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 3cda_1_D DATA FIRST_RESID 458 DATA SEQUENCE GAKFLSDAEI IQLVNAKHIX XXXXXXLIET 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 AA 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 3.964 3.960 0.006 0.000 0.244 458 G C 0.000 174.982 174.900 0.136 0.000 0.946 458 G CA 0.000 45.214 45.100 0.189 0.000 0.502 459 A N 0.147 122.978 122.820 0.020 0.000 2.066 459 A HA 0.209 4.533 4.320 0.006 0.000 0.218 459 A C 1.980 179.521 177.584 -0.072 0.000 1.157 459 A CA 2.232 54.263 52.037 -0.009 0.000 0.670 459 A CB -0.367 18.616 19.000 -0.028 0.000 0.804 459 A HN 0.446 nan 8.150 nan 0.000 0.453 460 K N -0.986 119.286 120.400 -0.213 0.000 2.209 460 K HA -0.080 4.244 4.320 0.006 0.000 0.204 460 K C 1.071 177.435 176.600 -0.394 0.000 1.048 460 K CA 1.521 57.590 56.287 -0.364 0.000 0.940 460 K CB -0.305 31.863 32.500 -0.552 0.000 0.729 460 K HN 0.512 nan 8.250 nan 0.000 0.451 461 F N 0.492 120.440 119.950 -0.003 0.000 2.473 461 F HA 0.135 4.666 4.527 0.006 0.000 0.294 461 F C 0.826 176.625 175.800 -0.002 0.000 1.103 461 F CA -0.312 57.687 58.000 -0.002 0.000 1.442 461 F CB 0.016 39.014 39.000 -0.003 0.000 1.097 461 F HN -0.154 nan 8.300 nan 0.000 0.547 462 L N 0.255 121.561 121.223 0.139 0.000 2.476 462 L HA 0.204 4.547 4.340 0.006 0.000 0.255 462 L C 0.821 177.712 176.870 0.036 0.000 1.218 462 L CA -0.507 54.379 54.840 0.076 0.000 0.819 462 L CB 0.608 42.700 42.059 0.055 0.000 1.119 462 L HN 0.068 nan 8.230 nan 0.000 0.485 463 S N -1.718 113.998 115.700 0.027 0.000 2.718 463 S HA 0.251 4.725 4.470 0.006 0.000 0.300 463 S C 0.379 174.981 174.600 0.003 0.000 1.117 463 S CA -0.865 57.343 58.200 0.013 0.000 1.002 463 S CB 1.640 64.849 63.200 0.015 0.000 1.092 463 S HN 0.573 nan 8.310 nan 0.000 0.542 464 D N 1.319 121.717 120.400 -0.003 0.000 2.097 464 D HA -0.085 4.559 4.640 0.006 0.000 0.195 464 D C 2.176 178.470 176.300 -0.010 0.000 0.989 464 D CA 1.786 55.780 54.000 -0.011 0.000 0.827 464 D CB -0.749 40.041 40.800 -0.016 0.000 0.966 464 D HN 0.725 nan 8.370 nan 0.000 0.456 465 A N 0.862 123.679 122.820 -0.005 0.000 2.024 465 A HA -0.209 4.114 4.320 0.006 0.000 0.220 465 A C 2.042 179.627 177.584 0.001 0.000 1.164 465 A CA 1.495 53.530 52.037 -0.003 0.000 0.643 465 A CB -0.393 18.607 19.000 -0.001 0.000 0.806 465 A HN 0.205 nan 8.150 nan 0.000 0.451 466 E N -0.754 119.450 120.200 0.006 0.000 2.140 466 E HA 0.046 4.400 4.350 0.006 0.000 0.191 466 E C 1.711 178.319 176.600 0.013 0.000 0.973 466 E CA 0.632 57.039 56.400 0.012 0.000 0.829 466 E CB -0.104 29.607 29.700 0.018 0.000 0.781 466 E HN 0.689 nan 8.360 nan 0.000 0.466 467 I N 0.801 121.376 120.570 0.008 0.000 2.315 467 I HA -0.218 3.956 4.170 0.006 0.000 0.248 467 I C 2.063 178.182 176.117 0.004 0.000 1.117 467 I CA 0.889 62.194 61.300 0.007 0.000 1.404 467 I CB -0.085 37.915 38.000 -0.001 0.000 1.071 467 I HN 0.087 nan 8.210 nan 0.000 0.419 468 I N 0.239 120.808 120.570 -0.003 0.000 2.286 468 I HA -0.314 3.860 4.170 0.006 0.000 0.248 468 I C 2.648 178.766 176.117 0.001 0.000 1.115 468 I CA 1.303 62.599 61.300 -0.007 0.000 1.392 468 I CB -0.371 37.620 38.000 -0.015 0.000 1.065 468 I HN 0.313 nan 8.210 nan 0.000 0.418 469 Q N 0.443 120.248 119.800 0.008 0.000 2.197 469 Q HA -0.259 4.084 4.340 0.006 0.000 0.207 469 Q C 2.227 178.247 176.000 0.033 0.000 0.984 469 Q CA 1.684 57.498 55.803 0.017 0.000 0.869 469 Q CB 0.029 28.779 28.738 0.021 0.000 0.906 469 Q HN 0.391 nan 8.270 nan 0.000 0.426 470 L N -1.009 120.239 121.223 0.041 0.000 2.095 470 L HA -0.104 4.240 4.340 0.006 0.000 0.204 470 L C 2.092 178.991 176.870 0.048 0.000 1.080 470 L CA 0.954 55.837 54.840 0.072 0.000 0.759 470 L CB -0.202 41.897 42.059 0.066 0.000 0.914 470 L HN 0.038 nan 8.230 nan 0.000 0.439 471 V N -0.504 119.422 119.914 0.019 0.000 2.515 471 V HA -0.252 3.872 4.120 0.006 0.000 0.250 471 V C 2.107 178.190 176.094 -0.019 0.000 1.058 471 V CA 1.810 64.110 62.300 0.001 0.000 1.064 471 V CB -0.868 30.952 31.823 -0.006 0.000 0.675 471 V HN 0.511 nan 8.190 nan 0.000 0.461 472 N N 0.572 119.261 118.700 -0.017 0.000 2.188 472 N HA -0.111 4.632 4.740 0.006 0.000 0.184 472 N C 1.723 177.202 175.510 -0.052 0.000 1.018 472 N CA 1.205 54.238 53.050 -0.029 0.000 0.858 472 N CB -0.150 38.326 38.487 -0.018 0.000 0.989 472 N HN 0.495 nan 8.380 nan 0.000 0.426 473 A N 1.035 123.820 122.820 -0.059 0.000 2.235 473 A HA -0.010 4.313 4.320 0.006 0.000 0.208 473 A C 0.613 178.005 177.584 -0.321 0.000 1.172 473 A CA 0.475 52.425 52.037 -0.145 0.000 0.786 473 A CB -0.002 18.967 19.000 -0.051 0.000 0.804 473 A HN 0.241 nan 8.150 nan 0.000 0.479 474 K N -1.253 119.035 120.400 -0.187 0.000 3.341 474 K HA -0.177 4.147 4.320 0.006 0.000 0.305 474 K C -0.306 176.196 176.600 -0.163 0.000 1.270 474 K CA 1.071 57.260 56.287 -0.165 0.000 0.897 474 K CB -2.039 30.364 32.500 -0.162 0.000 1.264 474 K HN 0.712 nan 8.250 nan 0.000 0.468 475 H N -0.036 119.033 119.070 -0.003 0.000 2.592 475 H HA 0.401 4.960 4.556 0.006 0.000 0.291 475 H C 0.810 176.137 175.328 -0.002 0.000 1.052 475 H CA 0.735 56.782 56.048 -0.002 0.000 1.175 475 H CB -0.114 29.647 29.762 -0.001 0.000 1.378 475 H HN 0.484 nan 8.280 nan 0.000 0.576 485 I N 0.536 121.074 120.570 -0.053 0.000 2.577 485 I HA 0.118 4.292 4.170 0.006 0.000 0.300 485 I C 0.709 176.765 176.117 -0.101 0.000 0.990 485 I CA 0.003 61.263 61.300 -0.065 0.000 1.283 485 I CB 1.506 39.469 38.000 -0.062 0.000 1.411 485 I HN 0.103 nan 8.210 nan 0.000 0.515 486 E N 1.145 121.288 120.200 -0.096 0.000 2.478 486 E HA 0.002 4.356 4.350 0.006 0.000 0.194 486 E C 0.063 176.580 176.600 -0.139 0.000 1.045 486 E CA 0.288 56.624 56.400 -0.108 0.000 0.868 486 E CB 0.325 29.976 29.700 -0.081 0.000 0.885 486 E HN 0.573 nan 8.360 nan 0.000 0.505 487 T N -2.272 112.196 114.554 -0.143 0.000 2.916 487 T HA 0.228 4.582 4.350 0.006 0.000 0.298 487 T C 0.191 174.822 174.700 -0.115 0.000 1.031 487 T CA -0.619 61.412 62.100 -0.114 0.000 0.993 487 T CB 0.879 69.730 68.868 -0.029 0.000 1.045 487 T HN 0.005 nan 8.240 nan 0.000 0.454 488 H N 1.886 120.984 119.070 0.046 0.000 2.357 488 H HA 0.075 4.635 4.556 0.006 0.000 0.301 488 H C 2.022 177.355 175.328 0.008 0.000 1.082 488 H CA 1.981 58.060 56.048 0.052 0.000 1.342 488 H CB 0.299 30.141 29.762 0.133 0.000 1.389 488 H HN 0.776 nan 8.280 nan 0.000 0.511 489 E N 0.757 121.080 120.200 0.206 0.000 2.204 489 E HA -0.178 4.176 4.350 0.006 0.000 0.195 489 E C 2.246 178.905 176.600 0.098 0.000 0.990 489 E CA 0.595 57.098 56.400 0.172 0.000 0.821 489 E CB 0.166 30.020 29.700 0.257 0.000 0.750 489 E HN 0.270 nan 8.360 nan 0.000 0.477 490 R N -0.505 120.025 120.500 0.050 0.000 2.127 490 R HA -0.025 4.319 4.340 0.006 0.000 0.217 490 R C 2.269 178.544 176.300 -0.043 0.000 1.074 490 R CA 0.989 57.097 56.100 0.013 0.000 0.991 490 R CB -0.302 29.995 30.300 -0.004 0.000 0.895 490 R HN 0.274 nan 8.270 nan 0.000 0.450 491 G N 0.255 109.021 108.800 -0.057 0.000 2.442 491 G HA2 -0.205 3.759 3.960 0.006 0.000 0.219 491 G HA3 -0.205 3.759 3.960 0.006 0.000 0.219 491 G C 1.370 176.197 174.900 -0.121 0.000 1.141 491 G CA 0.849 45.903 45.100 -0.077 0.000 0.763 491 G HN 0.194 nan 8.290 nan 0.000 0.554 492 V N 0.551 120.355 119.914 -0.184 0.000 2.358 492 V HA -0.150 3.974 4.120 0.006 0.000 0.246 492 V C 2.971 178.879 176.094 -0.310 0.000 1.047 492 V CA 2.068 64.200 62.300 -0.279 0.000 1.035 492 V CB -0.321 31.230 31.823 -0.453 0.000 0.658 492 V HN 0.472 nan 8.190 nan 0.000 0.452 493 S N -0.232 115.305 115.700 -0.272 0.000 2.359 493 S HA -0.164 4.310 4.470 0.006 0.000 0.224 493 S C 1.926 176.396 174.600 -0.215 0.000 1.035 493 S CA 1.798 59.804 58.200 -0.323 0.000 1.018 493 S CB -0.351 62.782 63.200 -0.113 0.000 0.876 493 S HN 0.511 nan 8.310 nan 0.000 0.448 494 I N 0.461 120.949 120.570 -0.136 0.000 2.493 494 I HA -0.097 4.077 4.170 0.006 0.000 0.254 494 I C 2.768 178.824 176.117 -0.102 0.000 1.160 494 I CA 0.911 62.152 61.300 -0.098 0.000 1.445 494 I CB -0.173 37.787 38.000 -0.066 0.000 1.086 494 I HN 0.239 nan 8.210 nan 0.000 0.433 495 R N 0.604 121.031 120.500 -0.122 0.000 2.090 495 R HA -0.054 4.290 4.340 0.006 0.000 0.228 495 R C 2.394 178.622 176.300 -0.119 0.000 1.110 495 R CA 1.041 57.078 56.100 -0.105 0.000 0.973 495 R CB -0.023 30.217 30.300 -0.101 0.000 0.869 495 R HN 0.190 nan 8.270 nan 0.000 0.440 496 R N -0.200 120.194 120.500 -0.176 0.000 2.096 496 R HA -0.150 4.194 4.340 0.006 0.000 0.235 496 R C 2.236 178.457 176.300 -0.132 0.000 1.127 496 R CA 1.666 57.657 56.100 -0.182 0.000 0.968 496 R CB -0.075 30.043 30.300 -0.303 0.000 0.861 496 R HN 0.355 nan 8.270 nan 0.000 0.440 497 Q N 0.047 119.774 119.800 -0.122 0.000 2.187 497 Q HA -0.017 4.327 4.340 0.006 0.000 0.199 497 Q C 2.146 178.109 176.000 -0.063 0.000 0.957 497 Q CA 0.771 56.523 55.803 -0.085 0.000 0.857 497 Q CB 0.123 28.816 28.738 -0.076 0.000 0.929 497 Q HN 0.325 nan 8.270 nan 0.000 0.453 498 L N 0.316 121.502 121.223 -0.062 0.000 1.994 498 L HA -0.213 4.131 4.340 0.006 0.000 0.208 498 L C 2.369 179.213 176.870 -0.043 0.000 1.071 498 L CA 0.762 55.575 54.840 -0.046 0.000 0.745 498 L CB -0.479 41.553 42.059 -0.044 0.000 0.892 498 L HN 0.269 nan 8.230 nan 0.000 0.431 499 L N -0.538 120.654 121.223 -0.051 0.000 2.042 499 L HA -0.233 4.111 4.340 0.006 0.000 0.210 499 L C 2.740 179.586 176.870 -0.041 0.000 1.076 499 L CA 2.149 56.962 54.840 -0.044 0.000 0.749 499 L CB -0.728 41.300 42.059 -0.051 0.000 0.893 499 L HN 0.264 nan 8.230 nan 0.000 0.432 500 S N -0.583 115.087 115.700 -0.049 0.000 2.387 500 S HA -0.284 4.190 4.470 0.006 0.000 0.230 500 S C 2.040 176.622 174.600 -0.031 0.000 1.035 500 S CA 1.835 60.010 58.200 -0.042 0.000 1.014 500 S CB -0.382 62.787 63.200 -0.051 0.000 0.836 500 S HN 0.643 nan 8.310 nan 0.000 0.466 501 K N 0.311 120.693 120.400 -0.030 0.000 2.362 501 K HA 0.039 4.363 4.320 0.006 0.000 0.200 501 K C 1.851 178.440 176.600 -0.019 0.000 1.046 501 K CA 0.989 57.263 56.287 -0.023 0.000 0.952 501 K CB 0.015 32.501 32.500 -0.023 0.000 0.753 501 K HN 0.437 nan 8.250 nan 0.000 0.466 502 K N 0.219 120.607 120.400 -0.020 0.000 2.367 502 K HA 0.148 4.472 4.320 0.006 0.000 0.194 502 K C 0.111 176.702 176.600 -0.014 0.000 1.027 502 K CA 0.065 56.342 56.287 -0.017 0.000 1.075 502 K CB 0.352 32.842 32.500 -0.018 0.000 0.845 502 K HN 0.007 nan 8.250 nan 0.000 0.529 503 L N 1.018 122.232 121.223 -0.015 0.000 2.357 503 L HA 0.147 4.491 4.340 0.006 0.000 0.273 503 L C 1.712 178.577 176.870 -0.009 0.000 1.080 503 L CA -0.472 54.361 54.840 -0.012 0.000 0.803 503 L CB 1.577 43.628 42.059 -0.013 0.000 1.174 503 L HN 0.045 nan 8.230 nan 0.000 0.443 504 S N 0.989 116.686 115.700 -0.006 0.000 2.368 504 S HA -0.103 4.371 4.470 0.006 0.000 0.224 504 S C 0.540 175.139 174.600 -0.002 0.000 1.029 504 S CA 0.576 58.774 58.200 -0.004 0.000 0.988 504 S CB -0.259 62.940 63.200 -0.002 0.000 0.838 504 S HN 0.710 nan 8.310 nan 0.000 0.462 505 E N 2.627 122.826 120.200 -0.001 0.000 2.267 505 E HA 0.281 4.634 4.350 0.006 0.000 0.241 505 E C -2.099 174.500 176.600 -0.001 0.000 0.950 505 E CA -2.347 54.054 56.400 0.002 0.000 0.776 505 E CB 1.429 31.133 29.700 0.008 0.000 1.207 505 E HN 0.375 nan 8.360 nan 0.000 0.436 506 P HA -0.206 nan 4.420 nan 0.000 0.220 506 P C 1.364 178.657 177.300 -0.012 0.000 1.148 506 P CA 1.110 64.202 63.100 -0.013 0.000 0.803 506 P CB 0.236 31.926 31.700 -0.016 0.000 0.782 507 S N -0.083 115.617 115.700 -0.001 0.000 2.555 507 S HA -0.075 4.398 4.470 0.006 0.000 0.230 507 S C 2.017 176.632 174.600 0.025 0.000 0.978 507 S CA 0.935 59.138 58.200 0.005 0.000 0.934 507 S CB -1.377 61.833 63.200 0.017 0.000 0.766 507 S HN 0.294 nan 8.310 nan 0.000 0.533 508 S N 1.925 117.639 115.700 0.024 0.000 2.402 508 S HA -0.078 4.396 4.470 0.006 0.000 0.233 508 S C 1.579 176.201 174.600 0.036 0.000 1.030 508 S CA 1.008 59.230 58.200 0.037 0.000 1.003 508 S CB -0.739 62.472 63.200 0.019 0.000 0.813 508 S HN 0.419 nan 8.310 nan 0.000 0.477 509 L N 1.636 122.860 121.223 0.002 0.000 2.376 509 L HA 0.139 4.483 4.340 0.006 0.000 0.219 509 L C 2.742 179.595 176.870 -0.027 0.000 1.133 509 L CA 1.242 56.071 54.840 -0.018 0.000 0.816 509 L CB -0.952 41.077 42.059 -0.050 