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 3ccz_1_D DATA FIRST_RESID 458 DATA SEQUENCE GAKFLSDAEI IQLVNXXXXX XXXXETLIET HERGVSIRRQ LLSKKLSEPS DATA SEQUENCE SLQYLPYRDY NYSLVMGACC ENVIGYMPIP VGVAGPLCLD EKEFQVPMAT DATA SEQUENCE TEGCLVASTN RGCRAIGLGG GASSRVLADG MTRGPVVRLP RACDSAEVKA DATA SEQUENCE WLETSEGFAV IKEAFDSTSR FARLQKLHTS IAGRNLYIRF QSRSGDAMGM DATA SEQUENCE NMISKGTEKA LSKLHEYFPE MQILAVSGNY CTDKKPAAIN WIEGRGKSVV DATA SEQUENCE CEAVIPAKVV REVLKTTTEA MIEVNINKNL VGSAMAGSIG GYNAHAANIV DATA SEQUENCE TAIYIACGQD AAQNVGSSNC ITLMEASGPT NEDLYISCTM PSIEIGTVGG DATA SEQUENCE GTNLLPQQAC LQMLGVQGAC KDNPGENARQ LARIVCGTVM AGELSLMAAL DATA SEQUENCE AAG 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 458 G HA2 0.000 nan 3.960 nan 0.000 0.244 458 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 458 G C 0.000 175.012 174.900 0.187 0.000 0.946 458 G CA 0.000 45.269 45.100 0.282 0.000 0.502 459 A N 0.769 123.630 122.820 0.068 0.000 1.968 459 A HA 0.227 4.547 4.320 0.000 0.000 0.217 459 A C 1.987 179.555 177.584 -0.026 0.000 1.169 459 A CA 2.252 54.301 52.037 0.021 0.000 0.638 459 A CB -0.324 18.674 19.000 -0.003 0.000 0.812 459 A HN 0.341 nan 8.150 nan 0.000 0.446 460 K N -1.180 119.140 120.400 -0.134 0.000 2.148 460 K HA -0.072 4.248 4.320 0.000 0.000 0.204 460 K C 1.429 177.881 176.600 -0.247 0.000 1.050 460 K CA 1.379 57.516 56.287 -0.251 0.000 0.942 460 K CB -0.275 31.972 32.500 -0.422 0.000 0.724 460 K HN 0.481 nan 8.250 nan 0.000 0.446 461 F N 1.165 121.113 119.950 -0.002 0.000 2.206 461 F HA 0.007 4.535 4.527 0.000 0.000 0.298 461 F C 0.808 176.607 175.800 -0.001 0.000 1.090 461 F CA 0.041 58.041 58.000 -0.001 0.000 1.323 461 F CB -0.045 38.953 39.000 -0.002 0.000 1.028 461 F HN -0.132 nan 8.300 nan 0.000 0.492 462 L N 0.704 122.026 121.223 0.166 0.000 2.439 462 L HA 0.129 4.469 4.340 0.000 0.000 0.269 462 L C 0.910 177.813 176.870 0.054 0.000 1.179 462 L CA -0.580 54.317 54.840 0.094 0.000 0.828 462 L CB 0.591 42.692 42.059 0.071 0.000 1.106 462 L HN 0.066 nan 8.230 nan 0.000 0.467 463 S N 0.119 115.844 115.700 0.043 0.000 2.661 463 S HA 0.154 4.624 4.470 0.000 0.000 0.265 463 S C 0.471 175.082 174.600 0.019 0.000 1.225 463 S CA -0.606 57.611 58.200 0.028 0.000 0.986 463 S CB 1.124 64.340 63.200 0.027 0.000 1.008 463 S HN 0.633 nan 8.310 nan 0.000 0.565 464 D N 0.939 121.347 120.400 0.014 0.000 2.117 464 D HA 0.071 4.711 4.640 0.000 0.000 0.198 464 D C 2.080 178.383 176.300 0.005 0.000 0.982 464 D CA 1.723 55.728 54.000 0.008 0.000 0.828 464 D CB -0.492 40.314 40.800 0.009 0.000 0.967 464 D HN 0.681 nan 8.370 nan 0.000 0.464 465 A N 0.120 122.944 122.820 0.007 0.000 2.066 465 A HA -0.100 4.220 4.320 0.000 0.000 0.218 465 A C 1.982 179.569 177.584 0.006 0.000 1.157 465 A CA 1.127 53.166 52.037 0.004 0.000 0.670 465 A CB -0.290 18.713 19.000 0.005 0.000 0.804 465 A HN 0.071 nan 8.150 nan 0.000 0.453 466 E N -0.175 120.031 120.200 0.010 0.000 2.112 466 E HA -0.057 4.293 4.350 0.000 0.000 0.190 466 E C 1.702 178.308 176.600 0.010 0.000 0.979 466 E CA 0.855 57.262 56.400 0.012 0.000 0.814 466 E CB -0.060 29.652 29.700 0.020 0.000 0.762 466 E HN 0.499 nan 8.360 nan 0.000 0.460 467 I N 0.406 120.982 120.570 0.009 0.000 2.406 467 I HA -0.137 4.033 4.170 0.000 0.000 0.249 467 I C 2.101 178.218 176.117 -0.000 0.000 1.122 467 I CA 0.925 62.229 61.300 0.005 0.000 1.431 467 I CB -0.737 37.265 38.000 0.004 0.000 1.087 467 I HN 0.189 nan 8.210 nan 0.000 0.424 468 I N 0.452 121.020 120.570 -0.003 0.000 2.252 468 I HA -0.254 3.916 4.170 0.000 0.000 0.245 468 I C 2.504 178.618 176.117 -0.005 0.000 1.102 468 I CA 1.043 62.339 61.300 -0.007 0.000 1.385 468 I CB -0.323 37.670 38.000 -0.011 0.000 1.064 468 I HN 0.234 nan 8.210 nan 0.000 0.414 469 Q N 0.048 119.847 119.800 -0.002 0.000 2.297 469 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 469 Q C 2.246 178.246 176.000 -0.001 0.000 0.962 469 Q CA 1.038 56.840 55.803 -0.002 0.000 0.879 469 Q CB -0.069 28.669 28.738 -0.000 0.000 0.947 469 Q HN 0.418 nan 8.270 nan 0.000 0.462 470 L N -0.367 120.856 121.223 0.001 0.000 2.109 470 L HA -0.118 4.222 4.340 0.000 0.000 0.207 470 L C 2.193 179.063 176.870 -0.000 0.000 1.086 470 L CA 0.977 55.818 54.840 0.002 0.000 0.760 470 L CB -0.269 41.792 42.059 0.004 0.000 0.910 470 L HN -0.048 nan 8.230 nan 0.000 0.437 471 V N -0.861 119.052 119.914 -0.002 0.000 2.323 471 V HA -0.148 3.972 4.120 0.000 0.000 0.244 471 V C 1.103 177.194 176.094 -0.004 0.000 1.041 471 V CA 0.930 63.228 62.300 -0.003 0.000 1.025 471 V CB -0.721 31.099 31.823 -0.005 0.000 0.656 471 V HN 0.439 nan 8.190 nan 0.000 0.451 483 T N 1.736 116.305 114.554 0.024 0.000 2.990 483 T HA 0.299 4.649 4.350 0.000 0.000 0.249 483 T C 2.013 176.719 174.700 0.010 0.000 1.039 483 T CA 0.106 62.222 62.100 0.025 0.000 1.036 483 T CB 0.568 69.450 68.868 0.023 0.000 0.994 483 T HN -0.060 nan 8.240 nan 0.000 0.489 484 L N 0.576 121.803 121.223 0.007 0.000 2.156 484 L HA 0.086 4.426 4.340 0.000 0.000 0.208 484 L C 2.040 178.905 176.870 -0.009 0.000 1.095 484 L CA 0.972 55.813 54.840 0.001 0.000 0.770 484 L CB -0.604 41.458 42.059 0.005 0.000 0.914 484 L HN 0.218 nan 8.230 nan 0.000 0.439 485 I N -0.656 119.908 120.570 -0.010 0.000 2.394 485 I HA -0.242 3.928 4.170 0.000 0.000 0.251 485 I C 1.747 177.837 176.117 -0.046 0.000 1.136 485 I CA 0.992 62.279 61.300 -0.022 0.000 1.425 485 I CB -0.053 37.939 38.000 -0.013 0.000 1.079 485 I HN 0.275 nan 8.210 nan 0.000 0.425 486 E N -0.688 119.481 120.200 -0.052 0.000 4.120 486 E HA -0.277 4.073 4.350 0.000 0.000 0.179 486 E C 1.042 177.531 176.600 -0.185 0.000 1.167 486 E CA 1.757 58.101 56.400 -0.094 0.000 2.466 486 E CB -1.302 28.345 29.700 -0.088 0.000 1.740 486 E HN 0.317 nan 8.360 nan 0.000 0.469 487 T N 0.003 114.462 114.554 -0.159 0.000 2.919 487 T HA 0.144 4.494 4.350 0.000 0.000 0.302 487 T C 0.914 175.533 174.700 -0.135 0.000 1.031 487 T CA 0.255 62.237 62.100 -0.197 0.000 1.127 487 T CB 0.509 69.321 68.868 -0.093 0.000 0.952 487 T HN 0.328 nan 8.240 nan 0.000 0.540 488 H N 2.698 121.790 119.070 0.037 0.000 2.372 488 H HA 0.070 4.627 4.556 0.000 0.000 0.301 488 H C 2.052 177.373 175.328 -0.012 0.000 1.065 488 H CA 1.347 57.415 56.048 0.034 0.000 1.364 488 H CB 0.044 29.878 29.762 0.120 0.000 1.406 488 H HN 0.777 nan 8.280 nan 0.000 0.521 489 E N 1.056 121.370 120.200 0.189 0.000 2.106 489 E HA -0.133 4.217 4.350 0.000 0.000 0.192 489 E C 2.326 179.002 176.600 0.127 0.000 0.984 489 E CA 0.322 56.825 56.400 0.172 0.000 0.806 489 E CB 0.207 30.046 29.700 0.231 0.000 0.750 489 E HN 0.210 nan 8.360 nan 0.000 0.458 490 R N -0.466 120.083 120.500 0.082 0.000 2.148 490 R HA -0.056 4.284 4.340 0.000 0.000 0.223 490 R C 2.217 178.533 176.300 0.026 0.000 1.088 490 R CA 1.115 57.252 56.100 0.061 0.000 0.985 490 R CB -0.218 30.098 30.300 0.027 0.000 0.880 490 R HN 0.184 nan 8.270 nan 0.000 0.451 491 G N -0.398 108.407 108.800 0.007 0.000 2.422 491 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 491 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 491 G C 1.270 176.135 174.900 -0.058 0.000 1.140 491 G CA 0.640 45.730 45.100 -0.016 0.000 0.775 491 G HN 0.200 nan 8.290 nan 0.000 0.545 492 V N 0.610 120.466 119.914 -0.096 0.000 2.548 492 V HA -0.112 4.008 4.120 0.000 0.000 0.249 492 V C 2.951 178.939 176.094 -0.177 0.000 1.055 492 V CA 1.960 64.162 62.300 -0.163 0.000 1.065 492 V CB 0.071 31.728 31.823 -0.277 0.000 0.681 492 V HN 0.463 nan 8.190 nan 0.000 0.462 493 S N -0.208 115.447 115.700 -0.075 0.000 2.383 493 S HA -0.089 4.381 4.470 0.000 0.000 0.227 493 S C 1.890 176.421 174.600 -0.115 0.000 1.026 493 S CA 1.394 59.521 58.200 -0.121 0.000 0.981 493 S CB -0.265 62.999 63.200 0.108 0.000 0.818 493 S HN 0.531 nan 8.310 nan 0.000 0.472 494 I N 0.772 121.303 120.570 -0.064 0.000 2.353 494 I HA -0.048 4.122 4.170 0.000 0.000 0.248 494 I C 2.702 178.777 176.117 -0.070 0.000 1.119 494 I CA 1.012 62.280 61.300 -0.053 0.000 1.417 494 I CB -0.232 37.750 38.000 -0.030 0.000 1.078 494 I HN 0.227 nan 8.210 nan 0.000 0.421 495 R N 0.874 121.322 120.500 -0.086 0.000 2.148 495 R HA -0.075 4.265 4.340 0.000 0.000 0.227 495 R C 2.343 178.579 176.300 -0.107 0.000 1.103 495 R CA 1.061 57.110 56.100 -0.085 0.000 0.983 495 R CB 0.004 30.254 30.300 -0.083 0.000 0.874 495 R HN 0.209 nan 8.270 nan 0.000 0.451 496 R N -0.414 119.991 120.500 -0.160 0.000 2.090 496 R HA -0.060 4.280 4.340 0.000 0.000 0.228 496 R C 2.263 178.485 176.300 -0.130 0.000 1.110 496 R CA 1.536 57.526 56.100 -0.183 0.000 0.973 496 R CB 0.006 30.112 30.300 -0.323 0.000 0.869 496 R HN 0.332 nan 8.270 nan 0.000 0.440 497 Q N 0.161 119.896 119.800 -0.109 0.000 2.123 497 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 497 Q C 2.066 178.033 176.000 -0.055 0.000 0.966 497 Q CA 1.032 56.791 55.803 -0.073 0.000 0.845 497 Q CB 0.062 28.766 28.738 -0.056 0.000 0.907 497 Q HN 0.306 nan 8.270 nan 0.000 0.439 498 L N 0.103 121.294 121.223 -0.053 0.000 2.093 498 L HA -0.178 4.162 4.340 0.000 0.000 0.208 498 L C 2.233 179.079 176.870 -0.040 0.000 1.085 498 L CA 0.477 55.294 54.840 -0.040 0.000 0.755 498 L CB -0.314 41.724 42.059 -0.036 0.000 0.904 498 L HN 0.244 nan 8.230 nan 0.000 0.435 499 L N -0.342 120.851 121.223 -0.051 0.000 2.141 499 L HA -0.144 4.197 4.340 0.000 0.000 0.209 499 L C 2.741 179.584 176.870 -0.044 0.000 1.094 499 L CA 1.920 56.731 54.840 -0.047 0.000 0.763 499 L CB -0.530 41.494 42.059 -0.058 0.000 0.908 499 L HN 0.355 nan 8.230 nan 0.000 0.437 500 S N -1.145 114.525 115.700 -0.050 0.000 2.383 500 S HA -0.205 4.266 4.470 0.000 0.000 0.227 500 S C 1.941 176.522 174.600 -0.031 0.000 1.026 500 S CA 1.106 59.280 58.200 -0.043 0.000 0.981 500 S CB -0.553 62.617 63.200 -0.050 0.000 0.818 500 S HN 0.541 nan 8.310 nan 0.000 0.472 501 K N 1.000 121.382 120.400 -0.029 0.000 2.432 501 K HA 0.142 4.462 4.320 0.000 0.000 0.196 501 K C 1.812 178.401 176.600 -0.018 0.000 1.038 501 K CA 0.667 56.941 56.287 -0.021 0.000 0.986 501 K CB 0.016 32.504 32.500 -0.020 0.000 0.782 501 K HN 0.433 nan 8.250 nan 0.000 0.485 502 K N 0.308 120.696 120.400 -0.020 0.000 2.379 502 K HA 0.128 4.449 4.320 0.000 0.000 0.194 502 K C 0.174 176.765 176.600 -0.015 0.000 1.031 502 K CA 0.149 56.426 56.287 -0.017 0.000 1.037 502 K CB 0.317 32.806 32.500 -0.018 0.000 0.824 502 K HN 0.022 nan 8.250 nan 0.000 0.516 503 L N 1.262 122.475 121.223 -0.017 0.000 2.334 503 L HA 0.105 4.445 4.340 0.000 0.000 0.277 503 L C 1.627 178.490 176.870 -0.012 0.000 1.075 503 L CA -0.454 54.378 54.840 -0.015 0.000 0.804 503 L CB 1.611 43.659 42.059 -0.018 0.000 1.174 503 L HN 0.072 nan 8.230 nan 0.000 0.438 504 S N 0.645 116.340 115.700 -0.009 0.000 2.400 504 S HA -0.099 4.371 4.470 0.000 0.000 0.232 504 S C 0.628 175.225 174.600 -0.006 0.000 1.025 504 S CA 0.874 59.071 58.200 -0.006 0.000 0.993 504 S CB -0.115 63.083 63.200 -0.005 0.000 0.808 504 S HN 0.663 nan 8.310 nan 0.000 0.478 505 E N 1.798 121.994 120.200 -0.006 0.000 2.183 505 E HA 0.267 4.617 4.350 0.000 0.000 0.250 505 E C -2.298 174.297 176.600 -0.010 0.000 0.901 505 E CA -2.192 54.205 56.400 -0.004 0.000 0.741 505 E CB 1.755 31.456 29.700 0.001 0.000 1.182 505 E HN 0.225 nan 8.360 nan 0.000 0.425 506 P HA -0.157 nan 4.420 nan 0.000 0.221 506 P C 1.176 178.461 177.300 -0.026 0.000 1.145 506 P CA 1.002 64.089 63.100 -0.022 0.000 0.795 506 P CB 0.192 31.878 31.700 -0.022 0.000 0.775 507 S N -2.396 113.293 115.700 -0.018 0.000 2.701 507 S HA 0.088 4.558 4.470 0.000 0.000 0.220 507 S C 1.620 176.215 174.600 -0.010 0.000 0.954 507 S CA 0.138 58.325 58.200 -0.021 0.000 0.936 507 S CB -1.026 62.167 63.200 -0.012 0.000 0.777 507 S HN -0.021 nan 8.310 nan 0.000 0.518 508 S N 2.032 117.729 115.700 -0.006 0.000 2.402 508 S HA 0.137 4.607 4.470 0.000 0.000 0.229 508 S C 1.460 176.062 174.600 0.004 0.000 1.021 508 S CA 0.891 59.096 58.200 0.008 0.000 0.974 508 S CB -0.409 62.790 63.200 -0.001 0.000 0.800 508 S HN 0.578 nan 8.310 nan 0.000 0.484 509 L N 1.440 122.646 121.223 -0.030 0.000 2.599 509 L HA 0.067 4.407 4.340 0.000 0.000 0.230 509 L C 2.437 179.270 176.870 -0.061 0.000 1.141 509 L CA 0.254 55.064 54.840 -0.049 0.000 0.877 509 L CB -0.481 41.527 42.059 -0.086 0.000 1.009 509 L HN 0.348 nan 8.230 nan 0.000 0.447 510 Q N 0.712 120.459 119.800 -0.088 0.000 2.062 510 Q HA -0.251 4.089 4.340 0.000 0.000 0.209 510 Q C 1.453 177.277 176.000 -0.293 0.000 0.996 510 Q CA 2.206 57.874 55.803 -0.225 0.000 0.859 510 Q CB -0.126 28.406 28.738 -0.343 0.000 0.920 510 Q HN 0.572 nan 8.270 nan 0.000 0.415 511 Y N -0.660 119.633 120.300 -0.011 0.000 2.457 511 Y HA 0.174 4.724 4.550 0.000 0.000 0.263 511 Y C -0.115 175.756 175.900 -0.048 0.000 1.164 511 Y CA -0.773 57.315 58.100 -0.020 0.000 1.274 511 Y CB 0.733 39.182 38.460 -0.018 0.000 1.097 511 Y HN 0.142 nan 8.280 nan 0.000 0.523 512 L N 4.713 125.963 121.223 0.045 0.000 2.325 512 L HA 0.318 4.659 4.340 0.000 0.000 0.284 512 L C -2.344 174.485 176.870 -0.068 0.000 1.089 512 L CA -2.204 52.612 54.840 -0.039 0.000 0.836 512 L CB 0.063 42.094 42.059 -0.047 0.000 1.184 512 L HN -0.149 nan 8.230 nan 0.000 0.444 513 P HA 0.172 nan 4.420 nan 0.000 0.276 513 P C -0.968 176.222 177.300 -0.183 0.000 1.252 513 P CA 0.147 63.102 63.100 -0.242 0.000 0.802 513 P CB 0.927 32.322 31.700 -0.509 0.000 1.035 514 Y N -2.190 118.089 120.300 -0.035 0.000 2.498 514 Y HA 0.395 4.945 4.550 0.000 0.000 0.298 514 Y C 0.522 176.702 175.900 0.467 0.000 0.994 514 Y CA -0.648 57.623 58.100 0.284 0.000 0.958 514 Y CB -0.255 38.313 38.460 0.180 0.000 1.402 514 Y HN -0.009 nan 8.280 nan 0.000 0.581 515 R N 3.063 123.275 120.500 -0.481 0.000 2.694 515 R HA 0.125 4.465 4.340 0.000 0.000 0.268 515 R C -0.247 176.071 176.300 0.031 0.000 1.061 515 R CA 1.345 57.243 56.100 -0.338 0.000 1.133 515 R CB -0.061 29.990 30.300 -0.415 0.000 1.020 515 R HN 0.408 nan 