176.000 -0.133 0.000 0.960 679 Q CA -0.583 55.139 55.803 -0.135 0.000 0.882 679 Q CB 1.130 29.822 28.738 -0.077 0.000 1.275 679 Q HN 0.819 nan 8.270 nan 0.000 0.445 680 I N 6.150 126.638 120.570 -0.138 0.000 2.260 680 I HA -0.024 4.149 4.170 0.005 0.000 0.297 680 I C 1.331 177.413 176.117 -0.059 0.000 1.143 680 I CA -0.080 61.166 61.300 -0.090 0.000 1.271 680 I CB 0.386 38.339 38.000 -0.078 0.000 1.461 680 I HN 0.728 nan 8.210 nan 0.000 0.530 681 L N 5.362 126.548 121.223 -0.060 0.000 2.017 681 L HA -0.025 4.317 4.340 0.005 0.000 0.208 681 L C 0.969 177.831 176.870 -0.013 0.000 1.073 681 L CA 1.210 56.026 54.840 -0.040 0.000 0.745 681 L CB 0.134 42.160 42.059 -0.054 0.000 0.894 681 L HN 0.736 nan 8.230 nan 0.000 0.432 682 A N -2.271 120.548 122.820 -0.001 0.000 2.532 682 A HA 0.300 4.623 4.320 0.005 0.000 0.296 682 A C 0.112 177.723 177.584 0.045 0.000 1.058 682 A CA -0.388 51.664 52.037 0.026 0.000 0.729 682 A CB 1.050 20.076 19.000 0.044 0.000 1.285 682 A HN -0.135 nan 8.150 nan 0.000 0.396 683 V N 1.565 121.505 119.914 0.043 0.000 2.720 683 V HA 0.028 4.150 4.120 0.005 0.000 0.256 683 V C 0.976 177.125 176.094 0.091 0.000 1.082 683 V CA 2.613 64.945 62.300 0.053 0.000 1.101 683 V CB 0.104 31.944 31.823 0.028 0.000 0.693 683 V HN 1.140 nan 8.190 nan 0.000 0.479 684 S N -0.534 115.223 115.700 0.096 0.000 2.596 684 S HA 0.625 5.098 4.470 0.005 0.000 0.318 684 S C 0.468 175.158 174.600 0.149 0.000 1.097 684 S CA -0.023 58.254 58.200 0.130 0.000 1.080 684 S CB 1.316 64.579 63.200 0.105 0.000 0.991 684 S HN 0.451 nan 8.310 nan 0.000 0.471 685 G N 3.130 112.062 108.800 0.220 0.000 3.820 685 G HA2 0.208 4.171 3.960 0.005 0.000 0.293 685 G HA3 0.208 4.171 3.960 0.005 0.000 0.293 685 G C 0.372 175.444 174.900 0.287 0.000 1.152 685 G CA -0.615 44.660 45.100 0.291 0.000 0.921 685 G HN 0.821 nan 8.290 nan 0.000 0.544 686 N N -1.420 117.398 118.700 0.197 0.000 2.753 686 N HA -0.243 4.500 4.740 0.005 0.000 0.251 686 N C 0.344 175.949 175.510 0.159 0.000 1.097 686 N CA 0.864 53.998 53.050 0.139 0.000 0.786 686 N CB -1.500 37.042 38.487 0.091 0.000 1.137 686 N HN 0.555 nan 8.380 nan 0.000 0.566 687 Y N -0.492 119.847 120.300 0.065 0.000 2.458 687 Y HA 0.230 4.781 4.550 0.002 0.000 0.256 687 Y C 1.730 177.658 175.900 0.047 0.000 1.159 687 Y CA -0.004 58.116 58.100 0.032 0.000 1.261 687 Y CB 0.072 38.594 38.460 0.103 0.000 1.119 687 Y HN 0.354 nan 8.280 nan 0.000 0.524 688 C N -0.824 118.522 119.300 0.077 0.000 2.436 688 C HA -0.044 4.419 4.460 0.005 0.000 0.277 688 C C 1.185 176.139 174.990 -0.060 0.000 1.241 688 C CA 0.974 60.013 59.018 0.035 0.000 1.721 688 C CB -1.230 26.560 27.740 0.084 0.000 2.043 688 C HN 0.322 nan 8.230 nan 0.000 0.472 689 T N 0.864 115.383 114.554 -0.059 0.000 2.824 689 T HA 0.407 4.759 4.350 0.005 0.000 0.280 689 T C -1.023 173.686 174.700 0.015 0.000 0.995 689 T CA 0.099 62.193 62.100 -0.010 0.000 1.009 689 T CB 1.449 70.300 68.868 -0.028 0.000 0.955 689 T HN 0.333 nan 8.240 nan 0.000 0.452 690 D N 1.742 122.163 120.400 0.035 0.000 2.303 690 D HA 0.336 4.979 4.640 0.005 0.000 0.236 690 D C 0.073 176.393 176.300 0.034 0.000 1.068 690 D CA -0.523 53.501 54.000 0.040 0.000 0.830 690 D CB 0.453 41.284 40.800 0.051 0.000 1.109 690 D HN 0.506 nan 8.370 nan 0.000 0.496 691 K N 0.785 121.204 120.400 0.031 0.000 3.274 691 K HA -0.233 4.090 4.320 0.005 0.000 0.300 691 K C -0.603 176.004 176.600 0.013 0.000 1.230 691 K CA 0.798 57.100 56.287 0.025 0.000 0.884 691 K CB -0.995 31.523 32.500 0.030 0.000 1.242 691 K HN 0.330 nan 8.250 nan 0.000 0.467 692 K N 0.228 120.634 120.400 0.009 0.000 2.422 692 K HA 0.361 4.684 4.320 0.005 0.000 0.251 692 K C -2.690 173.903 176.600 -0.012 0.000 0.933 692 K CA -2.093 54.193 56.287 -0.002 0.000 0.798 692 K CB 1.387 33.889 32.500 0.003 0.000 1.238 692 K HN -0.231 nan 8.250 nan 0.000 0.428 693 P HA 0.195 nan 4.420 nan 0.000 0.265 693 P C -1.331 175.950 177.300 -0.032 0.000 1.193 693 P CA -0.274 62.803 63.100 -0.039 0.000 0.765 693 P CB 0.838 32.502 31.700 -0.060 0.000 0.823 694 A N 2.227 125.031 122.820 -0.026 0.000 2.532 694 A HA 0.543 4.866 4.320 0.005 0.000 0.296 694 A C 0.780 178.369 177.584 0.008 0.000 1.058 694 A CA -0.091 51.933 52.037 -0.021 0.000 0.729 694 A CB 0.955 19.935 19.000 -0.034 0.000 1.285 694 A HN 0.388 nan 8.150 nan 0.000 0.396 695 A N 1.885 124.714 122.820 0.016 0.000 2.070 695 A HA -0.012 4.311 4.320 0.005 0.000 0.220 695 A C 1.714 179.347 177.584 0.083 0.000 1.159 695 A CA 1.728 53.816 52.037 0.086 0.000 0.656 695 A CB -0.500 18.544 19.000 0.073 0.000 0.800 695 A HN 1.238 nan 8.150 nan 0.000 0.453 696 I N -0.187 120.364 120.570 -0.032 0.000 2.315 696 I HA -0.248 3.925 4.170 0.005 0.000 0.248 696 I C 1.754 177.812 176.117 -0.098 0.000 1.117 696 I CA 1.406 62.624 61.300 -0.137 0.000 1.404 696 I CB -0.143 37.648 38.000 -0.348 0.000 1.071 696 I HN 0.286 nan 8.210 nan 0.000 0.419 697 N N 0.436 119.118 118.700 -0.030 0.000 2.188 697 N HA -0.250 4.493 4.740 0.005 0.000 0.184 697 N C 1.502 177.070 175.510 0.097 0.000 1.018 697 N CA 1.391 54.449 53.050 0.013 0.000 0.858 697 N CB -0.656 37.852 38.487 0.036 0.000 0.989 697 N HN 0.610 nan 8.380 nan 0.000 0.426 698 W N 1.327 122.596 121.300 -0.051 0.000 2.363 698 W HA -0.042 4.622 4.660 0.006 0.000 0.296 698 W C 1.306 177.809 176.519 -0.027 0.000 1.212 698 W CA 0.787 58.118 57.345 -0.024 0.000 1.260 698 W CB 0.010 29.470 29.460 -0.001 0.000 1.131 698 W HN 0.001 nan 8.180 nan 0.000 0.530 699 I N -0.183 120.372 120.570 -0.025 0.000 2.810 699 I HA -0.120 4.053 4.170 0.005 0.000 0.262 699 I C 2.263 178.296 176.117 -0.138 0.000 1.131 699 I CA 0.751 61.975 61.300 -0.127 0.000 1.453 699 I CB -0.374 37.623 38.000 -0.004 0.000 1.161 699 I HN -0.266 nan 8.210 nan 0.000 0.444 700 E N 0.953 121.081 120.200 -0.119 0.000 2.340 700 E HA 0.188 4.541 4.350 0.005 0.000 0.194 700 E C 0.820 177.353 176.600 -0.110 0.000 0.996 700 E CA 0.601 56.926 56.400 -0.126 0.000 0.869 700 E CB 0.450 30.036 29.700 -0.190 0.000 0.835 700 E HN 0.407 nan 8.360 nan 0.000 0.493 701 G N 1.586 110.326 108.800 -0.101 0.000 2.730 701 G HA2 -0.231 3.731 3.960 0.005 0.000 0.686 701 G HA3 -0.231 3.731 3.960 0.005 0.000 0.686 701 G C -0.531 174.341 174.900 -0.048 0.000 1.343 701 G CA -0.119 44.938 45.100 -0.072 0.000 0.826 701 G HN 0.190 nan 8.290 nan 0.000 0.582 702 R N 0.510 120.999 120.500 -0.019 0.000 2.536 702 R HA 0.587 4.930 4.340 0.005 