0.000 0.933 509 L HN 0.409 nan 8.230 nan 0.000 0.449 510 Q N -1.751 118.017 119.800 -0.053 0.000 2.226 510 Q HA -0.181 4.163 4.340 0.006 0.000 0.204 510 Q C 1.177 176.975 176.000 -0.337 0.000 0.975 510 Q CA 1.509 57.200 55.803 -0.188 0.000 0.866 510 Q CB -0.052 28.528 28.738 -0.265 0.000 0.915 510 Q HN 0.543 nan 8.270 nan 0.000 0.440 511 Y N -0.750 119.550 120.300 -0.001 0.000 2.467 511 Y HA 0.126 4.680 4.550 0.006 0.000 0.250 511 Y C 0.202 176.080 175.900 -0.036 0.000 1.155 511 Y CA -0.685 57.408 58.100 -0.012 0.000 1.249 511 Y CB 0.800 39.254 38.460 -0.011 0.000 1.146 511 Y HN 0.046 nan 8.280 nan 0.000 0.524 512 L N 5.025 126.282 121.223 0.055 0.000 2.407 512 L HA 0.337 4.681 4.340 0.006 0.000 0.282 512 L C -2.415 174.407 176.870 -0.080 0.000 1.110 512 L CA -2.615 52.210 54.840 -0.026 0.000 0.863 512 L CB -0.160 41.883 42.059 -0.027 0.000 1.207 512 L HN -0.147 nan 8.230 nan 0.000 0.454 513 P HA 0.112 nan 4.420 nan 0.000 0.272 513 P C -0.900 176.177 177.300 -0.371 0.000 1.230 513 P CA 0.229 63.143 63.100 -0.310 0.000 0.788 513 P CB 0.696 32.113 31.700 -0.473 0.000 0.949 514 Y N -1.729 118.448 120.300 -0.206 0.000 2.506 514 Y HA 0.369 4.923 4.550 0.006 0.000 0.290 514 Y C 0.605 176.750 175.900 0.408 0.000 1.003 514 Y CA -0.560 57.606 58.100 0.110 0.000 1.082 514 Y CB -0.130 38.374 38.460 0.073 0.000 1.399 514 Y HN -0.001 nan 8.280 nan 0.000 0.586 515 R N 2.834 123.067 120.500 -0.443 0.000 2.694 515 R HA 0.076 4.419 4.340 0.006 0.000 0.268 515 R C -0.421 175.938 176.300 0.099 0.000 1.061 515 R CA 0.688 56.601 56.100 -0.311 0.000 1.133 515 R CB -0.034 30.029 30.300 -0.395 0.000 1.020 515 R HN 0.311 nan 8.270 nan 0.000 0.475 516 D N 0.352 120.813 120.400 0.101 0.000 2.701 516 D HA -0.265 4.378 4.640 0.006 0.000 0.235 516 D C -0.938 175.418 176.300 0.094 0.000 1.155 516 D CA 1.283 55.335 54.000 0.088 0.000 0.649 516 D CB -1.196 39.626 40.800 0.037 0.000 1.050 516 D HN 0.407 nan 8.370 nan 0.000 0.425 517 Y N 0.724 121.009 120.300 -0.024 0.000 2.446 517 Y HA 0.305 4.859 4.550 0.006 0.000 0.338 517 Y C 0.386 176.072 175.900 -0.357 0.000 1.055 517 Y CA -1.252 56.658 58.100 -0.316 0.000 1.101 517 Y CB 1.082 39.213 38.460 -0.548 0.000 1.221 517 Y HN -0.075 nan 8.280 nan 0.000 0.460 518 N N 4.795 122.835 118.700 -1.101 0.000 2.605 518 N HA 0.013 4.756 4.740 0.006 0.000 0.258 518 N C -0.303 174.827 175.510 -0.633 0.000 1.156 518 N CA 0.039 52.681 53.050 -0.681 0.000 1.008 518 N CB 0.124 38.271 38.487 -0.566 0.000 1.354 518 N HN 0.756 nan 8.380 nan 0.000 0.509 519 Y N 0.774 120.995 120.300 -0.132 0.000 2.561 519 Y HA -0.128 4.425 4.550 0.006 0.000 0.291 519 Y C 2.607 178.362 175.900 -0.241 0.000 1.141 519 Y CA 0.393 58.488 58.100 -0.009 0.000 1.303 519 Y CB 0.194 38.745 38.460 0.152 0.000 1.015 519 Y HN 0.582 nan 8.280 nan 0.000 0.547 520 S N 0.119 115.620 115.700 -0.332 0.000 2.382 520 S HA -0.190 4.283 4.470 0.006 0.000 0.228 520 S C 1.704 176.168 174.600 -0.228 0.000 1.027 520 S CA 1.176 59.060 58.200 -0.527 0.000 0.991 520 S CB -0.839 62.123 63.200 -0.397 0.000 0.823 520 S HN 0.530 nan 8.310 nan 0.000 0.469 521 L N 0.816 121.937 121.223 -0.170 0.000 2.478 521 L HA 0.112 4.456 4.340 0.006 0.000 0.223 521 L C 2.194 179.040 176.870 -0.041 0.000 1.140 521 L CA 0.241 55.019 54.840 -0.104 0.000 0.842 521 L CB -0.307 41.674 42.059 -0.130 0.000 0.953 521 L HN 0.254 nan 8.230 nan 0.000 0.452 522 V N -1.424 118.489 119.914 -0.001 0.000 2.685 522 V HA 0.034 4.158 4.120 0.006 0.000 0.244 522 V C 1.380 177.522 176.094 0.081 0.000 1.054 522 V CA 0.540 62.888 62.300 0.081 0.000 1.076 522 V CB 0.009 31.953 31.823 0.202 0.000 0.725 522 V HN 0.260 nan 8.190 nan 0.000 0.467 523 M N 1.236 120.876 119.600 0.068 0.000 2.455 523 M HA 0.327 4.811 4.480 0.006 0.000 0.331 523 M C 1.144 177.488 176.300 0.074 0.000 1.481 523 M CA 1.101 56.459 55.300 0.097 0.000 1.362 523 M CB -0.416 32.274 32.600 0.150 0.000 1.564 523 M HN 0.459 nan 8.290 nan 0.000 0.458 524 G N 1.977 110.816 108.800 0.065 0.000 2.617 524 G HA2 -0.143 3.821 3.960 0.006 0.000 0.197 524 G HA3 -0.143 3.821 3.960 0.006 0.000 0.197 524 G C 0.658 175.582 174.900 0.040 0.000 1.017 524 G CA 0.189 45.319 45.100 0.051 0.000 0.713 524 G HN 0.649 nan 8.290 nan 0.000 0.481 525 A N -0.994 121.849 122.820 0.038 0.000 2.108 525 A HA 0.572 4.896 4.320 0.006 0.000 0.206 525 A C 2.041 179.645 177.584 0.034 0.000 1.212 525 A CA 2.099 54.153 52.037 0.030 0.000 0.843 525 A CB -0.185 18.827 19.000 0.020 0.000 0.902 525 A HN 0.868 nan 8.150 nan 0.000 0.477 526 C N -2.534 116.794 119.300 0.046 0.000 2.735 526 C HA 0.502 4.966 4.460 0.006 0.000 0.444 526 C C 0.576 175.602 174.990 0.059 0.000 1.331 526 C CA -0.175 58.873 59.018 0.050 0.000 2.225 526 C CB -0.237 27.538 27.740 0.059 0.000 2.917 526 C HN 0.584 nan 8.230 nan 0.000 0.567 527 C N 0.895 120.238 119.300 0.071 0.000 3.181 527 C HA 0.584 5.048 4.460 0.006 0.000 0.362 527 C C -1.565 173.470 174.990 0.074 0.000 1.125 527 C CA -0.332 58.731 59.018 0.075 0.000 1.265 527 C CB 1.329 29.127 27.740 0.096 0.000 1.632 527 C HN 0.543 nan 8.230 nan 0.000 0.525 528 E N 2.151 122.386 120.200 0.057 0.000 2.277 528 E HA 0.527 4.880 4.350 0.006 0.000 0.266 528 E C 0.068 176.689 176.600 0.036 0.000 0.901 528 E CA -0.028 56.400 56.400 0.047 0.000 0.782 528 E CB 0.874 30.595 29.700 0.035 0.000 1.228 528 E HN 0.602 nan 8.360 nan 0.000 0.424 529 N N 1.916 120.631 118.700 0.025 0.000 2.725 529 N HA -0.144 4.600 4.740 0.006 0.000 0.251 529 N C -1.381 174.133 175.510 0.007 0.000 1.031 529 N CA 0.795 53.849 53.050 0.007 0.000 0.720 529 N CB -1.103 37.385 38.487 0.002 0.000 0.930 529 N HN 0.226 nan 8.380 nan 0.000 0.543 530 V N 1.695 121.621 119.914 0.021 0.000 2.572 530 V HA 0.132 4.255 4.120 0.006 0.000 0.291 530 V C 1.891 177.971 176.094 -0.023 0.000 1.039 530 V CA 0.425 62.752 62.300 0.044 0.000 1.055 530 V CB 0.889 32.788 31.823 0.127 0.000 0.969 530 V HN 0.369 nan 8.190 nan 0.000 0.482 531 I N 1.177 121.743 120.570 -0.007 0.000 4.147 531 I HA 0.788 4.962 4.170 0.006 0.000 0.329 531 I C 0.694 176.796 176.117 -0.024 0.000 1.424 531 I CA 0.260 61.518 61.300 -0.071 0.000 1.127 531 I CB 0.465 38.420 38.000 -0.075 0.000 1.128 531 I HN 0.744 nan 8.210 nan 0.000 0.417 532 G N 1.233 110.106 108.800 0.121 0.000 2.356 532 G HA2 0.263 4.226 3.960 0.006 0.000 0.266 532 G HA3 0.263 4.226 3.960 0.006 0.000 0.266 532 G C -1.921 173.080 174.900 0.168 0.000 1.312 532 G CA -0.222 44.987 45.100 0.182 0.000 0.922 532 G HN 0.389 nan 8.290 nan 0.000 0.480 533 Y N -2.630 117.668 120.300 -0.003 0.000 2.625 533 Y HA 0.862 5.416 4.550 0.006 0.000 0.338 533 Y C -0.645 175.209 175.900 -0.076 0.000 1.123 533 Y CA -1.927 56.085 58.100 -0.146 0.000 1.046 533 Y CB 1.935 40.115 38.460 -0.468 0.000 1.299 533 Y HN 0.757 nan 8.280 nan 0.000 0.464 534 M N 4.311 123.988 119.600 0.128 0.000 2.036 534 M HA 0.562 5.046 4.480 0.006 0.000 0.337 534 M C -2.996 173.388 176.300 0.139 0.000 1.012 534 M CA -3.189 52.158 55.300 0.078 0.000 0.962 534 M CB 0.609 33.235 32.600 0.043 0.000 1.423 534 M HN 0.484 nan 8.290 nan 0.000 0.405 535 P HA 0.303 nan 4.420 nan 0.000 0.276 535 P C -1.144 176.204 177.300 0.080 0.000 1.243 535 P CA -0.127 63.065 63.100 0.154 0.000 0.768 535 P CB 0.334 32.142 31.700 0.180 0.000 0.856 536 I N 4.988 125.593 120.570 0.060 0.000 2.389 536 I HA 0.281 4.455 4.170 0.006 0.000 0.288 536 I C -2.193 173.945 176.117 0.034 0.000 0.999 536 I CA -3.018 58.307 61.300 0.040 0.000 1.129 536 I CB 0.946 38.967 38.000 0.034 0.000 1.288 536 I HN 0.139 nan 8.210 nan 0.000 0.444 537 P HA 0.085 nan 4.420 nan 0.000 0.262 537 P C -0.452 176.861 177.300 0.021 0.000 1.182 537 P CA 0.030 63.145 63.100 0.025 0.000 0.761 537 P CB 0.535 32.248 31.700 0.021 0.000 0.795 538 V N 3.759 123.685 119.914 0.020 0.000 2.370 538 V HA 0.626 4.749 4.120 0.006 0.000 0.283 538 V C 0.867 176.971 176.094 0.016 0.000 1.023 538 V CA -0.235 62.075 62.300 0.018 0.000 0.857 538 V CB 1.356 33.189 31.823 0.016 0.000 0.985 538 V HN 0.751 nan 8.190 nan 0.000 0.443 539 G N 3.166 111.976 108.800 0.016 0.000 2.537 539 G HA2 0.681 4.645 3.960 0.006 0.000 0.323 539 G HA3 0.681 4.645 3.960 0.006 0.000 0.323 539 G C -1.281 173.629 174.900 0.017 0.000 1.207 539 G CA -0.630 44.479 45.100 0.016 0.000 0.976 539 G HN 0.527 nan 8.290 nan 0.000 0.487 540 V N 0.264 120.189 119.914 0.019 0.000 2.487 540 V HA 0.694 4.818 4.120 0.006 0.000 0.298 540 V C 0.144 176.253 176.094 0.024 0.000 1.028 540 V CA -0.750 61.564 62.300 0.023 0.000 0.860 540 V CB 1.299 33.136 31.823 0.024 0.000 0.991 540 V HN 1.108 nan 8.190 nan 0.000 0.427 541 A N 3.523 126.360 122.820 0.028 0.000 2.318 541 A HA 1.026 5.350 4.320 0.006 0.000 0.324 541 A C 0.259 177.868 177.584 0.042 0.000 1.170 541 A CA 0.192 52.247 52.037 0.030 0.000 0.810 541 A CB 1.293 20.309 19.000 0.026 0.000 1.198 541 A HN 1.727 nan 8.150 nan 0.000 0.484 542 G N 1.717 110.541 108.800 0.040 0.000 2.356 542 G HA2 0.437 4.400 3.960 0.006 0.000 0.300 542 G HA3 0.437 4.400 3.960 0.006 0.000 0.300 542 G C -3.487 171.432 174.900 0.032 0.000 1.331 542 G CA -0.571 44.557 45.100 0.048 0.000 0.905 542 G HN 0.662 nan 8.290 nan 0.000 0.587 543 P HA 0.437 nan 4.420 nan 0.000 0.276 543 P C -0.577 176.757 177.300 0.057 0.000 1.230 543 P CA -0.334 62.788 63.100 0.037 0.000 0.776 543 P CB 1.625 33.330 31.700 0.008 0.000 0.888 544 L N 4.895 126.180 121.223 0.104 0.000 2.261 544 L HA 0.265 4.609 4.340 0.006 0.000 0.289 544 L C -0.559 176.402 176.870 0.152 0.000 1.059 544 L CA -0.370 54.546 54.840 0.127 0.000 0.816 544 L CB -0.057 42.094 42.059 0.155 0.000 1.191 544 L HN 0.373 nan 8.230 nan 0.000 0.431 545 C N 6.365 125.719 119.300 0.091 0.000 2.416 545 C HA 0.511 4.975 4.460 0.006 0.000 0.355 545 C C -0.046 175.011 174.990 0.111 0.000 1.211 545 C CA -0.619 58.441 59.018 0.071 0.000 1.699 545 C CB -0.956 26.804 27.740 0.034 0.000 2.310 545 C HN 0.669 nan 8.230 nan 0.000 0.539 546 L N 4.579 125.911 121.223 0.182 0.000 2.441 546 L HA 0.455 4.798 4.340 0.006 0.000 0.270 546 L C -0.303 176.692 176.870 0.209 0.000 0.973 546 L CA 0.424 55.389 54.840 0.210 0.000 0.842 546 L CB 0.828 43.056 42.059 0.282 0.000 1.239 546 L HN 0.706 nan 8.230 nan 0.000 0.406 547 D N 4.404 124.876 120.400 0.121 0.000 2.689 547 D HA -0.231 4.413 4.640 0.006 0.000 0.237 547 D C 0.280 176.622 176.300 0.070 0.000 1.148 547 D CA 1.258 55.315 54.000 0.094 0.000 0.656 547 D CB -0.433 40.432 40.800 0.110 0.000 1.050 547 D HN 0.980 nan 8.370 nan 0.000 0.426 548 E N -2.455 117.771 120.200 0.043 0.000 3.496 548 E HA -0.273 4.081 4.350 0.006 0.000 0.300 548 E C 0.130 176.712 176.600 -0.031 0.000 0.877 548 E CA 1.262 57.667 56.400 0.009 0.000 1.050 548 E CB -0.651 29.054 29.700 0.008 0.000 1.532 548 E HN 0.537 nan 8.360 nan 0.000 0.447 549 K N 0.273 120.641 120.400 -0.053 0.000 2.395 549 K HA 0.524 4.848 4.320 0.006 0.000 0.245 549 K C -0.435 175.976 176.600 -0.314 0.000 1.017 549 K CA -0.787 55.363 56.287 -0.228 0.000 0.852 549 K CB 1.694 33.979 32.500 -0.358 0.000 1.311 549 K HN -0.053 nan 8.250 nan 0.000 0.452 550 E N 1.317 121.231 120.200 -0.478 0.000 2.187 550 E HA 0.359 4.713 4.350 0.006 0.000 0.268 550 E C -1.245 175.016 176.600 -0.566 0.000 0.896 550 E CA -0.527 55.666 56.400 -0.345 0.000 0.766 550 E CB 1.363 30.959 29.700 -0.173 0.000 1.142 550 E HN 0.268 nan 8.360 nan 0.000 0.408 551 F N 1.189 121.139 119.950 0.001 0.000 2.532 551 F HA 0.256 4.787 4.527 0.007 0.000 0.321 551 F C 0.392 176.193 175.800 0.002 0.000 1.089 551 F CA -1.017 56.984 58.000 0.001 0.000 0.926 551 F CB 1.725 40.726 39.000 0.002 0.000 1.168 551 F HN 0.086 nan 8.300 nan 0.000 0.459 552 Q N 3.018 122.924 119.800 0.176 0.000 2.400 552 Q HA 0.389 4.733 4.340 0.006 0.000 0.255 552 Q C -0.909 175.153 176.000 0.105 0.000 1.008 552 Q CA -0.515 55.350 55.803 0.103 0.000 0.841 552 Q CB 2.206 30.979 28.738 0.058 0.000 1.220 552 Q HN 0.405 nan 8.270 nan 0.000 0.474 553 V N 5.803 125.767 119.914 0.084 0.000 2.348 553 V HA 0.283 4.407 4.120 0.006 0.000 0.270 553 V C -2.005 174.111 176.094 0.037 0.000 1.037 553 V CA -1.680 60.654 62.300 0.058 0.000 0.872 553 V CB 1.116 32.964 31.823 0.042 0.000 1.002 553 V HN 0.537 nan 8.190 nan 0.000 0.464 554 P HA 0.408 nan 4.420 nan 0.000 0.279 