8.270 nan 0.000 0.475 516 D N -0.176 120.248 120.400 0.039 0.000 2.945 516 D HA -0.276 4.365 4.640 0.000 0.000 0.225 516 D C -0.941 175.367 176.300 0.013 0.000 1.158 516 D CA 1.107 55.125 54.000 0.030 0.000 0.805 516 D CB -1.403 39.405 40.800 0.013 0.000 1.098 516 D HN 0.409 nan 8.370 nan 0.000 0.426 517 Y N 1.034 121.243 120.300 -0.152 0.000 2.409 517 Y HA 0.418 4.968 4.550 0.000 0.000 0.339 517 Y C 0.203 175.816 175.900 -0.477 0.000 1.033 517 Y CA -1.384 56.458 58.100 -0.429 0.000 1.094 517 Y CB 1.121 39.173 38.460 -0.681 0.000 1.210 517 Y HN -0.211 nan 8.280 nan 0.000 0.456 518 N N 4.406 122.392 118.700 -1.190 0.000 2.466 518 N HA 0.020 4.760 4.740 0.000 0.000 0.263 518 N C -0.646 174.432 175.510 -0.721 0.000 1.178 518 N CA 0.452 53.051 53.050 -0.752 0.000 0.983 518 N CB -0.335 37.796 38.487 -0.593 0.000 1.331 518 N HN 0.699 nan 8.380 nan 0.000 0.500 519 Y N 0.520 120.745 120.300 -0.126 0.000 2.490 519 Y HA -0.036 4.514 4.550 0.000 0.000 0.281 519 Y C 2.318 178.071 175.900 -0.246 0.000 1.174 519 Y CA 0.223 58.303 58.100 -0.033 0.000 1.295 519 Y CB 0.170 38.683 38.460 0.089 0.000 1.062 519 Y HN 0.582 nan 8.280 nan 0.000 0.522 520 S N -0.003 115.645 115.700 -0.087 0.000 2.382 520 S HA -0.168 4.303 4.470 0.000 0.000 0.228 520 S C 1.592 176.121 174.600 -0.118 0.000 1.027 520 S CA 1.109 59.228 58.200 -0.135 0.000 0.991 520 S CB -0.677 62.554 63.200 0.052 0.000 0.823 520 S HN 0.534 nan 8.310 nan 0.000 0.469 521 L N 0.857 122.023 121.223 -0.095 0.000 2.509 521 L HA 0.189 4.529 4.340 0.000 0.000 0.222 521 L C 2.111 178.964 176.870 -0.029 0.000 1.123 521 L CA 0.065 54.868 54.840 -0.062 0.000 0.856 521 L CB -0.147 41.867 42.059 -0.075 0.000 0.985 521 L HN 0.230 nan 8.230 nan 0.000 0.456 522 V N -1.538 118.374 119.914 -0.003 0.000 2.575 522 V HA 0.022 4.142 4.120 0.000 0.000 0.242 522 V C 1.216 177.329 176.094 0.032 0.000 1.045 522 V CA 0.469 62.809 62.300 0.066 0.000 1.065 522 V CB -0.175 31.773 31.823 0.208 0.000 0.717 522 V HN 0.215 nan 8.190 nan 0.000 0.467 523 M N 1.130 120.711 119.600 -0.031 0.000 2.268 523 M HA 0.331 4.811 4.480 0.000 0.000 0.349 523 M C 1.277 177.563 176.300 -0.024 0.000 1.485 523 M CA 0.368 55.639 55.300 -0.049 0.000 1.094 523 M CB -1.168 31.337 32.600 -0.159 0.000 1.843 523 M HN 0.442 nan 8.290 nan 0.000 0.460 524 G N 2.620 111.422 108.800 0.002 0.000 2.225 524 G HA2 -0.007 3.954 3.960 0.000 0.000 0.264 524 G HA3 -0.007 3.954 3.960 0.000 0.000 0.264 524 G C 0.450 175.354 174.900 0.007 0.000 1.060 524 G CA 0.613 45.719 45.100 0.009 0.000 0.833 524 G HN 1.164 nan 8.290 nan 0.000 0.498 525 A N -2.966 119.860 122.820 0.010 0.000 1.429 525 A HA 0.431 4.751 4.320 0.000 0.000 0.212 525 A C 1.611 179.204 177.584 0.015 0.000 1.863 525 A CA 1.555 53.597 52.037 0.009 0.000 1.494 525 A CB -0.240 18.762 19.000 0.003 0.000 1.413 525 A HN 0.994 nan 8.150 nan 0.000 0.338 526 C N -0.940 118.376 119.300 0.026 0.000 3.294 526 C HA 0.618 5.078 4.460 0.000 0.000 0.441 526 C C 0.531 175.547 174.990 0.043 0.000 1.364 526 C CA 0.080 59.118 59.018 0.034 0.000 2.059 526 C CB -0.202 27.564 27.740 0.043 0.000 2.925 526 C HN 0.705 nan 8.230 nan 0.000 0.633 527 C N 1.148 120.477 119.300 0.050 0.000 3.171 527 C HA 0.636 5.097 4.460 0.000 0.000 0.336 527 C C -1.820 173.197 174.990 0.044 0.000 1.198 527 C CA -0.221 58.828 59.018 0.052 0.000 1.319 527 C CB 1.130 28.915 27.740 0.075 0.000 1.682 527 C HN 0.525 nan 8.230 nan 0.000 0.497 528 E N 1.787 122.007 120.200 0.032 0.000 2.320 528 E HA 0.543 4.893 4.350 0.000 0.000 0.264 528 E C -0.292 176.317 176.600 0.015 0.000 0.923 528 E CA -0.442 55.971 56.400 0.021 0.000 0.796 528 E CB 0.593 30.302 29.700 0.015 0.000 1.262 528 E HN 0.595 nan 8.360 nan 0.000 0.428 529 N N -0.643 118.059 118.700 0.003 0.000 2.716 529 N HA -0.147 4.593 4.740 0.000 0.000 0.250 529 N C -0.978 174.524 175.510 -0.013 0.000 1.033 529 N CA 0.451 53.496 53.050 -0.009 0.000 0.727 529 N CB -1.629 36.854 38.487 -0.008 0.000 0.950 529 N HN 0.192 nan 8.380 nan 0.000 0.541 530 V N 1.309 121.216 119.914 -0.011 0.000 2.521 530 V HA 0.069 4.189 4.120 0.000 0.000 0.286 530 V C 1.867 177.934 176.094 -0.045 0.000 1.034 530 V CA 0.178 62.479 62.300 0.002 0.000 1.045 530 V CB 0.652 32.498 31.823 0.038 0.000 0.974 530 V HN 0.383 nan 8.190 nan 0.000 0.480 531 I N 1.724 122.280 120.570 -0.023 0.000 4.009 531 I HA 0.770 4.940 4.170 0.000 0.000 0.331 531 I C 0.696 176.798 176.117 -0.027 0.000 1.462 531 I CA 0.243 61.499 61.300 -0.074 0.000 1.117 531 I CB 0.355 38.305 38.000 -0.083 0.000 1.091 531 I HN 0.729 nan 8.210 nan 0.000 0.410 532 G N 1.510 110.378 108.800 0.113 0.000 2.334 532 G HA2 0.156 4.116 3.960 0.000 0.000 0.249 532 G HA3 0.156 4.116 3.960 0.000 0.000 0.249 532 G C -1.746 173.272 174.900 0.197 0.000 1.327 532 G CA -0.264 44.970 45.100 0.224 0.000 0.979 532 G HN 0.440 nan 8.290 nan 0.000 0.471 533 Y N -2.484 117.800 120.300 -0.027 0.000 2.615 533 Y HA 0.875 5.425 4.550 0.000 0.000 0.341 533 Y C -0.559 175.293 175.900 -0.080 0.000 1.089 533 Y CA -1.825 56.178 58.100 -0.163 0.000 1.049 533 Y CB 2.010 40.181 38.460 -0.482 0.000 1.296 533 Y HN 0.771 nan 8.280 nan 0.000 0.470 534 M N 4.787 124.431 119.600 0.074 0.000 2.043 534 M HA 0.522 5.002 4.480 0.000 0.000 0.322 534 M C -2.959 173.410 176.300 0.116 0.000 0.962 534 M CA -3.130 52.188 55.300 0.030 0.000 0.927 534 M CB 0.929 33.541 32.600 0.020 0.000 1.466 534 M HN 0.507 nan 8.290 nan 0.000 0.412 535 P HA 0.262 nan 4.420 nan 0.000 0.276 535 P C -1.137 176.207 177.300 0.074 0.000 1.253 535 P CA -0.115 63.072 63.100 0.145 0.000 0.766 535 P CB 0.269 32.064 31.700 0.158 0.000 0.845 536 I N 5.560 126.169 120.570 0.064 0.000 2.330 536 I HA 0.272 4.442 4.170 0.000 0.000 0.289 536 I C -2.097 174.042 176.117 0.037 0.000 1.001 536 I CA -3.011 58.314 61.300 0.042 0.000 1.193 536 I CB 0.758 38.781 38.000 0.037 0.000 1.345 536 I HN 0.128 nan 8.210 nan 0.000 0.461 537 P HA 0.063 nan 4.420 nan 0.000 0.262 537 P C -0.485 176.829 177.300 0.023 0.000 1.182 537 P CA 0.096 63.211 63.100 0.025 0.000 0.761 537 P CB 0.536 32.247 31.700 0.018 0.000 0.795 538 V N 3.634 123.562 119.914 0.022 0.000 2.384 538 V HA 0.647 4.767 4.120 0.000 0.000 0.287 538 V C 0.834 176.938 176.094 0.017 0.000 1.020 538 V CA -0.232 62.080 62.300 0.020 0.000 0.850 538 V CB 1.510 33.345 31.823 0.021 0.000 0.987 538 V HN 0.759 nan 8.190 nan 0.000 0.436 539 G N 2.502 111.311 108.800 0.015 0.000 2.667 539 G HA2 0.671 4.631 3.960 0.000 0.000 0.310 539 G HA3 0.671 4.631 3.960 0.000 0.000 0.310 539 G C -1.318 173.591 174.900 0.016 0.000 1.259 539 G CA -0.712 44.396 45.100 0.014 0.000 1.019 539 G HN 0.663 nan 8.290 nan 0.000 0.496 540 V N -0.429 119.495 119.914 0.017 0.000 2.577 540 V HA 0.759 4.879 4.120 0.000 0.000 0.303 540 V C -0.488 175.618 176.094 0.021 0.000 1.042 540 V CA -0.497 61.816 62.300 0.021 0.000 0.872 540 V CB 1.386 33.223 31.823 0.023 0.000 0.998 540 V HN 1.313 nan 8.190 nan 0.000 0.423 541 A N 4.750 127.584 122.820 0.024 0.000 2.291 541 A HA 1.009 5.329 4.320 0.000 0.000 0.311 541 A C 0.112 177.718 177.584 0.037 0.000 1.224 541 A CA 0.282 52.334 52.037 0.025 0.000 0.821 541 A CB 1.040 20.051 19.000 0.017 0.000 1.172 541 A HN 1.893 nan 8.150 nan 0.000 0.494 542 G N 1.850 110.672 108.800 0.036 0.000 2.342 542 G HA2 0.642 4.602 3.960 0.000 0.000 0.297 542 G HA3 0.642 4.602 3.960 0.000 0.000 0.297 542 G C -3.414 171.505 174.900 0.032 0.000 1.313 542 G CA -0.619 44.508 45.100 0.045 0.000 0.830 542 G HN 0.548 nan 8.290 nan 0.000 0.506 543 P HA 0.411 nan 4.420 nan 0.000 0.276 543 P C -0.742 176.594 177.300 0.061 0.000 1.230 543 P CA -0.366 62.758 63.100 0.041 0.000 0.776 543 P CB 1.759 33.467 31.700 0.013 0.000 0.888 544 L N 4.852 126.141 121.223 0.109 0.000 2.268 544 L HA 0.252 4.592 4.340 0.000 0.000 0.289 544 L C -0.582 176.388 176.870 0.166 0.000 1.064 544 L CA -0.415 54.505 54.840 0.133 0.000 0.824 544 L CB -0.277 41.877 42.059 0.157 0.000 1.202 544 L HN 0.362 nan 8.230 nan 0.000 0.433 545 C N 6.323 125.682 119.300 0.098 0.000 2.416 545 C HA 0.535 4.995 4.460 0.000 0.000 0.355 545 C C -0.016 175.041 174.990 0.112 0.000 1.211 545 C CA -0.626 58.438 59.018 0.077 0.000 1.699 545 C CB -0.975 26.787 27.740 0.037 0.000 2.310 545 C HN 0.700 nan 8.230 nan 0.000 0.539 546 L N 4.447 125.778 121.223 0.180 0.000 2.482 546 L HA 0.447 4.787 4.340 0.000 0.000 0.269 546 L C -0.431 176.561 176.870 0.203 0.000 0.967 546 L CA 0.486 55.447 54.840 0.201 0.000 0.851 546 L CB 0.902 43.116 42.059 0.259 0.000 1.242 546 L HN 0.695 nan 8.230 nan 0.000 0.404 547 D N 4.396 124.867 120.400 0.118 0.000 2.705 547 D HA -0.218 4.422 4.640 0.000 0.000 0.240 547 D C 0.090 176.430 176.300 0.067 0.000 1.137 547 D CA 1.263 55.319 54.000 0.093 0.000 0.677 547 D CB -0.402 40.465 40.800 0.112 0.000 1.049 547 D HN 0.977 nan 8.370 nan 0.000 0.427 548 E N -1.993 118.231 120.200 0.040 0.000 2.722 548 E HA -0.282 4.069 4.350 0.000 0.000 0.265 548 E C 0.181 176.762 176.600 -0.032 0.000 1.081 548 E CA 1.165 57.569 56.400 0.007 0.000 0.781 548 E CB -0.593 29.111 29.700 0.007 0.000 1.372 548 E HN 0.548 nan 8.360 nan 0.000 0.423 549 K N -0.041 120.326 120.400 -0.056 0.000 2.409 549 K HA 0.541 4.862 4.320 0.000 0.000 0.252 549 K C -0.540 175.883 176.600 -0.295 0.000 1.036 549 K CA -0.795 55.358 56.287 -0.224 0.000 0.871 549 K CB 1.780 34.066 32.500 -0.357 0.000 1.374 549 K HN -0.046 nan 8.250 nan 0.000 0.459 550 E N 1.055 120.964 120.200 -0.485 0.000 2.234 550 E HA 0.382 4.732 4.350 0.000 0.000 0.266 550 E C -1.420 174.851 176.600 -0.548 0.000 0.877 550 E CA -0.543 55.650 56.400 -0.346 0.000 0.758 550 E CB 1.571 31.169 29.700 -0.169 0.000 1.170 550 E HN 0.256 nan 8.360 nan 0.000 0.415 551 F N 1.305 121.256 119.950 0.002 0.000 2.540 551 F HA 0.263 4.790 4.527 0.000 0.000 0.317 551 F C 0.197 175.998 175.800 0.002 0.000 1.104 551 F CA -1.033 56.968 58.000 0.002 0.000 0.913 551 F CB 1.823 40.825 39.000 0.003 0.000 1.170 551 F HN 0.104 nan 8.300 nan 0.000 0.450 552 Q N 3.274 123.182 119.800 0.179 0.000 2.398 552 Q HA 0.357 4.697 4.340 0.000 0.000 0.251 552 Q C -0.778 175.285 176.000 0.105 0.000 0.999 552 Q CA -0.488 55.379 55.803 0.107 0.000 0.874 552 Q CB 1.956 30.731 28.738 0.062 0.000 1.215 552 Q HN 0.391 nan 8.270 nan 0.000 0.470 553 V N 5.854 125.818 119.914 0.084 0.000 2.385 553 V HA 0.257 4.377 4.120 0.000 0.000 0.269 553 V C -1.929 174.186 176.094 0.034 0.000 1.043 553 V CA -1.570 60.761 62.300 0.053 0.000 0.906 553 V CB 0.944 32.785 31.823 0.031 0.000 0.995 553 V HN 0.529 nan 8.190 nan 0.000 0.467 554 P HA 0.393 nan 4.420 nan 0.000 0.280 554 P C -0.893 176.419 177.300 0.020 0.000 1.244 554 P CA -0.371 62.744 63.100 0.024 0.000 0.784 554 P CB 0.926 32.639 31.700 0.023 0.000 0.913 555 M N 2.208 121.819 119.600 0.017 0.000 2.090 555 M HA 0.429 4.909 4.480 0.000 0.000 0.277 555 M C -0.528 175.781 176.300 0.014 0.000 0.935 555 M CA -0.615 54.692 55.300 0.012 0.000 0.966 555 M CB 2.350 34.951 32.600 0.001 0.000 1.635 555 M HN 0.278 nan 8.290 nan 0.000 0.446 556 A N 2.571 125.403 122.820 0.020 0.000 2.310 556 A HA 0.721 5.041 4.320 0.000 0.000 0.300 556 A C -0.112 177.481 177.584 0.015 0.000 1.269 556 A CA -0.106 51.944 52.037 0.021 0.000 0.909 556 A CB 0.438 19.455 19.000 0.030 0.000 1.144 556 A HN 0.733 nan 8.150 nan 0.000 0.540 557 T N 0.256 114.817 114.554 0.012 0.000 2.821 557 T HA 0.532 4.882 4.350 0.000 0.000 0.306 557 T C 0.476 175.181 174.700 0.007 0.000 1.313 557 T CA 0.344 62.448 62.100 0.006 0.000 1.012 557 T CB 1.380 70.246 68.868 -0.002 0.000 1.298 557 T HN 0.945 nan 8.240 nan 0.000 0.502 558 T N -0.645 113.912 114.554 0.005 0.000 3.132 558 T HA 0.375 4.725 4.350 0.000 0.000 0.274 558 T C 0.245 174.946 174.700 0.003 0.000 1.011 558 T CA -0.325 61.777 62.100 0.004 0.000 0.899 558 T CB -0.046 68.823 68.868 0.003 0.000 1.089 558 T HN 0.583 nan 8.240 nan 0.000 0.543 559 E N 1.492 121.694 120.200 0.003 0.000 2.130 559 E HA 0.508 4.858 4.350 0.000 0.000 0.284 559 E C 0.583 177.187 176.600 0.008 0.000 1.018 559 E CA -0.740 55.664 56.400 0.006 0.000 0.817 559 E CB 0.438 30.143 29.700 0.008 0.000 1.078 559 E HN 0.456 nan 8.360 nan 0.000 0.396 560 G N 2.774 111.578 108.800 0.007 0.000 2.380 560 G HA2 0.087 4.047 3.960 0.000 0.000 0.242 560 G HA3 0.087 4.047 3.960 0.000 0.000 0.242 560 G C 0.497 175.405 174.900 0.013 0.000 1.298 560 G CA -0.009 45.096 45.100 0.008 0.000 0.878 560 G HN 0.949 nan 8.290 nan 0.000 0.542 561 C N 1.063 120.372 119.300 0.014 0.000 4.933 561 C HA -0.183 4.277 4.460 0.000 0.000 0.249 561 C C 2.263 177.270 174.990 0.028 0.000 1.406 561 C CA 0.515 59.544 59.018 0.019 0.000 1.505 561 C CB -2.115 25.636 27.740 0.018 0.000 1.870 561 C HN 0.836 nan 8.230 nan 0.000 0.651 562 L N 1.395 122.633 121.223 0.025 0.000 2.027 562 L HA 0.005 4.345 4.340 0.000 0.000 0.206 562 L C 2.263 179.141 176.870 0.013 0.000 1.074 562 L CA 2.576 57.431 54.840 0.025 0.000 0.745 562 L CB -0.602 41.461 42.059 0.007 0.000 0.898 562 L HN 0.312 nan 8.230 nan 0.000 0.433 563 V N 0.160 120.079 119.914 0.008 0.000 2.358 563 V HA -0.226 3.894 4.120 0.000 0.000 0.246 563 V C 2.798 178.900 176.094 0.013 0.000 1.047 563 V CA 1.532 63.837 62.300 0.007 0.000 1.035 563 V CB -1.365 30.463 31.823 0.008 0.000 0.658 563 V HN 0.588 nan 8.190 nan 0.000 0.452 564 A N -0.748 122.081 122.820 0.016 0.000 1.930 564 A HA -0.207 4.113 4.320 0.000 0.000 0.217 564 A C 2.545 180.143 177.584 0.022 0.000 1.175 564 A CA 2.121 54.168 52.037 0.017 0.000 0.627 564 A CB -0.639 18.371 19.000 0.015 0.000 0.815 564 A HN 0.477 nan 8.150 nan 0.000 0.443 565 S N -0.967 114.752 115.700 0.031 0.000 2.371 565 S HA -0.112 4.358 4.470 0.000 0.000 0.224 565 S C 2.019 176.646 174.600 0.045 0.000 1.029 565 S CA 1.995 60.221 58.200 0.043 0.000 0.978 565 S CB -0.540 62.700 63.200 0.068 0.000 0.833 565 S HN 0.592 nan 8.310 nan 0.000 0.466 566 T N 1.866 116.441 114.554 0.035 0.000 2.833 566 T HA -0.058 4.292 4.350 0.000 0.000 0.269 566 T C 1.694 176.406 174.700 0.020 0.000 1.054 566 T CA 1.507 63.619 62.100 0.020 0.000 1.135 566 T CB -0.604 68.259 68.868 -0.008 0.000 0.869 566 T HN 0.533 nan 8.240 nan 0.000 0.466 567 N N 0.967 119.679 118.700 0.020 0.000 2.244 567 N HA -0.050 4.690 4.740 0.000 0.000 0.183 567 N C 1.910 177.432 175.510 0.021 0.000 1.016 567 N CA 0.891 53.953 53.050 0.020 0.000 0.866 567 N CB -0.095 38.402 38.487 0.018 0.000 0.980 567 N HN 0.278 nan 8.380 nan 0.000 0.430 568 R N -0.667 119.845 120.500 0.021 0.000 2.092 568 R HA -0.004 4.336 4.340 0.000 0.000 0.231 568 R C 2.034 178.346 176.300 0.020 0.000 1.119 568 R CA 1.406 57.518 56.100 0.020 0.000 0.970 568 R CB -0.536 29.775 30.300 0.019 0.000 0.864 568 R HN 0.315 nan 8.270 nan 0.000 0.440 569 G N -0.101 108.714 108.800 0.025 0.000 2.422 569 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 569 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 569 G C 1.462 176.374 174.900 0.020 0.000 1.140 569 G CA 0.798 45.913 45.100 0.024 0.000 0.775 569 G HN 0.399 nan 8.290 nan 0.000 0.545 570 C N -0.321 118.992 119.300 0.022 0.000 2.440 570 C HA 0.080 4.540 4.460 0.000 0.000 0.278 570 C C 2.807 177.811 174.990 0.023 0.000 1.295 570 C CA 0.856 59.889 59.018 0.026 0.000 1.738 570 C CB -0.729 27.030 27.740 0.032 0.000 1.987 570 C HN 0.554 nan 8.230 nan 0.000 0.492 571 R N 1.056 121.568 120.500 0.020 0.000 2.115 571 R HA -0.056 4.284 4.340 0.000 0.000 0.230 571 R C 2.156 178.464 176.300 0.014 0.000 1.111 571 R CA 1.531 57.641 56.100 0.016 0.000 0.976 571 R CB -0.301 30.008 30.300 0.014 0.000 0.870 571 R HN 0.470 nan 8.270 nan 0.000 0.445 572 A N 0.593 123.421 122.820 0.014 0.000 1.930 572 A HA -0.074 4.246 4.320 0.000 0.000 0.217 572 A C 2.081 179.671 177.584 0.011 0.000 1.175 572 A CA 1.145 53.189 52.037 0.012 0.000 0.627 572 A CB -0.370 18.636 19.000 0.010 0.000 0.815 572 A HN 0.343 nan 8.150 nan 0.000 0.443 573 I N -0.335 120.242 120.570 0.012 0.000 2.315 573 I HA -0.155 4.015 4.170 0.000 0.000 0.248 573 I C 2.610 178.737 176.117 0.017 0.000 1.117 573 I CA 1.028 62.335 61.300 0.012 0.000 1.404 573 I CB -0.390 37.618 38.000 0.014 0.000 1.071 573 I HN 0.389 nan 8.210 nan 0.000 0.419 574 G N 0.792 109.603 108.800 0.018 0.000 2.403 574 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 574 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 574 G C 1.638 176.546 174.900 0.014 0.000 1.154 574 G CA 0.304 45.414 45.100 0.017 0.000 0.784 574 G HN 0.277 nan 8.290 nan 0.000 0.538 575 L N 0.702 121.933 121.223 0.013 0.000 2.478 575 L HA 0.169 4.509 4.340 0.000 0.000 0.223 575 L C 2.476 179.354 176.870 0.013 0.000 1.140 575 L CA 0.480 55.327 54.840 0.012 0.000 0.842 575 L CB 0.123 42.188 42.059 0.011 0.000 0.953 575 L HN 0.294 nan 8.230 nan 0.000 0.452 576 G N -1.411 107.398 108.800 0.015 0.000 3.371 576 G HA2 0.368 4.328 3.960 0.000 0.000 0.248 576 G HA3 0.368 4.328 3.960 0.000 0.000 0.248 576 G C 1.167 176.079 174.900 0.021 0.000 1.161 576 G CA 0.464 45.575 45.100 0.018 0.000 0.796 576 G HN 0.408 nan 8.290 nan 0.000 0.539 577 G N -1.225 107.586 108.800 0.019 0.000 2.258 577 G HA2 0.276 4.236 3.960 0.000 0.000 0.233 577 G HA3 0.276 4.236 3.960 0.000 0.000 0.233 577 G C 0.927 175.840 174.900 0.022 0.000 1.006 577 G CA 0.606 45.718 45.100 0.020 0.000 0.620 577 G HN 2.214 nan 8.290 nan 0.000 0.511 578 G N -1.001 107.813 108.800 0.024 0.000 2.555 578 G HA2 0.536 4.496 3.960 0.000 0.000 0.686 578 G HA3 0.536 4.496 3.960 0.000 0.000 0.686 578 G C -0.103 174.815 174.900 0.029 0.000 1.275 578 G CA 0.838 45.955 45.100 0.029 0.000 0.871 578 G HN 2.163 nan 8.290 nan 0.000 0.603 579 A N -0.304 122.537 122.820 0.035 0.000 2.281 579 A HA 0.962 5.282 4.320 0.000 0.000 0.329 579 A C 0.409 178.017 177.584 0.040 0.000 1.122 579 A CA 0.385 52.438 52.037 0.027 0.000 0.850 579 A CB 1.513 20.524 19.000 0.017 0.000 1.207 579 A HN 1.896 nan 8.150 nan 0.000 0.495 580 S N 0.141 115.862 115.700 0.034 0.000 2.557 580 S HA 0.702 5.172 4.470 0.000 0.000 0.291 580 S C -0.410 174.208 174.600 0.030 0.000 1.116 580 S CA -0.407 57.817 58.200 0.040 0.000 0.992 580 S CB 1.598 64.825 63.200 0.045 0.000 1.028 580 S HN 1.255 nan 8.310 nan 0.000 0.484 581 S N 2.798 118.516 115.700 0.030 0.000 2.599 581 S HA 0.831 5.301 4.470 0.000 0.000 0.294 581 S C -1.261 173.349 174.600 0.017 0.000 1.094 581 S CA -1.103 57.107 58.200 0.017 0.000 0.931 581 S CB 1.542 64.744 63.200 0.004 0.000 1.093 581 S HN 0.512 nan 8.310 nan 0.000 0.488 582 R N 0.897 121.402 120.500 0.009 0.000 2.621 582 R HA 0.486 4.827 4.340 0.000 0.000 0.284 582 R C -1.544 174.755 176.300 -0.002 0.000 0.998 582 R CA -0.711 55.393 56.100 0.007 0.000 0.895 582 R CB 1.897 32.202 30.300 0.008 0.000 1.195 582 R HN 0.623 nan 8.270 nan 0.000 0.450 583 V N 5.278 125.191 119.914 -0.002 0.000 2.408 583 V HA 0.147 4.267 4.120 0.000 0.000 0.267 583 V C 1.627 177.715 176.094 -0.009 0.000 1.047 583 V CA 0.006 62.302 62.300 -0.006 0.000 0.937 583 V CB 0.870 32.691 31.823 -0.004 0.000 0.999 583 V HN 0.629 nan 8.190 nan 0.000 0.472 584 L N 4.003 125.216 121.223 -0.017 0.000 2.249 584 L HA 0.483 4.823 4.340 0.000 0.000 0.207 584 L C 0.941 177.797 176.870 -0.023 0.000 1.090 584 L CA 0.866 55.691 54.840 -0.024 0.000 0.802 584 L CB -0.066 41.970 42.059 -0.038 0.000 0.947 584 L HN 0.739 nan 8.230 nan 0.000 0.453 585 A N -0.895 121.912 122.820 -0.021 0.000 2.610 585 A HA 0.629 4.949 4.320 0.000 0.000 0.291 585 A C -1.936 175.644 177.584 -0.007 0.000 1.086 585 A CA -0.397 51.630 52.037 -0.016 0.000 0.677 585 A CB 1.893 20.876 19.000 -0.029 0.000 1.278 585 A HN -0.038 nan 8.150 nan 0.000 0.414 586 D N -0.679 119.723 120.400 0.003 0.000 2.891 586 D HA 0.568 5.208 4.640 0.000 0.000 0.224 586 D C -0.586 175.729 176.300 0.025 0.000 1.321 586 D CA 0.939 54.947 54.000 0.012 0.000 0.929 586 D CB 1.681 42.490 40.800 0.015 0.000 1.551 586 D HN 1.545 nan 8.370 nan 0.000 0.574 587 G N 2.522 111.340 108.800 0.030 0.000 1.824 587 G HA2 0.353 4.313 3.960 0.000 0.000 0.294 587 G HA3 0.353 4.313 3.960 0.000 0.000 0.294 587 G C -0.822 174.111 174.900 0.055 0.000 1.796 587 G CA -0.917 44.213 45.100 0.050 0.000 0.919 587 G HN 0.371 nan 8.290 nan 0.000 0.595 588 M N 2.579 122.223 119.600 0.073 0.000 2.248 588 M HA 0.680 5.160 4.480 0.000 0.000 0.337 588 M C 0.804 177.174 176.300 0.115 0.000 1.121 588 M CA -0.080 55.269 55.300 0.081 0.000 1.155 588 M CB 0.704 33.351 32.600 0.080 0.000 1.514 588 M HN 0.840 nan 8.290 nan 0.000 0.452 589 T N 2.121 116.742 114.554 0.111 0.000 2.916 589 T HA 0.865 5.215 4.350 0.000 0.000 0.292 589 T C -0.893 173.910 174.700 0.171 0.000 1.055 589 T CA -1.040 61.148 62.100 0.146 0.000 1.009 589 T CB 1.698 70.620 68.868 0.091 0.000 1.118 589 T HN 0.753 nan 8.240 nan 0.000 0.497 590 R N 0.046 120.694 120.500 0.246 0.000 2.628 590 R HA 0.706 5.046 4.340 0.000 0.000 0.288 590 R C -0.313 176.192 176.300 0.343 0.000 0.980 590 R CA -0.545 55.703 56.100 0.247 0.000 0.891 590 R CB 1.764 32.193 30.300 0.214 0.000 1.188 590 R HN 1.098 nan 8.270 nan 0.000 0.450 591 G N 4.999 113.986 108.800 0.312 0.000 4.519 591 G HA2 0.317 4.277 3.960 0.000 0.000 0.336 591 G HA3 0.317 4.277 3.960 0.000 0.000 0.336 591 G C -2.505 172.627 174.900 0.387 0.000 1.491 591 G CA -1.178 44.169 45.100 0.410 0.000 1.008 591 G HN 0.473 nan 8.290 nan 0.000 0.515 592 P HA 0.147 nan 4.420 nan 0.000 0.270 592 P C -0.145 177.240 177.300 0.142 0.000 1.223 592 P CA -0.137 63.099 63.100 0.226 0.000 0.785 592 P CB 2.200 34.030 31.700 0.216 0.000 0.923 593 V N 3.031 122.947 119.914 0.003 0.000 2.417 593 V HA 0.425 4.545 4.120 0.000 0.000 0.291 593 V C -0.059 175.918 176.094 -0.195 0.000 1.024 593 V CA -0.684 61.438 62.300 -0.295 0.000 0.861 593 V CB 1.350 32.918 31.823 -0.425 0.000 0.985 593 V HN 0.454 nan 8.190 nan 0.000 0.436 594 V N 5.051 124.831 119.914 -0.224 0.000 3.096 594 V HA 0.798 4.919 4.120 0.000 0.000 0.319 594 V C -0.516 175.480 176.094 -0.164 0.000 1.103 594 V CA -1.004 61.219 62.300 -0.128 0.000 1.016 594 V CB 2.185 33.977 31.823 -0.051 0.000 1.090 594 V HN 0.900 nan 8.190 nan 0.000 0.449 595 R N 1.966 122.408 120.500 -0.096 0.000 2.515 595 R HA 0.593 4.933 4.340 0.000 0.000 0.291 595 R C -1.687 174.583 176.300 -0.049 0.000 1.046 595 R CA -0.735 55.316 56.100 -0.083 0.000 0.914 595 R CB 1.946 32.208 30.300 -0.063 0.000 1.191 595 R HN 0.572 nan 8.270 nan 0.000 0.435 596 L N 3.219 124.408 121.223 -0.057 0.000 2.358 596 L HA 0.425 4.765 4.340 0.000 0.000 0.268 596 L C -1.373 175.484 176.870 -0.022 0.000 1.032 596 L CA -2.377 52.439 54.840 -0.040 0.000 0.805 596 L CB 1.097 43.113 42.059 -0.071 0.000 1.253 596 L HN 0.281 nan 8.230 nan 0.000 0.452 597 P HA -0.067 nan 4.420 nan 0.000 0.216 597 P C 0.058 177.355 177.300 -0.005 0.000 1.150 597 P CA 1.455 64.555 63.100 -0.001 0.000 0.837 597 P CB 0.324 32.028 31.700 0.007 0.000 0.786 598 R N -2.740 117.755 120.500 -0.009 0.000 2.836 598 R HA 0.557 4.897 4.340 0.000 0.000 0.269 598 R C 0.876 177.166 176.300 -0.017 0.000 1.010 598 R CA -0.437 55.658 56.100 -0.008 0.000 0.930 598 R CB 0.777 31.076 30.300 -0.002 0.000 1.218 598 R HN -0.154 nan 8.270 nan 0.000 0.473 599 A N 0.280 123.092 122.820 -0.013 0.000 2.019 599 A HA -0.112 4.208 4.320 0.000 0.000 0.219 599 A C 1.824 179.398 177.584 -0.017 0.000 1.164 599 A CA 1.403 53.430 52.037 -0.016 0.000 0.644 599 A CB -0.599 18.397 19.000 -0.007 0.000 0.805 599 A HN 0.714 nan 8.150 nan 0.000 0.449 600 C N -0.265 119.029 119.300 -0.010 0.000 2.435 600 C HA -0.065 4.395 4.460 0.000 0.000 0.279 600 C C 2.239 177.223 174.990 -0.011 0.000 1.321 600 C CA 0.946 59.962 59.018 -0.004 0.000 1.752 600 C CB -0.955 26.788 27.740 0.006 0.000 1.959 600 C HN 0.605 nan 8.230 nan 0.000 0.500 601 D N 1.081 121.469 120.400 -0.020 0.000 2.123 601 D HA -0.083 4.557 4.640 0.000 0.000 0.200 601 D C 2.316 178.550 176.300 -0.109 0.000 0.976 601 D CA 1.804 55.781 54.000 -0.038 0.000 0.831 601 D CB -0.568 40.219 40.800 -0.023 0.000 0.974 601 D HN 0.609 nan 8.370 nan 0.000 0.469 602 S N 0.942 116.583 115.700 -0.098 0.000 2.402 602 S HA -0.017 4.453 4.470 0.000 0.000 0.229 602 S C 2.170 176.703 174.600 -0.112 0.000 1.021 602 S CA 0.988 59.111 58.200 -0.128 0.000 0.974 602 S CB -0.185 62.960 63.200 -0.092 0.000 0.800 602 S HN 0.216 nan 8.310 nan 0.000 0.484 603 A N 1.684 124.464 122.820 -0.067 0.000 1.930 603 A HA -0.050 4.270 4.320 0.000 0.000 0.217 603 A C 2.186 179.750 177.584 -0.034 0.000 1.175 603 A CA 1.448 53.460 52.037 -0.041 0.000 0.627 603 A CB -0.762 18.227 19.000 -0.018 0.000 0.815 603 A HN 0.663 nan 8.150 nan 0.000 0.443 604 E N -0.178 119.998 120.200 -0.041 0.000 2.110 604 E HA -0.123 4.227 4.350 0.000 0.000 0.193 604 E C 1.817 178.388 176.600 -0.048 0.000 0.988 604 E CA 1.370 57.775 56.400 0.008 0.000 0.804 604 E CB -0.052 29.681 29.700 0.055 0.000 0.745 604 E HN 0.366 nan 8.360 nan 0.000 0.458 605 V N 1.440 121.164 119.914 -0.317 0.000 2.453 605 V HA -0.199 3.921 4.120 0.000 0.000 0.247 605 V C 2.463 178.513 176.094 -0.074 0.000 1.048 605 V CA 1.601 63.601 62.300 -0.500 0.000 1.049 605 V CB -0.446 30.941 31.823 -0.727 0.000 0.672 605 V HN 0.222 nan 8.190 nan 0.000 0.457 606 K N 0.560 120.925 120.400 -0.059 0.000 2.026 606 K HA -0.173 4.147 4.320 0.000 0.000 0.208 606 K C 2.187 178.809 176.600 0.037 0.000 1.048 606 K CA 1.686 57.966 56.287 -0.012 0.000 0.929 606 K CB -0.281 32.195 32.500 -0.039 0.000 0.713 606 K HN 0.427 nan 8.250 nan 0.000 0.439 607 A N 0.091 122.945 122.820 0.057 0.000 1.969 607 A HA -0.174 4.146 4.320 0.000 0.000 0.218 607 A C 1.867 179.529 177.584 0.129 0.000 1.169 607 A CA 1.160 53.239 52.037 0.070 0.000 0.635 607 A CB -0.862 18.181 19.000 0.071 0.000 0.810 607 A HN 0.684 nan 8.150 nan 0.000 0.445 608 W N 0.465 121.782 121.300 0.029 0.000 2.381 608 W HA -0.075 4.586 4.660 0.000 0.000 0.301 608 W C 1.589 178.141 176.519 0.055 0.000 1.205 608 W CA 1.653 59.047 57.345 0.083 0.000 1.285 608 W CB -0.156 29.450 29.460 0.243 0.000 1.133 608 W HN 0.237 nan 8.180 nan 0.000 0.521 609 L N 0.299 121.689 121.223 0.278 0.000 2.275 609 L HA -0.123 4.217 4.340 0.000 0.000 0.215 609 L C 2.012 178.878 176.870 -0.008 0.000 1.119 609 L CA 1.290 56.213 54.840 0.139 0.000 0.790 609 L CB -0.585 41.583 42.059 0.183 0.000 0.919 609 L HN 0.006 nan 8.230 nan 0.000 0.443 610 E N -0.666 119.509 120.200 -0.041 0.000 2.385 610 E HA -0.035 4.315 4.350 0.000 0.000 0.194 610 E C 0.840 177.368 176.600 -0.121 0.000 1.013 610 E CA 0.383 56.726 56.400 -0.095 0.000 0.866 610 E CB 0.189 29.844 29.700 -0.076 0.000 0.832 610 E HN 0.479 nan 8.360 nan 0.000 0.500 611 T N -1.016 113.449 114.554 -0.147 0.000 2.860 611 T HA 0.032 4.382 4.350 0.000 0.000 0.299 611 T C 1.492 176.099 174.700 -0.155 0.000 1.045 611 T CA -0.024 61.976 62.100 -0.166 0.000 1.071 611 T CB 1.621 70.355 68.868 -0.225 0.000 0.985 611 T HN 0.018 nan 8.240 nan 0.000 0.537 612 S N 0.763 116.396 115.700 -0.112 0.000 2.383 612 S HA -0.176 4.294 4.470 0.000 0.000 0.227 612 S C 1.787 176.345 174.600 -0.070 0.000 1.026 612 S CA 0.883 59.052 58.200 -0.051 0.000 0.981 612 S CB -0.621 62.555 63.200 -0.040 0.000 0.818 612 S HN 0.904 nan 8.310 nan 0.000 0.472 613 E N 1.688 121.793 120.200 -0.158 0.000 2.152 613 E HA -0.000 4.350 4.350 0.000 0.000 0.192 613 E C 2.182 178.552 176.600 -0.383 0.000 0.983 613 E CA 1.142 57.422 56.400 -0.200 0.000 0.818 613 E CB -1.016 28.583 29.700 -0.168 0.000 0.758 613 E HN 0.592 nan 8.360 nan 0.000 0.467 614 G N 0.895 109.290 108.800 -0.676 0.000 2.394 614 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 614 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 614 G C 1.317 175.823 174.900 -0.656 0.000 1.165 614 G CA 0.541 44.831 45.100 -1.350 0.000 0.784 614 G HN 0.316 nan 8.290 nan 0.000 0.535 615 F N 2.487 122.183 119.950 -0.423 0.000 2.293 615 F HA 0.167 4.694 4.527 0.000 0.000 0.300 615 F C 2.615 178.348 175.800 -0.111 0.000 1.086 615 F CA 0.954 58.837 58.000 -0.195 0.000 1.375 615 F CB -0.061 38.846 39.000 -0.154 0.000 1.045 615 F HN 0.212 nan 8.300 nan 0.000 0.516 616 A N -0.329 122.374 122.820 -0.195 0.000 1.930 616 A HA -0.071 4.250 4.320 0.000 0.000 0.217 616 A C 2.271 179.757 177.584 -0.164 0.000 1.175 616 A CA 1.746 53.665 52.037 -0.196 0.000 0.627 616 A CB -1.243 17.710 19.000 -0.078 0.000 0.815 616 A HN 0.237 nan 8.150 nan 0.000 0.443 617 V N 0.497 120.342 119.914 -0.115 0.000 2.453 617 V HA -0.185 3.935 4.120 0.000 0.000 0.247 617 V C 2.342 178.479 176.094 0.071 0.000 1.048 617 V CA 1.466 63.779 62.300 0.022 0.000 1.049 617 V CB -0.559 31.327 31.823 0.105 0.000 0.672 617 V HN 0.499 nan 8.190 nan 0.000 0.457 618 I N 0.285 120.881 120.570 0.043 0.000 2.439 618 I HA -0.162 4.008 4.170 0.000 0.000 0.251 618 I C 2.370 178.509 176.117 0.036 0.000 1.139 618 I CA 1.518 62.899 61.300 0.134 0.000 1.438 618 I CB -1.007 37.126 38.000 0.221 0.000 1.085 618 I HN 0.374 nan 8.210 nan 0.000 0.427 619 K N 1.224 121.482 120.400 -0.236 0.000 2.155 619 K HA -0.195 4.125 4.320 0.000 0.000 0.203 619 K C 2.037 178.620 176.600 -0.029 0.000 1.052 619 K CA 1.184 57.313 56.287 -0.263 0.000 0.948 619 K CB 0.100 32.230 32.500 -0.616 0.000 0.728 619 K HN 0.239 nan 8.250 nan 0.000 0.448 620 E N -0.242 119.949 120.200 -0.015 0.000 2.072 620 E HA -0.137 4.213 4.350 0.000 0.000 0.190 620 E C 1.729 178.373 176.600 0.074 0.000 0.982 620 E CA 0.946 57.365 56.400 0.032 0.000 0.803 620 E CB -0.065 29.652 29.700 0.029 0.000 0.755 620 E HN 0.427 nan 8.360 nan 0.000 0.453 621 A N 0.318 123.200 122.820 0.104 0.000 1.930 621 A HA -0.139 4.181 4.320 0.000 0.000 0.217 621 A C 1.959 179.605 177.584 0.104 0.000 1.175 621 A CA 0.939 53.038 52.037 0.104 0.000 0.627 621 A CB -0.764 18.315 19.000 0.131 0.000 0.815 621 A HN 0.471 nan 8.150 nan 0.000 0.443 622 F N 1.060 121.018 119.950 0.013 0.000 2.113 622 F HA -0.166 4.361 4.527 0.000 0.000 0.297 622 F C 1.464 177.269 175.800 0.009 0.000 1.103 622 F CA 2.058 60.062 58.000 0.007 0.000 1.248 622 F CB 0.016 39.045 39.000 0.048 0.000 0.999 622 F HN 0.231 nan 8.300 nan 0.000 0.475 623 D N -0.727 119.823 120.400 0.250 0.000 2.317 623 D HA -0.086 4.554 4.640 0.000 0.000 0.211 623 D C 2.386 178.711 176.300 0.042 0.000 0.966 623 D CA 1.160 55.255 54.000 0.159 0.000 0.876 623 D CB -0.372 40.509 40.800 0.135 0.000 0.927 623 D HN 0.348 nan 8.370 nan 0.000 0.519 624 S N -0.402 115.309 115.700 0.018 0.000 2.453 624 S HA -0.126 4.344 4.470 0.000 0.000 0.231 624 S C 1.971 176.547 174.600 -0.041 0.000 1.005 624 S CA 1.317 59.511 58.200 -0.009 0.000 0.949 624 S CB -0.679 62.521 63.200 0.001 0.000 0.774 624 S HN 0.319 nan 8.310 nan 0.000 0.510 625 T N -1.645 112.860 114.554 -0.081 0.000 2.951 625 T HA 0.200 4.550 4.350 0.000 0.000 0.268 625 T C 0.808 175.461 174.700 -0.079 0.000 1.073 625 T CA 0.743 62.779 62.100 -0.107 0.000 1.134 625 T CB -0.249 68.500 68.868 -0.198 0.000 0.884 625 T HN 0.366 nan 8.240 nan 0.000 0.479 626 S N -0.926 114.735 115.700 -0.064 0.000 2.570 626 S HA 0.481 4.952 4.470 0.000 0.000 0.270 626 S C 0.497 175.064 174.600 -0.056 0.000 1.149 626 S CA -0.931 57.251 58.200 -0.030 0.000 0.837 626 S CB 1.912 65.127 63.200 0.024 0.000 1.124 626 S HN 0.244 nan 8.310 nan 0.000 0.465 627 R N 0.979 121.389 120.500 -0.149 0.000 2.081 627 R HA -0.023 4.317 4.340 0.000 0.000 0.235 627 R C 0.764 176.835 176.300 -0.381 0.000 1.131 627 R CA 1.890 57.776 56.100 -0.358 0.000 0.960 627 R CB -0.352 29.555 30.300 -0.654 0.000 0.856 627 R HN 0.724 nan 8.270 nan 0.000 0.436 628 F N 0.350 120.317 119.950 0.029 0.000 2.765 628 F HA 0.311 4.838 4.527 -0.000 0.000 0.302 628 F C 0.895 176.745 175.800 0.083 0.000 1.111 628 F CA -0.198 57.830 58.000 0.047 0.000 1.359 628 F CB 0.209 39.232 39.000 0.038 0.000 1.097 628 F HN -0.039 nan 8.300 nan 0.000 0.577 629 A N 2.093 125.040 122.820 0.212 0.000 2.444 629 A HA 0.310 4.630 4.320 0.000 0.000 0.287 629 A C 0.419 178.170 177.584 0.279 0.000 1.195 629 A CA -0.083 52.112 52.037 0.263 0.000 0.858 629 A CB -0.180 18.895 19.000 0.125 0.000 1.117 629 A HN 0.240 nan 8.150 nan 0.000 0.521 630 R N 3.855 124.527 120.500 0.286 0.000 2.467 630 R HA 0.287 4.627 4.340 0.000 0.000 0.299 630 R C -1.604 174.778 176.300 0.137 0.000 1.120 630 R CA -0.712 55.502 56.100 0.191 0.000 0.940 630 R CB 0.847 31.230 30.300 0.138 0.000 1.161 630 R HN 0.660 nan 8.270 nan 0.000 0.506 631 L N 3.813 125.067 121.223 0.051 0.000 2.410 631 L HA 0.184 4.524 4.340 0.000 0.000 0.273 631 L C 0.071 176.982 176.870 0.068 0.000 1.152 631 L CA 0.662 55.410 54.840 -0.153 0.000 0.855 631 L CB 0.973 42.799 42.059 -0.389 0.000 1.129 631 L HN 0.584 nan 8.230 nan 0.000 0.463 632 Q N 2.828 122.673 119.800 0.075 0.000 2.199 632 Q HA 0.309 4.649 4.340 0.000 0.000 0.205 632 Q C -0.605 175.484 176.000 0.148 0.000 1.001 632 Q CA -0.975 54.901 55.803 0.122 0.000 1.019 632 Q CB 0.704 29.470 28.738 0.046 0.000 1.132 632 Q HN 0.475 nan 8.270 nan 0.000 0.530 633 K N 1.066 121.438 120.400 -0.047 0.000 2.472 633 K HA 0.017 4.337 4.320 0.000 0.000 0.280 633 K C -0.830 175.690 176.600 -0.132 0.000 1.028 633 K CA 0.010 56.134 56.287 -0.271 0.000 1.045 633 K CB 0.098 32.447 32.500 -0.251 0.000 0.902 633 K HN 0.364 nan 8.250 nan 0.000 0.478 634 L N 3.800 124.927 121.223 -0.159 0.000 2.439 634 L HA 0.137 4.478 4.340 0.000 0.000 0.269 634 L C 0.167 177.010 176.870 -0.045 0.000 1.179 634 L CA -0.225 54.559 54.840 -0.093 0.000 0.828 634 L CB 0.522 42.512 42.059 -0.115 0.000 1.106 634 L HN 0.690 nan 8.230 nan 0.000 0.467 635 H N 1.247 120.277 119.070 -0.066 0.000 2.587 635 H HA 0.420 4.976 4.556 0.000 0.000 0.325 635 H C -0.641 174.741 175.328 0.090 0.000 1.012 635 H CA -0.581 55.472 56.048 0.007 0.000 1.213 635 H CB 1.135 30.913 29.762 0.026 0.000 1.431 635 H HN 0.667 nan 8.280 nan 0.000 0.492 636 T N 1.747 116.200 114.554 -0.168 0.000 2.912 636 T HA 0.682 5.032 4.350 0.000 0.000 0.288 636 T C -0.535 174.109 174.700 -0.093 0.000 1.030 636 T CA -1.028 61.046 62.100 -0.044 0.000 1.020 636 T CB 1.759 70.582 68.868 -0.074 0.000 1.056 636 T HN 0.456 nan 8.240 nan 0.000 0.480 637 S N 1.002 116.678 115.700 -0.040 0.000 2.614 637 S HA 0.512 4.982 4.470 0.000 0.000 0.275 637 S C -0.665 173.933 174.600 -0.003 0.000 1.161 637 S CA -0.719 57.456 58.200 -0.041 0.000 0.969 637 S CB 0.743 63.914 63.200 -0.047 0.000 1.059 637 S HN 0.726 nan 8.310 nan 0.000 0.482 638 I N 2.480 123.053 120.570 0.006 0.000 2.499 638 I HA 0.627 4.797 4.170 0.000 0.000 0.296 638 I C 0.290 176.444 176.117 0.063 0.000 0.992 638 I CA -0.312 61.006 61.300 0.031 0.000 1.297 638 I CB 1.403 39.401 38.000 -0.004 0.000 1.410 638 I HN 0.727 nan 8.210 nan 0.000 0.507 639 A N 4.805 127.689 122.820 0.107 0.000 2.943 639 A HA 0.656 4.977 4.320 0.000 0.000 0.327 639 A C 0.312 177.936 177.584 0.066 0.000 1.141 639 A CA 0.107 52.203 52.037 0.098 0.000 0.773 639 A CB 0.160 19.264 19.000 0.173 0.000 1.143 639 A HN 1.086 nan 8.150 nan 0.000 0.463 640 G N 2.721 111.540 108.800 0.031 0.000 2.536 640 G HA2 -0.365 3.595 3.960 0.000 0.000 0.280 640 G HA3 -0.365 3.595 3.960 0.000 0.000 0.280 640 G C 1.143 176.043 174.900 -0.001 0.000 1.152 640 G CA 0.782 45.891 45.100 0.015 0.000 0.970 640 G HN 1.582 nan 8.290 nan 0.000 0.549 641 R N 1.477 121.972 120.500 -0.008 0.000 2.313 641 R HA 0.131 4.472 4.340 0.000 0.000 0.199 641 R C 0.247 176.513 176.300 -0.056 0.000 0.958 641 R CA 0.650 56.732 56.100 -0.029 0.000 1.047 641 R CB -0.304 29.982 30.300 -0.023 0.000 0.955 641 R HN 0.403 nan 8.270 nan 0.000 0.481 642 N N 1.461 120.130 118.700 -0.052 0.000 2.525 642 N HA 0.187 4.927 4.740 0.000 0.000 0.271 642 N C -1.162 174.254 175.510 -0.156 0.000 1.194 642 N CA -0.351 52.615 53.050 -0.140 0.000 0.964 642 N CB 1.381 39.798 38.487 -0.117 0.000 1.126 642 N HN 0.105 nan 8.380 nan 0.000 0.452 643 L N 2.491 123.540 121.223 -0.289 0.000 2.406 643 L HA 0.407 4.747 4.340 0.000 0.000 0.272 643 L C -1.807 174.852 176.870 -0.352 0.000 0.980 643 L CA -0.638 54.076 54.840 -0.210 0.000 0.831 643 L CB 0.760 42.734 42.059 -0.141 0.000 1.253 643 L HN 0.407 nan 8.230 nan 0.000 0.406 644 Y N 5.834 126.014 120.300 -0.200 0.000 2.353 644 Y HA 0.597 5.147 4.550 0.000 0.000 0.340 644 Y C -0.046 175.768 175.900 -0.144 0.000 0.972 644 Y CA -0.410 57.528 58.100 -0.270 0.000 1.157 644 Y CB 1.111 39.116 38.460 -0.759 0.000 1.157 644 Y HN 0.394 nan 8.280 nan 0.000 0.495 645 I N 4.191 124.854 120.570 0.155 0.000 2.362 645 I HA 0.411 4.581 4.170 0.000 0.000 0.289 645 I C -0.123 176.137 176.117 0.238 0.000 0.994 645 I CA -0.820 60.548 61.300 0.113 0.000 1.158 645 I CB 1.618 39.616 38.000 -0.004 0.000 1.315 645 I HN 0.450 nan 8.210 nan 0.000 0.451 646 R N 6.325 126.955 120.500 0.215 0.000 2.280 646 R HA 0.420 4.760 4.340 0.000 0.000 0.326 646 R C -1.207 175.118 176.300 0.042 0.000 1.080 646 R CA -0.551 55.688 56.100 0.231 0.000 1.002 646 R CB 0.364 30.790 30.300 0.210 0.000 1.136 646 R HN 0.354 nan 8.270 nan 0.000 0.509 647 F N 2.101 122.141 119.950 0.150 0.000 2.429 647 F HA 0.209 4.736 4.527 0.000 0.000 0.348 647 F C 0.674 176.497 175.800 0.038 0.000 1.109 647 F CA 0.314 58.349 58.000 0.059 0.000 1.232 647 F CB 1.136 40.210 39.000 0.125 0.000 1.157 647 F HN 0.387 nan 8.300 nan 0.000 0.564 648 Q N 2.007 121.871 119.800 0.106 0.000 2.345 648 Q HA 0.616 4.956 4.340 0.000 0.000 0.275 648 Q C -1.359 174.669 176.000 0.045 0.000 1.063 648 Q CA -0.617 55.238 55.803 0.087 0.000 0.819 648 Q CB 2.175 30.943 28.738 0.050 0.000 1.356 648 Q HN 0.733 nan 8.270 nan 0.000 0.418 649 S N 2.376 118.148 115.700 0.119 0.000 2.586 649 S HA 0.490 4.961 4.470 0.000 0.000 0.277 649 S C -1.480 173.215 174.600 0.157 0.000 1.131 649 S CA -0.780 57.511 58.200 0.151 0.000 0.848 649 S CB 1.197 64.567 63.200 0.284 0.000 1.091 649 S HN 0.740 nan 8.310 nan 0.000 0.453 650 R N 1.197 121.782 120.500 0.140 0.000 2.774 650 R HA 0.453 4.793 4.340 0.000 0.000 0.269 650 R C 0.511 176.896 176.300 0.141 0.000 1.068 650 R CA 0.558 56.728 56.100 0.116 0.000 1.180 650 R CB 0.451 30.817 30.300 0.109 0.000 1.077 650 R HN 0.788 nan 8.270 nan 0.000 0.513 651 S N -0.519 115.220 115.700 0.065 0.000 2.941 651 S HA 0.287 4.758 4.470 0.000 0.000 0.248 651 S C 0.742 175.199 174.600 -0.237 0.000 0.962 651 S CA -0.280 57.927 58.200 0.013 0.000 1.092 651 S CB 0.616 63.822 63.200 0.010 0.000 1.113 651 S HN 1.064 nan 8.310 nan 0.000 0.512 652 G N 3.094 111.721 108.800 -0.289 0.000 2.622 652 G HA2 -0.344 3.617 3.960 0.000 0.000 0.307 652 G HA3 -0.344 3.617 3.960 0.000 0.000 0.307 652 G C 0.216 174.924 174.900 -0.321 0.000 1.226 652 G CA 0.852 45.614 45.100 -0.565 0.000 0.997 652 G HN 0.482 nan 8.290 nan 0.000 0.551 653 D N 1.872 122.059 120.400 -0.356 0.000 2.350 653 D HA 0.392 5.033 4.640 0.000 0.000 0.213 653 D C 1.500 177.697 176.300 -0.172 0.000 1.031 653 D CA 0.797 54.677 54.000 -0.200 0.000 0.861 653 D CB 0.133 40.837 40.800 -0.160 0.000 0.926 653 D HN 0.756 nan 8.370 nan 0.000 0.520 654 A N 1.286 123.983 122.820 -0.206 0.000 2.386 654 A HA 0.110 4.430 4.320 0.000 0.000 0.248 654 A C 1.398 178.924 177.584 -0.097 0.000 1.082 654 A CA -0.286 51.668 52.037 -0.137 0.000 0.789 654 A CB 0.753 19.676 19.000 -0.129 0.000 1.025 654 A HN 0.005 nan 8.150 nan 0.000 0.490 655 M N 1.541 121.096 119.600 -0.075 0.000 2.117 655 M HA -0.050 4.430 4.480 0.000 0.000 0.262 655 M C 1.353 177.641 176.300 -0.020 0.000 1.065 655 M CA 2.550 57.820 55.300 -0.051 0.000 1.114 655 M CB -0.815 31.753 32.600 -0.054 0.000 1.361 655 M HN 1.709 nan 8.290 nan 0.000 0.408 656 G N -0.258 108.531 108.800 -0.018 0.000 2.131 656 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 656 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 656 G C 0.748 175.667 174.900 0.031 0.000 0.990 656 G CA 0.560 45.665 45.100 0.008 0.000 0.671 656 G HN 0.413 nan 8.290 nan 0.000 0.521 657 M N 0.103 119.717 119.600 0.024 0.000 2.175 657 M HA -0.011 4.470 4.480 0.000 0.000 0.264 657 M C 2.265 178.580 176.300 0.024 0.000 1.063 657 M CA 1.381 56.702 55.300 0.035 0.000 1.119 657 M CB -0.731 31.888 32.600 0.031 0.000 1.377 657 M HN 0.437 nan 8.290 nan 0.000 0.415 658 N N -0.149 118.556 118.700 0.009 0.000 2.216 658 N HA -0.115 4.625 4.740 0.000 0.000 0.183 658 N C 1.755 177.255 175.510 -0.017 0.000 1.017 658 N CA 1.013 54.061 53.050 -0.003 0.000 0.861 658 N CB 0.021 38.505 38.487 -0.006 0.000 0.986 658 N HN 0.344 nan 8.380 nan 0.000 0.428 659 M N 0.662 120.257 119.600 -0.007 0.000 2.200 659 M HA -0.067 4.413 4.480 0.000 0.000 0.265 659 M C 1.565 177.828 176.300 -0.062 0.000 1.066 659 M CA 1.043 56.331 55.300 -0.020 0.000 1.127 659 M CB 0.128 32.744 32.600 0.026 0.000 1.379 659 M HN 0.043 nan 8.290 nan 0.000 0.420 660 I N -0.404 120.172 120.570 0.010 0.000 2.617 660 I HA -0.138 4.032 4.170 0.000 0.000 0.256 660 I C 2.178 178.287 176.117 -0.014 0.000 1.167 660 I CA 0.886 62.230 61.300 0.072 0.000 1.469 660 I CB -1.105 37.018 38.000 0.206 0.000 1.098 660 I HN 0.244 nan 8.210 nan 0.000 0.436 661 S N 0.679 116.364 115.700 -0.025 0.000 2.387 661 S HA -0.156 4.314 4.470 0.000 0.000 0.226 661 S C 2.011 176.543 174.600 -0.114 0.000 1.026 661 S CA 1.069 59.243 58.200 -0.043 0.000 0.972 661 S CB -0.035 63.157 63.200 -0.013 0.000 0.814 661 S HN 0.387 nan 8.310 nan 0.000 0.477 662 K N 1.049 121.363 120.400 -0.143 0.000 2.103 662 K HA -0.025 4.295 4.320 0.000 0.000 0.204 662 K C 2.180 178.603 176.600 -0.294 0.000 1.052 662 K CA 1.120 57.304 56.287 -0.172 0.000 0.945 662 K CB -0.460 31.958 32.500 -0.137 0.000 0.722 662 K HN 0.352 nan 8.250 nan 0.000 0.443 663 G N -0.405 108.083 108.800 -0.519 0.000 2.422 663 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 663 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 663 G C 1.347 175.813 174.900 -0.724 0.000 1.140 663 G CA 1.126 45.614 45.100 -1.019 0.000 0.775 663 G HN 0.302 nan 8.290 nan 0.000 0.545 664 T N 0.122 114.411 