0.000 0.269 702 R C 0.991 177.300 176.300 0.016 0.000 1.113 702 R CA 0.802 56.901 56.100 -0.002 0.000 0.948 702 R CB 1.085 31.387 30.300 0.004 0.000 1.237 702 R HN 2.806 nan 8.270 nan 0.000 0.441 703 G N 3.451 112.263 108.800 0.020 0.000 2.556 703 G HA2 -0.287 3.675 3.960 0.005 0.000 0.283 703 G HA3 -0.287 3.675 3.960 0.005 0.000 0.283 703 G C -1.124 173.781 174.900 0.009 0.000 1.177 703 G CA 0.068 45.180 45.100 0.021 0.000 0.978 703 G HN 0.488 nan 8.290 nan 0.000 0.554 704 K N 1.407 121.812 120.400 0.009 0.000 2.248 704 K HA 0.566 4.889 4.320 0.005 0.000 0.281 704 K C -0.279 176.318 176.600 -0.005 0.000 1.054 704 K CA -0.227 56.059 56.287 -0.002 0.000 0.903 704 K CB 1.503 33.999 32.500 -0.006 0.000 1.077 704 K HN 0.444 nan 8.250 nan 0.000 0.474 705 S N 1.587 117.275 115.700 -0.021 0.000 2.499 705 S HA 0.483 4.956 4.470 0.005 0.000 0.279 705 S C -0.027 174.554 174.600 -0.032 0.000 1.219 705 S CA -0.778 57.400 58.200 -0.036 0.000 1.062 705 S CB 1.001 64.164 63.200 -0.061 0.000 0.978 705 S HN 0.308 nan 8.310 nan 0.000 0.489 706 V N 3.020 122.916 119.914 -0.030 0.000 2.888 706 V HA 0.616 4.739 4.120 0.005 0.000 0.309 706 V C -0.553 175.527 176.094 -0.024 0.000 1.114 706 V CA -0.770 61.516 62.300 -0.023 0.000 0.940 706 V CB 2.014 33.827 31.823 -0.015 0.000 1.021 706 V HN 0.625 nan 8.190 nan 0.000 0.426 707 V N 3.318 123.221 119.914 -0.018 0.000 2.864 707 V HA 0.846 4.968 4.120 0.005 0.000 0.314 707 V C -0.879 175.212 176.094 -0.005 0.000 1.073 707 V CA -0.191 62.103 62.300 -0.011 0.000 0.956 707 V CB 1.967 33.787 31.823 -0.006 0.000 1.023 707 V HN 1.160 nan 8.190 nan 0.000 0.435 708 C N 5.203 124.498 119.300 -0.008 0.000 2.994 708 C HA 0.916 5.378 4.460 0.005 0.000 0.305 708 C C -1.031 173.936 174.990 -0.037 0.000 1.251 708 C CA -0.009 59.000 59.018 -0.014 0.000 1.478 708 C CB 1.507 29.233 27.740 -0.022 0.000 1.922 708 C HN 1.133 nan 8.230 nan 0.000 0.472 709 E N 2.797 122.972 120.200 -0.041 0.000 2.423 709 E HA 0.802 5.155 4.350 0.005 0.000 0.280 709 E C -1.392 175.155 176.600 -0.089 0.000 1.030 709 E CA -0.733 55.597 56.400 -0.117 0.000 0.812 709 E CB 1.789 31.482 29.700 -0.011 0.000 1.313 709 E HN 1.284 nan 8.360 nan 0.000 0.456 710 A N 0.662 123.381 122.820 -0.169 0.000 2.608 710 A HA 0.569 4.891 4.320 0.005 0.000 0.292 710 A C -1.681 175.870 177.584 -0.054 0.000 1.066 710 A CA -0.661 51.338 52.037 -0.063 0.000 0.676 710 A CB 1.782 20.753 19.000 -0.048 0.000 1.277 710 A HN 0.380 nan 8.150 nan 0.000 0.413 711 V N 2.269 122.206 119.914 0.038 0.000 2.409 711 V HA 0.454 4.577 4.120 0.005 0.000 0.291 711 V C -0.753 175.363 176.094 0.037 0.000 1.020 711 V CA -0.507 61.836 62.300 0.071 0.000 0.848 711 V CB 1.412 33.309 31.823 0.123 0.000 0.990 711 V HN 0.634 nan 8.190 nan 0.000 0.430 712 I N 6.449 127.036 120.570 0.027 0.000 2.312 712 I HA 0.411 4.583 4.170 0.005 0.000 0.290 712 I C -2.360 173.773 176.117 0.027 0.000 1.008 712 I CA -2.962 58.350 61.300 0.020 0.000 1.226 712 I CB 1.159 39.165 38.000 0.009 0.000 1.371 712 I HN 0.342 nan 8.210 nan 0.000 0.468 713 P HA 0.052 nan 4.420 nan 0.000 0.267 713 P C 0.743 178.056 177.300 0.021 0.000 1.200 713 P CA 0.074 63.188 63.100 0.023 0.000 0.772 713 P CB 0.858 32.570 31.700 0.019 0.000 0.855 714 A N 3.678 126.510 122.820 0.021 0.000 1.908 714 A HA -0.259 4.063 4.320 0.005 0.000 0.218 714 A C 2.098 179.692 177.584 0.016 0.000 1.181 714 A CA 2.027 54.075 52.037 0.019 0.000 0.627 714 A CB -1.128 17.883 19.000 0.018 0.000 0.818 714 A HN 0.593 nan 8.150 nan 0.000 0.445 715 K N -0.423 119.986 120.400 0.015 0.000 2.057 715 K HA -0.091 4.232 4.320 0.005 0.000 0.207 715 K C 1.710 178.317 176.600 0.013 0.000 1.049 715 K CA 1.599 57.893 56.287 0.013 0.000 0.931 715 K CB -0.254 32.253 32.500 0.012 0.000 0.714 715 K HN 0.224 nan 8.250 nan 0.000 0.440 716 V N 0.655 120.577 119.914 0.013 0.000 2.515 716 V HA -0.194 3.929 4.120 0.005 0.000 0.250 716 V C 2.183 178.285 176.094 0.013 0.000 1.058 716 V CA 1.343 63.651 62.300 0.013 0.000 1.064 716 V CB -0.010 31.821 31.823 0.013 0.000 0.675 716 V HN 0.175 nan 8.190 nan 0.000 0.461 717 V N -0.150 119.772 119.914 0.014 0.000 2.515 717 V HA -0.189 3.934 4.120 0.005 0.000 0.250 717 V C 2.534 178.636 176.094 0.014 0.000 1.058 717 V CA 1.787 64.095 62.300 0.013 0.000 1.064 717 V CB -0.731 31.101 31.823 0.015 0.000 0.675 717 V HN 0.482 nan 8.190 nan 0.000 0.461 718 R N -0.147 120.361 120.500 0.015 0.000 2.075 718 R HA -0.076 4.266 4.340 0.005 0.000 0.226 718 R C 2.275 178.584 176.300 0.016 0.000 1.114 718 R CA 1.460 57.569 56.100 0.015 0.000 0.972 718 R CB -0.134 30.174 30.300 0.014 0.000 0.869 718 R HN 0.586 nan 8.270 nan 0.000 0.437 719 E N -0.128 120.080 120.200 0.014 0.000 2.102 719 E HA -0.048 4.305 4.350 0.005 0.000 0.190 719 E C 1.952 178.560 176.600 0.014 0.000 0.971 719 E CA 0.768 57.176 56.400 0.014 0.000 0.821 719 E CB 0.338 30.046 29.700 0.012 0.000 0.777 719 E HN 0.038 nan 8.360 nan 0.000 0.460 720 V N 0.955 120.877 119.914 0.013 0.000 2.599 720 V HA -0.075 4.048 4.120 0.005 0.000 0.245 720 V C 1.901 178.002 176.094 0.011 0.000 1.046 720 V CA 1.112 63.419 62.300 0.012 0.000 1.065 720 V CB -0.059 31.771 31.823 0.011 0.000 0.703 720 V HN 0.213 nan 8.190 nan 0.000 0.464 721 L N -0.740 120.489 121.223 0.011 0.000 2.616 721 L HA 0.266 4.609 4.340 0.005 0.000 0.229 721 L C 0.564 177.439 176.870 0.009 0.000 1.110 721 L CA -0.075 54.770 54.840 0.008 0.000 0.884 721 L CB 0.134 42.197 42.059 0.006 0.000 1.115 721 L HN 0.180 nan 8.230 nan 0.000 0.481 722 K N 0.841 121.251 120.400 0.017 0.000 3.125 722 K HA -0.171 4.152 4.320 0.005 0.000 0.268 722 K C 0.070 176.686 176.600 0.027 0.000 1.078 722 K CA 0.945 57.248 56.287 0.027 0.000 0.775 722 K CB -2.292 30.230 32.500 0.037 0.000 1.253 722 K HN 0.459 nan 8.250 nan 0.000 0.486 723 T N -1.677 112.889 114.554 0.020 0.000 2.648 723 T HA 0.570 4.923 4.350 0.005 0.000 0.304 723 T C -1.115 173.595 174.700 0.017 0.000 1.312 723 T CA 0.265 62.376 62.100 0.018 0.000 1.023 723 T CB 1.697 70.571 68.868 0.010 0.000 1.612 723 T HN 0.276 nan 8.240 nan 0.000 0.487 724 T N -1.181 113.383 114.554 0.016 0.000 2.930 724 T HA 0.499 4.851 4.350 0.005 0.000 0.290 724 T C 1.107 175.817 174.700 0.017 0.000 1.052 724 T CA -0.204 61.906 62.100 0.016 0.000 1.017 724 T CB 1.054 69.931 68.868 0.016 0.000 1.137 724 T HN 0.463 nan 8.240 nan 0.000 0.511 725 T N 0.288 114.853 114.554 0.019 0.000 2.746 725 T HA -0.085 