554 P C -0.876 176.437 177.300 0.021 0.000 1.239 554 P CA -0.402 62.713 63.100 0.024 0.000 0.789 554 P CB 0.941 32.655 31.700 0.022 0.000 0.933 555 M N 2.095 121.706 119.600 0.018 0.000 2.122 555 M HA 0.422 4.906 4.480 0.006 0.000 0.269 555 M C -0.607 175.702 176.300 0.015 0.000 0.954 555 M CA -0.592 54.716 55.300 0.014 0.000 0.998 555 M CB 2.299 34.902 32.600 0.005 0.000 1.755 555 M HN 0.281 nan 8.290 nan 0.000 0.459 556 A N 2.535 125.366 122.820 0.019 0.000 2.310 556 A HA 0.726 5.049 4.320 0.006 0.000 0.300 556 A C -0.100 177.494 177.584 0.015 0.000 1.269 556 A CA -0.132 51.917 52.037 0.020 0.000 0.909 556 A CB 0.458 19.473 19.000 0.026 0.000 1.144 556 A HN 0.727 nan 8.150 nan 0.000 0.540 557 T N 0.271 114.832 114.554 0.012 0.000 2.840 557 T HA 0.511 4.865 4.350 0.006 0.000 0.317 557 T C 0.427 175.133 174.700 0.010 0.000 1.401 557 T CA 0.327 62.432 62.100 0.008 0.000 1.028 557 T CB 1.319 70.187 68.868 -0.000 0.000 1.317 557 T HN 0.948 nan 8.240 nan 0.000 0.495 558 T N -0.435 114.124 114.554 0.008 0.000 3.174 558 T HA 0.389 4.743 4.350 0.006 0.000 0.269 558 T C 0.252 174.956 174.700 0.007 0.000 1.017 558 T CA -0.355 61.750 62.100 0.009 0.000 0.899 558 T CB -0.035 68.838 68.868 0.008 0.000 1.077 558 T HN 0.578 nan 8.240 nan 0.000 0.552 559 E N 1.334 121.538 120.200 0.007 0.000 2.200 559 E HA 0.511 4.865 4.350 0.006 0.000 0.283 559 E C 0.465 177.073 176.600 0.013 0.000 1.015 559 E CA -0.799 55.607 56.400 0.010 0.000 0.819 559 E CB 0.781 30.488 29.700 0.012 0.000 1.081 559 E HN 0.485 nan 8.360 nan 0.000 0.397 560 G N 2.419 111.226 108.800 0.012 0.000 2.380 560 G HA2 0.049 4.013 3.960 0.006 0.000 0.242 560 G HA3 0.049 4.013 3.960 0.006 0.000 0.242 560 G C 0.561 175.471 174.900 0.018 0.000 1.298 560 G CA -0.042 45.065 45.100 0.012 0.000 0.878 560 G HN 0.941 nan 8.290 nan 0.000 0.542 561 C N 1.053 120.364 119.300 0.017 0.000 4.663 561 C HA -0.187 4.277 4.460 0.006 0.000 0.272 561 C C 2.314 177.324 174.990 0.033 0.000 1.566 561 C CA 0.566 59.597 59.018 0.021 0.000 1.735 561 C CB -2.175 25.576 27.740 0.018 0.000 1.857 561 C HN 0.845 nan 8.230 nan 0.000 0.674 562 L N 1.176 122.420 121.223 0.035 0.000 2.083 562 L HA -0.018 4.325 4.340 0.006 0.000 0.209 562 L C 2.204 179.095 176.870 0.035 0.000 1.083 562 L CA 2.429 57.297 54.840 0.047 0.000 0.752 562 L CB -0.447 41.628 42.059 0.027 0.000 0.899 562 L HN 0.338 nan 8.230 nan 0.000 0.433 563 V N -0.210 119.717 119.914 0.023 0.000 2.453 563 V HA -0.150 3.974 4.120 0.006 0.000 0.247 563 V C 2.756 178.864 176.094 0.024 0.000 1.048 563 V CA 1.323 63.634 62.300 0.019 0.000 1.049 563 V CB -1.135 30.698 31.823 0.016 0.000 0.672 563 V HN 0.566 nan 8.190 nan 0.000 0.457 564 A N -0.564 122.270 122.820 0.024 0.000 1.902 564 A HA -0.220 4.104 4.320 0.006 0.000 0.217 564 A C 2.557 180.157 177.584 0.027 0.000 1.181 564 A CA 2.211 54.261 52.037 0.022 0.000 0.623 564 A CB -0.708 18.303 19.000 0.018 0.000 0.818 564 A HN 0.473 nan 8.150 nan 0.000 0.443 565 S N -0.969 114.753 115.700 0.036 0.000 2.368 565 S HA -0.126 4.348 4.470 0.006 0.000 0.224 565 S C 2.057 176.689 174.600 0.053 0.000 1.029 565 S CA 2.102 60.328 58.200 0.044 0.000 0.988 565 S CB -0.610 62.627 63.200 0.062 0.000 0.838 565 S HN 0.604 nan 8.310 nan 0.000 0.462 566 T N 1.921 116.510 114.554 0.058 0.000 2.746 566 T HA -0.094 4.260 4.350 0.006 0.000 0.267 566 T C 1.724 176.445 174.700 0.035 0.000 1.039 566 T CA 1.640 63.768 62.100 0.048 0.000 1.142 566 T CB -0.722 68.161 68.868 0.025 0.000 0.866 566 T HN 0.585 nan 8.240 nan 0.000 0.444 567 N N 0.898 119.616 118.700 0.030 0.000 2.166 567 N HA -0.088 4.656 4.740 0.006 0.000 0.186 567 N C 1.941 177.466 175.510 0.025 0.000 1.019 567 N CA 1.060 54.126 53.050 0.027 0.000 0.856 567 N CB -0.121 38.380 38.487 0.023 0.000 0.993 567 N HN 0.287 nan 8.380 nan 0.000 0.426 568 R N -0.460 120.054 120.500 0.024 0.000 2.081 568 R HA -0.060 4.283 4.340 0.006 0.000 0.235 568 R C 2.167 178.479 176.300 0.020 0.000 1.131 568 R CA 1.581 57.693 56.100 0.020 0.000 0.960 568 R CB -0.775 29.535 30.300 0.017 0.000 0.856 568 R HN 0.350 nan 8.270 nan 0.000 0.436 569 G N 0.427 109.243 108.800 0.026 0.000 2.476 569 G HA2 -0.329 3.634 3.960 0.006 0.000 0.218 569 G HA3 -0.329 3.634 3.960 0.006 0.000 0.218 569 G C 1.575 176.488 174.900 0.022 0.000 1.164 569 G CA 1.146 46.261 45.100 0.025 0.000 0.768 569 G HN 0.457 nan 8.290 nan 0.000 0.560 570 C N -0.289 119.027 119.300 0.026 0.000 2.413 570 C HA 0.023 4.487 4.460 0.006 0.000 0.276 570 C C 2.838 177.842 174.990 0.025 0.000 1.236 570 C CA 0.983 60.019 59.018 0.030 0.000 1.735 570 C CB -0.934 26.827 27.740 0.036 0.000 2.031 570 C HN 0.567 nan 8.230 nan 0.000 0.474 571 R N 1.297 121.810 120.500 0.021 0.000 2.091 571 R HA -0.118 4.226 4.340 0.006 0.000 0.238 571 R C 2.190 178.498 176.300 0.014 0.000 1.136 571 R CA 1.881 57.991 56.100 0.016 0.000 0.959 571 R CB -0.471 29.837 30.300 0.014 0.000 0.856 571 R HN 0.483 nan 8.270 nan 0.000 0.437 572 A N 0.403 123.230 122.820 0.013 0.000 1.902 572 A HA -0.115 4.209 4.320 0.006 0.000 0.217 572 A C 2.197 179.788 177.584 0.010 0.000 1.181 572 A CA 1.494 53.537 52.037 0.010 0.000 0.623 572 A CB -0.505 18.499 19.000 0.008 0.000 0.818 572 A HN 0.381 nan 8.150 nan 0.000 0.443 573 I N -0.445 120.132 120.570 0.012 0.000 2.252 573 I HA -0.179 3.994 4.170 0.006 0.000 0.245 573 I C 2.666 178.794 176.117 0.017 0.000 1.102 573 I CA 1.083 62.390 61.300 0.012 0.000 1.385 573 I CB -0.476 37.533 38.000 0.015 0.000 1.064 573 I HN 0.405 nan 8.210 nan 0.000 0.414 574 G N 0.823 109.635 108.800 0.019 0.000 2.402 574 G HA2 -0.172 3.792 3.960 0.006 0.000 0.216 574 G HA3 -0.172 3.792 3.960 0.006 0.000 0.216 574 G C 1.658 176.566 174.900 0.014 0.000 1.162 574 G CA 0.350 45.461 45.100 0.018 0.000 0.777 574 G HN 0.273 nan 8.290 nan 0.000 0.539 575 L N 0.889 122.120 121.223 0.012 0.000 2.362 575 L HA 0.082 4.426 4.340 0.006 0.000 0.219 575 L C 2.611 179.489 176.870 0.012 0.000 1.134 575 L CA 0.558 55.404 54.840 0.011 0.000 0.807 575 L CB -0.071 41.993 42.059 0.010 0.000 0.927 575 L HN 0.314 nan 8.230 nan 0.000 0.447 576 G N -1.366 107.443 108.800 0.014 0.000 3.314 576 G HA2 0.318 4.281 3.960 0.006 0.000 0.238 576 G HA3 0.318 4.281 3.960 0.006 0.000 0.238 576 G C 1.180 176.093 174.900 0.020 0.000 1.184 576 G CA 0.390 45.500 45.100 0.017 0.000 0.806 576 G HN 0.434 nan 8.290 nan 0.000 0.536 577 G N -1.372 107.439 108.800 0.018 0.000 2.157 577 G HA2 0.272 4.236 3.960 0.006 0.000 0.248 577 G HA3 0.272 4.236 3.960 0.006 0.000 0.248 577 G C 0.947 175.861 174.900 0.022 0.000 0.979 577 G CA 0.495 45.607 45.100 0.019 0.000 0.650 577 G HN 2.126 nan 8.290 nan 0.000 0.529 578 G N -1.316 107.498 108.800 0.024 0.000 2.756 578 G HA2 0.472 4.435 3.960 0.006 0.000 0.678 578 G HA3 0.472 4.435 3.960 0.006 0.000 0.678 578 G C 0.085 175.004 174.900 0.031 0.000 1.349 578 G CA 0.763 45.881 45.100 0.030 0.000 0.847 578 G HN 2.241 nan 8.290 nan 0.000 0.548 579 A N -0.207 122.636 122.820 0.038 0.000 2.320 579 A HA 0.945 5.269 4.320 0.006 0.000 0.334 579 A C 0.355 177.964 177.584 0.042 0.000 1.147 579 A CA 0.515 52.570 52.037 0.030 0.000 0.820 579 A CB 1.592 20.605 19.000 0.022 0.000 1.218 579 A HN 1.890 nan 8.150 nan 0.000 0.482 580 S N 0.312 116.033 115.700 0.036 0.000 2.513 580 S HA 0.797 5.270 4.470 0.006 0.000 0.299 580 S C -0.306 174.312 174.600 0.030 0.000 1.087 580 S CA -0.356 57.868 58.200 0.041 0.000 1.012 580 S CB 1.571 64.798 63.200 0.045 0.000 1.044 580 S HN 1.376 nan 8.310 nan 0.000 0.485 581 S N 2.281 117.998 115.700 0.028 0.000 2.564 581 S HA 0.793 5.267 4.470 0.006 0.000 0.274 581 S C -1.508 173.100 174.600 0.013 0.000 1.124 581 S CA -1.110 57.099 58.200 0.014 0.000 0.869 581 S CB 1.569 64.770 63.200 0.002 0.000 1.105 581 S HN 0.517 nan 8.310 nan 0.000 0.472 582 R N 1.040 121.543 120.500 0.005 0.000 2.673 582 R HA 0.523 4.866 4.340 0.006 0.000 0.281 582 R C -1.491 174.804 176.300 -0.008 0.000 0.991 582 R CA -0.745 55.356 56.100 0.002 0.000 0.896 582 R CB 1.992 32.294 30.300 0.004 0.000 1.201 582 R HN 0.633 nan 8.270 nan 0.000 0.457 583 V N 5.204 125.112 119.914 -0.009 0.000 2.408 583 V HA 0.151 4.275 4.120 0.006 0.000 0.267 583 V C 1.658 177.742 176.094 -0.016 0.000 1.047 583 V CA -0.043 62.248 62.300 -0.014 0.000 0.937 583 V CB 0.899 32.714 31.823 -0.013 0.000 0.999 583 V HN 0.630 nan 8.190 nan 0.000 0.472 584 L N 3.931 125.139 121.223 -0.025 0.000 2.209 584 L HA 0.425 4.768 4.340 0.006 0.000 0.207 584 L C 0.978 177.830 176.870 -0.031 0.000 1.094 584 L CA 0.959 55.781 54.840 -0.031 0.000 0.790 584 L CB -0.118 41.913 42.059 -0.045 0.000 0.932 584 L HN 0.737 nan 8.230 nan 0.000 0.447 585 A N -0.910 121.892 122.820 -0.029 0.000 2.609 585 A HA 0.628 4.952 4.320 0.006 0.000 0.291 585 A C -1.881 175.694 177.584 -0.015 0.000 1.096 585 A CA -0.388 51.634 52.037 -0.025 0.000 0.684 585 A CB 1.919 20.898 19.000 -0.036 0.000 1.282 585 A HN -0.029 nan 8.150 nan 0.000 0.412 586 D N -0.573 119.823 120.400 -0.006 0.000 2.591 586 D HA 0.548 5.191 4.640 0.006 0.000 0.222 586 D C -0.600 175.710 176.300 0.016 0.000 1.360 586 D CA 0.981 54.983 54.000 0.002 0.000 0.967 586 D CB 1.488 42.288 40.800 0.000 0.000 1.456 586 D HN 1.549 nan 8.370 nan 0.000 0.588 587 G N 2.566 111.379 108.800 0.022 0.000 1.843 587 G HA2 0.347 4.310 3.960 0.006 0.000 0.278 587 G HA3 0.347 4.310 3.960 0.006 0.000 0.278 587 G C -0.690 174.240 174.900 0.051 0.000 1.708 587 G CA -0.942 44.184 45.100 0.044 0.000 0.918 587 G HN 0.373 nan 8.290 nan 0.000 0.661 588 M N 2.551 122.192 119.600 0.068 0.000 2.250 588 M HA 0.619 5.103 4.480 0.006 0.000 0.325 588 M C 0.953 177.320 176.300 0.111 0.000 1.084 588 M CA 0.242 55.590 55.300 0.081 0.000 1.161 588 M CB 0.584 33.235 32.600 0.085 0.000 1.481 588 M HN 0.918 nan 8.290 nan 0.000 0.449 589 T N 1.700 116.320 114.554 0.110 0.000 2.907 589 T HA 0.907 5.261 4.350 0.006 0.000 0.290 589 T C -0.985 173.821 174.700 0.176 0.000 1.066 589 T CA -1.037 61.149 62.100 0.144 0.000 1.012 589 T CB 1.667 70.591 68.868 0.093 0.000 1.184 589 T HN 0.794 nan 8.240 nan 0.000 0.522 590 R N -0.673 119.975 120.500 0.247 0.000 2.536 590 R HA 0.625 4.969 4.340 0.006 0.000 0.269 590 R C -0.696 175.822 176.300 0.364 0.000 1.113 590 R CA -0.255 55.999 56.100 0.256 0.000 0.948 590 R CB 1.526 31.963 30.300 0.228 0.000 1.237 590 R HN 1.173 nan 8.270 nan 0.000 0.441 591 G N 4.835 113.830 108.800 0.325 0.000 4.782 591 G HA2 0.326 4.289 3.960 0.006 0.000 0.327 591 G HA3 0.326 4.289 3.960 0.006 0.000 0.327 591 G C -2.522 172.610 174.900 0.388 0.000 1.466 591 G CA -1.197 44.154 45.100 0.418 0.000 1.017 591 G HN 0.453 nan 8.290 nan 0.000 0.543 592 P HA 0.101 nan 4.420 nan 0.000 0.268 592 P C 0.040 177.429 177.300 0.148 0.000 1.208 592 P CA 0.003 63.240 63.100 0.228 0.000 0.777 592 P CB 2.180 34.010 31.700 0.218 0.000 0.875 593 V N 3.943 123.875 119.914 0.030 0.000 2.435 593 V HA 0.463 4.587 4.120 0.006 0.000 0.290 593 V C -0.147 175.823 176.094 -0.206 0.000 1.030 593 V CA -0.597 61.548 62.300 -0.260 0.000 0.881 593 V CB 1.407 33.058 31.823 -0.286 0.000 0.983 593 V HN 0.457 nan 8.190 nan 0.000 0.445 594 V N 4.977 124.724 119.914 -0.278 0.000 3.001 594 V HA 0.792 4.916 4.120 0.006 0.000 0.314 594 V C -0.694 175.267 176.094 -0.222 0.000 1.099 594 V CA -1.069 61.118 62.300 -0.188 0.000 0.989 594 V CB 2.206 33.954 31.823 -0.125 0.000 1.040 594 V HN 0.932 nan 8.190 nan 0.000 0.434 595 R N 2.292 122.696 120.500 -0.160 0.000 2.686 595 R HA 0.803 5.147 4.340 0.006 0.000 0.286 595 R C -1.673 174.562 176.300 -0.107 0.000 0.969 595 R CA -0.699 55.320 56.100 -0.135 0.000 0.898 595 R CB 2.114 32.354 30.300 -0.101 0.000 1.183 595 R HN 0.644 nan 8.270 nan 0.000 0.456 596 L N 2.297 123.462 121.223 -0.097 0.000 2.304 596 L HA 0.469 4.812 4.340 0.006 0.000 0.268 596 L C -1.651 175.194 176.870 -0.042 0.000 1.010 596 L CA -2.078 52.721 54.840 -0.068 0.000 0.813 596 L CB 1.518 43.523 42.059 -0.090 0.000 1.315 596 L HN 0.371 nan 8.230 nan 0.000 0.445 597 P HA -0.079 nan 4.420 nan 0.000 0.218 597 P C -0.263 177.030 177.300 -0.011 0.000 1.148 597 P CA 1.318 64.412 63.100 -0.009 0.000 0.822 597 P CB 0.256 31.959 31.700 0.005 0.000 0.784 598 R N -2.776 117.715 120.500 -0.015 0.000 2.808 598 R HA 0.534 4.878 