114.554 -0.441 0.000 2.904 664 T HA -0.024 4.326 4.350 0.000 0.000 0.267 664 T C 2.077 176.593 174.700 -0.307 0.000 1.059 664 T CA 1.327 63.154 62.100 -0.455 0.000 1.137 664 T CB 0.004 68.679 68.868 -0.322 0.000 0.879 664 T HN 0.499 nan 8.240 nan 0.000 0.467 665 E N 0.642 120.724 120.200 -0.197 0.000 2.072 665 E HA -0.148 4.202 4.350 0.000 0.000 0.191 665 E C 2.149 178.699 176.600 -0.083 0.000 0.985 665 E CA 0.985 57.317 56.400 -0.114 0.000 0.801 665 E CB 0.051 29.696 29.700 -0.092 0.000 0.750 665 E HN 0.122 nan 8.360 nan 0.000 0.452 666 K N 0.248 120.585 120.400 -0.104 0.000 2.155 666 K HA 0.018 4.338 4.320 0.000 0.000 0.203 666 K C 1.613 178.224 176.600 0.018 0.000 1.052 666 K CA 1.091 57.350 56.287 -0.047 0.000 0.948 666 K CB -0.154 32.303 32.500 -0.073 0.000 0.728 666 K HN 0.168 nan 8.250 nan 0.000 0.448 667 A N 0.240 123.066 122.820 0.011 0.000 1.929 667 A HA -0.027 4.293 4.320 0.000 0.000 0.216 667 A C 2.021 179.719 177.584 0.191 0.000 1.176 667 A CA 1.136 53.260 52.037 0.145 0.000 0.628 667 A CB -0.492 18.619 19.000 0.185 0.000 0.816 667 A HN 0.280 nan 8.150 nan 0.000 0.444 668 L N -0.826 120.458 121.223 0.103 0.000 2.217 668 L HA -0.072 4.269 4.340 0.000 0.000 0.211 668 L C 2.783 179.743 176.870 0.149 0.000 1.107 668 L CA 1.145 56.078 54.840 0.155 0.000 0.783 668 L CB -0.246 41.866 42.059 0.088 0.000 0.919 668 L HN 0.464 nan 8.230 nan 0.000 0.442 669 S N 0.113 115.874 115.700 0.102 0.000 2.383 669 S HA -0.191 4.279 4.470 0.000 0.000 0.227 669 S C 2.043 176.742 174.600 0.165 0.000 1.026 669 S CA 1.390 59.652 58.200 0.105 0.000 0.981 669 S CB 0.038 63.269 63.200 0.050 0.000 0.818 669 S HN 0.207 nan 8.310 nan 0.000 0.472 670 K N 1.056 121.565 120.400 0.182 0.000 2.103 670 K HA 0.119 4.439 4.320 0.000 0.000 0.204 670 K C 1.845 178.641 176.600 0.325 0.000 1.052 670 K CA 0.935 57.363 56.287 0.236 0.000 0.945 670 K CB -0.768 31.884 32.500 0.255 0.000 0.722 670 K HN 0.368 nan 8.250 nan 0.000 0.443 671 L N 0.574 121.989 121.223 0.320 0.000 2.201 671 L HA -0.090 4.250 4.340 0.000 0.000 0.212 671 L C 2.182 179.225 176.870 0.288 0.000 1.105 671 L CA 1.770 56.801 54.840 0.319 0.000 0.775 671 L CB -0.584 41.667 42.059 0.320 0.000 0.913 671 L HN 0.454 nan 8.230 nan 0.000 0.440 672 H N -0.626 118.530 119.070 0.142 0.000 2.462 672 H HA -0.090 4.466 4.556 0.000 0.000 0.292 672 H C 1.732 177.067 175.328 0.011 0.000 1.049 672 H CA 1.343 57.442 56.048 0.085 0.000 1.334 672 H CB 0.488 30.282 29.762 0.054 0.000 1.404 672 H HN 0.520 nan 8.280 nan 0.000 0.544 673 E N -0.215 119.965 120.200 -0.034 0.000 2.110 673 E HA -0.191 4.159 4.350 0.000 0.000 0.193 673 E C 1.511 177.844 176.600 -0.445 0.000 0.988 673 E CA 1.202 57.456 56.400 -0.243 0.000 0.804 673 E CB -0.000 29.552 29.700 -0.247 0.000 0.745 673 E HN 0.586 nan 8.360 nan 0.000 0.458 674 Y N -1.288 118.795 120.300 -0.362 0.000 2.448 674 Y HA 0.057 4.607 4.550 0.000 0.000 0.289 674 Y C 0.466 175.740 175.900 -1.042 0.000 1.114 674 Y CA 0.387 58.046 58.100 -0.736 0.000 1.235 674 Y CB 0.510 38.318 38.460 -1.086 0.000 1.045 674 Y HN -0.103 nan 8.280 nan 0.000 0.554 675 F N 0.737 120.563 119.950 -0.207 0.000 2.660 675 F HA 0.341 4.868 4.527 0.000 0.000 0.352 675 F C -2.055 173.583 175.800 -0.271 0.000 1.257 675 F CA -2.227 55.651 58.000 -0.203 0.000 1.200 675 F CB 1.199 40.098 39.000 -0.170 0.000 1.473 675 F HN -0.171 nan 8.300 nan 0.000 0.561 676 P HA -0.091 nan 4.420 nan 0.000 0.233 676 P C 0.678 177.887 177.300 -0.152 0.000 1.167 676 P CA 1.175 63.940 63.100 -0.559 0.000 0.770 676 P CB 0.342 31.816 31.700 -0.376 0.000 0.837 677 E N -0.935 119.263 120.200 -0.005 0.000 2.481 677 E HA 0.062 4.412 4.350 0.000 0.000 0.195 677 E C 1.036 177.699 176.600 0.105 0.000 1.047 677 E CA -0.229 56.209 56.400 0.063 0.000 0.867 677 E CB -0.136 29.589 29.700 0.043 0.000 0.858 677 E HN 0.288 nan 8.360 nan 0.000 0.513 678 M N 1.930 121.624 119.600 0.156 0.000 2.239 678 M HA -0.038 4.442 4.480 0.000 0.000 0.348 678 M C -0.245 176.150 176.300 0.158 0.000 1.239 678 M CA 0.617 56.007 55.300 0.149 0.000 1.114 678 M CB 0.611 33.319 32.600 0.180 0.000 1.641 678 M HN -0.128 nan 8.290 nan 0.000 0.453 679 Q N 5.424 125.258 119.800 0.057 0.000 2.333 679 Q HA 0.394 4.734 4.340 0.000 0.000 0.268 679 Q C -1.502 174.490 176.000 -0.013 0.000 1.007 679 Q CA -0.575 55.235 55.803 0.012 0.000 0.810 679 Q CB 1.120 29.859 28.738 0.002 0.000 1.264 679 Q HN 0.807 nan 8.270 nan 0.000 0.452 680 I N 5.668 126.219 120.570 -0.032 0.000 2.372 680 I HA -0.060 4.110 4.170 0.000 0.000 0.298 680 I C 1.032 177.133 176.117 -0.027 0.000 1.137 680 I CA -0.152 61.133 61.300 -0.026 0.000 1.314 680 I CB 0.488 38.470 38.000 -0.031 0.000 1.444 680 I HN 0.702 nan 8.210 nan 0.000 0.541 681 L N 6.893 128.098 121.223 -0.030 0.000 2.044 681 L HA 0.207 4.547 4.340 0.000 0.000 0.205 681 L C 0.904 177.771 176.870 -0.005 0.000 1.075 681 L CA 1.314 56.141 54.840 -0.022 0.000 0.747 681 L CB -0.044 41.993 42.059 -0.036 0.000 0.903 681 L HN 0.668 nan 8.230 nan 0.000 0.435 682 A N -2.414 120.409 122.820 0.004 0.000 2.540 682 A HA 0.424 4.744 4.320 0.000 0.000 0.297 682 A C 0.313 177.924 177.584 0.045 0.000 1.056 682 A CA 0.075 52.128 52.037 0.027 0.000 0.700 682 A CB 0.709 19.737 19.000 0.045 0.000 1.280 682 A HN -0.112 nan 8.150 nan 0.000 0.398 683 V N 1.606 121.546 119.914 0.043 0.000 2.594 683 V HA 0.007 4.128 4.120 0.000 0.000 0.253 683 V C 1.008 177.159 176.094 0.095 0.000 1.069 683 V CA 2.651 64.984 62.300 0.055 0.000 1.082 683 V CB 0.151 31.991 31.823 0.027 0.000 0.680 683 V HN 1.108 nan 8.190 nan 0.000 0.469 684 S N -0.489 115.269 115.700 0.098 0.000 2.640 684 S HA 0.609 5.079 4.470 0.000 0.000 0.320 684 S C 0.492 175.181 174.600 0.149 0.000 1.097 684 S CA -0.033 58.248 58.200 0.134 0.000 1.092 684 S CB 1.210 64.477 63.200 0.110 0.000 0.988 684 S HN 0.468 nan 8.310 nan 0.000 0.470 685 G N 3.158 112.087 108.800 0.214 0.000 3.609 685 G HA2 0.197 4.157 3.960 0.000 0.000 0.280 685 G HA3 0.197 4.157 3.960 0.000 0.000 0.280 685 G C 0.390 175.479 174.900 0.315 0.000 1.155 685 G CA -0.611 44.654 45.100 0.274 0.000 0.876 685 G HN 0.821 nan 8.290 nan 0.000 0.535 686 N N -1.450 117.388 118.700 0.230 0.000 2.741 686 N HA -0.233 4.507 4.740 0.000 0.000 0.251 686 N C 0.222 175.870 175.510 0.230 0.000 1.112 686 N CA 0.752 53.913 53.050 0.184 0.000 0.750 686 N CB -1.541 37.026 38.487 0.134 0.000 1.119 686 N HN 0.535 nan 8.380 nan 0.000 0.561 687 Y N -0.613 119.765 120.300 0.131 0.000 2.485 687 Y HA 0.259 4.809 4.550 0.000 0.000 0.260 687 Y C 1.644 177.606 175.900 0.102 0.000 1.173 687 Y CA -0.233 57.931 58.100 0.106 0.000 1.252 687 Y CB 0.037 38.616 38.460 0.198 0.000 1.123 687 Y HN 0.352 nan 8.280 nan 0.000 0.524 688 C N -0.952 118.413 119.300 0.108 0.000 2.473 688 C HA -0.006 4.455 4.460 0.000 0.000 0.279 688 C C 1.152 176.123 174.990 -0.033 0.000 1.250 688 C CA 0.852 59.907 59.018 0.060 0.000 1.713 688 C CB -1.122 26.679 27.740 0.102 0.000 2.066 688 C HN 0.305 nan 8.230 nan 0.000 0.474 689 T N 1.028 115.565 114.554 -0.029 0.000 2.824 689 T HA 0.381 4.731 4.350 0.000 0.000 0.280 689 T C -1.023 173.699 174.700 0.036 0.000 0.995 689 T CA 0.116 62.227 62.100 0.019 0.000 1.009 689 T CB 1.354 70.225 68.868 0.005 0.000 0.955 689 T HN 0.301 nan 8.240 nan 0.000 0.452 690 D N 2.063 122.495 120.400 0.054 0.000 2.280 690 D HA 0.308 4.948 4.640 0.000 0.000 0.236 690 D C 0.106 176.434 176.300 0.048 0.000 1.082 690 D CA -0.442 53.590 54.000 0.054 0.000 0.834 690 D CB 0.424 41.261 40.800 0.061 0.000 1.100 690 D HN 0.499 nan 8.370 nan 0.000 0.486 691 K N 0.844 121.271 120.400 0.044 0.000 3.209 691 K HA -0.233 4.088 4.320 0.000 0.000 0.289 691 K C -0.579 176.038 176.600 0.028 0.000 1.191 691 K CA 0.774 57.084 56.287 0.038 0.000 0.851 691 K CB -0.942 31.582 32.500 0.040 0.000 1.242 691 K HN 0.332 nan 8.250 nan 0.000 0.480 692 K N 0.094 120.510 120.400 0.026 0.000 2.426 692 K HA 0.382 4.702 4.320 0.000 0.000 0.251 692 K C -2.712 173.894 176.600 0.010 0.000 0.941 692 K CA -2.069 54.228 56.287 0.017 0.000 0.808 692 K CB 1.363 33.877 32.500 0.022 0.000 1.265 692 K HN -0.232 nan 8.250 nan 0.000 0.432 693 P HA 0.250 nan 4.420 nan 0.000 0.267 693 P C -1.398 175.898 177.300 -0.006 0.000 1.205 693 P CA -0.344 62.748 63.100 -0.014 0.000 0.765 693 P CB 0.973 32.653 31.700 -0.035 0.000 0.828 694 A N 2.430 125.252 122.820 0.003 0.000 2.513 694 A HA 0.563 4.883 4.320 0.000 0.000 0.296 694 A C 0.835 178.439 177.584 0.034 0.000 1.052 694 A CA -0.145 51.896 52.037 0.007 0.000 0.714 694 A CB 1.179 20.176 19.000 -0.005 0.000 1.279 694 A HN 0.386 nan 8.150 nan 0.000 0.397 695 A N 1.814 124.657 122.820 0.037 0.000 2.015 695 A HA -0.019 4.302 4.320 0.000 0.000 0.219 695 A C 1.730 179.371 177.584 0.093 0.000 1.163 695 A CA 1.737 53.833 52.037 0.099 0.000 0.646 695 A CB -0.531 18.517 19.000 0.080 0.000 0.806 695 A HN 1.235 nan 8.150 nan 0.000 0.448 696 I N -0.202 120.359 120.570 -0.015 0.000 2.315 696 I HA -0.248 3.922 4.170 0.000 0.000 0.248 696 I C 1.765 177.828 176.117 -0.089 0.000 1.117 696 I CA 1.473 62.699 61.300 -0.123 0.000 1.404 696 I CB -0.138 37.677 38.000 -0.310 0.000 1.071 696 I HN 0.267 nan 8.210 nan 0.000 0.419 697 N N 0.405 119.095 118.700 -0.018 0.000 2.188 697 N HA -0.242 4.499 4.740 0.000 0.000 0.184 697 N C 1.468 177.036 175.510 0.096 0.000 1.018 697 N CA 1.350 54.413 53.050 0.021 0.000 0.858 697 N CB -0.597 37.920 38.487 0.050 0.000 0.989 697 N HN 0.623 nan 8.380 nan 0.000 0.426 698 W N 1.337 122.610 121.300 -0.045 0.000 2.388 698 W HA -0.029 4.632 4.660 0.000 0.000 0.294 698 W C 1.351 177.851 176.519 -0.032 0.000 1.212 698 W CA 0.758 58.090 57.345 -0.021 0.000 1.271 698 W CB -0.031 29.431 29.460 0.002 0.000 1.126 698 W HN -0.011 nan 8.180 nan 0.000 0.535 699 I N 0.144 120.676 120.570 -0.064 0.000 2.556 699 I HA -0.153 4.017 4.170 0.000 0.000 0.251 699 I C 2.346 178.356 176.117 -0.177 0.000 1.105 699 I CA 0.905 62.101 61.300 -0.173 0.000 1.436 699 I CB -0.513 37.460 38.000 -0.045 0.000 1.139 699 I HN -0.250 nan 8.210 nan 0.000 0.438 700 E N 1.050 121.161 120.200 -0.148 0.000 2.318 700 E HA 0.147 4.497 4.350 0.000 0.000 0.193 700 E C 0.856 177.381 176.600 -0.124 0.000 0.998 700 E CA 0.645 56.954 56.400 -0.151 0.000 0.859 700 E CB 0.194 29.767 29.700 -0.211 0.000 0.812 700 E HN 0.441 nan 8.360 nan 0.000 0.492 701 G N 1.572 110.306 108.800 -0.112 0.000 2.733 701 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 701 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 701 G C -0.533 174.339 174.900 -0.046 0.000 1.373 701 G CA -0.085 44.969 45.100 -0.077 0.000 0.838 701 G HN 0.200 nan 8.290 nan 0.000 0.588 702 R N 0.853 121.344 120.500 -0.015 0.000 2.535 702 R HA 0.603 4.943 4.340 0.000 0.000 0.274 702 R C 1.030 177.343 176.300 0.022 0.000 1.090 702 R CA 0.819 56.922 56.100 0.005 0.000 0.930 702 R CB 1.171 31.479 30.300 0.013 0.000 1.223 702 R HN 2.765 nan 8.270 nan 0.000 0.441 703 G N 3.423 112.239 108.800 0.026 0.000 2.561 703 G HA2 -0.279 3.681 3.960 0.000 0.000 0.289 703 G HA3 -0.279 3.681 3.960 0.000 0.000 0.289 703 G C -1.106 173.804 174.900 0.016 0.000 1.169 703 G CA -0.030 45.086 45.100 0.026 0.000 0.980 703 G HN 0.481 nan 8.290 nan 0.000 0.550 704 K N 1.418 121.828 120.400 0.016 0.000 2.227 704 K HA 0.577 4.897 4.320 0.000 0.000 0.280 704 K C -0.311 176.290 176.600 0.001 0.000 1.041 704 K CA -0.189 56.102 56.287 0.006 0.000 0.905 704 K CB 1.476 33.979 32.500 0.006 0.000 1.068 704 K HN 0.443 nan 8.250 nan 0.000 0.470 705 S N 1.699 117.389 115.700 -0.015 0.000 2.457 705 S HA 0.500 4.970 4.470 0.000 0.000 0.289 705 S C -0.043 174.541 174.600 -0.027 0.000 1.163 705 S CA -0.785 57.395 58.200 -0.032 0.000 1.078 705 S CB 1.024 64.189 63.200 -0.058 0.000 0.987 705 S HN 0.289 nan 8.310 nan 0.000 0.482 706 V N 2.958 122.858 119.914 -0.024 0.000 3.007 706 V HA 0.696 4.816 4.120 0.000 0.000 0.311 706 V C -0.624 175.459 176.094 -0.017 0.000 1.120 706 V CA -0.776 61.514 62.300 -0.017 0.000 0.980 706 V CB 2.114 33.932 31.823 -0.009 0.000 1.033 706 V HN 0.604 nan 8.190 nan 0.000 0.429 707 V N 3.046 122.953 119.914 -0.012 0.000 2.789 707 V HA 0.828 4.948 4.120 0.000 0.000 0.311 707 V C -0.577 175.516 176.094 -0.002 0.000 1.073 707 V CA -0.288 62.008 62.300 -0.006 0.000 0.921 707 V CB 1.746 33.567 31.823 -0.002 0.000 1.009 707 V HN 1.291 nan 8.190 nan 0.000 0.426 708 C N 3.828 123.124 119.300 -0.007 0.000 2.848 708 C HA 1.049 5.509 4.460 0.000 0.000 0.317 708 C C -0.768 174.198 174.990 -0.039 0.000 1.260 708 C CA -0.571 58.438 59.018 -0.015 0.000 1.656 708 C CB 1.057 28.784 27.740 -0.021 0.000 2.174 708 C HN 1.099 nan 8.230 nan 0.000 0.479 709 E N 0.796 120.966 120.200 -0.050 0.000 2.407 709 E HA 0.778 5.128 4.350 0.000 0.000 0.279 709 E C -1.218 175.319 176.600 -0.105 0.000 1.012 709 E CA -0.754 55.566 56.400 -0.133 0.000 0.800 709 E CB 1.702 31.380 29.700 -0.036 0.000 1.276 709 E HN 1.635 nan 8.360 nan 0.000 0.452 710 A N 0.883 123.587 122.820 -0.194 0.000 2.608 710 A HA 0.611 4.931 4.320 0.000 0.000 0.292 710 A C -1.598 175.942 177.584 -0.073 0.000 1.066 710 A CA -0.761 51.227 52.037 -0.081 0.000 0.676 710 A CB 1.873 20.839 19.000 -0.057 0.000 1.277 710 A HN 0.395 nan 8.150 nan 0.000 0.413 711 V N 2.609 122.540 119.914 0.027 0.000 2.409 711 V HA 0.438 4.558 4.120 0.000 0.000 0.291 711 V C -0.718 175.398 176.094 0.035 0.000 1.020 711 V CA -0.478 61.862 62.300 0.067 0.000 0.848 711 V CB 1.341 33.233 31.823 0.117 0.000 0.990 711 V HN 0.636 nan 8.190 nan 0.000 0.430 712 I N 6.555 127.142 120.570 0.027 0.000 2.328 712 I HA 0.409 4.579 4.170 0.000 0.000 0.287 712 I C -2.336 173.797 176.117 0.027 0.000 1.012 712 I CA -2.865 58.447 61.300 0.020 0.000 1.195 712 I CB 1.169 39.174 38.000 0.009 0.000 1.350 712 I HN 0.338 nan 8.210 nan 0.000 0.464 713 P HA 0.020 nan 4.420 nan 0.000 0.267 713 P C 0.771 178.083 177.300 0.020 0.000 1.201 713 P CA 0.125 63.239 63.100 0.023 