4.267 4.350 0.005 0.000 0.267 725 T C 1.677 176.391 174.700 0.023 0.000 1.039 725 T CA 1.726 63.840 62.100 0.023 0.000 1.142 725 T CB -0.405 68.480 68.868 0.027 0.000 0.866 725 T HN 0.836 nan 8.240 nan 0.000 0.444 726 E N 0.700 120.912 120.200 0.020 0.000 2.118 726 E HA -0.137 4.216 4.350 0.005 0.000 0.195 726 E C 2.269 178.879 176.600 0.017 0.000 0.992 726 E CA 1.059 57.471 56.400 0.019 0.000 0.804 726 E CB -0.151 29.559 29.700 0.016 0.000 0.741 726 E HN 0.492 nan 8.360 nan 0.000 0.458 727 A N 0.568 123.398 122.820 0.016 0.000 1.930 727 A HA -0.093 4.230 4.320 0.005 0.000 0.215 727 A C 2.136 179.727 177.584 0.012 0.000 1.176 727 A CA 0.931 52.976 52.037 0.014 0.000 0.632 727 A CB -0.232 18.775 19.000 0.013 0.000 0.819 727 A HN 0.240 nan 8.150 nan 0.000 0.445 728 M N -0.408 119.200 119.600 0.013 0.000 2.099 728 M HA -0.051 4.431 4.480 0.005 0.000 0.262 728 M C 2.178 178.489 176.300 0.018 0.000 1.067 728 M CA 1.373 56.680 55.300 0.013 0.000 1.124 728 M CB -1.017 31.591 32.600 0.013 0.000 1.353 728 M HN 0.411 nan 8.290 nan 0.000 0.410 729 I N -0.057 120.527 120.570 0.023 0.000 2.179 729 I HA -0.307 3.866 4.170 0.005 0.000 0.242 729 I C 2.497 178.629 176.117 0.025 0.000 1.088 729 I CA 1.405 62.722 61.300 0.028 0.000 1.357 729 I CB -0.415 37.604 38.000 0.032 0.000 1.051 729 I HN 0.404 nan 8.210 nan 0.000 0.409 730 E N 0.671 120.883 120.200 0.020 0.000 2.110 730 E HA -0.186 4.166 4.350 0.005 0.000 0.193 730 E C 2.227 178.837 176.600 0.017 0.000 0.988 730 E CA 1.306 57.717 56.400 0.017 0.000 0.804 730 E CB 0.211 29.919 29.700 0.014 0.000 0.745 730 E HN 0.284 nan 8.360 nan 0.000 0.458 731 V N 1.059 120.982 119.914 0.015 0.000 2.488 731 V HA -0.171 3.951 4.120 0.005 0.000 0.246 731 V C 2.141 178.246 176.094 0.019 0.000 1.046 731 V CA 1.816 64.123 62.300 0.012 0.000 1.053 731 V CB -0.677 31.149 31.823 0.005 0.000 0.679 731 V HN 0.323 nan 8.190 nan 0.000 0.458 732 N N 0.304 119.019 118.700 0.024 0.000 2.142 732 N HA -0.097 4.645 4.740 0.005 0.000 0.186 732 N C 1.667 177.202 175.510 0.041 0.000 1.023 732 N CA 1.387 54.457 53.050 0.034 0.000 0.852 732 N CB -0.171 38.336 38.487 0.034 0.000 0.998 732 N HN 0.442 nan 8.380 nan 0.000 0.424 733 I N 0.406 120.998 120.570 0.035 0.000 2.142 733 I HA -0.240 3.932 4.170 0.005 0.000 0.240 733 I C 1.477 177.617 176.117 0.038 0.000 1.078 733 I CA 0.998 62.319 61.300 0.036 0.000 1.343 733 I CB -0.265 37.752 38.000 0.028 0.000 1.046 733 I HN 0.261 nan 8.210 nan 0.000 0.405 734 N N 0.256 118.973 118.700 0.030 0.000 2.463 734 N HA -0.094 4.649 4.740 0.005 0.000 0.181 734 N C 1.594 177.120 175.510 0.026 0.000 1.078 734 N CA 0.638 53.704 53.050 0.026 0.000 0.902 734 N CB 0.250 38.748 38.487 0.018 0.000 0.970 734 N HN 0.449 nan 8.380 nan 0.000 0.451 735 K N 0.886 121.303 120.400 0.028 0.000 2.159 735 K HA 0.112 4.435 4.320 0.005 0.000 0.210 735 K C 1.071 177.696 176.600 0.041 0.000 1.026 735 K CA 0.297 56.598 56.287 0.023 0.000 0.959 735 K CB 0.187 32.695 32.500 0.013 0.000 0.890 735 K HN -0.143 nan 8.250 nan 0.000 0.459 736 N N 0.955 119.692 118.700 0.061 0.000 2.396 736 N HA -0.023 4.719 4.740 0.005 0.000 0.180 736 N C 1.669 177.300 175.510 0.202 0.000 1.028 736 N CA 0.796 53.906 53.050 0.100 0.000 0.893 736 N CB 0.143 38.688 38.487 0.097 0.000 0.967 736 N HN 0.237 nan 8.380 nan 0.000 0.440 737 L N -0.991 120.329 121.223 0.162 0.000 2.416 737 L HA 0.138 4.481 4.340 0.005 0.000 0.188 737 L C 2.011 178.986 176.870 0.176 0.000 1.145 737 L CA 0.249 55.204 54.840 0.191 0.000 0.826 737 L CB -0.662 41.436 42.059 0.065 0.000 1.064 737 L HN -0.173 nan 8.230 nan 0.000 0.490 738 V N 0.733 120.703 119.914 0.094 0.000 2.343 738 V HA -0.165 3.958 4.120 0.005 0.000 0.247 738 V C 2.565 178.694 176.094 0.058 0.000 1.051 738 V CA 2.087 64.428 62.300 0.068 0.000 1.036 738 V CB -1.341 30.506 31.823 0.040 0.000 0.654 738 V HN 0.600 nan 8.190 nan 0.000 0.451 739 G N -0.496 108.331 108.800 0.045 0.000 2.404 739 G HA2 -0.209 3.754 3.960 0.005 0.000 0.215 739 G HA3 -0.209 3.754 3.960 0.005 0.000 0.215 739 G C 1.829 176.724 174.900 -0.008 0.000 1.174 739 G CA 1.065 46.173 45.100 0.014 0.000 0.780 739 G HN 0.507 nan 8.290 nan 0.000 0.537 740 S N 1.103 116.796 115.700 -0.012 0.000 2.399 740 S HA -0.014 4.459 4.470 0.005 0.000 0.231 740 S C 2.736 177.281 174.600 -0.092 0.000 1.022 740 S CA 1.149 59.271 58.200 -0.130 0.000 0.983 740 S CB -0.307 62.711 63.200 -0.303 0.000 0.803 740 S HN 0.589 nan 8.310 nan 0.000 0.480 741 A N 1.835 124.700 122.820 0.075 0.000 1.877 741 A HA -0.061 4.262 4.320 0.005 0.000 0.216 741 A C 2.030 179.629 177.584 0.026 0.000 1.186 741 A CA 1.421 53.520 52.037 0.103 0.000 0.620 741 A CB -0.509 18.574 19.000 0.139 0.000 0.822 741 A HN 0.365 nan 8.150 nan 0.000 0.443 742 M N -0.300 119.308 119.600 0.013 0.000 2.374 742 M HA 0.022 4.505 4.480 0.005 0.000 0.264 742 M C 2.114 178.401 176.300 -0.022 0.000 1.067 742 M CA 1.016 56.315 55.300 -0.002 0.000 1.103 742 M CB -1.457 31.143 32.600 -0.000 0.000 1.402 742 M HN 0.476 nan 8.290 nan 0.000 0.444 743 A N -0.753 122.042 122.820 -0.043 0.000 2.218 743 A HA 0.458 4.781 4.320 0.005 0.000 0.209 743 A C 1.486 179.024 177.584 -0.077 0.000 1.168 743 A CA 0.708 52.708 52.037 -0.063 0.000 0.804 743 A CB -0.617 18.333 19.000 -0.082 0.000 0.834 743 A HN 0.604 nan 8.150 nan 0.000 0.482 744 G N -0.280 108.477 108.800 -0.073 0.000 2.291 744 G HA2 -0.159 3.803 3.960 0.005 0.000 0.271 744 G HA3 -0.159 3.803 3.960 0.005 0.000 0.271 744 G C 0.122 174.944 174.900 -0.131 0.000 1.099 744 G CA 0.445 45.501 45.100 -0.074 0.000 0.919 744 G HN 0.859 nan 8.290 nan 0.000 0.496 745 S N -0.334 115.241 115.700 -0.209 0.000 2.537 745 S HA 0.689 5.162 4.470 0.005 0.000 0.275 745 S C 0.606 174.978 174.600 -0.381 0.000 1.272 745 S CA -0.761 57.221 58.200 -0.363 0.000 1.050 745 S CB 0.277 63.118 63.200 -0.598 0.000 0.961 745 S HN 0.359 nan 8.310 nan 0.000 0.496 746 I N 4.532 124.881 120.570 -0.368 0.000 2.359 746 I HA 0.350 4.523 4.170 0.005 0.000 0.284 746 I C 1.312 177.023 176.117 -0.676 0.000 1.018 746 I CA 0.115 61.170 61.300 -0.408 0.000 1.173 746 I CB 0.100 37.955 38.000 -0.241 0.000 1.326 746 I HN 1.002 nan 8.210 nan 0.000 0.462 747 G N 4.827 112.965 108.800 -1.103 0.000 2.159 747 G HA2 -0.212 3.751 3.960 0.005 0.000 0.256 747 G HA3 -0.212 3.751 3.960 0.005 0.000 0.256 747 G C 0.788 175.202 174.900 -0.810 0.000 0.977 747 G CA 0.040 44.195 45.100 -1.576 0.000 