4.340 0.006 0.000 0.272 598 R C 0.839 177.125 176.300 -0.023 0.000 0.995 598 R CA -0.412 55.680 56.100 -0.013 0.000 0.917 598 R CB 1.009 31.307 30.300 -0.002 0.000 1.217 598 R HN -0.164 nan 8.270 nan 0.000 0.471 599 A N 0.439 123.248 122.820 -0.018 0.000 1.972 599 A HA -0.135 4.189 4.320 0.006 0.000 0.219 599 A C 1.841 179.413 177.584 -0.020 0.000 1.169 599 A CA 1.607 53.632 52.037 -0.021 0.000 0.635 599 A CB -0.621 18.373 19.000 -0.010 0.000 0.810 599 A HN 0.740 nan 8.150 nan 0.000 0.446 600 C N -0.207 119.087 119.300 -0.009 0.000 2.422 600 C HA -0.078 4.386 4.460 0.006 0.000 0.279 600 C C 2.265 177.252 174.990 -0.005 0.000 1.305 600 C CA 0.962 59.979 59.018 -0.001 0.000 1.757 600 C CB -1.031 26.715 27.740 0.010 0.000 1.962 600 C HN 0.612 nan 8.230 nan 0.000 0.499 601 D N 1.197 121.587 120.400 -0.015 0.000 2.103 601 D HA -0.084 4.560 4.640 0.006 0.000 0.199 601 D C 2.324 178.556 176.300 -0.113 0.000 0.978 601 D CA 1.842 55.824 54.000 -0.032 0.000 0.829 601 D CB -0.757 40.035 40.800 -0.014 0.000 0.981 601 D HN 0.598 nan 8.370 nan 0.000 0.464 602 S N 1.323 116.957 115.700 -0.109 0.000 2.383 602 S HA -0.147 4.326 4.470 0.006 0.000 0.229 602 S C 2.213 176.737 174.600 -0.127 0.000 1.030 602 S CA 1.393 59.505 58.200 -0.145 0.000 1.002 602 S CB -0.466 62.667 63.200 -0.110 0.000 0.829 602 S HN 0.257 nan 8.310 nan 0.000 0.467 603 A N 1.661 124.438 122.820 -0.073 0.000 1.933 603 A HA -0.085 4.239 4.320 0.006 0.000 0.218 603 A C 2.201 179.768 177.584 -0.029 0.000 1.175 603 A CA 1.533 53.545 52.037 -0.042 0.000 0.628 603 A CB -0.819 18.172 19.000 -0.016 0.000 0.814 603 A HN 0.702 nan 8.150 nan 0.000 0.444 604 E N -0.107 120.075 120.200 -0.030 0.000 2.077 604 E HA -0.137 4.217 4.350 0.006 0.000 0.193 604 E C 1.848 178.442 176.600 -0.010 0.000 0.989 604 E CA 1.470 57.891 56.400 0.035 0.000 0.800 604 E CB -0.098 29.663 29.700 0.103 0.000 0.746 604 E HN 0.361 nan 8.360 nan 0.000 0.452 605 V N 1.514 121.245 119.914 -0.305 0.000 2.358 605 V HA -0.239 3.885 4.120 0.006 0.000 0.246 605 V C 2.521 178.589 176.094 -0.042 0.000 1.047 605 V CA 1.951 63.972 62.300 -0.464 0.000 1.035 605 V CB -0.556 30.842 31.823 -0.708 0.000 0.658 605 V HN 0.256 nan 8.190 nan 0.000 0.452 606 K N 0.395 120.762 120.400 -0.055 0.000 2.009 606 K HA -0.230 4.094 4.320 0.006 0.000 0.210 606 K C 2.253 178.876 176.600 0.037 0.000 1.049 606 K CA 1.788 58.067 56.287 -0.013 0.000 0.929 606 K CB -0.392 32.085 32.500 -0.039 0.000 0.714 606 K HN 0.419 nan 8.250 nan 0.000 0.440 607 A N 0.477 123.334 122.820 0.061 0.000 1.908 607 A HA -0.220 4.103 4.320 0.006 0.000 0.218 607 A C 1.932 179.597 177.584 0.134 0.000 1.181 607 A CA 1.680 53.766 52.037 0.081 0.000 0.627 607 A CB -1.099 17.958 19.000 0.095 0.000 0.818 607 A HN 0.742 nan 8.150 nan 0.000 0.445 608 W N 0.440 121.758 121.300 0.029 0.000 2.381 608 W HA -0.076 4.587 4.660 0.005 0.000 0.301 608 W C 1.640 178.174 176.519 0.025 0.000 1.205 608 W CA 1.674 59.058 57.345 0.065 0.000 1.285 608 W CB -0.236 29.345 29.460 0.200 0.000 1.133 608 W HN 0.233 nan 8.180 nan 0.000 0.521 609 L N 0.463 121.769 121.223 0.139 0.000 2.362 609 L HA -0.128 4.216 4.340 0.006 0.000 0.219 609 L C 1.879 178.687 176.870 -0.104 0.000 1.134 609 L CA 1.275 56.090 54.840 -0.042 0.000 0.807 609 L CB -0.583 41.532 42.059 0.093 0.000 0.927 609 L HN 0.041 nan 8.230 nan 0.000 0.447 610 E N -0.736 119.409 120.200 -0.092 0.000 2.474 610 E HA -0.014 4.339 4.350 0.006 0.000 0.194 610 E C 0.789 177.310 176.600 -0.132 0.000 1.041 610 E CA 0.171 56.505 56.400 -0.111 0.000 0.874 610 E CB 0.251 29.900 29.700 -0.084 0.000 0.914 610 E HN 0.459 nan 8.360 nan 0.000 0.498 611 T N -1.183 113.269 114.554 -0.170 0.000 2.868 611 T HA 0.070 4.423 4.350 0.006 0.000 0.292 611 T C 1.476 176.075 174.700 -0.167 0.000 1.028 611 T CA -0.154 61.844 62.100 -0.169 0.000 1.059 611 T CB 1.664 70.414 68.868 -0.198 0.000 0.991 611 T HN -0.018 nan 8.240 nan 0.000 0.531 612 S N 0.774 116.407 115.700 -0.113 0.000 2.402 612 S HA -0.158 4.316 4.470 0.006 0.000 0.229 612 S C 1.754 176.315 174.600 -0.064 0.000 1.021 612 S CA 0.785 58.950 58.200 -0.058 0.000 0.974 612 S CB -0.530 62.645 63.200 -0.042 0.000 0.800 612 S HN 0.896 nan 8.310 nan 0.000 0.484 613 E N 1.935 122.053 120.200 -0.136 0.000 2.112 613 E HA 0.008 4.362 4.350 0.006 0.000 0.190 613 E C 2.167 178.571 176.600 -0.326 0.000 0.979 613 E CA 1.121 57.432 56.400 -0.149 0.000 0.814 613 E CB -1.090 28.555 29.700 -0.091 0.000 0.762 613 E HN 0.560 nan 8.360 nan 0.000 0.460 614 G N 1.049 109.453 108.800 -0.660 0.000 2.404 614 G HA2 -0.260 3.703 3.960 0.006 0.000 0.215 614 G HA3 -0.260 3.703 3.960 0.006 0.000 0.215 614 G C 1.374 175.824 174.900 -0.749 0.000 1.174 614 G CA 0.649 44.919 45.100 -1.382 0.000 0.780 614 G HN 0.307 nan 8.290 nan 0.000 0.537 615 F N 2.497 122.148 119.950 -0.500 0.000 2.216 615 F HA 0.071 4.601 4.527 0.005 0.000 0.300 615 F C 2.680 178.389 175.800 -0.151 0.000 1.085 615 F CA 1.238 59.080 58.000 -0.264 0.000 1.326 615 F CB -0.064 38.816 39.000 -0.199 0.000 1.027 615 F HN 0.219 nan 8.300 nan 0.000 0.497 616 A N 0.057 122.785 122.820 -0.153 0.000 1.930 616 A HA -0.092 4.232 4.320 0.006 0.000 0.217 616 A C 2.281 179.779 177.584 -0.143 0.000 1.175 616 A CA 1.895 53.847 52.037 -0.141 0.000 0.627 616 A CB -1.522 17.468 19.000 -0.017 0.000 0.815 616 A HN 0.455 nan 8.150 nan 0.000 0.443 617 V N -2.250 117.598 119.914 -0.110 0.000 2.548 617 V HA -0.100 4.024 4.120 0.006 0.000 0.249 617 V C 2.015 178.138 176.094 0.048 0.000 1.055 617 V CA 1.404 63.720 62.300 0.028 0.000 1.065 617 V CB -0.753 31.170 31.823 0.167 0.000 0.681 617 V HN 0.381 nan 8.190 nan 0.000 0.462 618 I N 0.829 121.374 120.570 -0.043 0.000 2.439 618 I HA -0.098 4.075 4.170 0.006 0.000 0.251 618 I C 2.510 178.602 176.117 -0.043 0.000 1.139 618 I CA 1.958 63.283 61.300 0.042 0.000 1.438 618 I CB -1.079 36.957 38.000 0.060 0.000 1.085 618 I HN 0.466 nan 8.210 nan 0.000 0.427 619 K N 1.340 121.557 120.400 -0.305 0.000 2.025 619 K HA -0.210 4.113 4.320 0.006 0.000 0.207 619 K C 2.106 178.694 176.600 -0.020 0.000 1.049 619 K CA 1.447 57.567 56.287 -0.278 0.000 0.933 619 K CB -0.066 32.128 32.500 -0.509 0.000 0.714 619 K HN 0.189 nan 8.250 nan 0.000 0.438 620 E N -0.189 120.003 120.200 -0.013 0.000 2.085 620 E HA -0.227 4.127 4.350 0.006 0.000 0.194 620 E C 1.752 178.396 176.600 0.073 0.000 0.994 620 E CA 1.193 57.616 56.400 0.039 0.000 0.801 620 E CB -0.118 29.607 29.700 0.041 0.000 0.743 620 E HN 0.468 nan 8.360 nan 0.000 0.453 621 A N 0.457 123.337 122.820 0.101 0.000 1.873 621 A HA -0.150 4.174 4.320 0.006 0.000 0.215 621 A C 1.974 179.619 177.584 0.103 0.000 1.186 621 A CA 1.081 53.180 52.037 0.104 0.000 0.616 621 A CB -0.854 18.229 19.000 0.138 0.000 0.823 621 A HN 0.459 nan 8.150 nan 0.000 0.442 622 F N 1.276 121.227 119.950 0.003 0.000 2.095 622 F HA -0.215 4.316 4.527 0.006 0.000 0.298 622 F C 1.645 177.443 175.800 -0.002 0.000 1.104 622 F CA 2.251 60.246 58.000 -0.008 0.000 1.232 622 F CB -0.107 38.907 39.000 0.025 0.000 0.987 622 F HN 0.244 nan 8.300 nan 0.000 0.475 623 D N -0.469 120.072 120.400 0.236 0.000 2.264 623 D HA -0.132 4.512 4.640 0.006 0.000 0.208 623 D C 2.475 178.788 176.300 0.021 0.000 0.966 623 D CA 1.327 55.415 54.000 0.147 0.000 0.864 623 D CB -0.532 40.350 40.800 0.136 0.000 0.933 623 D HN 0.389 nan 8.370 nan 0.000 0.499 624 S N -0.230 115.470 115.700 0.001 0.000 2.447 624 S HA -0.156 4.318 4.470 0.006 0.000 0.233 624 S C 1.988 176.550 174.600 -0.063 0.000 1.006 624 S CA 1.538 59.724 58.200 -0.024 0.000 0.957 624 S CB -0.832 62.362 63.200 -0.010 0.000 0.773 624 S HN 0.357 nan 8.310 nan 0.000 0.507 625 T N -0.673 113.813 114.554 -0.113 0.000 2.951 625 T HA 0.183 4.537 4.350 0.006 0.000 0.268 625 T C 0.948 175.576 174.700 -0.119 0.000 1.073 625 T CA 0.660 62.678 62.100 -0.136 0.000 1.134 625 T CB -0.486 68.250 68.868 -0.220 0.000 0.884 625 T HN 0.765 nan 8.240 nan 0.000 0.479 626 S N 0.001 115.631 115.700 -0.116 0.000 2.636 626 S HA 0.404 4.878 4.470 0.006 0.000 0.268 626 S C 0.659 175.178 174.600 -0.135 0.000 1.159 626 S CA -0.841 57.293 58.200 -0.110 0.000 0.815 626 S CB 1.419 64.570 63.200 -0.082 0.000 1.130 626 S HN 0.316 nan 8.310 nan 0.000 0.471 627 R N 0.253 120.599 120.500 -0.258 0.000 2.083 627 R HA 0.049 4.393 4.340 0.006 0.000 0.237 627 R C 1.104 177.145 176.300 -0.432 0.000 1.137 627 R CA 1.960 57.786 56.100 -0.457 0.000 0.951 627 R CB -0.817 28.991 30.300 -0.821 0.000 0.851 627 R HN 0.596 nan 8.270 nan 0.000 0.434 628 F N 1.208 121.174 119.950 0.028 0.000 2.693 628 F HA 0.382 4.913 4.527 0.006 0.000 0.303 628 F C 0.798 176.653 175.800 0.092 0.000 1.097 628 F CA -0.584 57.446 58.000 0.051 0.000 1.330 628 F CB 0.427 39.454 39.000 0.044 0.000 1.067 628 F HN 0.020 nan 8.300 nan 0.000 0.565 629 A N 1.766 124.702 122.820 0.192 0.000 2.545 629 A HA 0.370 4.694 4.320 0.006 0.000 0.297 629 A C 0.263 178.040 177.584 0.322 0.000 1.340 629 A CA -0.139 52.053 52.037 0.259 0.000 1.016 629 A CB -0.284 18.729 19.000 0.022 0.000 1.122 629 A HN 0.123 nan 8.150 nan 0.000 0.537 630 R N 2.666 123.366 120.500 0.332 0.000 2.415 630 R HA 0.222 4.566 4.340 0.006 0.000 0.292 630 R C -1.104 175.296 176.300 0.166 0.000 1.295 630 R CA -0.863 55.374 56.100 0.227 0.000 1.137 630 R CB 0.819 31.221 30.300 0.170 0.000 1.135 630 R HN 0.650 nan 8.270 nan 0.000 0.560 631 L N 3.073 124.346 121.223 0.084 0.000 2.534 631 L HA 0.053 4.397 4.340 0.006 0.000 0.271 631 L C 0.422 177.362 176.870 0.116 0.000 1.178 631 L CA 0.826 55.591 54.840 -0.125 0.000 0.907 631 L CB 0.469 42.314 42.059 -0.357 0.000 1.164 631 L HN 0.466 nan 8.230 nan 0.000 0.482 632 Q N 3.723 123.589 119.800 0.110 0.000 2.173 632 Q HA 0.307 4.651 4.340 0.006 0.000 0.186 632 Q C -0.366 175.741 176.000 0.178 0.000 1.018 632 Q CA -0.909 54.982 55.803 0.147 0.000 1.064 632 Q CB 0.421 29.191 28.738 0.054 0.000 1.130 632 Q HN 0.596 nan 8.270 nan 0.000 0.553 633 K N 0.335 120.701 120.400 -0.058 0.000 2.586 633 K HA -0.039 4.285 4.320 0.006 0.000 0.280 633 K C -0.811 175.758 176.600 -0.051 0.000 0.972 633 K CA 0.329 56.475 56.287 -0.235 0.000 1.040 633 K CB -0.012 32.367 32.500 -0.202 0.000 0.870 633 K HN 0.334 nan 8.250 nan 0.000 0.497 634 L N 2.193 123.377 121.223 -0.065 0.000 2.399 634 L HA 0.222 4.566 4.340 0.006 0.000 0.266 634 L C 0.414 177.270 176.870 -0.024 0.000 1.114 634 L CA -0.665 54.152 54.840 -0.038 0.000 0.804 634 L CB 0.901 42.932 42.059 -0.046 0.000 1.146 634 L HN 0.671 nan 8.230 nan 0.000 0.451 635 H N 1.486 120.529 119.070 -0.044 0.000 2.609 635 H HA 0.423 4.982 4.556 0.005 0.000 0.344 635 H C -1.253 174.158 175.328 0.138 0.000 1.040 635 H CA -0.405 55.668 56.048 0.042 0.000 1.216 635 H CB 1.791 31.587 29.762 0.057 0.000 1.529 635 H HN 0.704 nan 8.280 nan 0.000 0.519 636 T N 1.376 115.922 114.554 -0.013 0.000 2.876 636 T HA 0.504 4.858 4.350 0.006 0.000 0.289 636 T C -0.506 174.217 174.700 0.038 0.000 1.014 636 T CA -1.034 61.088 62.100 0.037 0.000 0.986 636 T CB 2.036 70.867 68.868 -0.062 0.000 1.021 636 T HN 0.405 nan 8.240 nan 0.000 0.458 637 S N 1.803 117.473 115.700 -0.050 0.000 2.538 637 S HA 0.693 5.166 4.470 0.006 0.000 0.288 637 S C -0.871 173.731 174.600 0.004 0.000 1.108 637 S CA -0.911 57.281 58.200 -0.012 0.000 0.971 637 S CB 0.653 63.868 63.200 0.025 0.000 1.041 637 S HN 0.737 nan 8.310 nan 0.000 0.483 638 I N 3.195 123.780 120.570 0.024 0.000 2.428 638 I HA 0.612 4.786 4.170 0.006 0.000 0.296 638 I C 0.158 176.320 176.117 0.076 0.000 0.985 638 I CA -0.551 60.769 61.300 0.035 0.000 1.260 638 I CB 1.764 39.761 38.000 -0.004 0.000 1.389 638 I HN 0.794 nan 8.210 nan 0.000 0.484 639 A N 5.002 127.889 122.820 0.112 0.000 2.893 639 A HA 0.665 4.988 4.320 0.006 0.000 0.333 639 A C 0.417 178.035 177.584 0.058 0.000 1.152 639 A CA 0.120 52.221 52.037 0.107 0.000 0.782 639 A CB 0.190 19.312 19.000 0.203 0.000 1.108 639 A HN 1.073 nan 8.150 nan 0.000 0.469 640 G N 2.871 111.688 108.800 0.027 0.000 2.565 640 G HA2 -0.398 3.566 3.960 0.006 0.000 0.295 640 G HA3 -0.398 3.566 3.960 0.006 0.000 0.295 640 G C 1.178 176.071 174.900 -0.012 0.000 1.165 640 G CA 0.939 46.045 45.100 0.009 0.000 0.977 640 G HN 1.527 nan 8.290 nan 0.000 0.546 641 R N 1.519 122.007 