0.000 0.775 713 P CB 0.852 32.564 31.700 0.019 0.000 0.854 714 A N 3.346 126.177 122.820 0.019 0.000 1.940 714 A HA -0.239 4.081 4.320 0.000 0.000 0.219 714 A C 2.086 179.678 177.584 0.013 0.000 1.176 714 A CA 1.832 53.879 52.037 0.016 0.000 0.631 714 A CB -1.052 17.957 19.000 0.015 0.000 0.814 714 A HN 0.585 nan 8.150 nan 0.000 0.446 715 K N -0.368 120.039 120.400 0.012 0.000 2.097 715 K HA -0.076 4.244 4.320 0.000 0.000 0.206 715 K C 1.701 178.307 176.600 0.010 0.000 1.049 715 K CA 1.519 57.812 56.287 0.010 0.000 0.933 715 K CB -0.189 32.316 32.500 0.009 0.000 0.717 715 K HN 0.255 nan 8.250 nan 0.000 0.442 716 V N 0.546 120.466 119.914 0.011 0.000 2.548 716 V HA -0.176 3.944 4.120 0.000 0.000 0.249 716 V C 2.177 178.277 176.094 0.010 0.000 1.055 716 V CA 1.205 63.511 62.300 0.010 0.000 1.065 716 V CB 0.064 31.894 31.823 0.012 0.000 0.681 716 V HN 0.140 nan 8.190 nan 0.000 0.462 717 V N -0.112 119.808 119.914 0.011 0.000 2.515 717 V HA -0.210 3.910 4.120 0.000 0.000 0.250 717 V C 2.514 178.613 176.094 0.008 0.000 1.058 717 V CA 2.135 64.441 62.300 0.009 0.000 1.064 717 V CB -0.712 31.118 31.823 0.011 0.000 0.675 717 V HN 0.461 nan 8.190 nan 0.000 0.461 718 R N -0.192 120.313 120.500 0.008 0.000 2.062 718 R HA -0.098 4.242 4.340 0.000 0.000 0.226 718 R C 2.311 178.614 176.300 0.006 0.000 1.125 718 R CA 1.544 57.648 56.100 0.006 0.000 0.966 718 R CB 0.014 30.318 30.300 0.007 0.000 0.861 718 R HN 0.605 nan 8.270 nan 0.000 0.433 719 E N -0.691 119.513 120.200 0.006 0.000 2.075 719 E HA -0.071 4.279 4.350 0.000 0.000 0.190 719 E C 1.955 178.558 176.600 0.006 0.000 0.969 719 E CA 0.995 57.398 56.400 0.006 0.000 0.815 719 E CB 0.306 30.009 29.700 0.006 0.000 0.776 719 E HN 0.109 nan 8.360 nan 0.000 0.457 720 V N 1.270 121.188 119.914 0.007 0.000 2.331 720 V HA -0.130 3.990 4.120 0.000 0.000 0.242 720 V C 2.098 178.196 176.094 0.007 0.000 1.034 720 V CA 1.225 63.529 62.300 0.007 0.000 1.027 720 V CB -0.229 31.599 31.823 0.009 0.000 0.667 720 V HN 0.204 nan 8.190 nan 0.000 0.457 721 L N -0.361 120.866 121.223 0.007 0.000 2.567 721 L HA 0.177 4.517 4.340 0.000 0.000 0.225 721 L C 0.669 177.541 176.870 0.003 0.000 1.119 721 L CA 0.055 54.898 54.840 0.005 0.000 0.871 721 L CB -0.117 41.946 42.059 0.005 0.000 1.036 721 L HN 0.251 nan 8.230 nan 0.000 0.459 722 K N 0.657 121.059 120.400 0.003 0.000 3.096 722 K HA -0.178 4.142 4.320 0.000 0.000 0.266 722 K C 0.100 176.701 176.600 0.001 0.000 1.043 722 K CA 0.934 57.223 56.287 0.002 0.000 0.758 722 K CB -2.327 30.174 32.500 0.001 0.000 1.260 722 K HN 0.450 nan 8.250 nan 0.000 0.481 723 T N -1.578 112.978 114.554 0.002 0.000 2.648 723 T HA 0.575 4.925 4.350 0.000 0.000 0.304 723 T C -1.114 173.589 174.700 0.004 0.000 1.312 723 T CA 0.255 62.356 62.100 0.002 0.000 1.023 723 T CB 1.704 70.572 68.868 0.000 0.000 1.612 723 T HN 0.269 nan 8.240 nan 0.000 0.487 724 T N -1.097 113.460 114.554 0.005 0.000 2.942 724 T HA 0.490 4.840 4.350 0.000 0.000 0.289 724 T C 1.077 175.783 174.700 0.010 0.000 1.044 724 T CA -0.311 61.794 62.100 0.008 0.000 1.023 724 T CB 1.089 69.961 68.868 0.007 0.000 1.123 724 T HN 0.453 nan 8.240 nan 0.000 0.512 725 T N 0.258 114.821 114.554 0.014 0.000 2.821 725 T HA -0.068 4.282 4.350 0.000 0.000 0.267 725 T C 1.655 176.367 174.700 0.019 0.000 1.046 725 T CA 1.540 63.651 62.100 0.019 0.000 1.139 725 T CB -0.311 68.571 68.868 0.024 0.000 0.871 725 T HN 0.800 nan 8.240 nan 0.000 0.454 726 E N 0.574 120.783 120.200 0.016 0.000 2.106 726 E HA -0.080 4.270 4.350 0.000 0.000 0.192 726 E C 2.372 178.980 176.600 0.012 0.000 0.984 726 E CA 0.892 57.301 56.400 0.014 0.000 0.806 726 E CB -0.122 29.585 29.700 0.011 0.000 0.750 726 E HN 0.472 nan 8.360 nan 0.000 0.458 727 A N 0.745 123.571 122.820 0.009 0.000 1.969 727 A HA -0.132 4.188 4.320 0.000 0.000 0.218 727 A C 2.119 179.706 177.584 0.006 0.000 1.169 727 A CA 1.029 53.069 52.037 0.006 0.000 0.635 727 A CB -0.262 18.740 19.000 0.003 0.000 0.810 727 A HN 0.238 nan 8.150 nan 0.000 0.445 728 M N -0.662 118.943 119.600 0.008 0.000 2.200 728 M HA -0.003 4.477 4.480 0.000 0.000 0.265 728 M C 2.082 178.390 176.300 0.014 0.000 1.066 728 M CA 1.270 56.574 55.300 0.008 0.000 1.127 728 M CB -0.909 31.697 32.600 0.009 0.000 1.379 728 M HN 0.420 nan 8.290 nan 0.000 0.420 729 I N -0.206 120.376 120.570 0.020 0.000 2.353 729 I HA -0.228 3.942 4.170 0.000 0.000 0.248 729 I C 2.336 178.467 176.117 0.022 0.000 1.119 729 I CA 0.876 62.192 61.300 0.026 0.000 1.417 729 I CB -0.318 37.701 38.000 0.032 0.000 1.078 729 I HN 0.211 nan 8.210 nan 0.000 0.421 730 E N 0.466 120.675 120.200 0.016 0.000 2.106 730 E HA -0.116 4.234 4.350 0.000 0.000 0.192 730 E C 2.446 179.052 176.600 0.011 0.000 0.984 730 E CA 1.000 57.408 56.400 0.013 0.000 0.806 730 E CB -0.249 29.457 29.700 0.009 0.000 0.750 730 E HN 0.308 nan 8.360 nan 0.000 0.458 731 V N 1.702 121.620 119.914 0.007 0.000 2.453 731 V HA -0.220 3.901 4.120 0.000 0.000 0.247 731 V C 2.193 178.292 176.094 0.008 0.000 1.048 731 V CA 1.766 64.067 62.300 0.002 0.000 1.049 731 V CB -0.590 31.229 31.823 -0.006 0.000 0.672 731 V HN 0.219 nan 8.190 nan 0.000 0.457 732 N N 0.213 118.922 118.700 0.015 0.000 2.142 732 N HA -0.095 4.645 4.740 0.000 0.000 0.186 732 N C 1.649 177.181 175.510 0.037 0.000 1.023 732 N CA 1.397 54.462 53.050 0.026 0.000 0.852 732 N CB -0.186 38.319 38.487 0.030 0.000 0.998 732 N HN 0.452 nan 8.380 nan 0.000 0.424 733 I N 0.303 120.894 120.570 0.034 0.000 2.179 733 I HA -0.222 3.948 4.170 0.000 0.000 0.242 733 I C 1.418 177.557 176.117 0.037 0.000 1.088 733 I CA 0.978 62.301 61.300 0.037 0.000 1.357 733 I CB -0.223 37.795 38.000 0.029 0.000 1.051 733 I HN 0.261 nan 8.210 nan 0.000 0.409 734 N N 0.149 118.864 118.700 0.025 0.000 2.422 734 N HA -0.071 4.670 4.740 0.000 0.000 0.181 734 N C 1.566 177.084 175.510 0.014 0.000 1.080 734 N CA 0.534 53.595 53.050 0.019 0.000 0.893 734 N CB 0.460 38.953 38.487 0.011 0.000 0.973 734 N HN 0.447 nan 8.380 nan 0.000 0.456 735 K N 0.746 121.154 120.400 0.014 0.000 2.267 735 K HA 0.135 4.455 4.320 0.000 0.000 0.213 735 K C 1.110 177.718 176.600 0.013 0.000 1.060 735 K CA 0.165 56.453 56.287 0.001 0.000 0.935 735 K CB 0.211 32.704 32.500 -0.011 0.000 1.096 735 K HN -0.174 nan 8.250 nan 0.000 0.468 736 N N 1.003 119.725 118.700 0.037 0.000 2.331 736 N HA -0.031 4.709 4.740 0.000 0.000 0.180 736 N C 1.696 177.316 175.510 0.182 0.000 1.019 736 N CA 0.878 53.973 53.050 0.075 0.000 0.881 736 N CB 0.127 38.664 38.487 0.083 0.000 0.972 736 N HN 0.242 nan 8.380 nan 0.000 0.435 737 L N -0.896 120.425 121.223 0.163 0.000 2.416 737 L HA 0.128 4.468 4.340 0.000 0.000 0.188 737 L C 2.004 178.985 176.870 0.185 0.000 1.145 737 L CA 0.329 55.306 54.840 0.227 0.000 0.826 737 L CB -0.560 41.566 42.059 0.112 0.000 1.064 737 L HN -0.148 nan 8.230 nan 0.000 0.490 738 V N 0.527 120.498 119.914 0.095 0.000 2.379 738 V HA -0.105 4.015 4.120 0.000 0.000 0.245 738 V C 2.587 178.703 176.094 0.036 0.000 1.044 738 V CA 1.901 64.239 62.300 0.063 0.000 1.036 738 V CB -1.212 30.633 31.823 0.037 0.000 0.664 738 V HN 0.569 nan 8.190 nan 0.000 0.453 739 G N -0.383 108.428 108.800 0.018 0.000 2.421 739 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 739 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 739 G C 1.851 176.719 174.900 -0.053 0.000 1.171 739 G CA 1.186 46.276 45.100 -0.017 0.000 0.775 739 G HN 0.495 nan 8.290 nan 0.000 0.543 740 S N 0.911 116.561 115.700 -0.083 0.000 2.399 740 S HA 0.026 4.497 4.470 0.000 0.000 0.231 740 S C 2.735 177.211 174.600 -0.207 0.000 1.022 740 S CA 1.107 59.163 58.200 -0.239 0.000 0.983 740 S CB -0.276 62.625 63.200 -0.498 0.000 0.803 740 S HN 0.590 nan 8.310 nan 0.000 0.480 741 A N 1.700 124.507 122.820 -0.022 0.000 1.898 741 A HA -0.057 4.263 4.320 0.000 0.000 0.216 741 A C 2.038 179.619 177.584 -0.006 0.000 1.181 741 A CA 1.340 53.407 52.037 0.050 0.000 0.620 741 A CB -0.475 18.600 19.000 0.125 0.000 0.819 741 A HN 0.365 nan 8.150 nan 0.000 0.442 742 M N -0.294 119.297 119.600 -0.014 0.000 2.296 742 M HA 0.005 4.485 4.480 0.000 0.000 0.265 742 M C 2.207 178.483 176.300 -0.041 0.000 1.064 742 M CA 1.169 56.457 55.300 -0.020 0.000 1.109 742 M CB -1.507 31.083 32.600 -0.016 0.000 1.396 742 M HN 0.468 nan 8.290 nan 0.000 0.430 743 A N -0.611 122.168 122.820 -0.068 0.000 2.208 743 A HA 0.409 4.729 4.320 0.000 0.000 0.209 743 A C 1.529 179.057 177.584 -0.093 0.000 1.161 743 A CA 0.832 52.819 52.037 -0.083 0.000 0.782 743 A CB -0.751 18.184 19.000 -0.108 0.000 0.816 743 A HN 0.629 nan 8.150 nan 0.000 0.477 744 G N -0.306 108.439 108.800 -0.092 0.000 2.248 744 G HA2 -0.159 3.801 3.960 0.000 0.000 0.263 744 G HA3 -0.159 3.801 3.960 0.000 0.000 0.263 744 G C 0.151 174.970 174.900 -0.135 0.000 1.082 744 G CA 0.503 45.552 45.100 -0.085 0.000 0.863 744 G HN 1.008 nan 8.290 nan 0.000 0.495 745 S N -0.443 115.122 115.700 -0.224 0.000 2.525 745 S HA 0.724 5.195 4.470 0.000 0.000 0.278 745 S C 0.502 174.896 174.600 -0.343 0.000 1.234 745 S CA -0.809 57.184 58.200 -0.344 0.000 1.058 745 S CB 0.372 63.239 63.200 -0.555 0.000 0.983 745 S HN 0.392 nan 8.310 nan 0.000 0.495 746 I N 4.440 124.819 120.570 -0.318 0.000 2.390 746 I HA 0.368 4.539 4.170 0.000 0.000 0.283 746 I C 1.258 177.023 176.117 -0.587 0.000 1.016 746 I CA 0.110 61.202 61.300 -0.346 0.000 1.151 746 I CB 0.145 38.024 38.000 -0.201 0.000 1.293 746 I HN 1.028 nan 8.210 nan 0.000 0.458 747 G N 4.755 112.961 108.800 -0.989 0.000 2.157 747 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 747 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 747 G C 0.768 175.276 174.900 -0.653 0.000 0.979 747 G CA 0.019 44.258 45.100 -1.434 0.000 0.650 747 G HN 0.903 nan 8.290 nan 0.000 0.529 748 G N -0.263 108.189 108.800 -0.581 0.000 4.294 748 G HA2 0.482 4.442 3.960 0.000 0.000 0.301 748 G HA3 0.482 4.442 3.960 0.000 0.000 0.301 748 G C 0.068 174.711 174.900 -0.428 0.000 1.321 748 G CA -0.483 44.376 45.100 -0.403 0.000 1.190 748 G HN 0.381 nan 8.290 nan 0.000 0.600 749 Y N 1.676 121.883 120.300 -0.155 0.000 2.903 749 Y HA 0.250 4.800 4.550 0.000 0.000 0.387 749 Y C 0.718 176.612 175.900 -0.009 0.000 1.189 749 Y CA -0.848 57.215 58.100 -0.062 0.000 1.856 749 Y CB -0.368 38.080 38.460 -0.020 0.000 1.917 749 Y HN 0.577 nan 8.280 nan 0.000 0.448 750 N N -2.013 116.714 118.700 0.045 0.000 2.934 750 N HA 0.646 5.386 4.740 0.000 0.000 0.253 750 N C 0.131 175.653 175.510 0.019 0.000 1.466 750 N CA -0.495 52.588 53.050 0.055 0.000 0.858 750 N CB 0.682 39.212 38.487 0.071 0.000 1.459 750 N HN -0.050 nan 8.380 nan 0.000 0.532 751 A N -0.332 122.511 122.820 0.039 0.000 1.844 751 A HA 0.057 4.377 4.320 0.000 0.000 0.212 751 A C 0.733 178.354 177.584 0.063 0.000 1.221 751 A CA 1.662 53.691 52.037 -0.012 0.000 0.607 751 A CB -0.991 17.948 19.000 -0.103 0.000 0.878 751 A HN 0.987 nan 8.150 nan 0.000 0.451 752 H N -5.040 114.012 119.070 -0.030 0.000 3.510 752 H HA 0.603 5.159 4.556 0.000 0.000 0.209 752 H C 0.737 176.042 175.328 -0.039 0.000 1.326 752 H CA -0.008 56.018 56.048 -0.037 0.000 1.236 752 H CB -0.305 29.437 29.762 -0.033 0.000 2.594 752 H HN 0.298 nan 8.280 nan 0.000 0.527 753 A N 1.343 124.189 122.820 0.043 0.000 1.948 753 A HA -0.167 4.153 4.320 0.000 0.000 0.220 753 A C 2.570 180.085 177.584 -0.113 0.000 1.177 753 A CA 2.118 54.125 52.037 -0.050 0.000 0.636 753 A CB -0.798 18.196 19.000 -0.009 0.000 0.815 753 A HN 0.751 nan 8.150 nan 0.000 0.449 754 A N -0.036 122.732 122.820 -0.087 0.000 1.940 754 A HA -0.220 4.100 4.320 0.000 0.000 0.219 754 A C 1.959 179.461 177.584 -0.136 0.000 1.176 754 A CA 1.843 53.812 52.037 -0.114 0.000 0.631 754 A CB -0.629 18.326 19.000 -0.076 0.000 0.814 754 A HN 0.553 nan 8.150 nan 0.000 0.446 755 N N -0.102 118.514 118.700 -0.141 0.000 2.069 755 N HA -0.140 4.600 4.740 0.000 0.000 0.191 755 N C 1.481 176.881 175.510 -0.183 0.000 1.031 755 N CA 1.679 54.632 53.050 -0.161 0.000 0.852 755 N CB -0.411 37.945 38.487 -0.217 0.000 1.018 755 N HN 0.438 nan 8.380 nan 0.000 0.423 756 I N 0.187 120.614 120.570 -0.237 0.000 2.286 756 I HA -0.138 4.032 4.170 0.000 0.000 0.245 756 I C 2.213 178.242 176.117 -0.148 0.000 1.104 756 I CA 0.489 61.681 61.300 -0.180 0.000 1.397 756 I CB -0.465 37.425 38.000 -0.184 0.000 1.072 756 I HN -0.121 nan 8.210 nan 0.000 0.417 757 V N 0.187 119.977 119.914 -0.205 0.000 2.287 757 V HA -0.323 3.797 4.120 0.000 0.000 0.248 757 V C 2.457 178.319 176.094 -0.385 0.000 1.053 757 V CA 2.521 64.611 62.300 -0.350 0.000 1.027 757 V CB -1.109 30.437 31.823 -0.461 0.000 0.646 757 V HN 0.458 nan 8.190 nan 0.000 0.447 758 T N 0.210 114.612 114.554 -0.253 0.000 2.746 758 T HA -0.131 4.219 4.350 0.000 0.000 0.267 758 T C 2.030 176.718 174.700 -0.020 0.000 1.039 758 T CA 1.555 63.577 62.100 -0.131 0.000 1.142 758 T CB -0.396 68.417 68.868 -0.091 0.000 0.866 758 T HN 0.572 nan 8.240 nan 0.000 0.444 759 A N 1.082 123.881 122.820 -0.035 0.000 1.898 759 A HA 0.035 4.355 4.320 0.000 0.000 0.216 759 A C 2.273 179.881 177.584 0.040 0.000 1.181 759 A CA 1.087 53.124 52.037 -0.001 0.000 0.620 759 A CB -0.708 18.277 19.000 -0.025 0.000 0.819 759 A HN 0.509 nan 8.150 nan 0.000 0.442 760 I N -1.893 118.710 120.570 0.056 0.000 2.315 760 I HA -0.233 3.937 4.170 0.000 0.000 0.248 760 I C 2.330 178.565 176.117 0.196 0.000 1.117 760 I CA 1.099 62.463 61.300 0.106 0.000 1.404 760 I CB -0.344 37.722 38.000 0.110 0.000 1.071 760 I HN 0.325 nan 8.210 nan 0.000 0.419 761 Y N 0.758 121.044 120.300 -0.024 0.000 2.200 761 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 761 Y C 2.407 178.301 175.900 -0.010 0.000 1.137 761 Y CA 1.112 59.202 58.100 -0.017 0.000 1.163 761 Y CB -0.617 37.834 38.460 -0.015 0.000 0.988 761 Y HN 0.083 nan 8.280 nan 0.000 0.518 762 I N -0.800 119.862 120.570 0.153 0.000 2.315 762 I HA -0.270 3.900 4.170 0.000 0.000 0.248 762 I C 2.492 178.639 