0.652 747 G HN 0.910 nan 8.290 nan 0.000 0.531 748 G N -0.237 108.104 108.800 -0.765 0.000 4.294 748 G HA2 0.484 4.446 3.960 0.005 0.000 0.301 748 G HA3 0.484 4.446 3.960 0.005 0.000 0.301 748 G C 0.082 174.669 174.900 -0.522 0.000 1.321 748 G CA -0.496 44.299 45.100 -0.509 0.000 1.190 748 G HN 0.414 nan 8.290 nan 0.000 0.600 749 Y N 1.553 121.759 120.300 -0.157 0.000 2.880 749 Y HA 0.248 4.801 4.550 0.006 0.000 0.386 749 Y C 0.727 176.622 175.900 -0.007 0.000 1.172 749 Y CA -0.864 57.202 58.100 -0.057 0.000 1.770 749 Y CB -0.324 38.131 38.460 -0.008 0.000 1.809 749 Y HN 0.568 nan 8.280 nan 0.000 0.472 750 N N -1.851 116.877 118.700 0.047 0.000 2.853 750 N HA 0.676 5.419 4.740 0.005 0.000 0.258 750 N C 0.114 175.644 175.510 0.033 0.000 1.444 750 N CA -0.551 52.530 53.050 0.052 0.000 0.837 750 N CB 0.817 39.327 38.487 0.038 0.000 1.489 750 N HN -0.044 nan 8.380 nan 0.000 0.529 751 A N -0.417 122.445 122.820 0.071 0.000 1.862 751 A HA 0.093 4.415 4.320 0.005 0.000 0.211 751 A C 0.825 178.505 177.584 0.159 0.000 1.220 751 A CA 1.675 53.770 52.037 0.098 0.000 0.616 751 A CB -0.961 18.117 19.000 0.131 0.000 0.878 751 A HN 1.013 nan 8.150 nan 0.000 0.453 752 H N -4.861 114.189 119.070 -0.034 0.000 3.411 752 H HA 0.628 5.187 4.556 0.004 0.000 0.232 752 H C 0.740 176.043 175.328 -0.042 0.000 1.322 752 H CA 0.232 56.255 56.048 -0.041 0.000 1.077 752 H CB -0.299 29.441 29.762 -0.037 0.000 2.741 752 H HN 0.250 nan 8.280 nan 0.000 0.596 753 A N 1.258 123.973 122.820 -0.175 0.000 1.958 753 A HA -0.168 4.155 4.320 0.005 0.000 0.221 753 A C 2.591 180.061 177.584 -0.191 0.000 1.178 753 A CA 2.178 54.095 52.037 -0.200 0.000 0.642 753 A CB -0.999 17.939 19.000 -0.103 0.000 0.816 753 A HN 0.788 nan 8.150 nan 0.000 0.453 754 A N 0.115 122.853 122.820 -0.137 0.000 1.908 754 A HA -0.245 4.078 4.320 0.005 0.000 0.218 754 A C 1.956 179.465 177.584 -0.125 0.000 1.181 754 A CA 1.913 53.872 52.037 -0.130 0.000 0.627 754 A CB -0.683 18.264 19.000 -0.088 0.000 0.818 754 A HN 0.562 nan 8.150 nan 0.000 0.445 755 N N -0.082 118.561 118.700 -0.095 0.000 2.061 755 N HA -0.164 4.579 4.740 0.005 0.000 0.193 755 N C 1.495 176.950 175.510 -0.092 0.000 1.030 755 N CA 1.836 54.855 53.050 -0.052 0.000 0.856 755 N CB -0.463 38.068 38.487 0.073 0.000 1.023 755 N HN 0.457 nan 8.380 nan 0.000 0.424 756 I N 0.234 120.702 120.570 -0.170 0.000 2.233 756 I HA -0.136 4.036 4.170 0.005 0.000 0.243 756 I C 2.250 178.299 176.117 -0.112 0.000 1.093 756 I CA 0.489 61.710 61.300 -0.132 0.000 1.380 756 I CB -0.543 37.354 38.000 -0.172 0.000 1.067 756 I HN -0.124 nan 8.210 nan 0.000 0.413 757 V N 0.292 120.101 119.914 -0.176 0.000 2.332 757 V HA -0.339 3.784 4.120 0.005 0.000 0.248 757 V C 2.451 178.361 176.094 -0.308 0.000 1.055 757 V CA 2.548 64.675 62.300 -0.288 0.000 1.038 757 V CB -1.111 30.458 31.823 -0.422 0.000 0.651 757 V HN 0.477 nan 8.190 nan 0.000 0.450 758 T N 0.030 114.461 114.554 -0.206 0.000 2.777 758 T HA -0.081 4.272 4.350 0.005 0.000 0.266 758 T C 2.031 176.733 174.700 0.004 0.000 1.040 758 T CA 1.449 63.484 62.100 -0.108 0.000 1.141 758 T CB -0.354 68.468 68.868 -0.076 0.000 0.868 758 T HN 0.572 nan 8.240 nan 0.000 0.444 759 A N 1.126 123.945 122.820 -0.002 0.000 1.898 759 A HA 0.042 4.365 4.320 0.005 0.000 0.216 759 A C 2.270 179.890 177.584 0.060 0.000 1.181 759 A CA 1.032 53.086 52.037 0.027 0.000 0.620 759 A CB -0.696 18.312 19.000 0.013 0.000 0.819 759 A HN 0.503 nan 8.150 nan 0.000 0.442 760 I N -1.943 118.673 120.570 0.077 0.000 2.252 760 I HA -0.244 3.928 4.170 0.005 0.000 0.245 760 I C 2.363 178.588 176.117 0.181 0.000 1.102 760 I CA 1.244 62.612 61.300 0.112 0.000 1.385 760 I CB -0.453 37.616 38.000 0.116 0.000 1.064 760 I HN 0.323 nan 8.210 nan 0.000 0.414 761 Y N 0.930 121.218 120.300 -0.020 0.000 2.165 761 Y HA -0.221 4.331 4.550 0.004 0.000 0.286 761 Y C 2.416 178.312 175.900 -0.007 0.000 1.155 761 Y CA 1.290 59.381 58.100 -0.015 0.000 1.164 761 Y CB -0.653 37.799 38.460 -0.014 0.000 0.978 761 Y HN 0.103 nan 8.280 nan 0.000 0.513 762 I N -0.874 119.789 120.570 0.155 0.000 2.202 762 I HA -0.286 3.886 4.170 0.005 0.000 0.242 762 I C 2.546 178.694 176.117 0.052 0.000 1.091 762 I CA 1.190 62.541 61.300 0.085 0.000 1.368 762 I CB -0.631 37.410 38.000 0.068 0.000 1.058 762 I HN 0.114 nan 8.210 nan 0.000 0.410 763 A N -0.611 122.239 122.820 0.050 0.000 1.972 763 A HA -0.214 4.109 4.320 0.005 0.000 0.219 763 A C 2.072 179.663 177.584 0.013 0.000 1.169 763 A CA 1.632 53.687 52.037 0.030 0.000 0.635 763 A CB -0.907 18.112 19.000 0.031 0.000 0.810 763 A HN 0.584 nan 8.150 nan 0.000 0.446 764 C N -1.267 118.034 119.300 0.001 0.000 2.884 764 C HA 0.511 4.974 4.460 0.005 0.000 0.287 764 C C 1.776 176.729 174.990 -0.060 0.000 1.310 764 C CA -0.062 58.935 59.018 -0.034 0.000 1.725 764 C CB -0.979 26.729 27.740 -0.054 0.000 2.060 764 C HN 1.063 nan 8.230 nan 0.000 0.618 765 G N 1.194 109.971 108.800 -0.039 0.000 2.143 765 G HA2 -0.189 3.774 3.960 0.005 0.000 0.248 765 G HA3 -0.189 3.774 3.960 0.005 0.000 0.248 765 G C -0.003 174.851 174.900 -0.077 0.000 0.991 765 G CA 0.027 45.102 45.100 -0.041 0.000 0.689 765 G HN 0.505 nan 8.290 nan 0.000 0.522 766 Q N 0.336 120.054 119.800 -0.135 0.000 2.382 766 Q HA 0.317 4.660 4.340 0.005 0.000 0.229 766 Q C 0.078 176.041 176.000 -0.062 0.000 1.006 766 Q CA -0.488 55.178 55.803 -0.229 0.000 0.916 766 Q CB 0.561 28.884 28.738 -0.691 0.000 1.235 766 Q HN 0.341 nan 8.270 nan 0.000 0.512 767 D N 0.348 120.729 120.400 -0.031 0.000 2.359 767 D HA 0.167 4.810 4.640 0.005 0.000 0.250 767 D C 0.277 176.683 176.300 0.177 0.000 1.264 767 D CA 0.006 54.042 54.000 0.061 0.000 0.911 767 D CB 0.733 41.563 40.800 0.050 0.000 1.056 767 D HN 0.529 nan 8.370 nan 0.000 0.499 768 A N 3.786 126.703 122.820 0.162 0.000 2.119 768 A HA 0.033 4.356 4.320 0.005 0.000 0.217 768 A C 2.048 179.695 177.584 0.105 0.000 1.153 768 A CA 1.221 53.368 52.037 0.185 0.000 0.692 768 A CB -0.118 18.953 19.000 0.118 0.000 0.799 768 A HN 0.607 nan 8.150 nan 0.000 0.458 769 A N -0.500 122.370 122.820 0.084 0.000 2.067 769 A HA -0.163 4.160 4.320 0.005 0.000 0.219 769 A C 1.926 179.543 177.584 0.055 0.000 1.158 769 A CA 1.314 53.383 52.037 0.052 0.000 0.661 769 A CB -0.413 18.614 19.000 0.045 0.000 0.801 769 A HN 0.640 nan 8.150 nan 0.000 0.452 770 Q N -0.625 119.237 119.800 0.103 0.000 2.515 770 Q HA -0.111 4.231 4.340 0.005 0.000 0.212 