120.500 -0.021 0.000 2.297 641 R HA 0.183 4.526 4.340 0.006 0.000 0.197 641 R C 0.725 176.976 176.300 -0.082 0.000 0.943 641 R CA 0.674 56.746 56.100 -0.046 0.000 1.038 641 R CB -0.405 29.873 30.300 -0.037 0.000 0.957 641 R HN 0.590 nan 8.270 nan 0.000 0.484 642 N N 1.206 119.856 118.700 -0.083 0.000 2.508 642 N HA 0.156 4.900 4.740 0.006 0.000 0.264 642 N C -1.296 174.084 175.510 -0.217 0.000 1.216 642 N CA -0.368 52.569 53.050 -0.189 0.000 0.943 642 N CB 1.022 39.406 38.487 -0.173 0.000 1.113 642 N HN 0.004 nan 8.380 nan 0.000 0.447 643 L N 3.043 124.052 121.223 -0.357 0.000 2.404 643 L HA 0.385 4.728 4.340 0.006 0.000 0.272 643 L C -1.745 174.854 176.870 -0.452 0.000 0.980 643 L CA -0.620 54.048 54.840 -0.287 0.000 0.836 643 L CB 0.773 42.715 42.059 -0.195 0.000 1.238 643 L HN 0.412 nan 8.230 nan 0.000 0.408 644 Y N 5.693 125.831 120.300 -0.271 0.000 2.326 644 Y HA 0.622 5.175 4.550 0.006 0.000 0.337 644 Y C 0.019 175.729 175.900 -0.315 0.000 1.023 644 Y CA -0.383 57.482 58.100 -0.391 0.000 1.143 644 Y CB 1.187 39.114 38.460 -0.888 0.000 1.183 644 Y HN 0.390 nan 8.280 nan 0.000 0.485 645 I N 4.167 124.766 120.570 0.048 0.000 2.418 645 I HA 0.420 4.594 4.170 0.006 0.000 0.287 645 I C -0.385 175.838 176.117 0.177 0.000 1.008 645 I CA -0.862 60.457 61.300 0.032 0.000 1.104 645 I CB 1.866 39.831 38.000 -0.059 0.000 1.264 645 I HN 0.470 nan 8.210 nan 0.000 0.438 646 R N 6.070 126.676 120.500 0.176 0.000 2.239 646 R HA 0.478 4.822 4.340 0.006 0.000 0.332 646 R C -1.434 174.860 176.300 -0.010 0.000 0.988 646 R CA -0.544 55.695 56.100 0.232 0.000 0.859 646 R CB 0.636 31.087 30.300 0.251 0.000 1.148 646 R HN 0.353 nan 8.270 nan 0.000 0.482 647 F N 2.416 122.445 119.950 0.132 0.000 2.410 647 F HA 0.251 4.781 4.527 0.006 0.000 0.348 647 F C 0.582 176.385 175.800 0.005 0.000 1.106 647 F CA -0.113 57.899 58.000 0.019 0.000 1.163 647 F CB 1.419 40.436 39.000 0.028 0.000 1.129 647 F HN 0.355 nan 8.300 nan 0.000 0.516 648 Q N 2.489 122.336 119.800 0.079 0.000 2.321 648 Q HA 0.606 4.950 4.340 0.006 0.000 0.270 648 Q C -1.206 174.806 176.000 0.019 0.000 1.032 648 Q CA -0.469 55.373 55.803 0.065 0.000 0.784 648 Q CB 1.936 30.700 28.738 0.043 0.000 1.264 648 Q HN 0.717 nan 8.270 nan 0.000 0.448 649 S N 2.695 118.452 115.700 0.094 0.000 2.556 649 S HA 0.574 5.048 4.470 0.006 0.000 0.271 649 S C -1.063 173.626 174.600 0.148 0.000 1.135 649 S CA -0.721 57.560 58.200 0.135 0.000 0.858 649 S CB 1.309 64.687 63.200 0.295 0.000 1.114 649 S HN 0.730 nan 8.310 nan 0.000 0.468 650 R N 0.836 121.417 120.500 0.135 0.000 2.726 650 R HA 0.442 4.786 4.340 0.006 0.000 0.272 650 R C 0.244 176.627 176.300 0.139 0.000 1.097 650 R CA 0.377 56.538 56.100 0.103 0.000 1.198 650 R CB 0.543 30.891 30.300 0.080 0.000 1.114 650 R HN 0.754 nan 8.270 nan 0.000 0.550 651 S N -1.073 114.659 115.700 0.052 0.000 2.924 651 S HA 0.252 4.726 4.470 0.006 0.000 0.244 651 S C 0.589 175.042 174.600 -0.245 0.000 0.842 651 S CA -0.236 57.995 58.200 0.052 0.000 1.086 651 S CB 0.531 63.767 63.200 0.059 0.000 1.295 651 S HN 1.105 nan 8.310 nan 0.000 0.500 652 G N 2.890 111.326 108.800 -0.606 0.000 2.574 652 G HA2 -0.312 3.652 3.960 0.006 0.000 0.286 652 G HA3 -0.312 3.652 3.960 0.006 0.000 0.286 652 G C 0.080 174.652 174.900 -0.546 0.000 1.212 652 G CA 0.718 45.061 45.100 -1.261 0.000 0.979 652 G HN 0.459 nan 8.290 nan 0.000 0.557 653 D N 1.769 121.892 120.400 -0.462 0.000 2.349 653 D HA 0.396 5.039 4.640 0.006 0.000 0.214 653 D C 1.425 177.628 176.300 -0.161 0.000 1.063 653 D CA 0.800 54.661 54.000 -0.232 0.000 0.847 653 D CB 0.184 40.882 40.800 -0.171 0.000 0.933 653 D HN 0.760 nan 8.370 nan 0.000 0.513 654 A N 1.234 123.959 122.820 -0.159 0.000 2.371 654 A HA 0.136 4.459 4.320 0.006 0.000 0.257 654 A C 1.411 178.956 177.584 -0.064 0.000 1.089 654 A CA -0.338 51.650 52.037 -0.082 0.000 0.794 654 A CB 0.864 19.844 19.000 -0.035 0.000 1.029 654 A HN 0.017 nan 8.150 nan 0.000 0.488 655 M N 1.721 121.291 119.600 -0.050 0.000 2.108 655 M HA -0.088 4.396 4.480 0.006 0.000 0.261 655 M C 1.284 177.585 176.300 0.001 0.000 1.066 655 M CA 2.704 57.984 55.300 -0.034 0.000 1.107 655 M CB -0.733 31.844 32.600 -0.038 0.000 1.356 655 M HN 1.715 nan 8.290 nan 0.000 0.406 656 G N 0.060 108.869 108.800 0.013 0.000 2.138 656 G HA2 -0.230 3.734 3.960 0.006 0.000 0.193 656 G HA3 -0.230 3.734 3.960 0.006 0.000 0.193 656 G C 0.679 175.614 174.900 0.059 0.000 0.998 656 G CA 0.594 45.720 45.100 0.044 0.000 0.668 656 G HN 0.486 nan 8.290 nan 0.000 0.516 657 M N 0.268 119.896 119.600 0.046 0.000 2.077 657 M HA -0.046 4.437 4.480 0.006 0.000 0.261 657 M C 2.339 178.665 176.300 0.043 0.000 1.070 657 M CA 2.060 57.391 55.300 0.052 0.000 1.125 657 M CB -0.486 32.139 32.600 0.043 0.000 1.339 657 M HN 0.304 nan 8.290 nan 0.000 0.409 658 N N 0.403 119.120 118.700 0.029 0.000 2.120 658 N HA -0.183 4.561 4.740 0.006 0.000 0.188 658 N C 1.820 177.329 175.510 -0.001 0.000 1.024 658 N CA 1.460 54.518 53.050 0.014 0.000 0.852 658 N CB -0.462 38.032 38.487 0.012 0.000 1.003 658 N HN 0.474 nan 8.380 nan 0.000 0.424 659 M N 0.478 120.086 119.600 0.013 0.000 2.086 659 M HA -0.113 4.370 4.480 0.006 0.000 0.261 659 M C 1.631 177.901 176.300 -0.051 0.000 1.067 659 M CA 1.380 56.677 55.300 -0.005 0.000 1.116 659 M CB -0.091 32.544 32.600 0.057 0.000 1.348 659 M HN -0.029 nan 8.290 nan 0.000 0.407 660 I N -0.160 120.434 120.570 0.039 0.000 2.546 660 I HA -0.181 3.993 4.170 0.006 0.000 0.255 660 I C 2.374 178.509 176.117 0.030 0.000 1.163 660 I CA 0.845 62.218 61.300 0.121 0.000 1.457 660 I CB -0.285 37.869 38.000 0.256 0.000 1.092 660 I HN 0.205 nan 8.210 nan 0.000 0.434 661 S N 0.048 115.749 115.700 0.001 0.000 2.368 661 S HA -0.209 4.265 4.470 0.006 0.000 0.224 661 S C 2.073 176.615 174.600 -0.096 0.000 1.029 661 S CA 1.268 59.454 58.200 -0.024 0.000 0.988 661 S CB -0.163 63.036 63.200 -0.002 0.000 0.838 661 S HN 0.368 nan 8.310 nan 0.000 0.462 662 K N 0.660 120.983 120.400 -0.128 0.000 2.097 662 K HA -0.049 4.275 4.320 0.006 0.000 0.205 662 K C 2.187 178.617 176.600 -0.282 0.000 1.050 662 K CA 1.131 57.322 56.287 -0.161 0.000 0.938 662 K CB -0.472 31.947 32.500 -0.135 0.000 0.718 662 K HN 0.369 nan 8.250 nan 0.000 0.442 663 G N -0.236 108.260 108.800 -0.507 0.000 2.422 663 G HA2 -0.203 3.761 3.960 0.006 0.000 0.218 663 G HA3 -0.203 3.761 3.960 0.006 0.000 0.218 663 G C 1.393 175.941 174.900 -0.586 0.000 1.146 663 G CA 1.245 45.731 45.100 -1.022 0.000 0.769 663 G HN 0.297 nan 8.290 nan 0.000 0.547 664 T N 0.693 115.045 114.554 -0.337 0.000 2.777 664 T HA -0.037 4.316 4.350 0.006 0.000 0.266 664 T C 2.185 176.717 174.700 -0.280 0.000 1.040 664 T CA 1.394 63.246 62.100 -0.415 0.000 1.141 664 T CB -0.125 68.549 68.868 -0.323 0.000 0.868 664 T HN 0.436 nan 8.240 nan 0.000 0.444 665 E N 0.672 120.773 120.200 -0.164 0.000 2.077 665 E HA -0.143 4.210 4.350 0.006 0.000 0.193 665 E C 2.225 178.795 176.600 -0.051 0.000 0.989 665 E CA 1.034 57.385 56.400 -0.082 0.000 0.800 665 E CB -0.064 29.600 29.700 -0.060 0.000 0.746 665 E HN 0.291 nan 8.360 nan 0.000 0.452 666 K N 0.527 120.882 120.400 -0.076 0.000 2.155 666 K HA -0.043 4.280 4.320 0.006 0.000 0.203 666 K C 1.844 178.463 176.600 0.032 0.000 1.052 666 K CA 0.975 57.245 56.287 -0.027 0.000 0.948 666 K CB 0.026 32.490 32.500 -0.060 0.000 0.728 666 K HN 0.082 nan 8.250 nan 0.000 0.448 667 A N 0.587 123.422 122.820 0.024 0.000 1.897 667 A HA -0.044 4.280 4.320 0.006 0.000 0.215 667 A C 2.020 179.717 177.584 0.187 0.000 1.181 667 A CA 1.038 53.161 52.037 0.142 0.000 0.620 667 A CB -0.529 18.576 19.000 0.176 0.000 0.821 667 A HN 0.285 nan 8.150 nan 0.000 0.443 668 L N -0.388 120.897 121.223 0.104 0.000 2.141 668 L HA -0.135 4.208 4.340 0.006 0.000 0.209 668 L C 2.910 179.879 176.870 0.165 0.000 1.094 668 L CA 1.406 56.339 54.840 0.154 0.000 0.763 668 L CB -0.313 41.794 42.059 0.081 0.000 0.908 668 L HN 0.540 nan 8.230 nan 0.000 0.437 669 S N 0.117 115.899 115.700 0.136 0.000 2.383 669 S HA -0.220 4.254 4.470 0.006 0.000 0.227 669 S C 2.050 176.761 174.600 0.185 0.000 1.026 669 S CA 1.510 59.806 58.200 0.159 0.000 0.981 669 S CB 0.001 63.259 63.200 0.096 0.000 0.818 669 S HN 0.215 nan 8.310 nan 0.000 0.472 670 K N 0.778 121.293 120.400 0.192 0.000 2.155 670 K HA 0.126 4.450 4.320 0.006 0.000 0.203 670 K C 1.871 178.677 176.600 0.343 0.000 1.052 670 K CA 0.947 57.379 56.287 0.242 0.000 0.948 670 K CB -0.722 31.932 32.500 0.256 0.000 0.728 670 K HN 0.391 nan 8.250 nan 0.000 0.448 671 L N 0.361 121.783 121.223 0.333 0.000 2.141 671 L HA -0.066 4.277 4.340 0.006 0.000 0.209 671 L C 2.082 179.156 176.870 0.340 0.000 1.094 671 L CA 1.846 56.889 54.840 0.339 0.000 0.763 671 L CB -0.634 41.611 42.059 0.309 0.000 0.908 671 L HN 0.461 nan 8.230 nan 0.000 0.437 672 H N -0.909 118.258 119.070 0.162 0.000 2.421 672 H HA -0.143 4.417 4.556 0.008 0.000 0.298 672 H C 1.902 177.266 175.328 0.060 0.000 1.087 672 H CA 1.367 57.480 56.048 0.109 0.000 1.330 672 H CB 0.428 30.232 29.762 0.070 0.000 1.388 672 H HN 0.504 nan 8.280 nan 0.000 0.526 673 E N -0.132 120.136 120.200 0.114 0.000 2.077 673 E HA -0.200 4.154 4.350 0.006 0.000 0.193 673 E C 1.700 178.185 176.600 -0.191 0.000 0.989 673 E CA 1.141 57.493 56.400 -0.080 0.000 0.800 673 E CB -0.082 29.558 29.700 -0.100 0.000 0.746 673 E HN 0.605 nan 8.360 nan 0.000 0.452 674 Y N -0.869 119.301 120.300 -0.217 0.000 2.352 674 Y HA -0.070 4.484 4.550 0.006 0.000 0.292 674 Y C 0.548 175.910 175.900 -0.896 0.000 1.136 674 Y CA 0.742 58.478 58.100 -0.605 0.000 1.227 674 Y CB 0.321 38.218 38.460 -0.938 0.000 0.991 674 Y HN -0.079 nan 8.280 nan 0.000 0.545 675 F N 0.073 120.009 119.950 -0.023 0.000 2.769 675 F HA 0.321 4.853 4.527 0.009 0.000 0.358 675 F C -1.956 173.899 175.800 0.092 0.000 1.285 675 F CA -2.305 55.684 58.000 -0.018 0.000 1.199 675 F CB 1.103 40.066 39.000 -0.061 0.000 1.558 675 F HN -0.189 nan 8.300 nan 0.000 0.583 676 P HA -0.146 nan 4.420 nan 0.000 0.222 676 P C 0.737 178.184 177.300 0.245 0.000 1.147 676 P CA 1.374 64.591 63.100 0.194 0.000 0.790 676 P CB 0.338 32.042 31.700 0.006 0.000 0.780 677 E N -1.114 119.187 120.200 0.169 0.000 2.482 677 E HA 0.042 4.396 4.350 0.006 0.000 0.196 677 E C 1.106 177.748 176.600 0.070 0.000 1.047 677 E CA -0.201 56.266 56.400 0.112 0.000 0.869 677 E CB -0.244 29.504 29.700 0.081 0.000 0.836 677 E HN 0.272 nan 8.360 nan 0.000 0.520 678 M N 1.986 121.631 119.600 0.075 0.000 2.239 678 M HA -0.043 4.441 4.480 0.006 0.000 0.348 678 M C -0.208 175.977 176.300 -0.191 0.000 1.239 678 M CA 0.488 55.755 55.300 -0.055 0.000 1.114 678 M CB 0.585 33.159 32.600 -0.044 0.000 1.641 678 M HN -0.086 nan 8.290 nan 0.000 0.453 679 Q N 5.566 125.274 119.800 -0.154 0.000 2.307 679 Q HA 0.406 4.750 4.340 0.006 0.000 0.262 679 Q C -1.444 174.463 176.000 -0.155 0.000 0.961 679 Q CA -0.570 55.139 55.803 -0.157 0.000 0.882 679 Q CB 1.040 29.726 28.738 -0.087 0.000 1.264 679 Q HN 0.797 nan 8.270 nan 0.000 0.446 680 I N 5.872 126.344 120.570 -0.163 0.000 2.329 680 I HA -0.040 4.134 4.170 0.006 0.000 0.295 680 I C 0.848 176.927 176.117 -0.063 0.000 1.109 680 I CA -0.205 61.036 61.300 -0.098 0.000 1.297 680 I CB 0.629 38.583 38.000 -0.076 0.000 1.433 680 I HN 0.750 nan 8.210 nan 0.000 0.509 681 L N 7.085 128.271 121.223 -0.061 0.000 2.131 681 L HA 0.275 4.618 4.340 0.006 0.000 0.206 681 L C 0.802 177.665 176.870 -0.011 0.000 1.087 681 L CA 1.173 55.989 54.840 -0.040 0.000 0.767 681 L CB -0.021 42.006 42.059 -0.053 0.000 0.917 681 L HN 0.685 nan 8.230 nan 0.000 0.441 682 A N -2.472 120.348 122.820 -0.000 0.000 2.565 682 A HA 0.392 4.716 4.320 0.006 0.000 0.298 682 A C 0.248 177.862 177.584 0.049 0.000 1.062 682 A CA 0.117 52.172 52.037 0.028 0.000 0.723 682 A CB 0.326 19.354 19.000 0.045 0.000 1.282 682 A HN -0.126 nan 8.150 nan 0.000 0.400 683 V N 1.487 121.431 119.914 0.050 0.000 2.720 683 V HA 0.030 4.153 4.120 0.006 0.000 0.256 683 V C 0.985 177.141 176.094 0.103 0.000 1.082 683 V CA 2.678 65.015 62.300 0.062 0.000 1.101 683 V CB 0.149 31.995 31.823 0.037 0.000 0.693 683 V HN 1.261 nan 8.190 nan 0.000 0.479 684 S N -0.451 115.312 115.700 0.105 0.000 2.669 684 S HA 0.596 5.070 4.470 0.006 0.000 