176.117 0.051 0.000 1.117 762 I CA 1.138 62.486 61.300 0.081 0.000 1.404 762 I CB -0.528 37.509 38.000 0.063 0.000 1.071 762 I HN 0.109 nan 8.210 nan 0.000 0.419 763 A N -0.621 122.229 122.820 0.050 0.000 1.969 763 A HA -0.171 4.149 4.320 0.000 0.000 0.218 763 A C 2.002 179.595 177.584 0.015 0.000 1.169 763 A CA 1.323 53.379 52.037 0.031 0.000 0.635 763 A CB -0.767 18.251 19.000 0.030 0.000 0.810 763 A HN 0.561 nan 8.150 nan 0.000 0.445 764 C N -0.840 118.464 119.300 0.007 0.000 2.778 764 C HA 0.518 4.978 4.460 0.000 0.000 0.294 764 C C 1.698 176.655 174.990 -0.056 0.000 1.331 764 C CA -0.184 58.818 59.018 -0.027 0.000 1.741 764 C CB -1.084 26.632 27.740 -0.041 0.000 2.106 764 C HN 1.033 nan 8.230 nan 0.000 0.603 765 G N 1.457 110.236 108.800 -0.036 0.000 2.179 765 G HA2 -0.192 3.769 3.960 0.000 0.000 0.257 765 G HA3 -0.192 3.769 3.960 0.000 0.000 0.257 765 G C 0.023 174.874 174.900 -0.082 0.000 1.010 765 G CA 0.101 45.176 45.100 -0.042 0.000 0.736 765 G HN 0.526 nan 8.290 nan 0.000 0.513 766 Q N 0.072 119.791 119.800 -0.134 0.000 2.318 766 Q HA 0.325 4.665 4.340 0.000 0.000 0.222 766 Q C 0.020 175.966 176.000 -0.090 0.000 1.003 766 Q CA -0.562 55.095 55.803 -0.242 0.000 0.936 766 Q CB 0.554 28.878 28.738 -0.691 0.000 1.204 766 Q HN 0.319 nan 8.270 nan 0.000 0.524 767 D N 0.283 120.640 120.400 -0.070 0.000 2.374 767 D HA 0.199 4.839 4.640 0.000 0.000 0.240 767 D C 0.318 176.713 176.300 0.159 0.000 1.229 767 D CA -0.019 54.003 54.000 0.037 0.000 0.895 767 D CB 0.831 41.649 40.800 0.030 0.000 1.046 767 D HN 0.533 nan 8.370 nan 0.000 0.498 768 A N 3.740 126.650 122.820 0.151 0.000 2.067 768 A HA -0.034 4.286 4.320 0.000 0.000 0.219 768 A C 2.049 179.702 177.584 0.115 0.000 1.158 768 A CA 1.401 53.545 52.037 0.179 0.000 0.661 768 A CB -0.127 18.938 19.000 0.109 0.000 0.801 768 A HN 0.600 nan 8.150 nan 0.000 0.452 769 A N -0.598 122.275 122.820 0.088 0.000 2.067 769 A HA -0.146 4.174 4.320 0.000 0.000 0.219 769 A C 1.899 179.523 177.584 0.067 0.000 1.158 769 A CA 1.263 53.336 52.037 0.060 0.000 0.661 769 A CB -0.406 18.623 19.000 0.048 0.000 0.801 769 A HN 0.645 nan 8.150 nan 0.000 0.452 770 Q N -0.161 119.707 119.800 0.113 0.000 2.482 770 Q HA -0.105 4.235 4.340 0.000 0.000 0.209 770 Q C 1.331 177.386 176.000 0.091 0.000 0.961 770 Q CA 0.754 56.632 55.803 0.125 0.000 0.945 770 Q CB -0.371 28.474 28.738 0.178 0.000 1.012 770 Q HN 1.023 nan 8.270 nan 0.000 0.515 771 N N -1.190 117.519 118.700 0.016 0.000 2.443 771 N HA -0.143 4.597 4.740 0.000 0.000 0.184 771 N C 1.404 176.872 175.510 -0.069 0.000 1.037 771 N CA 0.691 53.669 53.050 -0.121 0.000 0.896 771 N CB -0.084 38.310 38.487 -0.155 0.000 0.959 771 N HN -0.072 nan 8.380 nan 0.000 0.442 772 V N 0.504 120.405 119.914 -0.021 0.000 2.255 772 V HA -0.164 3.956 4.120 0.000 0.000 0.247 772 V C 2.517 178.605 176.094 -0.010 0.000 1.051 772 V CA 2.237 64.527 62.300 -0.017 0.000 1.018 772 V CB -1.107 30.715 31.823 -0.001 0.000 0.641 772 V HN 0.691 nan 8.190 nan 0.000 0.445 773 G N -1.689 107.120 108.800 0.015 0.000 2.545 773 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 773 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 773 G C 1.737 176.665 174.900 0.046 0.000 1.144 773 G CA 0.755 45.877 45.100 0.038 0.000 0.813 773 G HN 0.479 nan 8.290 nan 0.000 0.531 774 S N 1.215 116.930 115.700 0.026 0.000 2.423 774 S HA -0.109 4.361 4.470 0.000 0.000 0.231 774 S C 2.485 177.066 174.600 -0.032 0.000 1.014 774 S CA 1.436 59.646 58.200 0.017 0.000 0.965 774 S CB -0.123 63.079 63.200 0.003 0.000 0.785 774 S HN 0.561 nan 8.310 nan 0.000 0.495 775 S N 1.137 116.800 115.700 -0.061 0.000 2.593 775 S HA 0.143 4.614 4.470 0.000 0.000 0.217 775 S C 0.274 174.881 174.600 0.012 0.000 0.966 775 S CA -0.455 57.710 58.200 -0.058 0.000 0.914 775 S CB -0.345 62.797 63.200 -0.098 0.000 0.776 775 S HN 0.225 nan 8.310 nan 0.000 0.523 776 N N 2.094 120.835 118.700 0.068 0.000 2.359 776 N HA 0.151 4.891 4.740 0.000 0.000 0.261 776 N C -0.696 174.978 175.510 0.274 0.000 1.267 776 N CA 0.327 53.480 53.050 0.172 0.000 0.864 776 N CB 0.481 39.171 38.487 0.339 0.000 1.063 776 N HN 0.481 nan 8.380 nan 0.000 0.474 777 C N 3.863 123.337 119.300 0.291 0.000 3.113 777 C HA 0.550 5.010 4.460 0.000 0.000 0.376 777 C C -0.871 174.319 174.990 0.333 0.000 1.077 777 C CA -0.997 58.193 59.018 0.287 0.000 1.253 777 C CB 0.419 28.241 27.740 0.136 0.000 1.637 777 C HN 0.756 nan 8.230 nan 0.000 0.535 778 I N 5.061 125.853 120.570 0.370 0.000 2.389 778 I HA 0.533 4.704 4.170 0.000 0.000 0.288 778 I C -0.155 176.064 176.117 0.170 0.000 0.999 778 I CA 0.363 61.850 61.300 0.311 0.000 1.129 778 I CB 1.728 39.940 38.000 0.353 0.000 1.288 778 I HN 0.755 nan 8.210 nan 0.000 0.444 779 T N 8.316 122.953 114.554 0.139 0.000 2.749 779 T HA 0.537 4.888 4.350 0.000 0.000 0.287 779 T C -0.319 174.424 174.700 0.072 0.000 0.970 779 T CA -0.322 61.827 62.100 0.082 0.000 0.980 779 T CB 0.685 69.594 68.868 0.069 0.000 0.924 779 T HN 0.358 nan 8.240 nan 0.000 0.456 780 L N 3.928 125.183 121.223 0.053 0.000 2.346 780 L HA 0.701 5.041 4.340 0.000 0.000 0.274 780 L C -0.289 176.614 176.870 0.056 0.000 1.007 780 L CA -0.830 54.049 54.840 0.066 0.000 0.818 780 L CB 1.853 43.967 42.059 0.092 0.000 1.284 780 L HN 0.427 nan 8.230 nan 0.000 0.424 781 M N 3.104 122.750 119.600 0.076 0.000 2.386 781 M HA 0.457 4.938 4.480 0.000 0.000 0.293 781 M C -1.046 175.325 176.300 0.117 0.000 1.120 781 M CA -0.462 54.888 55.300 0.084 0.000 0.909 781 M CB 2.944 35.570 32.600 0.043 0.000 1.661 781 M HN 0.677 nan 8.290 nan 0.000 0.452 782 E N 1.579 121.880 120.200 0.169 0.000 2.458 782 E HA 0.842 5.193 4.350 0.000 0.000 0.278 782 E C -1.475 175.194 176.600 0.114 0.000 1.004 782 E CA -1.231 55.242 56.400 0.121 0.000 0.823 782 E CB 1.661 31.421 29.700 0.100 0.000 1.396 782 E HN 0.652 nan 8.360 nan 0.000 0.463 783 A N 0.688 123.548 122.820 0.066 0.000 2.351 783 A HA 0.600 4.920 4.320 0.000 0.000 0.257 783 A C -0.146 177.465 177.584 0.044 0.000 1.087 783 A CA 0.037 52.105 52.037 0.052 0.000 0.798 783 A CB 1.061 20.079 19.000 0.029 0.000 1.033 783 A HN 0.447 nan 8.150 nan 0.000 0.488 784 S N -0.942 114.785 115.700 0.046 0.000 2.625 784 S HA 0.765 5.235 4.470 0.000 0.000 0.271 784 S C -0.146 174.471 174.600 0.027 0.000 1.161 784 S CA 0.748 58.968 58.200 0.034 0.000 0.820 784 S CB 1.161 64.409 63.200 0.080 0.000 1.137 784 S HN 2.795 nan 8.310 nan 0.000 0.470 785 G N 2.367 111.177 108.800 0.016 0.000 2.728 785 G HA2 -0.105 3.855 3.960 0.000 0.000 0.294 785 G HA3 -0.105 3.855 3.960 0.000 0.000 0.294 785 G C -2.077 172.827 174.900 0.006 0.000 1.342 785 G CA -0.090 45.019 45.100 0.014 0.000 0.866 785 G HN 0.608 nan 8.290 nan 0.000 0.534 786 P HA -0.016 nan 4.420 nan 0.000 0.216 786 P C 1.781 179.084 177.300 0.004 0.000 1.153 786 P CA 2.770 65.872 63.100 0.003 0.000 0.844 786 P CB -0.270 31.432 31.700 0.004 0.000 0.787 787 T N -5.116 109.442 114.554 0.007 0.000 3.129 787 T HA 0.127 4.477 4.350 0.000 0.000 0.251 787 T C 0.846 175.551 174.700 0.008 0.000 1.117 787 T CA 0.235 62.339 62.100 0.007 0.000 1.034 787 T CB -1.074 67.799 68.868 0.008 0.000 0.968 787 T HN -0.010 nan 8.240 nan 0.000 0.526 788 N N 1.074 119.780 118.700 0.010 0.000 2.747 788 N HA -0.163 4.577 4.740 0.000 0.000 0.249 788 N C 0.292 175.812 175.510 0.017 0.000 1.107 788 N CA 1.129 54.186 53.050 0.012 0.000 0.707 788 N CB -1.381 37.110 38.487 0.008 0.000 1.054 788 N HN 0.761 nan 8.380 nan 0.000 0.555 789 E N -1.172 119.039 120.200 0.019 0.000 2.511 789 E HA 0.077 4.427 4.350 0.000 0.000 0.209 789 E C -0.619 175.996 176.600 0.026 0.000 0.986 789 E CA -0.228 56.184 56.400 0.020 0.000 0.974 789 E CB 0.366 30.075 29.700 0.015 0.000 1.030 789 E HN 0.389 nan 8.360 nan 0.000 0.490 790 D N 1.040 121.460 120.400 0.032 0.000 2.283 790 D HA 0.154 4.794 4.640 0.000 0.000 0.248 790 D C -0.486 175.849 176.300 0.059 0.000 1.072 790 D CA -0.380 53.645 54.000 0.042 0.000 0.929 790 D CB 1.782 42.609 40.800 0.046 0.000 1.182 790 D HN -0.049 nan 8.370 nan 0.000 0.433 791 L N 2.969 124.228 121.223 0.059 0.000 2.264 791 L HA 0.219 4.559 4.340 0.000 0.000 0.287 791 L C -1.179 175.747 176.870 0.094 0.000 1.039 791 L CA -0.728 54.152 54.840 0.068 0.000 0.829 791 L CB 0.310 42.390 42.059 0.035 0.000 1.211 791 L HN 0.238 nan 8.230 nan 0.000 0.427 792 Y N 5.867 126.174 120.300 0.011 0.000 2.335 792 Y HA 0.514 5.064 4.550 0.000 0.000 0.331 792 Y C -0.537 175.372 175.900 0.015 0.000 1.094 792 Y CA -0.124 57.983 58.100 0.012 0.000 1.253 792 Y CB 0.819 39.285 38.460 0.010 0.000 1.203 792 Y HN 0.664 nan 8.280 nan 0.000 0.508 793 I N 5.660 125.840 120.570 -0.650 0.000 2.730 793 I HA 0.618 4.788 4.170 0.000 0.000 0.298 793 I C -1.395 174.314 176.117 -0.680 0.000 1.089 793 I CA -0.435 60.578 61.300 -0.477 0.000 1.041 793 I CB 1.788 39.664 38.000 -0.207 0.000 1.235 793 I HN 0.767 nan 8.210 nan 0.000 0.423 794 S N 5.402 120.892 115.700 -0.349 0.000 2.541 794 S HA 0.676 5.146 4.470 0.000 0.000 0.271 794 S C -1.364 173.199 174.600 -0.061 0.000 1.133 794 S CA -0.692 57.388 58.200 -0.199 0.000 0.876 794 S CB 1.383 64.529 63.200 -0.089 0.000 1.105 794 S HN 0.692 nan 8.310 nan 0.000 0.470 795 C N 2.160 121.441 119.300 -0.031 0.000 2.408 795 C HA 0.847 5.307 4.460 0.000 0.000 0.321 795 C C -0.079 174.923 174.990 0.021 0.000 1.245 795 C CA -0.409 58.617 59.018 0.013 0.000 1.523 795 C CB 1.167 28.915 27.740 0.013 0.000 2.178 795 C HN 0.958 nan 8.230 nan 0.000 0.488 796 T N 4.524 119.106 114.554 0.047 0.000 2.786 796 T HA 0.537 4.887 4.350 0.000 0.000 0.283 796 T C -0.423 174.307 174.700 0.050 0.000 0.992 796 T CA -0.220 61.892 62.100 0.021 0.000 0.954 796 T CB 0.730 69.590 68.868 -0.013 0.000 0.934 796 T HN 0.569 nan 8.240 nan 0.000 0.440 797 M N 5.229 124.844 119.600 0.025 0.000 1.999 797 M HA 0.269 4.750 4.480 0.000 0.000 0.299 797 M C -1.929 174.377 176.300 0.011 0.000 0.900 797 M CA -2.093 53.243 55.300 0.060 0.000 0.904 797 M CB 2.435 35.067 32.600 0.053 0.000 1.477 797 M HN 0.257 nan 8.290 nan 0.000 0.403 798 P HA 0.001 nan 4.420 nan 0.000 0.241 798 P C 0.196 177.484 177.300 -0.021 0.000 1.191 798 P CA 0.719 63.764 63.100 -0.092 0.000 0.771 798 P CB 0.215 31.757 31.700 -0.263 0.000 0.929 799 S N -1.189 114.535 115.700 0.041 0.000 2.694 799 S HA 0.329 4.799 4.470 0.000 0.000 0.232 799 S C -0.037 174.605 174.600 0.070 0.000 1.017 799 S CA -0.634 57.598 58.200 0.053 0.000 1.139 799 S CB -1.197 62.050 63.200 0.078 0.000 1.247 799 S HN -0.087 nan 8.310 nan 0.000 0.452 800 I N 2.504 123.114 120.570 0.066 0.000 2.483 800 I HA 0.135 4.305 4.170 0.000 0.000 0.291 800 I C 0.086 176.269 176.117 0.110 0.000 1.112 800 I CA 0.177 61.539 61.300 0.104 0.000 1.350 800 I CB 0.232 38.286 38.000 0.090 0.000 1.419 800 I HN 0.379 nan 8.210 nan 0.000 0.523 801 E N 7.486 127.778 120.200 0.153 0.000 2.044 801 E HA 0.602 4.952 4.350 0.000 0.000 0.282 801 E C -0.590 176.045 176.600 0.058 0.000 1.031 801 E CA -0.102 56.360 56.400 0.103 0.000 0.824 801 E CB 1.546 31.310 29.700 0.107 0.000 1.076 801 E HN 0.480 nan 8.360 nan 0.000 0.395 802 I N 1.590 122.142 120.570 -0.029 0.000 3.004 802 I HA 0.690 4.860 4.170 0.000 0.000 0.305 802 I C -0.931 175.113 176.117 -0.122 0.000 1.312 802 I CA -0.504 60.709 61.300 -0.144 0.000 0.992 802 I CB 2.139 40.074 38.000 -0.108 0.000 1.282 802 I HN 0.587 nan 8.210 nan 0.000 0.449 803 G N 0.852 109.556 108.800 -0.160 0.000 2.646 803 G HA2 0.448 4.408 3.960 0.000 0.000 0.291 803 G HA3 0.448 4.408 3.960 0.000 0.000 0.291 803 G C -0.431 174.395 174.900 -0.125 0.000 1.445 803 G CA 0.252 45.277 45.100 -0.125 0.000 0.814 803 G HN 0.614 nan 8.290 nan 0.000 0.495 804 T N -2.796 111.696 114.554 -0.103 0.000 3.043 804 T HA 0.447 4.797 4.350 0.000 0.000 0.272 804 T C 0.447 175.101 174.700 -0.076 0.000 0.990 804 T CA 0.638 62.687 62.100 -0.086 0.000 0.897 804 T CB -0.160 68.665 68.868 -0.070 0.000 1.111 804 T HN 1.601 nan 8.240 nan 0.000 0.529 805 V N -2.126 117.737 119.914 -0.085 0.000 2.876 805 V HA 0.950 5.070 4.120 0.000 0.000 0.312 805 V C 0.227 176.281 176.094 -0.067 0.000 1.085 805 V CA -0.300 61.957 62.300 -0.072 0.000 0.945 805 V CB 0.821 32.596 31.823 -0.080 0.000 1.017 805 V HN 0.936 nan 8.190 nan 0.000 0.428 806 G N 1.117 109.888 108.800 -0.049 0.000 2.730 806 G HA2 0.458 4.418 3.960 0.000 0.000 0.686 806 G HA3 0.458 4.418 3.960 0.000 0.000 0.686 806 G C 0.735 175.612 174.900 -0.039 0.000 1.343 806 G CA 0.186 45.263 45.100 -0.039 0.000 0.826 806 G HN 3.064 nan 8.290 nan 0.000 0.582 807 G N -0.104 108.681 108.800 -0.026 0.000 2.556 807 G HA2 0.178 4.138 3.960 0.000 0.000 0.283 807 G HA3 0.178 4.138 3.960 0.000 0.000 0.283 807 G C 1.911 176.800 174.900 -0.018 0.000 1.177 807 G CA 1.856 46.943 45.100 -0.021 0.000 0.978 807 G HN 2.517 nan 8.290 nan 0.000 0.554 808 G N -0.409 108.379 108.800 -0.021 0.000 2.598 808 G HA2 0.232 4.192 3.960 0.000 0.000 0.215 808 G HA3 0.232 4.192 3.960 0.000 0.000 0.215 808 G C 1.785 176.671 174.900 -0.024 0.000 1.131 808 G CA 2.208 47.300 45.100 -0.013 0.000 0.785 808 G HN 1.915 nan 8.290 nan 0.000 0.539 809 T N -2.262 112.269 114.554 -0.040 0.000 3.160 809 T HA 0.037 4.387 4.350 0.000 0.000 0.257 809 T C 1.825 176.503 174.700 -0.037 0.000 1.147 809 T CA 0.526 62.599 62.100 -0.044 0.000 1.064 809 T CB -0.157 68.676 68.868 -0.060 0.000 0.949 809 T HN 0.125 nan 8.240 nan 0.000 0.526 810 N N 0.833 119.514 118.700 -0.031 0.000 2.457 810 N HA 0.160 4.900 4.740 0.000 0.000 0.180 810 N C 0.389 175.877 175.510 -0.037 0.000 1.050 810 N CA 0.220 53.251 53.050 -0.030 0.000 0.906 810 N CB -0.078 38.395 38.487 -0.024 0.000 0.968 810 N HN 0.507 nan 8.380 nan 0.000 0.445 811 L N 1.213 122.416 121.223 -0.033 0.000 2.371 811 L HA 0.163 4.503 4.340 0.000 0.000 0.272 811 L C 1.826 178.662 176.870 -0.056 0.000 1.124 811 L CA -0.357 54.455 54.840 -0.046 0.000 0.816 811 L CB 1.040 43.093 42.059 -0.010 0.000 1.129 