770 Q C 1.494 177.525 176.000 0.052 0.000 0.970 770 Q CA 0.600 56.470 55.803 0.112 0.000 0.941 770 Q CB -0.250 28.600 28.738 0.187 0.000 0.998 770 Q HN 0.750 nan 8.270 nan 0.000 0.518 771 N N 0.445 119.123 118.700 -0.038 0.000 2.258 771 N HA -0.160 4.583 4.740 0.005 0.000 0.187 771 N C 1.407 176.855 175.510 -0.105 0.000 1.012 771 N CA 0.880 53.823 53.050 -0.178 0.000 0.870 771 N CB -0.013 38.367 38.487 -0.179 0.000 0.977 771 N HN 0.010 nan 8.380 nan 0.000 0.434 772 V N -0.388 119.496 119.914 -0.049 0.000 2.252 772 V HA -0.195 3.928 4.120 0.005 0.000 0.249 772 V C 2.256 178.328 176.094 -0.037 0.000 1.056 772 V CA 2.215 64.491 62.300 -0.041 0.000 1.022 772 V CB -1.161 30.650 31.823 -0.020 0.000 0.641 772 V HN 0.577 nan 8.190 nan 0.000 0.445 773 G N -1.763 107.031 108.800 -0.011 0.000 2.492 773 G HA2 -0.103 3.860 3.960 0.005 0.000 0.214 773 G HA3 -0.103 3.860 3.960 0.005 0.000 0.214 773 G C 1.714 176.625 174.900 0.020 0.000 1.147 773 G CA 0.751 45.858 45.100 0.012 0.000 0.809 773 G HN 0.490 nan 8.290 nan 0.000 0.533 774 S N 1.083 116.780 115.700 -0.004 0.000 2.474 774 S HA -0.036 4.437 4.470 0.005 0.000 0.235 774 S C 2.380 176.941 174.600 -0.066 0.000 0.997 774 S CA 0.981 59.172 58.200 -0.015 0.000 0.949 774 S CB -0.008 63.173 63.200 -0.032 0.000 0.766 774 S HN 0.294 nan 8.310 nan 0.000 0.517 775 S N 1.776 117.421 115.700 -0.091 0.000 2.562 775 S HA 0.128 4.600 4.470 0.005 0.000 0.221 775 S C 0.384 174.971 174.600 -0.021 0.000 0.975 775 S CA -0.206 57.941 58.200 -0.088 0.000 0.918 775 S CB -0.205 62.926 63.200 -0.115 0.000 0.772 775 S HN 0.437 nan 8.310 nan 0.000 0.531 776 N N 1.910 120.630 118.700 0.034 0.000 2.301 776 N HA 0.033 4.776 4.740 0.005 0.000 0.267 776 N C -0.578 175.082 175.510 0.249 0.000 1.304 776 N CA 0.419 53.551 53.050 0.136 0.000 0.851 776 N CB 0.128 38.803 38.487 0.313 0.000 1.070 776 N HN 0.275 nan 8.380 nan 0.000 0.483 777 C N 3.974 123.425 119.300 0.251 0.000 3.113 777 C HA 0.573 5.036 4.460 0.005 0.000 0.376 777 C C -0.795 174.391 174.990 0.328 0.000 1.077 777 C CA -1.019 58.161 59.018 0.269 0.000 1.253 777 C CB 0.369 28.171 27.740 0.104 0.000 1.637 777 C HN 0.754 nan 8.230 nan 0.000 0.535 778 I N 4.990 125.795 120.570 0.392 0.000 2.406 778 I HA 0.546 4.719 4.170 0.005 0.000 0.290 778 I C -0.161 176.058 176.117 0.170 0.000 0.999 778 I CA 0.357 61.855 61.300 0.331 0.000 1.124 778 I CB 1.781 40.016 38.000 0.391 0.000 1.289 778 I HN 0.754 nan 8.210 nan 0.000 0.441 779 T N 8.313 122.947 114.554 0.133 0.000 2.756 779 T HA 0.511 4.863 4.350 0.005 0.000 0.290 779 T C -0.318 174.419 174.700 0.062 0.000 0.985 779 T CA -0.340 61.804 62.100 0.072 0.000 0.955 779 T CB 0.614 69.517 68.868 0.058 0.000 0.930 779 T HN 0.351 nan 8.240 nan 0.000 0.451 780 L N 4.051 125.299 121.223 0.041 0.000 2.329 780 L HA 0.672 5.014 4.340 0.005 0.000 0.279 780 L C -0.212 176.679 176.870 0.035 0.000 1.014 780 L CA -0.760 54.111 54.840 0.052 0.000 0.814 780 L CB 1.732 43.840 42.059 0.082 0.000 1.257 780 L HN 0.434 nan 8.230 nan 0.000 0.424 781 M N 3.319 122.954 119.600 0.058 0.000 2.457 781 M HA 0.500 4.983 4.480 0.005 0.000 0.300 781 M C -1.062 175.300 176.300 0.104 0.000 1.141 781 M CA -0.461 54.876 55.300 0.062 0.000 0.901 781 M CB 2.825 35.445 32.600 0.033 0.000 1.687 781 M HN 0.628 nan 8.290 nan 0.000 0.449 782 E N 1.128 121.418 120.200 0.150 0.000 2.437 782 E HA 0.753 5.105 4.350 0.005 0.000 0.280 782 E C -1.512 175.160 176.600 0.120 0.000 1.044 782 E CA -1.286 55.191 56.400 0.127 0.000 0.826 782 E CB 1.404 31.180 29.700 0.126 0.000 1.358 782 E HN 0.648 nan 8.360 nan 0.000 0.459 783 A N 0.798 123.660 122.820 0.071 0.000 2.388 783 A HA 0.532 4.855 4.320 0.005 0.000 0.257 783 A C -0.104 177.510 177.584 0.050 0.000 1.095 783 A CA 0.148 52.217 52.037 0.054 0.000 0.791 783 A CB 0.858 19.876 19.000 0.030 0.000 1.029 783 A HN 0.451 nan 8.150 nan 0.000 0.489 784 S N 0.632 116.365 115.700 0.055 0.000 2.627 784 S HA 0.820 5.293 4.470 0.005 0.000 0.283 784 S C -0.052 174.566 174.600 0.029 0.000 1.127 784 S CA 0.712 58.937 58.200 0.040 0.000 0.863 784 S CB 1.183 64.434 63.200 0.086 0.000 1.121 784 S HN 2.795 nan 8.310 nan 0.000 0.479 785 G N 2.960 111.770 108.800 0.017 0.000 2.710 785 G HA2 -0.099 3.864 3.960 0.005 0.000 0.668 785 G HA3 -0.099 3.864 3.960 0.005 0.000 0.668 785 G C -2.330 172.574 174.900 0.007 0.000 1.320 785 G CA -0.211 44.898 45.100 0.014 0.000 0.860 785 G HN 0.617 nan 8.290 nan 0.000 0.538 786 P HA 0.011 nan 4.420 nan 0.000 0.215 786 P C 1.680 178.983 177.300 0.004 0.000 1.153 786 P CA 2.767 65.869 63.100 0.004 0.000 0.853 786 P CB -0.040 31.663 31.700 0.005 0.000 0.788 787 T N -5.369 109.190 114.554 0.007 0.000 3.266 787 T HA 0.243 4.595 4.350 0.005 0.000 0.278 787 T C 0.335 175.041 174.700 0.010 0.000 1.010 787 T CA -0.590 61.515 62.100 0.007 0.000 0.909 787 T CB -1.114 67.758 68.868 0.008 0.000 1.122 787 T HN -0.136 nan 8.240 nan 0.000 0.536 788 N N 1.692 120.399 118.700 0.011 0.000 2.721 788 N HA -0.157 4.586 4.740 0.005 0.000 0.249 788 N C 0.444 175.966 175.510 0.021 0.000 1.072 788 N CA 1.102 54.161 53.050 0.016 0.000 0.710 788 N CB -1.091 37.404 38.487 0.012 0.000 0.993 788 N HN 0.749 nan 8.380 nan 0.000 0.547 789 E N -0.802 119.411 120.200 0.021 0.000 2.431 789 E HA 0.027 4.380 4.350 0.005 0.000 0.200 789 E C -0.382 176.234 176.600 0.027 0.000 0.995 789 E CA -0.025 56.388 56.400 0.022 0.000 0.915 789 E CB 0.410 30.120 29.700 0.017 0.000 0.930 789 E HN 0.324 nan 8.360 nan 0.000 0.496 790 D N 0.755 121.176 120.400 0.034 0.000 2.294 790 D HA 0.167 4.810 4.640 0.005 0.000 0.250 790 D C -0.462 175.873 176.300 0.058 0.000 1.058 790 D CA -0.467 53.558 54.000 0.042 0.000 0.950 790 D CB 1.867 42.694 40.800 0.045 0.000 1.158 790 D HN -0.059 nan 8.370 nan 0.000 0.453 791 L N 2.407 123.665 121.223 0.058 0.000 2.264 791 L HA 0.214 4.557 4.340 0.005 0.000 0.287 791 L C -1.190 175.734 176.870 0.090 0.000 1.039 791 L CA -0.739 54.139 54.840 0.064 0.000 0.829 791 L CB 0.287 42.364 42.059 0.030 0.000 1.211 791 L HN 0.235 nan 8.230 nan 0.000 0.427 792 Y N 5.971 126.277 120.300 0.010 0.000 2.402 792 Y HA 0.477 5.030 4.550 0.005 0.000 0.333 792 Y C -0.517 175.390 175.900 0.013 0.000 1.076 792 Y CA -0.078 58.029 58.100 0.010 0.000 1.299 792 Y CB 0.700 39.164 38.460 0.007 0.000 1.197 792 Y HN 0.656 nan 8.280 nan 0.000 0.517 793 I N 6.107 126.290 120.570 -0.646 0.000 2.647 793 I HA 0.587 4.760 4.170 0.005 