0.315 684 S C 0.600 175.293 174.600 0.155 0.000 1.106 684 S CA -0.038 58.246 58.200 0.140 0.000 1.107 684 S CB 1.136 64.406 63.200 0.116 0.000 0.990 684 S HN 0.486 nan 8.310 nan 0.000 0.471 685 G N 3.113 112.046 108.800 0.221 0.000 3.383 685 G HA2 0.174 4.137 3.960 0.006 0.000 0.251 685 G HA3 0.174 4.137 3.960 0.006 0.000 0.251 685 G C 0.504 175.585 174.900 0.302 0.000 1.203 685 G CA -0.498 44.776 45.100 0.290 0.000 0.852 685 G HN 0.827 nan 8.290 nan 0.000 0.531 686 N N -1.776 117.054 118.700 0.217 0.000 2.850 686 N HA -0.225 4.519 4.740 0.006 0.000 0.249 686 N C 0.315 175.931 175.510 0.177 0.000 1.060 686 N CA 0.770 53.914 53.050 0.156 0.000 0.825 686 N CB -1.619 36.931 38.487 0.106 0.000 1.132 686 N HN 0.533 nan 8.380 nan 0.000 0.564 687 Y N -0.180 120.177 120.300 0.095 0.000 2.468 687 Y HA 0.236 4.788 4.550 0.003 0.000 0.268 687 Y C 1.693 177.636 175.900 0.072 0.000 1.177 687 Y CA 0.003 58.141 58.100 0.062 0.000 1.265 687 Y CB -0.010 38.540 38.460 0.150 0.000 1.103 687 Y HN 0.357 nan 8.280 nan 0.000 0.522 688 C N -1.060 118.290 119.300 0.083 0.000 2.508 688 C HA 0.008 4.472 4.460 0.006 0.000 0.280 688 C C 1.153 176.114 174.990 -0.049 0.000 1.262 688 C CA 0.781 59.827 59.018 0.047 0.000 1.706 688 C CB -1.096 26.702 27.740 0.097 0.000 2.078 688 C HN 0.314 nan 8.230 nan 0.000 0.480 689 T N 1.163 115.690 114.554 -0.046 0.000 2.795 689 T HA 0.368 4.722 4.350 0.006 0.000 0.282 689 T C -0.990 173.725 174.700 0.024 0.000 0.980 689 T CA 0.134 62.234 62.100 -0.000 0.000 1.012 689 T CB 1.289 70.145 68.868 -0.020 0.000 0.936 689 T HN 0.296 nan 8.240 nan 0.000 0.457 690 D N 2.099 122.526 120.400 0.045 0.000 2.280 690 D HA 0.299 4.943 4.640 0.006 0.000 0.236 690 D C 0.192 176.517 176.300 0.041 0.000 1.082 690 D CA -0.431 53.598 54.000 0.049 0.000 0.834 690 D CB 0.428 41.264 40.800 0.061 0.000 1.100 690 D HN 0.509 nan 8.370 nan 0.000 0.486 691 K N 0.740 121.162 120.400 0.037 0.000 3.274 691 K HA -0.237 4.087 4.320 0.006 0.000 0.300 691 K C -0.520 176.091 176.600 0.018 0.000 1.230 691 K CA 0.854 57.160 56.287 0.030 0.000 0.884 691 K CB -0.892 31.629 32.500 0.036 0.000 1.242 691 K HN 0.323 nan 8.250 nan 0.000 0.467 692 K N 0.160 120.568 120.400 0.014 0.000 2.385 692 K HA 0.380 4.704 4.320 0.006 0.000 0.248 692 K C -2.702 173.894 176.600 -0.008 0.000 0.955 692 K CA -2.138 54.151 56.287 0.002 0.000 0.816 692 K CB 1.216 33.720 32.500 0.007 0.000 1.250 692 K HN -0.230 nan 8.250 nan 0.000 0.434 693 P HA 0.210 nan 4.420 nan 0.000 0.267 693 P C -1.379 175.902 177.300 -0.032 0.000 1.209 693 P CA -0.286 62.792 63.100 -0.037 0.000 0.763 693 P CB 0.918 32.583 31.700 -0.059 0.000 0.816 694 A N 2.704 125.509 122.820 -0.025 0.000 2.488 694 A HA 0.573 4.897 4.320 0.006 0.000 0.295 694 A C 0.942 178.528 177.584 0.003 0.000 1.045 694 A CA -0.184 51.839 52.037 -0.024 0.000 0.703 694 A CB 1.340 20.317 19.000 -0.038 0.000 1.271 694 A HN 0.390 nan 8.150 nan 0.000 0.400 695 A N 1.805 124.628 122.820 0.006 0.000 2.019 695 A HA -0.054 4.270 4.320 0.006 0.000 0.219 695 A C 1.726 179.353 177.584 0.072 0.000 1.164 695 A CA 1.770 53.851 52.037 0.073 0.000 0.644 695 A CB -0.540 18.494 19.000 0.057 0.000 0.805 695 A HN 1.133 nan 8.150 nan 0.000 0.449 696 I N -0.269 120.276 120.570 -0.043 0.000 2.315 696 I HA -0.242 3.932 4.170 0.006 0.000 0.248 696 I C 1.715 177.766 176.117 -0.109 0.000 1.117 696 I CA 1.382 62.590 61.300 -0.153 0.000 1.404 696 I CB -0.139 37.652 38.000 -0.349 0.000 1.071 696 I HN 0.280 nan 8.210 nan 0.000 0.419 697 N N 0.306 118.987 118.700 -0.033 0.000 2.270 697 N HA -0.226 4.518 4.740 0.006 0.000 0.181 697 N C 1.448 177.015 175.510 0.096 0.000 1.016 697 N CA 1.198 54.254 53.050 0.011 0.000 0.870 697 N CB -0.495 38.014 38.487 0.037 0.000 0.979 697 N HN 0.613 nan 8.380 nan 0.000 0.431 698 W N 1.350 122.616 121.300 -0.056 0.000 2.409 698 W HA 0.018 4.682 4.660 0.006 0.000 0.299 698 W C 1.359 177.858 176.519 -0.032 0.000 1.203 698 W CA 0.677 58.007 57.345 -0.026 0.000 1.298 698 W CB -0.029 29.430 29.460 -0.001 0.000 1.127 698 W HN -0.035 nan 8.180 nan 0.000 0.528 699 I N 0.255 120.814 120.570 -0.019 0.000 2.585 699 I HA -0.151 4.023 4.170 0.006 0.000 0.254 699 I C 2.165 178.188 176.117 -0.156 0.000 1.129 699 I CA 0.963 62.183 61.300 -0.132 0.000 1.455 699 I CB -0.375 37.613 38.000 -0.020 0.000 1.111 699 I HN -0.216 nan 8.210 nan 0.000 0.433 700 E N 0.835 120.953 120.200 -0.137 0.000 2.452 700 E HA 0.196 4.550 4.350 0.006 0.000 0.197 700 E C 0.834 177.366 176.600 -0.114 0.000 1.022 700 E CA 0.464 56.780 56.400 -0.139 0.000 0.890 700 E CB 0.513 30.091 29.700 -0.204 0.000 0.918 700 E HN 0.397 nan 8.360 nan 0.000 0.496 701 G N 1.885 110.622 108.800 -0.106 0.000 2.787 701 G HA2 -0.264 3.700 3.960 0.006 0.000 0.685 701 G HA3 -0.264 3.700 3.960 0.006 0.000 0.685 701 G C -0.408 174.465 174.900 -0.045 0.000 1.437 701 G CA 0.004 45.059 45.100 -0.074 0.000 0.872 701 G HN 0.224 nan 8.290 nan 0.000 0.566 702 R N 0.384 120.875 120.500 -0.015 0.000 2.536 702 R HA 0.584 4.928 4.340 0.006 0.000 0.269 702 R C 1.011 177.323 176.300 0.020 0.000 1.113 702 R CA 0.780 56.883 56.100 0.004 0.000 0.948 702 R CB 0.979 31.286 30.300 0.011 0.000 1.237 702 R HN 2.800 nan 8.270 nan 0.000 0.441 703 G N 3.461 112.277 108.800 0.026 0.000 2.591 703 G HA2 -0.298 3.666 3.960 0.006 0.000 0.298 703 G HA3 -0.298 3.666 3.960 0.006 0.000 0.298 703 G C -1.090 173.817 174.900 0.013 0.000 1.195 703 G CA 0.177 45.293 45.100 0.026 0.000 0.989 703 G HN 0.511 nan 8.290 nan 0.000 0.551 704 K N 1.321 121.728 120.400 0.013 0.000 2.227 704 K HA 0.550 4.874 4.320 0.006 0.000 0.280 704 K C -0.487 176.111 176.600 -0.004 0.000 1.041 704 K CA -0.238 56.049 56.287 0.001 0.000 0.905 704 K CB 1.616 34.115 32.500 -0.001 0.000 1.068 704 K HN 0.398 nan 8.250 nan 0.000 0.470 705 S N 1.828 117.516 115.700 -0.020 0.000 2.457 705 S HA 0.440 4.914 4.470 0.006 0.000 0.289 705 S C -0.073 174.507 174.600 -0.033 0.000 1.163 705 S CA -0.777 57.401 58.200 -0.037 0.000 1.078 705 S CB 1.030 64.192 63.200 -0.063 0.000 0.987 705 S HN 0.299 nan 8.310 nan 0.000 0.482 706 V N 3.251 123.146 119.914 -0.031 0.000 2.925 706 V HA 0.657 4.781 4.120 0.006 0.000 0.311 706 V C -0.553 175.526 176.094 -0.025 0.000 1.104 706 V CA -0.759 61.527 62.300 -0.023 0.000 0.954 706 V CB 2.119 33.933 31.823 -0.016 0.000 1.022 706 V HN 0.603 nan 8.190 nan 0.000 0.427 707 V N 3.178 123.081 119.914 -0.018 0.000 2.735 707 V HA 0.793 4.916 4.120 0.006 0.000 0.310 707 V C -0.941 175.150 176.094 -0.005 0.000 1.061 707 V CA -0.194 62.099 62.300 -0.011 0.000 0.913 707 V CB 1.869 33.688 31.823 -0.007 0.000 1.005 707 V HN 1.128 nan 8.190 nan 0.000 0.428 708 C N 5.615 124.910 119.300 -0.008 0.000 2.898 708 C HA 0.934 5.398 4.460 0.006 0.000 0.304 708 C C -0.915 174.053 174.990 -0.036 0.000 1.237 708 C CA -0.065 58.944 59.018 -0.013 0.000 1.529 708 C CB 1.539 29.267 27.740 -0.020 0.000 2.021 708 C HN 1.110 nan 8.230 nan 0.000 0.474 709 E N 2.788 122.964 120.200 -0.040 0.000 2.430 709 E HA 0.809 5.162 4.350 0.006 0.000 0.279 709 E C -1.412 175.138 176.600 -0.084 0.000 1.003 709 E CA -0.765 55.567 56.400 -0.114 0.000 0.801 709 E CB 1.850 31.544 29.700 -0.010 0.000 1.313 709 E HN 1.143 nan 8.360 nan 0.000 0.459 710 A N 0.801 123.525 122.820 -0.160 0.000 2.608 710 A HA 0.561 4.885 4.320 0.006 0.000 0.292 710 A C -1.600 175.953 177.584 -0.052 0.000 1.066 710 A CA -0.707 51.295 52.037 -0.059 0.000 0.676 710 A CB 1.847 20.820 19.000 -0.045 0.000 1.277 710 A HN 0.362 nan 8.150 nan 0.000 0.413 711 V N 2.587 122.526 119.914 0.041 0.000 2.384 711 V HA 0.431 4.555 4.120 0.006 0.000 0.287 711 V C -0.638 175.478 176.094 0.037 0.000 1.020 711 V CA -0.475 61.869 62.300 0.074 0.000 0.850 711 V CB 1.340 33.234 31.823 0.118 0.000 0.987 711 V HN 0.632 nan 8.190 nan 0.000 0.436 712 I N 6.536 127.121 120.570 0.026 0.000 2.330 712 I HA 0.384 4.557 4.170 0.006 0.000 0.286 712 I C -2.345 173.786 176.117 0.023 0.000 1.025 712 I CA -2.765 58.545 61.300 0.017 0.000 1.197 712 I CB 1.085 39.089 38.000 0.005 0.000 1.358 712 I HN 0.340 nan 8.210 nan 0.000 0.467 713 P HA -0.011 nan 4.420 nan 0.000 0.266 713 P C 0.851 178.161 177.300 0.017 0.000 1.186 713 P CA 0.242 63.354 63.100 0.021 0.000 0.767 713 P CB 0.873 32.583 31.700 0.017 0.000 0.820 714 A N 4.062 126.892 122.820 0.017 0.000 1.903 714 A HA -0.288 4.035 4.320 0.006 0.000 0.219 714 A C 2.101 179.692 177.584 0.011 0.000 1.191 714 A CA 2.152 54.197 52.037 0.014 0.000 0.638 714 A CB -1.208 17.799 19.000 0.013 0.000 0.823 714 A HN 0.583 nan 8.150 nan 0.000 0.451 715 K N -0.635 119.771 120.400 0.010 0.000 2.103 715 K HA -0.102 4.221 4.320 0.006 0.000 0.207 715 K C 1.796 178.400 176.600 0.008 0.000 1.048 715 K CA 1.543 57.835 56.287 0.008 0.000 0.930 715 K CB -0.246 32.258 32.500 0.007 0.000 0.716 715 K HN 0.284 nan 8.250 nan 0.000 0.444 716 V N 0.389 120.308 119.914 0.009 0.000 2.358 716 V HA -0.208 3.915 4.120 0.006 0.000 0.246 716 V C 2.193 178.291 176.094 0.007 0.000 1.047 716 V CA 1.426 63.731 62.300 0.008 0.000 1.035 716 V CB -0.131 31.697 31.823 0.009 0.000 0.658 716 V HN 0.138 nan 8.190 nan 0.000 0.452 717 V N -0.179 119.740 119.914 0.007 0.000 2.469 717 V HA -0.281 3.843 4.120 0.006 0.000 0.251 717 V C 2.520 178.617 176.094 0.004 0.000 1.064 717 V CA 2.259 64.562 62.300 0.006 0.000 1.066 717 V CB -0.797 31.030 31.823 0.007 0.000 0.667 717 V HN 0.443 nan 8.190 nan 0.000 0.461 718 R N -0.270 120.233 120.500 0.005 0.000 2.057 718 R HA -0.094 4.249 4.340 0.006 0.000 0.229 718 R C 2.407 178.709 176.300 0.003 0.000 1.136 718 R CA 1.635 57.737 56.100 0.004 0.000 0.952 718 R CB -0.088 30.215 30.300 0.004 0.000 0.848 718 R HN 0.613 nan 8.270 nan 0.000 0.430 719 E N -0.772 119.431 120.200 0.004 0.000 2.086 719 E HA -0.080 4.274 4.350 0.006 0.000 0.190 719 E C 1.943 178.545 176.600 0.004 0.000 0.975 719 E CA 1.046 57.448 56.400 0.004 0.000 0.813 719 E CB 0.298 30.000 29.700 0.004 0.000 0.768 719 E HN 0.115 nan 8.360 nan 0.000 0.457 720 V N 1.346 121.262 119.914 0.004 0.000 2.331 720 V HA -0.131 3.993 4.120 0.006 0.000 0.242 720 V C 2.119 178.215 176.094 0.003 0.000 1.034 720 V CA 1.212 63.515 62.300 0.005 0.000 1.027 720 V CB -0.233 31.594 31.823 0.006 0.000 0.667 720 V HN 0.207 nan 8.190 nan 0.000 0.457 721 L N -0.421 120.804 121.223 0.002 0.000 2.567 721 L HA 0.174 4.518 4.340 0.006 0.000 0.225 721 L C 0.685 177.554 176.870 -0.002 0.000 1.119 721 L CA 0.059 54.899 54.840 0.000 0.000 0.871 721 L CB -0.126 41.933 42.059 -0.000 0.000 1.036 721 L HN 0.255 nan 8.230 nan 0.000 0.459 722 K N 0.647 121.046 120.400 -0.001 0.000 3.117 722 K HA -0.173 4.150 4.320 0.006 0.000 0.269 722 K C 0.111 176.709 176.600 -0.002 0.000 1.098 722 K CA 0.997 57.283 56.287 -0.001 0.000 0.785 722 K CB -2.330 30.168 32.500 -0.002 0.000 1.242 722 K HN 0.484 nan 8.250 nan 0.000 0.491 723 T N -1.882 112.672 114.554 -0.001 0.000 2.630 723 T HA 0.584 4.938 4.350 0.006 0.000 0.300 723 T C -1.221 173.480 174.700 0.001 0.000 1.261 723 T CA 0.327 62.426 62.100 -0.001 0.000 1.060 723 T CB 1.593 70.459 68.868 -0.004 0.000 1.670 723 T HN 0.292 nan 8.240 nan 0.000 0.473 724 T N -1.183 113.372 114.554 0.002 0.000 2.916 724 T HA 0.496 4.849 4.350 0.006 0.000 0.292 724 T C 1.109 175.814 174.700 0.007 0.000 1.064 724 T CA -0.052 62.051 62.100 0.005 0.000 1.011 724 T CB 1.070 69.942 68.868 0.005 0.000 1.152 724 T HN 0.473 nan 8.240 nan 0.000 0.510 725 T N 0.463 115.024 114.554 0.011 0.000 2.720 725 T HA -0.135 4.219 4.350 0.006 0.000 0.268 725 T C 1.623 176.333 174.700 0.016 0.000 1.037 725 T CA 1.965 64.075 62.100 0.016 0.000 1.144 725 T CB -0.373 68.508 68.868 0.022 0.000 0.864 725 T HN 0.830 nan 8.240 nan 0.000 0.444 726 E N 0.721 120.929 120.200 0.013 0.000 2.047 726 E HA -0.097 4.257 4.350 0.006 0.000 0.191 726 E C 2.445 179.051 176.600 0.010 0.000 0.987 726 E CA 0.978 57.385 56.400 0.012 0.000 0.799 726 E CB -0.214 29.492 29.700 0.010 0.000 0.752 726 E HN 0.468 nan 8.360 nan 0.000 0.449 727 A N 1.095 123.919 122.820 0.007 0.000 1.933 727 A HA -0.170 4.153 4.320 0.006 0.000 0.218 727 A C 2.200 179.786 177.584 0.003 0.000 1.175 727 A CA 1.465 53.504 52.037 0.004 0.000 0.628 727 A CB -0.399 18.601 19.000 0.001 0.000 0.814 727 A HN 0.293 nan 8.150 