811 L HN -0.063 nan 8.230 nan 0.000 0.448 812 L N 2.443 123.613 121.223 -0.088 0.000 2.056 812 L HA -0.090 4.250 4.340 0.000 0.000 0.207 812 L C -0.413 176.421 176.870 -0.061 0.000 1.078 812 L CA 1.192 55.984 54.840 -0.080 0.000 0.749 812 L CB -1.361 40.633 42.059 -0.108 0.000 0.901 812 L HN 0.593 nan 8.230 nan 0.000 0.433 813 P HA -0.165 nan 4.420 nan 0.000 0.216 813 P C 1.405 178.696 177.300 -0.016 0.000 1.153 813 P CA 1.116 64.197 63.100 -0.031 0.000 0.848 813 P CB 0.084 31.777 31.700 -0.013 0.000 0.787 814 Q N -0.656 119.136 119.800 -0.013 0.000 2.167 814 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 814 Q C 2.263 178.251 176.000 -0.020 0.000 0.970 814 Q CA 1.317 57.113 55.803 -0.012 0.000 0.855 814 Q CB -0.644 28.088 28.738 -0.011 0.000 0.911 814 Q HN 0.381 nan 8.270 nan 0.000 0.438 815 Q N -0.828 118.956 119.800 -0.026 0.000 2.297 815 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 815 Q C 1.893 177.882 176.000 -0.018 0.000 0.962 815 Q CA 0.888 56.676 55.803 -0.025 0.000 0.879 815 Q CB -0.042 28.677 28.738 -0.031 0.000 0.947 815 Q HN 0.423 nan 8.270 nan 0.000 0.462 816 A N 0.026 122.836 122.820 -0.017 0.000 1.902 816 A HA -0.187 4.133 4.320 0.000 0.000 0.217 816 A C 2.204 179.787 177.584 -0.001 0.000 1.181 816 A CA 1.206 53.236 52.037 -0.011 0.000 0.623 816 A CB -0.773 18.219 19.000 -0.013 0.000 0.818 816 A HN 0.474 nan 8.150 nan 0.000 0.443 817 C N -0.937 118.363 119.300 -0.001 0.000 2.450 817 C HA 0.079 4.539 4.460 0.000 0.000 0.279 817 C C 2.595 177.589 174.990 0.007 0.000 1.335 817 C CA 0.718 59.740 59.018 0.007 0.000 1.749 817 C CB -1.418 26.326 27.740 0.007 0.000 1.963 817 C HN 0.615 nan 8.230 nan 0.000 0.501 818 L N 0.161 121.382 121.223 -0.004 0.000 2.093 818 L HA -0.186 4.154 4.340 0.000 0.000 0.208 818 L C 2.694 179.570 176.870 0.009 0.000 1.085 818 L CA 1.432 56.268 54.840 -0.006 0.000 0.755 818 L CB -0.612 41.434 42.059 -0.021 0.000 0.904 818 L HN 0.422 nan 8.230 nan 0.000 0.435 819 Q N -0.790 119.015 119.800 0.009 0.000 2.297 819 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 819 Q C 2.291 178.308 176.000 0.030 0.000 0.962 819 Q CA 1.006 56.818 55.803 0.015 0.000 0.879 819 Q CB 0.020 28.761 28.738 0.005 0.000 0.947 819 Q HN 0.533 nan 8.270 nan 0.000 0.462 820 M N -0.080 119.541 119.600 0.034 0.000 2.159 820 M HA -0.173 4.307 4.480 0.000 0.000 0.263 820 M C 1.605 177.960 176.300 0.091 0.000 1.063 820 M CA 1.421 56.750 55.300 0.049 0.000 1.110 820 M CB 0.010 32.637 32.600 0.045 0.000 1.374 820 M HN 0.194 nan 8.290 nan 0.000 0.411 821 L N -0.996 120.290 121.223 0.106 0.000 2.558 821 L HA 0.202 4.542 4.340 0.000 0.000 0.225 821 L C 1.229 178.220 176.870 0.203 0.000 1.128 821 L CA 0.178 55.135 54.840 0.195 0.000 0.868 821 L CB -0.410 41.702 42.059 0.089 0.000 1.006 821 L HN 0.581 nan 8.230 nan 0.000 0.454 822 G N 0.868 109.733 108.800 0.110 0.000 2.160 822 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 822 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 822 G C 0.559 175.500 174.900 0.068 0.000 1.022 822 G CA 0.382 45.533 45.100 0.085 0.000 0.741 822 G HN 0.364 nan 8.290 nan 0.000 0.508 823 V N -3.441 116.498 119.914 0.042 0.000 3.253 823 V HA 0.478 4.598 4.120 0.000 0.000 0.320 823 V C 0.706 176.795 176.094 -0.008 0.000 1.442 823 V CA 0.420 62.728 62.300 0.014 0.000 1.097 823 V CB 0.843 32.663 31.823 -0.006 0.000 1.008 823 V HN 0.417 nan 8.190 nan 0.000 0.463 824 Q N 1.999 121.796 119.800 -0.004 0.000 2.337 824 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 824 Q C 0.715 176.705 176.000 -0.018 0.000 1.002 824 Q CA 1.810 57.604 55.803 -0.015 0.000 0.888 824 Q CB 0.989 29.720 28.738 -0.011 0.000 1.222 824 Q HN 1.136 nan 8.270 nan 0.000 0.400 825 G N 2.397 111.179 108.800 -0.029 0.000 2.741 825 G HA2 -0.149 3.811 3.960 0.000 0.000 0.222 825 G HA3 -0.149 3.811 3.960 0.000 0.000 0.222 825 G C -0.890 173.989 174.900 -0.036 0.000 1.364 825 G CA -0.333 44.749 45.100 -0.029 0.000 0.866 825 G HN 0.987 nan 8.290 nan 0.000 0.555 826 A N -1.120 121.681 122.820 -0.031 0.000 2.301 826 A HA 0.573 4.893 4.320 0.000 0.000 0.298 826 A C 0.682 178.261 177.584 -0.008 0.000 1.185 826 A CA 0.597 52.611 52.037 -0.038 0.000 0.830 826 A CB 0.857 19.835 19.000 -0.036 0.000 1.112 826 A HN 2.241 nan 8.150 nan 0.000 0.508 827 C N 3.888 123.183 119.300 -0.009 0.000 2.555 827 C HA 0.249 4.709 4.460 0.000 0.000 0.385 827 C C 1.539 176.551 174.990 0.037 0.000 1.296 827 C CA -0.287 58.739 59.018 0.013 0.000 1.757 827 C CB -1.267 26.480 27.740 0.012 0.000 2.445 827 C HN 1.006 nan 8.230 nan 0.000 0.571 828 K N 2.478 122.903 120.400 0.041 0.000 2.031 828 K HA -0.065 4.255 4.320 0.000 0.000 0.205 828 K C 1.548 178.182 176.600 0.057 0.000 1.049 828 K CA 1.505 57.826 56.287 0.057 0.000 0.939 828 K CB 0.048 32.574 32.500 0.044 0.000 0.717 828 K HN 0.715 nan 8.250 nan 0.000 0.438 829 D N 0.693 121.118 120.400 0.042 0.000 2.144 829 D HA -0.108 4.533 4.640 0.000 0.000 0.200 829 D C 0.385 176.712 176.300 0.045 0.000 0.978 829 D CA 1.066 55.089 54.000 0.038 0.000 0.833 829 D CB -0.004 40.813 40.800 0.029 0.000 0.961 829 D HN 0.048 nan 8.370 nan 0.000 0.470 830 N N 0.255 118.983 118.700 0.047 0.000 2.690 830 N HA 0.188 4.928 4.740 0.000 0.000 0.255 830 N C -2.918 172.626 175.510 0.056 0.000 1.195 830 N CA -1.774 51.306 53.050 0.050 0.000 0.790 830 N CB 1.398 39.907 38.487 0.037 0.000 1.216 830 N HN -0.294 nan 8.380 nan 0.000 0.528 831 P HA 0.171 nan 4.420 nan 0.000 0.260 831 P C 0.741 178.061 177.300 0.034 0.000 1.185 831 P CA 0.849 64.009 63.100 0.099 0.000 0.763 831 P CB 0.456 32.317 31.700 0.268 0.000 0.776 832 G N 3.032 111.811 108.800 -0.035 0.000 2.175 832 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 832 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 832 G C 1.016 175.902 174.900 -0.023 0.000 0.982 832 G CA 0.401 45.473 45.100 -0.047 0.000 0.641 832 G HN 0.523 nan 8.290 nan 0.000 0.527 833 E N 0.958 121.153 120.200 -0.008 0.000 2.112 833 E HA 0.021 4.371 4.350 0.000 0.000 0.190 833 E C 2.200 178.797 176.600 -0.005 0.000 0.979 833 E CA 1.669 58.071 56.400 0.003 0.000 0.814 833 E CB -0.271 29.439 29.700 0.016 0.000 0.762 833 E HN 0.429 nan 8.360 nan 0.000 0.460 834 N N 0.306 118.997 118.700 -0.015 0.000 2.171 834 N HA -0.049 4.691 4.740 0.000 0.000 0.184 834 N C 1.515 177.002 175.510 -0.039 0.000 1.021 834 N CA 1.491 54.529 53.050 -0.020 0.000 0.854 834 N CB -0.515 37.958 38.487 -0.025 0.000 0.994 834 N HN 0.292 nan 8.380 nan 0.000 0.426 835 A N 1.200 123.989 122.820 -0.052 0.000 1.930 835 A HA -0.047 4.273 4.320 0.000 0.000 0.217 835 A C 2.231 179.787 177.584 -0.047 0.000 1.175 835 A CA 0.946 52.946 52.037 -0.061 0.000 0.627 835 A CB -0.300 18.657 19.000 -0.072 0.000 0.815 835 A HN 0.171 nan 8.150 nan 0.000 0.443 836 R N -1.134 119.345 120.500 -0.034 0.000 2.092 836 R HA -0.151 4.189 4.340 0.000 0.000 0.231 836 R C 2.459 178.740 176.300 -0.033 0.000 1.119 836 R CA 1.583 57.669 56.100 -0.025 0.000 0.970 836 R CB -0.192 30.102 30.300 -0.011 0.000 0.864 836 R HN 0.624 nan 8.270 nan 0.000 0.440 837 Q N 0.974 120.753 119.800 -0.034 0.000 2.119 837 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 837 Q C 1.842 177.770 176.000 -0.121 0.000 0.972 837 Q CA 1.284 57.056 55.803 -0.053 0.000 0.847 837 Q CB -0.225 28.507 28.738 -0.010 0.000 0.903 837 Q HN 0.216 nan 8.270 nan 0.000 0.433 838 L N 0.011 121.175 121.223 -0.098 0.000 2.141 838 L HA 0.085 4.426 4.340 0.000 0.000 0.209 838 L C 2.018 178.836 176.870 -0.087 0.000 1.094 838 L CA 1.991 56.763 54.840 -0.113 0.000 0.763 838 L CB -0.968 41.039 42.059 -0.085 0.000 0.908 838 L HN 0.245 nan 8.230 nan 0.000 0.437 839 A N -0.560 122.226 122.820 -0.057 0.000 1.930 839 A HA -0.177 4.143 4.320 0.000 0.000 0.217 839 A C 2.421 179.979 177.584 -0.044 0.000 1.175 839 A CA 1.488 53.511 52.037 -0.024 0.000 0.627 839 A CB -0.477 18.516 19.000 -0.011 0.000 0.815 839 A HN 0.469 nan 8.150 nan 0.000 0.443 840 R N -0.725 119.732 120.500 -0.073 0.000 2.092 840 R HA -0.005 4.335 4.340 0.000 0.000 0.231 840 R C 1.881 178.099 176.300 -0.137 0.000 1.119 840 R CA 1.470 57.520 56.100 -0.083 0.000 0.970 840 R CB -0.407 29.849 30.300 -0.074 0.000 0.864 840 R HN 0.569 nan 8.270 nan 0.000 0.440 841 I N 0.004 120.438 120.570 -0.227 0.000 2.315 841 I HA -0.222 3.948 4.170 0.000 0.000 0.248 841 I C 2.172 178.200 176.117 -0.148 0.000 1.117 841 I CA 0.869 61.987 61.300 -0.303 0.000 1.404 841 I CB -0.087 37.633 38.000 -0.466 0.000 1.071 841 I HN -0.049 nan 8.210 nan 0.000 0.419 842 V N -0.115 119.749 119.914 -0.083 0.000 2.295 842 V HA -0.348 3.772 4.120 0.000 0.000 0.246 842 V C 2.556 178.630 176.094 -0.035 0.000 1.049 842 V CA 1.959 64.243 62.300 -0.027 0.000 1.024 842 V CB -0.482 31.369 31.823 0.047 0.000 0.648 842 V HN 0.633 nan 8.190 nan 0.000 0.447 843 C N 0.779 120.060 119.300 -0.032 0.000 2.429 843 C HA -0.058 4.402 4.460 0.000 0.000 0.277 843 C C 2.937 177.909 174.990 -0.029 0.000 1.262 843 C CA 0.962 59.966 59.018 -0.023 0.000 1.733 843 C CB -1.512 26.218 27.740 -0.017 0.000 2.010 843 C HN 0.656 nan 8.230 nan 0.000 0.483 844 G N -0.731 108.044 108.800 -0.042 0.000 2.408 844 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 844 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 844 G C 1.765 176.650 174.900 -0.025 0.000 1.150 844 G CA 1.544 46.626 45.100 -0.031 0.000 0.776 844 G HN 0.540 nan 8.290 nan 0.000 0.542 845 T N 0.726 115.258 114.554 -0.037 0.000 2.904 845 T HA -0.040 4.310 4.350 0.000 0.000 0.267 845 T C 2.511 177.188 174.700 -0.038 0.000 1.059 845 T CA 0.861 62.942 62.100 -0.031 0.000 1.137 845 T CB -0.084 68.760 68.868 -0.039 0.000 0.879 845 T HN 0.050 nan 8.240 nan 0.000 0.467 846 V N 1.693 121.581 119.914 -0.043 0.000 2.343 846 V HA -0.183 3.937 4.120 0.000 0.000 0.247 846 V C 2.429 178.516 176.094 -0.012 0.000 1.051 846 V CA 1.731 64.004 62.300 -0.045 0.000 1.036 846 V CB -0.532 31.270 31.823 -0.035 0.000 0.654 846 V HN 0.485 nan 8.190 nan 0.000 0.451 847 M N -0.306 119.288 119.600 -0.010 0.000 2.159 847 M HA -0.145 4.335 4.480 0.000 0.000 0.263 847 M C 2.113 178.416 176.300 0.005 0.000 1.063 847 M CA 2.033 57.329 55.300 -0.005 0.000 1.110 847 M CB -0.245 32.340 32.600 -0.025 0.000 1.374 847 M HN 0.353 nan 8.290 nan 0.000 0.411 848 A N -0.048 122.774 122.820 0.004 0.000 1.902 848 A HA -0.045 4.275 4.320 0.000 0.000 0.217 848 A C 2.247 179.854 177.584 0.039 0.000 1.181 848 A CA 1.771 53.817 52.037 0.015 0.000 0.623 848 A CB -1.592 17.415 19.000 0.012 0.000 0.818 848 A HN 0.615 nan 8.150 nan 0.000 0.443 849 G N -0.623 108.199 108.800 0.037 0.000 2.408 849 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 849 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 849 G C 1.388 176.469 174.900 0.302 0.000 1.150 849 G CA 0.910 46.075 45.100 0.109 0.000 0.776 849 G HN 0.472 nan 8.290 nan 0.000 0.542 850 E N 0.079 120.382 120.200 0.173 0.000 2.077 850 E HA -0.068 4.282 4.350 0.000 0.000 0.193 850 E C 2.502 179.139 176.600 0.061 0.000 0.989 850 E CA 0.479 56.958 56.400 0.130 0.000 0.800 850 E CB -0.381 29.363 29.700 0.074 0.000 0.746 850 E HN 0.363 nan 8.360 nan 0.000 0.452 851 L N 0.800 122.050 121.223 0.045 0.000 2.046 851 L HA -0.120 4.220 4.340 0.000 0.000 0.208 851 L C 2.489 179.372 176.870 0.020 0.000 1.077 851 L CA 1.563 56.414 54.840 0.019 0.000 0.747 851 L CB -0.560 41.506 42.059 0.010 0.000 0.896 851 L HN -0.003 nan 8.230 nan 0.000 0.432 852 S N -1.341 114.384 115.700 0.041 0.000 2.362 852 S HA -0.110 4.361 4.470 0.000 0.000 0.221 852 S C 1.909 176.513 174.600 0.006 0.000 1.032 852 S CA 1.186 59.406 58.200 0.033 0.000 0.973 852 S CB -0.362 62.870 63.200 0.054 0.000 0.849 852 S HN 0.361 nan 8.310 nan 0.000 0.465 853 L N 1.671 122.886 121.223 -0.013 0.000 2.056 853 L HA 0.114 4.455 4.340 0.000 0.000 0.207 853 L C 2.190 178.990 176.870 -0.118 0.000 1.078 853 L CA 1.819 56.575 54.840 -0.141 0.000 0.749 853 L CB -0.683 41.070 42.059 -0.510 0.000 0.901 853 L HN 0.289 nan 8.230 nan 0.000 0.433 854 M N -0.636 118.914 119.600 -0.082 0.000 2.213 854 M HA -0.109 4.371 4.480 0.000 0.000 0.263 854 M C 2.333 178.613 176.300 -0.034 0.000 1.062 854 M CA 1.576 56.843 55.300 -0.055 0.000 1.105 854 M CB -1.432 31.150 32.600 -0.029 0.000 1.385 854 M HN 0.467 nan 8.290 nan 0.000 0.417 855 A N 0.024 122.830 122.820 -0.024 0.000 1.930 855 A HA 0.077 4.397 4.320 0.000 0.000 0.217 855 A C 2.403 179.976 177.584 -0.018 0.000 1.175 855 A CA 1.728 53.757 52.037 -0.014 0.000 0.627 855 A CB -0.704 18.293 19.000 -0.005 0.000 0.815 855 A HN 0.461 nan 8.150 nan 0.000 0.443 856 A N -0.259 122.546 122.820 -0.026 0.000 1.930 856 A HA 0.032 4.352 4.320 0.000 0.000 0.217 856 A C 2.113 179.678 177.584 -0.031 0.000 1.175 856 A CA 1.390 53.411 52.037 -0.027 0.000 0.627 856 A CB -0.508 18.472 19.000 -0.032 0.000 0.815 856 A HN 0.458 nan 8.150 nan 0.000 0.443 857 L N -0.981 120.216 121.223 -0.042 0.000 2.109 857 L HA -0.082 4.258 4.340 0.000 0.000 0.207 857 L C 2.993 179.847 176.870 -0.027 0.000 1.086 857 L CA 0.884 55.701 54.840 -0.040 0.000 0.760 857 L CB -0.424 41.603 42.059 -0.052 0.000 0.910 857 L HN 0.399 nan 8.230 nan 0.000 0.437 858 A N -0.002 122.805 122.820 -0.022 0.000 1.929 858 A HA -0.029 4.291 4.320 0.000 0.000 0.216 858 A C 2.436 180.013 177.584 -0.011 0.000 1.176 858 A CA 1.464 53.492 52.037 -0.014 0.000 0.628 858 A CB -0.509 18.485 19.000 -0.010 0.000 0.816 858 A HN 0.357 nan 8.150 nan 0.000 0.444 859 A N -1.278 121.536 122.820 -0.011 0.000 2.072 859 A HA 0.446 4.766 4.320 0.000 0.000 0.216 859 A C 1.608 179.186 177.584 -0.009 0.000 1.156 859 A CA 1.349 53.381 52.037 -0.008 0.000 0.701 859 A CB -1.096 17.899 19.000 -0.007 0.000 0.816 859 A HN 2.078 nan 8.150 nan 0.000 0.458 860 G N 0.000 108.792 108.800 -0.013 0.000 5.446 860 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 860 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925