0.000 0.295 793 I C -1.400 174.326 176.117 -0.652 0.000 1.078 793 I CA -0.338 60.680 61.300 -0.470 0.000 1.048 793 I CB 1.554 39.430 38.000 -0.207 0.000 1.239 793 I HN 0.746 nan 8.210 nan 0.000 0.421 794 S N 5.559 121.031 115.700 -0.381 0.000 2.536 794 S HA 0.647 5.119 4.470 0.005 0.000 0.271 794 S C -1.240 173.313 174.600 -0.079 0.000 1.134 794 S CA -0.727 57.338 58.200 -0.225 0.000 0.897 794 S CB 1.366 64.484 63.200 -0.137 0.000 1.094 794 S HN 0.666 nan 8.310 nan 0.000 0.473 795 C N 2.141 121.413 119.300 -0.046 0.000 2.417 795 C HA 0.869 5.332 4.460 0.005 0.000 0.324 795 C C 0.049 175.045 174.990 0.009 0.000 1.240 795 C CA -0.337 58.680 59.018 -0.002 0.000 1.632 795 C CB 1.239 28.975 27.740 -0.007 0.000 2.241 795 C HN 0.962 nan 8.230 nan 0.000 0.499 796 T N 4.307 118.882 114.554 0.036 0.000 2.812 796 T HA 0.549 4.902 4.350 0.005 0.000 0.282 796 T C -0.491 174.232 174.700 0.039 0.000 0.990 796 T CA -0.245 61.862 62.100 0.010 0.000 0.960 796 T CB 0.843 69.697 68.868 -0.024 0.000 0.948 796 T HN 0.565 nan 8.240 nan 0.000 0.438 797 M N 4.715 124.323 119.600 0.014 0.000 1.999 797 M HA 0.275 4.758 4.480 0.005 0.000 0.299 797 M C -2.097 174.205 176.300 0.004 0.000 0.900 797 M CA -2.054 53.276 55.300 0.050 0.000 0.904 797 M CB 2.496 35.121 32.600 0.042 0.000 1.477 797 M HN 0.249 nan 8.290 nan 0.000 0.403 798 P HA 0.018 nan 4.420 nan 0.000 0.241 798 P C 0.199 177.488 177.300 -0.018 0.000 1.191 798 P CA 0.665 63.713 63.100 -0.087 0.000 0.771 798 P CB 0.232 31.786 31.700 -0.244 0.000 0.929 799 S N -1.297 114.428 115.700 0.042 0.000 2.569 799 S HA 0.335 4.807 4.470 0.005 0.000 0.215 799 S C -0.107 174.531 174.600 0.064 0.000 1.096 799 S CA -0.619 57.611 58.200 0.050 0.000 1.183 799 S CB -1.165 62.077 63.200 0.069 0.000 1.324 799 S HN -0.092 nan 8.310 nan 0.000 0.421 800 I N 2.454 123.060 120.570 0.061 0.000 2.406 800 I HA 0.146 4.319 4.170 0.005 0.000 0.293 800 I C 0.064 176.244 176.117 0.106 0.000 1.101 800 I CA 0.165 61.525 61.300 0.099 0.000 1.334 800 I CB 0.309 38.360 38.000 0.085 0.000 1.421 800 I HN 0.403 nan 8.210 nan 0.000 0.513 801 E N 7.428 127.720 120.200 0.153 0.000 2.115 801 E HA 0.651 5.003 4.350 0.005 0.000 0.282 801 E C -0.641 175.998 176.600 0.065 0.000 0.987 801 E CA -0.177 56.286 56.400 0.105 0.000 0.797 801 E CB 1.845 31.610 29.700 0.107 0.000 1.086 801 E HN 0.471 nan 8.360 nan 0.000 0.397 802 I N 1.493 122.046 120.570 -0.030 0.000 3.066 802 I HA 0.692 4.864 4.170 0.005 0.000 0.307 802 I C -1.049 174.995 176.117 -0.122 0.000 1.366 802 I CA -0.477 60.735 61.300 -0.147 0.000 0.972 802 I CB 2.238 40.162 38.000 -0.126 0.000 1.307 802 I HN 0.598 nan 8.210 nan 0.000 0.470 803 G N 0.556 109.262 108.800 -0.158 0.000 2.632 803 G HA2 0.428 4.391 3.960 0.005 0.000 0.292 803 G HA3 0.428 4.391 3.960 0.005 0.000 0.292 803 G C -0.409 174.419 174.900 -0.119 0.000 1.465 803 G CA 0.270 45.299 45.100 -0.119 0.000 0.824 803 G HN 0.634 nan 8.290 nan 0.000 0.509 804 T N -2.684 111.813 114.554 -0.095 0.000 3.044 804 T HA 0.464 4.817 4.350 0.005 0.000 0.260 804 T C 0.287 174.951 174.700 -0.061 0.000 1.019 804 T CA 0.199 62.252 62.100 -0.079 0.000 0.921 804 T CB 0.377 69.203 68.868 -0.069 0.000 1.053 804 T HN 0.642 nan 8.240 nan 0.000 0.533 805 V N 0.731 120.609 119.914 -0.059 0.000 2.823 805 V HA 0.837 4.960 4.120 0.005 0.000 0.312 805 V C 0.645 176.719 176.094 -0.033 0.000 1.072 805 V CA -0.118 62.158 62.300 -0.039 0.000 0.937 805 V CB 0.940 32.745 31.823 -0.030 0.000 1.013 805 V HN 0.842 nan 8.190 nan 0.000 0.430 806 G N 1.823 110.610 108.800 -0.021 0.000 2.712 806 G HA2 0.436 4.398 3.960 0.005 0.000 0.686 806 G HA3 0.436 4.398 3.960 0.005 0.000 0.686 806 G C 0.489 175.377 174.900 -0.019 0.000 1.321 806 G CA -0.154 44.938 45.100 -0.014 0.000 0.813 806 G HN 2.415 nan 8.290 nan 0.000 0.599 807 G N 0.028 108.822 108.800 -0.010 0.000 2.556 807 G HA2 0.177 4.140 3.960 0.005 0.000 0.283 807 G HA3 0.177 4.140 3.960 0.005 0.000 0.283 807 G C 1.876 176.771 174.900 -0.008 0.000 1.177 807 G CA 1.836 46.932 45.100 -0.008 0.000 0.978 807 G HN 2.519 nan 8.290 nan 0.000 0.554 808 G N -0.352 108.442 108.800 -0.011 0.000 2.744 808 G HA2 0.273 4.236 3.960 0.005 0.000 0.211 808 G HA3 0.273 4.236 3.960 0.005 0.000 0.211 808 G C 1.697 176.586 174.900 -0.018 0.000 1.143 808 G CA 2.089 47.186 45.100 -0.005 0.000 0.788 808 G HN 1.876 nan 8.290 nan 0.000 0.534 809 T N -2.100 112.435 114.554 -0.032 0.000 3.148 809 T HA 0.037 4.390 4.350 0.005 0.000 0.253 809 T C 1.664 176.346 174.700 -0.030 0.000 1.134 809 T CA 0.355 62.432 62.100 -0.037 0.000 1.051 809 T CB -0.125 68.713 68.868 -0.051 0.000 0.959 809 T HN 0.078 nan 8.240 nan 0.000 0.525 810 N N 1.012 119.697 118.700 -0.024 0.000 2.412 810 N HA 0.225 4.968 4.740 0.005 0.000 0.184 810 N C 0.157 175.645 175.510 -0.036 0.000 1.101 810 N CA 0.167 53.201 53.050 -0.025 0.000 0.881 810 N CB 0.027 38.503 38.487 -0.018 0.000 0.969 810 N HN 0.508 nan 8.380 nan 0.000 0.459 811 L N 0.895 122.097 121.223 -0.034 0.000 2.312 811 L HA 0.282 4.625 4.340 0.005 0.000 0.281 811 L C 1.645 178.480 176.870 -0.058 0.000 1.070 811 L CA -0.462 54.346 54.840 -0.053 0.000 0.805 811 L CB 1.459 43.507 42.059 -0.019 0.000 1.174 811 L HN -0.128 nan 8.230 nan 0.000 0.434 812 L N 2.526 123.694 121.223 -0.092 0.000 2.046 812 L HA -0.101 4.241 4.340 0.005 0.000 0.208 812 L C -0.411 176.425 176.870 -0.057 0.000 1.077 812 L CA 1.295 56.088 54.840 -0.078 0.000 0.747 812 L CB -1.420 40.577 42.059 -0.104 0.000 0.896 812 L HN 0.580 nan 8.230 nan 0.000 0.432 813 P HA -0.180 nan 4.420 nan 0.000 0.215 813 P C 1.442 178.734 177.300 -0.013 0.000 1.153 813 P CA 1.199 64.284 63.100 -0.026 0.000 0.853 813 P CB 0.069 31.766 31.700 -0.005 0.000 0.788 814 Q N -0.626 119.168 119.800 -0.011 0.000 2.119 814 Q HA -0.138 4.205 4.340 0.005 0.000 0.201 814 Q C 2.313 178.302 176.000 -0.018 0.000 0.972 814 Q CA 1.400 57.197 55.803 -0.010 0.000 0.847 814 Q CB -0.742 27.990 28.738 -0.010 0.000 0.903 814 Q HN 0.387 nan 8.270 nan 0.000 0.433 815 Q N -0.608 119.178 119.800 -0.024 0.000 2.170 815 Q HA -0.101 4.242 4.340 0.005 0.000 0.203 815 Q C 1.977 177.967 176.000 -0.017 0.000 0.976 815 Q CA 1.117 56.905 55.803 -0.024 0.000 0.858 815 Q CB -0.155 28.566 28.738 -0.028 0.000 0.907 815 Q HN 0.437 nan 8.270 nan 0.000 0.433 816 A N 0.107 122.918 122.820 -0.015 0.000 1.902 816 A HA -0.185 4.138 4.320 0.005 0.000 0.217 816 A C 2.261 179.845 177.584 -0.000 0.000 1.181 816 A CA 1.219 53.251 52.037 -0.009 0.000 0.623 816 A CB -0.798 18.196 19.000 -0.010 0.000 0.818 816 A HN 0.479 nan 8.150 nan 0.000 0.443 817 C N -0.817 118.482 119.300 -0.000 0.000 2.440 817 C HA 0.026 4.489 4.460 0.005 0.000 0.278 817 C C 2.599 177.592 174.990 0.004 0.000 1.295 817 C CA 0.813 59.835 59.018 0.006 0.000 1.738 817 C CB -1.455 26.288 27.740 0.005 0.000 1.987 817 C HN 0.618 nan 8.230 nan 0.000 0.492 818 L N 0.186 121.405 121.223 -0.007 0.000 2.093 818 L HA -0.203 4.140 4.340 0.005 0.000 0.208 818 L C 2.707 179.581 176.870 0.006 0.000 1.085 818 L CA 1.462 56.295 54.840 -0.011 0.000 0.755 818 L CB -0.647 41.397 42.059 -0.025 0.000 0.904 818 L HN 0.440 nan 8.230 nan 0.000 0.435 819 Q N -0.766 119.038 119.800 0.007 0.000 2.172 819 Q HA -0.144 4.198 4.340 0.005 0.000 0.200 819 Q C 2.351 178.369 176.000 0.031 0.000 0.964 819 Q CA 1.128 56.940 55.803 0.015 0.000 0.855 819 Q CB -0.034 28.708 28.738 0.006 0.000 0.918 819 Q HN 0.489 nan 8.270 nan 0.000 0.444 820 M N 0.056 119.676 119.600 0.033 0.000 2.106 820 M HA -0.226 4.257 4.480 0.005 0.000 0.259 820 M C 1.615 177.970 176.300 0.091 0.000 1.068 820 M CA 1.511 56.840 55.300 0.049 0.000 1.100 820 M CB -0.105 32.523 32.600 0.046 0.000 1.351 820 M HN 0.233 nan 8.290 nan 0.000 0.404 821 L N -1.183 120.102 121.223 0.103 0.000 2.558 821 L HA 0.178 4.521 4.340 0.005 0.000 0.225 821 L C 1.195 178.189 176.870 0.206 0.000 1.128 821 L CA 0.157 55.111 54.840 0.191 0.000 0.868 821 L CB -0.337 41.765 42.059 0.072 0.000 1.006 821 L HN 0.586 nan 8.230 nan 0.000 0.454 822 G N 0.964 109.832 108.800 0.112 0.000 2.198 822 G HA2 -0.245 3.718 3.960 0.005 0.000 0.257 822 G HA3 -0.245 3.718 3.960 0.005 0.000 0.257 822 G C 0.521 175.462 174.900 0.068 0.000 1.042 822 G CA 0.383 45.536 45.100 0.088 0.000 0.791 822 G HN 0.377 nan 8.290 nan 0.000 0.502 823 V N -3.723 116.214 119.914 0.038 0.000 3.337 823 V HA 0.467 4.589 4.120 0.005 0.000 0.307 823 V C 0.695 176.781 176.094 -0.013 0.000 1.505 823 V CA 0.495 62.799 62.300 0.007 0.000 1.072 823 V CB 0.762 32.574 31.823 -0.019 0.000 0.929 823 V HN 0.442 nan 8.190 nan 0.000 0.455 824 Q N 2.037 121.833 119.800 -0.007 0.000 2.330 824 Q HA 0.447 4.789 4.340 0.005 0.000 0.279 824 Q C 0.768 176.758 176.000 -0.017 0.000 1.024 824 Q CA 1.911 57.704 55.803 -0.016 0.000 0.900 824 Q CB 0.930 29.662 28.738 -0.011 0.000 1.221 824 Q HN 1.213 nan 8.270 nan 0.000 0.396 825 G N 2.235 111.020 108.800 -0.025 0.000 2.750 825 G HA2 -0.161 3.801 3.960 0.005 0.000 0.228 825 G HA3 -0.161 3.801 3.960 0.005 0.000 0.228 825 G C -0.538 174.346 174.900 -0.026 0.000 1.367 825 G CA -0.266 44.822 45.100 -0.021 0.000 0.871 825 G HN 1.021 nan 8.290 nan 0.000 0.560 826 A N -1.303 121.507 122.820 -0.017 0.000 2.366 826 A HA 0.538 4.860 4.320 0.005 0.000 0.249 826 A C 0.835 178.412 177.584 -0.012 0.000 1.084 826 A CA 0.808 52.832 52.037 -0.023 0.000 0.794 826 A CB 0.789 19.794 19.000 0.009 0.000 1.034 826 A HN 2.373 nan 8.150 nan 0.000 0.491 827 C N 3.145 122.433 119.300 -0.021 0.000 2.258 827 C HA 0.474 4.937 4.460 0.005 0.000 0.321 827 C C 1.485 176.486 174.990 0.018 0.000 1.168 827 C CA -0.836 58.180 59.018 -0.004 0.000 1.531 827 C CB -1.188 26.544 27.740 -0.014 0.000 2.095 827 C HN 0.994 nan 8.230 nan 0.000 0.449 828 K N 2.406 122.826 120.400 0.033 0.000 2.032 828 K HA -0.134 4.188 4.320 0.005 0.000 0.209 828 K C 1.038 177.671 176.600 0.055 0.000 1.048 828 K CA 2.018 58.338 56.287 0.054 0.000 0.927 828 K CB -0.044 32.483 32.500 0.044 0.000 0.712 828 K HN 0.561 nan 8.250 nan 0.000 0.441 829 D N 0.638 121.061 120.400 0.038 0.000 2.117 829 D HA -0.095 4.548 4.640 0.005 0.000 0.198 829 D C 0.236 176.560 176.300 0.040 0.000 0.982 829 D CA 1.109 55.130 54.000 0.036 0.000 0.828 829 D CB -0.169 40.646 40.800 0.026 0.000 0.967 829 D HN 0.167 nan 8.370 nan 0.000 0.464 830 N N 0.144 118.862 118.700 0.031 0.000 2.790 830 N HA 0.202 4.944 4.740 0.005 0.000 0.256 830 N C -2.893 172.618 175.510 0.003 0.000 1.409 830 N CA -1.784 51.280 53.050 0.024 0.000 0.799 830 N CB 1.170 39.666 38.487 0.015 0.000 1.170 830 N HN -0.246 nan 8.380 nan 0.000 0.507 831 P HA 0.187 nan 4.420 nan 0.000 0.263 831 P C 0.757 177.967 177.300 -0.150 0.000 1.195 831 P CA 0.763 63.814 63.100 -0.082 0.000 0.762 831 P CB 0.529 32.241 31.700 0.020 0.000 0.799 832 G N 2.966 111.649 108.800 -0.195 0.000 2.176 832 G HA2 -0.249 3.714 3.960 0.005 0.000 0.232 832 G HA3 -0.249 3.714 3.960 0.005 0.000 0.232 832 G C 1.003 175.850 174.900 -0.087 0.000 0.986 832 G CA 0.352 45.359 45.100 -0.156 0.000 0.643 832 G HN 0.521 nan 8.290 nan 0.000 0.522 833 E N 0.950 121.112 120.200 -0.063 0.000 2.170 833 E HA 0.056 4.409 4.350 0.005 0.000 0.191 833 E C 2.194 178.774 176.600 -0.034 0.000 0.981 833 E CA 1.518 57.898 56.400 -0.034 0.000 0.830 833 E CB -0.262 29.430 29.700 -0.014 0.000 0.775 833 E HN 0.409 nan 8.360 nan 0.000 0.470 834 N N 0.380 119.054 118.700 -0.044 0.000 2.142 834 N HA -0.071 4.671 4.740 0.005 0.000 0.186 834 N C 1.528 177.002 175.510 -0.060 0.000 1.023 834 N CA 1.609 54.633 53.050 -0.042 0.000 0.852 834 N CB -0.534 37.928 38.487 -0.042 0.000 0.998 834 N HN 0.288 nan 8.380 nan 0.000 0.424 835 A N 0.975 123.750 122.820 -0.075 0.000 1.969 835 A HA -0.032 4.290 4.320 0.005 0.000 0.218 835 A C 2.223 179.766 177.584 -0.068 0.000 1.169 835 A CA 0.895 52.883 52.037 -0.081 0.000 0.635 835 A CB -0.276 18.670 19.000 -0.090 0.000 0.810 835 A HN 0.183 nan 8.150 nan 0.000 0.445 836 R N -1.181 119.285 120.500 -0.058 0.000 2.092 836 R HA -0.136 4.207 4.340 0.005 0.000 0.231 836 R C 2.430 178.699 176.300 -0.051 0.000 1.119 836 R CA 1.553 57.626 56.100 -0.045 0.000 0.970 836 R CB -0.142 30.138 30.300 -0.033 0.000 0.864 836 R HN 0.616 nan 8.270 nan 0.000 0.440 837 Q N 0.754 120.520 119.800 -0.056 0.000 2.083 837 Q HA -0.106 4.236 4.340 0.005 0.000 0.198 837 Q C 1.835 177.745 176.000 -0.151 0.000 0.969 837 Q CA 1.179 56.935 55.803 -0.077 0.000 0.838 837 Q CB -0.194 28.523 28.738 -0.036 0.000 0.900 837 Q HN 0.190 nan 8.270 nan 0.000 0.436 838 L N 0.224 121.370 121.223 -0.128 0.000 2.046 838 L HA 0.003 4.346 4.340 0.005 0.000 0.208 838 L C 2.072 178.876 176.870 -0.111 0.000 1.077 838 L CA 2.167 56.922 54.840 -0.142 0.000 0.747 838 L CB -1.144 40.848 42.059 -0.113 0.000 0.896 838 L HN 0.263 nan 8.230 nan 0.000 0.432 839 A N -0.446 122.329 122.820 -0.075 0.000 1.902 839 A HA -0.234 4.089 4.320 0.005 0.000 