nan 0.000 0.444 728 M N -0.617 118.986 119.600 0.004 0.000 2.117 728 M HA -0.079 4.405 4.480 0.006 0.000 0.262 728 M C 2.150 178.456 176.300 0.009 0.000 1.065 728 M CA 1.417 56.719 55.300 0.003 0.000 1.114 728 M CB -1.066 31.537 32.600 0.004 0.000 1.361 728 M HN 0.424 nan 8.290 nan 0.000 0.408 729 I N -0.324 120.256 120.570 0.015 0.000 2.394 729 I HA -0.260 3.914 4.170 0.006 0.000 0.251 729 I C 2.459 178.587 176.117 0.018 0.000 1.136 729 I CA 1.110 62.423 61.300 0.022 0.000 1.425 729 I CB -0.348 37.668 38.000 0.027 0.000 1.079 729 I HN 0.383 nan 8.210 nan 0.000 0.425 730 E N 0.610 120.818 120.200 0.013 0.000 2.107 730 E HA -0.156 4.198 4.350 0.006 0.000 0.191 730 E C 2.271 178.876 176.600 0.009 0.000 0.982 730 E CA 1.064 57.470 56.400 0.010 0.000 0.809 730 E CB 0.266 29.970 29.700 0.007 0.000 0.756 730 E HN 0.266 nan 8.360 nan 0.000 0.459 731 V N 1.136 121.053 119.914 0.005 0.000 2.379 731 V HA -0.193 3.931 4.120 0.006 0.000 0.245 731 V C 2.151 178.249 176.094 0.007 0.000 1.044 731 V CA 1.848 64.149 62.300 0.002 0.000 1.036 731 V CB -0.717 31.102 31.823 -0.007 0.000 0.664 731 V HN 0.313 nan 8.190 nan 0.000 0.453 732 N N 0.435 119.142 118.700 0.012 0.000 2.069 732 N HA -0.157 4.587 4.740 0.006 0.000 0.191 732 N C 1.677 177.206 175.510 0.032 0.000 1.031 732 N CA 1.761 54.824 53.050 0.022 0.000 0.852 732 N CB -0.242 38.259 38.487 0.024 0.000 1.018 732 N HN 0.442 nan 8.380 nan 0.000 0.423 733 I N 0.377 120.964 120.570 0.028 0.000 2.127 733 I HA -0.270 3.904 4.170 0.006 0.000 0.241 733 I C 1.510 177.646 176.117 0.032 0.000 1.075 733 I CA 1.106 62.423 61.300 0.030 0.000 1.334 733 I CB -0.281 37.733 38.000 0.023 0.000 1.040 733 I HN 0.299 nan 8.210 nan 0.000 0.405 734 N N 0.067 118.781 118.700 0.023 0.000 2.422 734 N HA -0.080 4.664 4.740 0.006 0.000 0.181 734 N C 1.592 177.113 175.510 0.019 0.000 1.080 734 N CA 0.558 53.620 53.050 0.020 0.000 0.893 734 N CB 0.372 38.866 38.487 0.012 0.000 0.973 734 N HN 0.449 nan 8.380 nan 0.000 0.456 735 K N 0.819 121.230 120.400 0.020 0.000 2.214 735 K HA 0.123 4.447 4.320 0.006 0.000 0.210 735 K C 1.084 177.703 176.600 0.031 0.000 1.036 735 K CA 0.253 56.547 56.287 0.013 0.000 0.958 735 K CB 0.228 32.728 32.500 0.000 0.000 0.973 735 K HN -0.146 nan 8.250 nan 0.000 0.466 736 N N 0.919 119.648 118.700 0.049 0.000 2.409 736 N HA -0.010 4.734 4.740 0.006 0.000 0.179 736 N C 1.663 177.286 175.510 0.188 0.000 1.032 736 N CA 0.780 53.883 53.050 0.089 0.000 0.898 736 N CB 0.162 38.701 38.487 0.086 0.000 0.971 736 N HN 0.222 nan 8.380 nan 0.000 0.441 737 L N -0.915 120.399 121.223 0.151 0.000 2.471 737 L HA 0.135 4.479 4.340 0.006 0.000 0.186 737 L C 2.051 179.017 176.870 0.160 0.000 1.191 737 L CA 0.236 55.185 54.840 0.181 0.000 0.835 737 L CB -0.756 41.343 42.059 0.067 0.000 1.092 737 L HN -0.180 nan 8.230 nan 0.000 0.495 738 V N 0.807 120.772 119.914 0.084 0.000 2.295 738 V HA -0.199 3.925 4.120 0.006 0.000 0.246 738 V C 2.595 178.719 176.094 0.050 0.000 1.049 738 V CA 2.182 64.519 62.300 0.060 0.000 1.024 738 V CB -1.426 30.417 31.823 0.034 0.000 0.648 738 V HN 0.625 nan 8.190 nan 0.000 0.447 739 G N -0.645 108.176 108.800 0.036 0.000 2.421 739 G HA2 -0.238 3.726 3.960 0.006 0.000 0.216 739 G HA3 -0.238 3.726 3.960 0.006 0.000 0.216 739 G C 1.852 176.745 174.900 -0.013 0.000 1.171 739 G CA 1.174 46.279 45.100 0.008 0.000 0.775 739 G HN 0.505 nan 8.290 nan 0.000 0.543 740 S N 0.956 116.647 115.700 -0.013 0.000 2.382 740 S HA 0.009 4.483 4.470 0.006 0.000 0.228 740 S C 2.765 177.306 174.600 -0.098 0.000 1.027 740 S CA 1.143 59.272 58.200 -0.120 0.000 0.991 740 S CB -0.324 62.734 63.200 -0.237 0.000 0.823 740 S HN 0.596 nan 8.310 nan 0.000 0.469 741 A N 1.889 124.746 122.820 0.062 0.000 1.877 741 A HA -0.094 4.230 4.320 0.006 0.000 0.216 741 A C 2.075 179.669 177.584 0.018 0.000 1.186 741 A CA 1.489 53.580 52.037 0.091 0.000 0.620 741 A CB -0.528 18.553 19.000 0.135 0.000 0.822 741 A HN 0.367 nan 8.150 nan 0.000 0.443 742 M N -0.272 119.332 119.600 0.007 0.000 2.213 742 M HA -0.028 4.456 4.480 0.006 0.000 0.263 742 M C 2.292 178.576 176.300 -0.027 0.000 1.062 742 M CA 1.261 56.557 55.300 -0.007 0.000 1.105 742 M CB -1.616 30.981 32.600 -0.006 0.000 1.385 742 M HN 0.471 nan 8.290 nan 0.000 0.417 743 A N -0.511 122.281 122.820 -0.047 0.000 2.168 743 A HA 0.348 4.671 4.320 0.006 0.000 0.215 743 A C 1.584 179.119 177.584 -0.082 0.000 1.152 743 A CA 1.014 53.011 52.037 -0.067 0.000 0.716 743 A CB -0.861 18.087 19.000 -0.088 0.000 0.794 743 A HN 0.666 nan 8.150 nan 0.000 0.465 744 G N -0.548 108.203 108.800 -0.081 0.000 2.248 744 G HA2 -0.155 3.809 3.960 0.006 0.000 0.263 744 G HA3 -0.155 3.809 3.960 0.006 0.000 0.263 744 G C 0.157 174.971 174.900 -0.143 0.000 1.082 744 G CA 0.490 45.540 45.100 -0.083 0.000 0.863 744 G HN 1.010 nan 8.290 nan 0.000 0.495 745 S N -0.325 115.238 115.700 -0.229 0.000 2.537 745 S HA 0.702 5.176 4.470 0.006 0.000 0.275 745 S C 0.579 174.916 174.600 -0.439 0.000 1.272 745 S CA -0.792 57.177 58.200 -0.384 0.000 1.050 745 S CB 0.298 63.150 63.200 -0.579 0.000 0.961 745 S HN 0.367 nan 8.310 nan 0.000 0.496 746 I N 4.525 124.852 120.570 -0.406 0.000 2.328 746 I HA 0.372 4.546 4.170 0.006 0.000 0.287 746 I C 1.391 177.080 176.117 -0.714 0.000 1.012 746 I CA 0.189 61.219 61.300 -0.450 0.000 1.195 746 I CB 0.196 38.037 38.000 -0.266 0.000 1.350 746 I HN 1.017 nan 8.210 nan 0.000 0.464 747 G N 5.036 113.130 108.800 -1.176 0.000 2.205 747 G HA2 -0.225 3.739 3.960 0.006 0.000 0.261 747 G HA3 -0.225 3.739 3.960 0.006 0.000 0.261 747 G C 0.850 175.288 174.900 -0.770 0.000 0.980 747 G CA 0.070 44.262 45.100 -1.514 0.000 0.632 747 G HN 0.916 nan 8.290 nan 0.000 0.533 748 G N -0.133 108.228 108.800 -0.732 0.000 4.084 748 G HA2 0.478 4.442 3.960 0.006 0.000 0.293 748 G HA3 0.478 4.442 3.960 0.006 0.000 0.293 748 G C 0.056 174.676 174.900 -0.466 0.000 1.303 748 G CA -0.453 44.369 45.100 -0.463 0.000 1.289 748 G HN 0.419 nan 8.290 nan 0.000 0.609 749 Y N 1.576 121.785 120.300 -0.151 0.000 2.880 749 Y HA 0.255 4.809 4.550 0.005 0.000 0.386 749 Y C 0.628 176.528 175.900 0.001 0.000 1.172 749 Y CA -0.854 57.213 58.100 -0.056 0.000 1.770 749 Y CB -0.265 38.190 38.460 -0.009 0.000 1.809 749 Y HN 0.577 nan 8.280 nan 0.000 0.472 750 N N -2.019 116.720 118.700 0.064 0.000 2.823 750 N HA 0.603 5.346 4.740 0.006 0.000 0.251 750 N C 0.015 175.546 175.510 0.034 0.000 1.392 750 N CA -0.520 52.570 53.050 0.066 0.000 0.864 750 N CB 0.787 39.318 38.487 0.073 0.000 1.481 750 N HN -0.008 nan 8.380 nan 0.000 0.508 751 A N 0.268 123.117 122.820 0.048 0.000 1.832 751 A HA -0.020 4.303 4.320 0.006 0.000 0.214 751 A C 0.914 178.553 177.584 0.093 0.000 1.204 751 A CA 1.801 53.849 52.037 0.018 0.000 0.606 751 A CB -1.049 17.916 19.000 -0.059 0.000 0.849 751 A HN 1.012 nan 8.150 nan 0.000 0.445 752 H N -4.920 114.133 119.070 -0.027 0.000 3.411 752 H HA 0.638 5.198 4.556 0.006 0.000 0.232 752 H C 0.851 176.156 175.328 -0.039 0.000 1.322 752 H CA 0.114 56.141 56.048 -0.035 0.000 1.077 752 H CB -0.211 29.532 29.762 -0.030 0.000 2.741 752 H HN 0.309 nan 8.280 nan 0.000 0.596 753 A N 1.402 124.235 122.820 0.023 0.000 1.958 753 A HA -0.238 4.086 4.320 0.006 0.000 0.221 753 A C 2.592 180.087 177.584 -0.150 0.000 1.178 753 A CA 2.297 54.289 52.037 -0.075 0.000 0.642 753 A CB -0.959 18.028 19.000 -0.023 0.000 0.816 753 A HN 0.768 nan 8.150 nan 0.000 0.453 754 A N -0.187 122.561 122.820 -0.120 0.000 1.978 754 A HA -0.232 4.091 4.320 0.006 0.000 0.220 754 A C 1.946 179.430 177.584 -0.167 0.000 1.170 754 A CA 1.914 53.867 52.037 -0.141 0.000 0.636 754 A CB -0.641 18.301 19.000 -0.096 0.000 0.810 754 A HN 0.569 nan 8.150 nan 0.000 0.448 755 N N -0.179 118.402 118.700 -0.198 0.000 2.084 755 N HA -0.123 4.621 4.740 0.006 0.000 0.190 755 N C 1.475 176.853 175.510 -0.220 0.000 1.030 755 N CA 1.615 54.537 53.050 -0.212 0.000 0.849 755 N CB -0.396 37.916 38.487 -0.292 0.000 1.012 755 N HN 0.450 nan 8.380 nan 0.000 0.423 756 I N 0.118 120.517 120.570 -0.284 0.000 2.233 756 I HA -0.134 4.039 4.170 0.006 0.000 0.243 756 I C 2.243 178.269 176.117 -0.153 0.000 1.093 756 I CA 0.473 61.655 61.300 -0.196 0.000 1.380 756 I CB -0.540 37.344 38.000 -0.193 0.000 1.067 756 I HN -0.135 nan 8.210 nan 0.000 0.413 757 V N 0.347 120.134 119.914 -0.212 0.000 2.252 757 V HA -0.369 3.755 4.120 0.006 0.000 0.249 757 V C 2.505 178.388 176.094 -0.351 0.000 1.056 757 V CA 2.657 64.749 62.300 -0.347 0.000 1.022 757 V CB -1.099 30.435 31.823 -0.481 0.000 0.641 757 V HN 0.469 nan 8.190 nan 0.000 0.445 758 T N 0.157 114.559 114.554 -0.253 0.000 2.720 758 T HA -0.203 4.151 4.350 0.006 0.000 0.268 758 T C 2.003 176.695 174.700 -0.014 0.000 1.037 758 T CA 1.720 63.748 62.100 -0.121 0.000 1.144 758 T CB -0.482 68.330 68.868 -0.094 0.000 0.864 758 T HN 0.595 nan 8.240 nan 0.000 0.444 759 A N 1.051 123.851 122.820 -0.034 0.000 1.877 759 A HA -0.003 4.321 4.320 0.006 0.000 0.216 759 A C 2.296 179.904 177.584 0.040 0.000 1.186 759 A CA 1.231 53.268 52.037 -0.001 0.000 0.620 759 A CB -0.744 18.241 19.000 -0.025 0.000 0.822 759 A HN 0.530 nan 8.150 nan 0.000 0.443 760 I N -2.000 118.604 120.570 0.056 0.000 2.315 760 I HA -0.229 3.945 4.170 0.006 0.000 0.248 760 I C 2.326 178.557 176.117 0.190 0.000 1.117 760 I CA 1.099 62.462 61.300 0.105 0.000 1.404 760 I CB -0.352 37.714 38.000 0.109 0.000 1.071 760 I HN 0.325 nan 8.210 nan 0.000 0.419 761 Y N 0.782 121.066 120.300 -0.027 0.000 2.200 761 Y HA -0.150 4.404 4.550 0.006 0.000 0.290 761 Y C 2.413 178.305 175.900 -0.013 0.000 1.137 761 Y CA 1.025 59.112 58.100 -0.020 0.000 1.163 761 Y CB -0.519 37.930 38.460 -0.019 0.000 0.988 761 Y HN 0.076 nan 8.280 nan 0.000 0.518 762 I N -0.863 119.794 120.570 0.146 0.000 2.202 762 I HA -0.295 3.879 4.170 0.006 0.000 0.242 762 I C 2.542 178.685 176.117 0.045 0.000 1.091 762 I CA 1.151 62.496 61.300 0.076 0.000 1.368 762 I CB -0.641 37.394 38.000 0.059 0.000 1.058 762 I HN 0.114 nan 8.210 nan 0.000 0.410 763 A N -0.402 122.444 122.820 0.043 0.000 1.940 763 A HA -0.232 4.092 4.320 0.006 0.000 0.219 763 A C 2.034 179.623 177.584 0.008 0.000 1.176 763 A CA 1.730 53.782 52.037 0.025 0.000 0.631 763 A CB -0.906 18.109 19.000 0.026 0.000 0.814 763 A HN 0.589 nan 8.150 nan 0.000 0.446 764 C N -1.098 118.201 119.300 -0.001 0.000 2.778 764 C HA 0.525 4.989 4.460 0.006 0.000 0.294 764 C C 1.676 176.627 174.990 -0.065 0.000 1.331 764 C CA -0.202 58.795 59.018 -0.035 0.000 1.741 764 C CB -1.066 26.645 27.740 -0.049 0.000 2.106 764 C HN 1.096 nan 8.230 nan 0.000 0.603 765 G N 1.498 110.270 108.800 -0.046 0.000 2.176 765 G HA2 -0.187 3.777 3.960 0.006 0.000 0.252 765 G HA3 -0.187 3.777 3.960 0.006 0.000 0.252 765 G C -0.029 174.816 174.900 -0.091 0.000 1.024 765 G CA 0.075 45.145 45.100 -0.050 0.000 0.755 765 G HN 0.517 nan 8.290 nan 0.000 0.507 766 Q N 0.044 119.756 119.800 -0.146 0.000 2.249 766 Q HA 0.348 4.692 4.340 0.006 0.000 0.226 766 Q C -0.009 175.935 176.000 -0.094 0.000 0.983 766 Q CA -0.640 55.005 55.803 -0.264 0.000 0.930 766 Q CB 0.645 28.924 28.738 -0.765 0.000 1.193 766 Q HN 0.322 nan 8.270 nan 0.000 0.508 767 D N 0.381 120.742 120.400 -0.065 0.000 2.359 767 D HA 0.190 4.834 4.640 0.006 0.000 0.250 767 D C 0.323 176.723 176.300 0.167 0.000 1.264 767 D CA -0.029 53.999 54.000 0.045 0.000 0.911 767 D CB 0.790 41.614 40.800 0.039 0.000 1.056 767 D HN 0.537 nan 8.370 nan 0.000 0.499 768 A N 3.690 126.601 122.820 0.152 0.000 2.067 768 A HA -0.020 4.303 4.320 0.006 0.000 0.219 768 A C 2.010 179.660 177.584 0.110 0.000 1.158 768 A CA 1.369 53.512 52.037 0.177 0.000 0.661 768 A CB -0.090 18.975 19.000 0.108 0.000 0.801 768 A HN 0.596 nan 8.150 nan 0.000 0.452 769 A N -0.683 122.190 122.820 0.087 0.000 2.119 769 A HA -0.085 4.239 4.320 0.006 0.000 0.217 769 A C 1.842 179.463 177.584 0.061 0.000 1.153 769 A CA 1.045 53.116 52.037 0.056 0.000 0.692 769 A CB -0.347 18.681 19.000 0.047 0.000 0.799 769 A HN 0.638 nan 8.150 nan 0.000 0.458 770 Q N 0.335 120.199 119.800 0.108 0.000 2.482 770 Q HA -0.098 4.246 4.340 0.006 0.000 0.209 770 Q C 1.230 177.269 176.000 0.065 0.000 0.961 770 Q CA 0.539 56.411 55.803 0.115 0.000 0.945 770 Q CB -0.182 28.661 28.738 0.176 