0.217 839 A C 2.405 179.957 177.584 -0.052 0.000 1.181 839 A CA 1.866 53.881 52.037 -0.037 0.000 0.623 839 A CB -0.512 18.473 19.000 -0.024 0.000 0.818 839 A HN 0.498 nan 8.150 nan 0.000 0.443 840 R N -0.636 119.816 120.500 -0.080 0.000 2.092 840 R HA 0.015 4.358 4.340 0.005 0.000 0.231 840 R C 1.931 178.153 176.300 -0.130 0.000 1.119 840 R CA 1.462 57.512 56.100 -0.083 0.000 0.970 840 R CB -0.458 29.799 30.300 -0.071 0.000 0.864 840 R HN 0.568 nan 8.270 nan 0.000 0.440 841 I N 0.057 120.490 120.570 -0.230 0.000 2.226 841 I HA -0.265 3.908 4.170 0.005 0.000 0.245 841 I C 2.104 178.135 176.117 -0.143 0.000 1.100 841 I CA 1.096 62.217 61.300 -0.298 0.000 1.374 841 I CB -0.162 37.553 38.000 -0.474 0.000 1.057 841 I HN -0.019 nan 8.210 nan 0.000 0.413 842 V N -0.174 119.689 119.914 -0.085 0.000 2.307 842 V HA -0.342 3.781 4.120 0.005 0.000 0.245 842 V C 2.533 178.605 176.094 -0.036 0.000 1.045 842 V CA 1.970 64.254 62.300 -0.027 0.000 1.024 842 V CB -0.509 31.343 31.823 0.049 0.000 0.651 842 V HN 0.649 nan 8.190 nan 0.000 0.449 843 C N 0.815 120.094 119.300 -0.035 0.000 2.435 843 C HA -0.027 4.436 4.460 0.005 0.000 0.279 843 C C 2.870 177.838 174.990 -0.036 0.000 1.321 843 C CA 0.861 59.861 59.018 -0.031 0.000 1.752 843 C CB -1.525 26.202 27.740 -0.022 0.000 1.959 843 C HN 0.645 nan 8.230 nan 0.000 0.500 844 G N -0.584 108.191 108.800 -0.042 0.000 2.394 844 G HA2 -0.095 3.868 3.960 0.005 0.000 0.215 844 G HA3 -0.095 3.868 3.960 0.005 0.000 0.215 844 G C 1.779 176.664 174.900 -0.025 0.000 1.165 844 G CA 1.438 46.521 45.100 -0.028 0.000 0.784 844 G HN 0.516 nan 8.290 nan 0.000 0.535 845 T N 0.966 115.499 114.554 -0.035 0.000 2.821 845 T HA -0.082 4.270 4.350 0.005 0.000 0.267 845 T C 2.510 177.180 174.700 -0.050 0.000 1.046 845 T CA 1.031 63.113 62.100 -0.030 0.000 1.139 845 T CB -0.178 68.670 68.868 -0.032 0.000 0.871 845 T HN 0.039 nan 8.240 nan 0.000 0.454 846 V N 1.618 121.492 119.914 -0.066 0.000 2.295 846 V HA -0.197 3.925 4.120 0.005 0.000 0.246 846 V C 2.448 178.498 176.094 -0.074 0.000 1.049 846 V CA 1.811 64.052 62.300 -0.098 0.000 1.024 846 V CB -0.540 31.231 31.823 -0.087 0.000 0.648 846 V HN 0.487 nan 8.190 nan 0.000 0.447 847 M N -0.372 119.200 119.600 -0.047 0.000 2.117 847 M HA -0.180 4.302 4.480 0.005 0.000 0.262 847 M C 2.158 178.445 176.300 -0.022 0.000 1.065 847 M CA 2.161 57.439 55.300 -0.036 0.000 1.114 847 M CB -0.284 32.291 32.600 -0.042 0.000 1.361 847 M HN 0.374 nan 8.290 nan 0.000 0.408 848 A N 0.044 122.855 122.820 -0.016 0.000 1.908 848 A HA -0.093 4.230 4.320 0.005 0.000 0.218 848 A C 2.254 179.851 177.584 0.022 0.000 1.181 848 A CA 1.898 53.937 52.037 0.003 0.000 0.627 848 A CB -1.667 17.338 19.000 0.009 0.000 0.818 848 A HN 0.626 nan 8.150 nan 0.000 0.445 849 G N -0.647 108.156 108.800 0.006 0.000 2.422 849 G HA2 -0.182 3.781 3.960 0.005 0.000 0.218 849 G HA3 -0.182 3.781 3.960 0.005 0.000 0.218 849 G C 1.405 176.422 174.900 0.195 0.000 1.146 849 G CA 0.979 46.117 45.100 0.063 0.000 0.769 849 G HN 0.509 nan 8.290 nan 0.000 0.547 850 E N 0.240 120.483 120.200 0.073 0.000 2.072 850 E HA 0.018 4.371 4.350 0.005 0.000 0.190 850 E C 2.604 179.245 176.600 0.069 0.000 0.982 850 E CA 0.123 56.582 56.400 0.098 0.000 0.803 850 E CB -0.358 29.364 29.700 0.036 0.000 0.755 850 E HN 0.385 nan 8.360 nan 0.000 0.453 851 L N 0.682 121.926 121.223 0.036 0.000 1.989 851 L HA -0.225 4.118 4.340 0.005 0.000 0.211 851 L C 2.682 179.567 176.870 0.025 0.000 1.071 851 L CA 1.360 56.211 54.840 0.019 0.000 0.749 851 L CB -0.313 41.750 42.059 0.006 0.000 0.890 851 L HN 0.132 nan 8.230 nan 0.000 0.431 852 S N -0.427 115.298 115.700 0.041 0.000 2.338 852 S HA -0.192 4.281 4.470 0.005 0.000 0.218 852 S C 1.829 176.429 174.600 0.001 0.000 1.032 852 S CA 1.444 59.660 58.200 0.026 0.000 0.999 852 S CB -0.273 62.950 63.200 0.039 0.000 0.905 852 S HN 0.315 nan 8.310 nan 0.000 0.439 853 L N 1.731 122.957 121.223 0.005 0.000 2.046 853 L HA 0.010 4.353 4.340 0.005 0.000 0.208 853 L C 2.212 179.042 176.870 -0.066 0.000 1.077 853 L CA 1.879 56.659 54.840 -0.100 0.000 0.747 853 L CB -0.653 41.221 42.059 -0.309 0.000 0.896 853 L HN 0.308 nan 8.230 nan 0.000 0.432 854 M N -0.722 118.869 119.600 -0.016 0.000 2.213 854 M HA -0.106 4.377 4.480 0.005 0.000 0.263 854 M C 2.376 178.664 176.300 -0.021 0.000 1.062 854 M CA 1.620 56.913 55.300 -0.013 0.000 1.105 854 M CB -1.610 30.996 32.600 0.010 0.000 1.385 854 M HN 0.461 nan 8.290 nan 0.000 0.417 855 A N 0.114 122.923 122.820 -0.018 0.000 1.930 855 A HA 0.061 4.384 4.320 0.005 0.000 0.217 855 A C 2.419 179.978 177.584 -0.042 0.000 1.175 855 A CA 1.843 53.868 52.037 -0.020 0.000 0.627 855 A CB -0.781 18.212 19.000 -0.011 0.000 0.815 855 A HN 0.461 nan 8.150 nan 0.000 0.443 856 A N -0.361 122.422 122.820 -0.061 0.000 1.930 856 A HA 0.024 4.347 4.320 0.005 0.000 0.217 856 A C 2.123 179.639 177.584 -0.114 0.000 1.175 856 A CA 1.386 53.364 52.037 -0.099 0.000 0.627 856 A CB -0.505 18.433 19.000 -0.104 0.000 0.815 856 A HN 0.462 nan 8.150 nan 0.000 0.443 857 L N -1.039 120.133 121.223 -0.086 0.000 2.156 857 L HA -0.096 4.247 4.340 0.005 0.000 0.208 857 L C 2.992 179.828 176.870 -0.056 0.000 1.095 857 L CA 0.865 55.660 54.840 -0.075 0.000 0.770 857 L CB -0.396 41.628 42.059 -0.060 0.000 0.914 857 L HN 0.414 nan 8.230 nan 0.000 0.439 858 A N -0.092 122.703 122.820 -0.041 0.000 1.968 858 A HA -0.033 4.290 4.320 0.005 0.000 0.217 858 A C 2.447 180.020 177.584 -0.019 0.000 1.169 858 A CA 1.416 53.440 52.037 -0.021 0.000 0.638 858 A CB -0.462 18.532 19.000 -0.010 0.000 0.812 858 A HN 0.365 nan 8.150 nan 0.000 0.446 859 A N -1.323 121.471 122.820 -0.042 0.000 2.016 859 A HA 0.435 4.758 4.320 0.005 0.000 0.217 859 A C 1.705 179.264 177.584 -0.042 0.000 1.162 859 A CA 1.527 53.548 52.037 -0.028 0.000 0.662 859 A CB -1.014 17.954 19.000 -0.053 0.000 0.812 859 A HN 2.068 nan 8.150 nan 0.000 0.450 860 G N -0.703 108.024 108.800 -0.122 0.000 2.632 860 G HA2 0.009 3.971 3.960 0.005 0.000 0.224 860 G HA3 0.009 3.971 3.960 0.005 0.000 0.224 860 G C 0.114 174.832 174.900 -0.305 0.000 1.341 860 G CA 0.248 45.293 45.100 -0.091 0.000 0.880 860 G HN 2.341 nan 8.290 nan 0.000 0.566 861 H N 0.000 119.063 119.070 -0.011 0.000 2.539 861 H HA 0.000 4.559 4.556 0.005 0.000 0.296 861 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 861 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496