0.000 1.012 770 Q HN 0.877 nan 8.270 nan 0.000 0.515 771 N N -0.247 118.445 118.700 -0.014 0.000 2.364 771 N HA -0.138 4.606 4.740 0.006 0.000 0.183 771 N C 1.386 176.845 175.510 -0.084 0.000 1.022 771 N CA 0.963 53.928 53.050 -0.142 0.000 0.883 771 N CB -0.608 37.774 38.487 -0.175 0.000 0.965 771 N HN 0.003 nan 8.380 nan 0.000 0.438 772 V N 0.353 120.245 119.914 -0.037 0.000 2.231 772 V HA -0.182 3.942 4.120 0.006 0.000 0.248 772 V C 2.473 178.550 176.094 -0.028 0.000 1.054 772 V CA 2.293 64.574 62.300 -0.032 0.000 1.015 772 V CB -1.265 30.549 31.823 -0.015 0.000 0.638 772 V HN 0.623 nan 8.190 nan 0.000 0.444 773 G N -1.769 107.030 108.800 -0.003 0.000 2.459 773 G HA2 -0.105 3.858 3.960 0.006 0.000 0.213 773 G HA3 -0.105 3.858 3.960 0.006 0.000 0.213 773 G C 1.738 176.655 174.900 0.028 0.000 1.155 773 G CA 0.745 45.857 45.100 0.020 0.000 0.811 773 G HN 0.476 nan 8.290 nan 0.000 0.534 774 S N 1.219 116.923 115.700 0.006 0.000 2.442 774 S HA -0.075 4.399 4.470 0.006 0.000 0.236 774 S C 2.442 177.005 174.600 -0.062 0.000 1.007 774 S CA 1.220 59.412 58.200 -0.013 0.000 0.965 774 S CB -0.080 63.085 63.200 -0.059 0.000 0.773 774 S HN 0.323 nan 8.310 nan 0.000 0.504 775 S N 1.689 117.340 115.700 -0.081 0.000 2.562 775 S HA 0.117 4.591 4.470 0.006 0.000 0.221 775 S C 0.422 175.020 174.600 -0.004 0.000 0.975 775 S CA -0.174 57.980 58.200 -0.077 0.000 0.918 775 S CB -0.217 62.922 63.200 -0.101 0.000 0.772 775 S HN 0.434 nan 8.310 nan 0.000 0.531 776 N N 1.863 120.595 118.700 0.053 0.000 2.365 776 N HA 0.083 4.826 4.740 0.006 0.000 0.265 776 N C -0.608 175.066 175.510 0.274 0.000 1.288 776 N CA 0.385 53.534 53.050 0.164 0.000 0.869 776 N CB 0.285 38.970 38.487 0.330 0.000 1.071 776 N HN 0.262 nan 8.380 nan 0.000 0.480 777 C N 3.968 123.448 119.300 0.300 0.000 3.046 777 C HA 0.526 4.990 4.460 0.006 0.000 0.388 777 C C -0.765 174.442 174.990 0.362 0.000 1.041 777 C CA -1.004 58.193 59.018 0.299 0.000 1.241 777 C CB 0.302 28.124 27.740 0.137 0.000 1.638 777 C HN 0.760 nan 8.230 nan 0.000 0.539 778 I N 5.281 126.096 120.570 0.409 0.000 2.362 778 I HA 0.517 4.690 4.170 0.006 0.000 0.289 778 I C -0.096 176.125 176.117 0.174 0.000 0.994 778 I CA 0.401 61.905 61.300 0.341 0.000 1.158 778 I CB 1.602 39.833 38.000 0.386 0.000 1.315 778 I HN 0.745 nan 8.210 nan 0.000 0.451 779 T N 8.343 122.981 114.554 0.139 0.000 2.749 779 T HA 0.527 4.880 4.350 0.006 0.000 0.287 779 T C -0.304 174.434 174.700 0.062 0.000 0.970 779 T CA -0.338 61.808 62.100 0.076 0.000 0.980 779 T CB 0.655 69.563 68.868 0.066 0.000 0.924 779 T HN 0.356 nan 8.240 nan 0.000 0.456 780 L N 3.909 125.155 121.223 0.038 0.000 2.346 780 L HA 0.690 5.033 4.340 0.006 0.000 0.274 780 L C -0.267 176.621 176.870 0.030 0.000 1.007 780 L CA -0.846 54.024 54.840 0.051 0.000 0.818 780 L CB 1.843 43.953 42.059 0.084 0.000 1.284 780 L HN 0.424 nan 8.230 nan 0.000 0.424 781 M N 2.548 122.184 119.600 0.059 0.000 2.267 781 M HA 0.443 4.927 4.480 0.006 0.000 0.289 781 M C -1.268 175.098 176.300 0.110 0.000 1.043 781 M CA -0.422 54.914 55.300 0.061 0.000 0.928 781 M CB 2.814 35.430 32.600 0.027 0.000 1.613 781 M HN 0.555 nan 8.290 nan 0.000 0.450 782 E N 1.108 121.415 120.200 0.179 0.000 2.369 782 E HA 0.757 5.111 4.350 0.006 0.000 0.270 782 E C -0.884 175.789 176.600 0.121 0.000 0.909 782 E CA -0.953 55.532 56.400 0.142 0.000 0.775 782 E CB 2.275 32.062 29.700 0.146 0.000 1.270 782 E HN 0.735 nan 8.360 nan 0.000 0.445 783 A N 1.159 124.021 122.820 0.069 0.000 2.425 783 A HA 0.516 4.839 4.320 0.006 0.000 0.249 783 A C -0.124 177.489 177.584 0.049 0.000 1.084 783 A CA 0.127 52.195 52.037 0.052 0.000 0.781 783 A CB 0.790 19.808 19.000 0.029 0.000 1.019 783 A HN 0.326 nan 8.150 nan 0.000 0.490 784 S N -0.468 115.262 115.700 0.050 0.000 2.638 784 S HA 0.809 5.282 4.470 0.006 0.000 0.274 784 S C -0.170 174.448 174.600 0.029 0.000 1.157 784 S CA 0.629 58.853 58.200 0.040 0.000 0.826 784 S CB 1.361 64.614 63.200 0.088 0.000 1.139 784 S HN 2.744 nan 8.310 nan 0.000 0.474 785 G N 2.366 111.177 108.800 0.018 0.000 2.707 785 G HA2 -0.089 3.875 3.960 0.006 0.000 0.686 785 G HA3 -0.089 3.875 3.960 0.006 0.000 0.686 785 G C -2.496 172.407 174.900 0.006 0.000 1.315 785 G CA -0.260 44.848 45.100 0.014 0.000 0.832 785 G HN 0.567 nan 8.290 nan 0.000 0.573 786 P HA -0.034 nan 4.420 nan 0.000 0.216 786 P C 2.103 179.405 177.300 0.002 0.000 1.153 786 P CA 2.735 65.836 63.100 0.002 0.000 0.848 786 P CB -0.095 31.607 31.700 0.002 0.000 0.787 787 T N -5.110 109.447 114.554 0.005 0.000 3.148 787 T HA 0.025 4.379 4.350 0.006 0.000 0.253 787 T C 0.940 175.644 174.700 0.007 0.000 1.134 787 T CA 0.053 62.156 62.100 0.005 0.000 1.051 787 T CB -1.240 67.632 68.868 0.006 0.000 0.959 787 T HN 0.144 nan 8.240 nan 0.000 0.525 788 N N 0.747 119.452 118.700 0.008 0.000 2.747 788 N HA -0.185 4.559 4.740 0.006 0.000 0.249 788 N C 0.092 175.611 175.510 0.016 0.000 1.107 788 N CA 0.987 54.044 53.050 0.011 0.000 0.707 788 N CB -0.692 37.799 38.487 0.006 0.000 1.054 788 N HN 0.718 nan 8.380 nan 0.000 0.555 789 E N -0.601 119.609 120.200 0.017 0.000 2.539 789 E HA 0.063 4.416 4.350 0.006 0.000 0.215 789 E C -0.606 176.008 176.600 0.024 0.000 0.965 789 E CA -0.287 56.124 56.400 0.018 0.000 1.019 789 E CB 0.401 30.109 29.700 0.014 0.000 1.059 789 E HN 0.305 nan 8.360 nan 0.000 0.496 790 D N 0.996 121.414 120.400 0.030 0.000 2.339 790 D HA 0.112 4.756 4.640 0.006 0.000 0.245 790 D C -0.229 176.104 176.300 0.056 0.000 1.115 790 D CA -0.007 54.017 54.000 0.040 0.000 0.917 790 D CB 1.412 42.239 40.800 0.044 0.000 1.192 790 D HN 0.033 nan 8.370 nan 0.000 0.428 791 L N 2.864 124.120 121.223 0.056 0.000 2.264 791 L HA 0.185 4.529 4.340 0.006 0.000 0.287 791 L C -1.026 175.896 176.870 0.087 0.000 1.039 791 L CA -0.833 54.044 54.840 0.061 0.000 0.829 791 L CB 0.306 42.381 42.059 0.027 0.000 1.211 791 L HN 0.358 nan 8.230 nan 0.000 0.427 792 Y N 6.279 126.584 120.300 0.008 0.000 2.402 792 Y HA 0.374 4.928 4.550 0.006 0.000 0.333 792 Y C -0.493 175.413 175.900 0.011 0.000 1.076 792 Y CA -0.048 58.057 58.100 0.008 0.000 1.299 792 Y CB 0.821 39.285 38.460 0.006 0.000 1.197 792 Y HN 0.541 nan 8.280 nan 0.000 0.517 793 I N 6.406 126.603 120.570 -0.622 0.000 2.545 793 I HA 0.579 4.753 4.170 0.006 0.000 0.292 793 I C -1.274 174.424 176.117 -0.699 0.000 1.040 793 I CA -0.329 60.684 61.300 -0.479 0.000 1.068 793 I CB 1.486 39.362 38.000 -0.206 0.000 1.251 793 I HN 0.730 nan 8.210 nan 0.000 0.424 794 S N 5.924 121.359 115.700 -0.441 0.000 2.570 794 S HA 0.716 5.190 4.470 0.006 0.000 0.286 794 S C -1.185 173.364 174.600 -0.086 0.000 1.099 794 S CA -0.667 57.385 58.200 -0.247 0.000 0.913 794 S CB 1.659 64.784 63.200 -0.126 0.000 1.085 794 S HN 0.703 nan 8.310 nan 0.000 0.480 795 C N 1.933 121.207 119.300 -0.044 0.000 2.441 795 C HA 0.831 5.295 4.460 0.006 0.000 0.318 795 C C -0.172 174.826 174.990 0.013 0.000 1.222 795 C CA -0.351 58.670 59.018 0.004 0.000 1.474 795 C CB 1.223 28.967 27.740 0.006 0.000 2.125 795 C HN 0.971 nan 8.230 nan 0.000 0.479 796 T N 4.775 119.351 114.554 0.037 0.000 2.786 796 T HA 0.558 4.912 4.350 0.006 0.000 0.283 796 T C -0.446 174.276 174.700 0.036 0.000 0.992 796 T CA -0.263 61.842 62.100 0.008 0.000 0.954 796 T CB 0.803 69.654 68.868 -0.028 0.000 0.934 796 T HN 0.568 nan 8.240 nan 0.000 0.440 797 M N 5.076 124.682 119.600 0.011 0.000 2.007 797 M HA 0.266 4.749 4.480 0.006 0.000 0.285 797 M C -2.066 174.234 176.300 -0.001 0.000 0.893 797 M CA -1.993 53.335 55.300 0.047 0.000 0.925 797 M CB 2.549 35.174 32.600 0.042 0.000 1.568 797 M HN 0.262 nan 8.290 nan 0.000 0.414 798 P HA 0.035 nan 4.420 nan 0.000 0.245 798 P C 0.188 177.473 177.300 -0.025 0.000 1.206 798 P CA 0.586 63.627 63.100 -0.097 0.000 0.781 798 P CB 0.221 31.758 31.700 -0.272 0.000 0.994 799 S N -0.914 114.807 115.700 0.036 0.000 2.569 799 S HA 0.347 4.820 4.470 0.006 0.000 0.215 799 S C -0.131 174.507 174.600 0.062 0.000 1.096 799 S CA -0.637 57.592 58.200 0.048 0.000 1.183 799 S CB -1.165 62.078 63.200 0.071 0.000 1.324 799 S HN -0.095 nan 8.310 nan 0.000 0.421 800 I N 2.387 122.992 120.570 0.059 0.000 2.406 800 I HA 0.182 4.356 4.170 0.006 0.000 0.293 800 I C 0.044 176.226 176.117 0.109 0.000 1.101 800 I CA 0.058 61.415 61.300 0.096 0.000 1.334 800 I CB 0.400 38.449 38.000 0.081 0.000 1.421 800 I HN 0.415 nan 8.210 nan 0.000 0.513 801 E N 7.469 127.765 120.200 0.160 0.000 2.081 801 E HA 0.635 4.989 4.350 0.006 0.000 0.281 801 E C -0.709 175.936 176.600 0.076 0.000 0.986 801 E CA -0.201 56.269 56.400 0.115 0.000 0.796 801 E CB 1.753 31.523 29.700 0.117 0.000 1.085 801 E HN 0.460 nan 8.360 nan 0.000 0.398 802 I N 1.701 122.258 120.570 -0.023 0.000 2.842 802 I HA 0.635 4.809 4.170 0.006 0.000 0.297 802 I C -1.004 175.042 176.117 -0.117 0.000 1.380 802 I CA -0.370 60.847 61.300 -0.139 0.000 1.018 802 I CB 2.074 40.016 38.000 -0.096 0.000 1.311 802 I HN 0.578 nan 8.210 nan 0.000 0.439 803 G N 1.348 110.056 108.800 -0.153 0.000 2.698 803 G HA2 0.459 4.423 3.960 0.006 0.000 0.293 803 G HA3 0.459 4.423 3.960 0.006 0.000 0.293 803 G C -0.266 174.564 174.900 -0.118 0.000 1.437 803 G CA 0.206 45.236 45.100 -0.116 0.000 0.852 803 G HN 0.600 nan 8.290 nan 0.000 0.499 804 T N -2.589 111.907 114.554 -0.096 0.000 3.044 804 T HA 0.394 4.748 4.350 0.006 0.000 0.260 804 T C 0.671 175.333 174.700 -0.063 0.000 1.019 804 T CA 0.711 62.763 62.100 -0.079 0.000 0.921 804 T CB -0.116 68.711 68.868 -0.069 0.000 1.053 804 T HN 1.439 nan 8.240 nan 0.000 0.533 805 V N -1.821 118.056 119.914 -0.062 0.000 2.769 805 V HA 0.947 5.071 4.120 0.006 0.000 0.312 805 V C 0.321 176.394 176.094 -0.035 0.000 1.061 805 V CA -0.244 62.031 62.300 -0.041 0.000 0.931 805 V CB 0.730 32.536 31.823 -0.028 0.000 1.010 805 V HN 0.890 nan 8.190 nan 0.000 0.433 806 G N 1.196 109.982 108.800 -0.023 0.000 2.712 806 G HA2 0.438 4.402 3.960 0.006 0.000 0.683 806 G HA3 0.438 4.402 3.960 0.006 0.000 0.683 806 G C 0.668 175.555 174.900 -0.022 0.000 1.320 806 G CA 0.049 45.141 45.100 -0.015 0.000 0.847 806 G HN 2.958 nan 8.290 nan 0.000 0.553 807 G N -0.424 108.369 108.800 -0.012 0.000 2.614 807 G HA2 0.149 4.113 3.960 0.006 0.000 0.303 807 G HA3 0.149 4.113 3.960 0.006 0.000 0.303 807 G C 1.958 176.852 174.900 -0.011 0.000 1.270 807 G CA 2.070 47.164 45.100 -0.010 0.000 0.988 807 G HN 2.525 nan 8.290 nan 0.000 0.551 808 G N -0.664 108.127 108.800 -0.015 0.000 2.559 808 G HA2 0.163 4.126 3.960 0.006 0.000 0.216 808 G HA3 0.163 4.126 3.960 0.006 0.000 0.216 808 G C 1.828 176.714 174.900 -0.023 0.000 1.126 808 G CA 2.213 47.307 45.100 -0.010 0.000 0.778 808 G HN 1.923 nan 8.290 nan 0.000 0.543 809 T N -1.944 112.587 114.554 -0.037 0.000 3.163 809 T HA 0.021 4.375 4.350 0.006 0.000 0.260 809 T C 1.744 176.423 174.700 -0.035 0.000 1.156 809 T CA 0.593 62.668 62.100 -0.042 0.000 1.072 809 T CB -0.199 68.637 68.868 -0.054 0.000 0.937 809 T HN 0.139 nan 8.240 nan 0.000 0.528 810 N N 0.894 119.577 118.700 -0.029 0.000 2.467 810 N HA 0.197 4.941 4.740 0.006 0.000 0.184 810 N C 0.159 175.643 175.510 -0.044 0.000 1.106 810 N CA 0.217 53.249 53.050 -0.031 0.000 0.892 810 N CB 0.067 38.541 38.487 -0.022 0.000 0.969 810 N HN 0.525 nan 8.380 nan 0.000 0.454 811 L N 0.623 121.821 121.223 -0.042 0.000 2.343 811 L HA 0.316 4.660 4.340 0.006 0.000 0.275 811 L C 1.688 178.515 176.870 -0.071 0.000 1.056 811 L CA -0.550 54.252 54.840 -0.063 0.000 0.804 811 L CB 1.548 43.593 42.059 -0.023 0.000 1.203 811 L HN -0.172 nan 8.230 nan 0.000 0.440 812 L N 1.755 122.912 121.223 -0.110 0.000 2.056 812 L HA -0.077 4.267 4.340 0.006 0.000 0.207 812 L C -0.479 176.349 176.870 -0.071 0.000 1.078 812 L CA 1.259 56.042 54.840 -0.096 0.000 0.749 812 L CB -1.379 40.605 42.059 -0.125 0.000 0.901 812 L HN 0.570 nan 8.230 nan 0.000 0.433 813 P HA -0.186 nan 4.420 nan 0.000 0.215 813 P C 1.437 178.722 177.300 -0.025 0.000 1.153 813 P CA 1.201 64.277 63.100 -0.039 0.000 0.853 813 P CB 0.075 31.762 31.700 -0.022 0.000 0.788 814 Q N -0.607 119.180 119.800 -0.022 0.000 2.119 814 Q HA -0.150 4.193 4.340 0.006 0.000 0.201 814 Q C 2.301 178.286 176.000 -0.025 0.000 0.972 814 Q CA 1.477 57.268 55.803 -0.019 0.000 0.847 814 Q CB -0.763 27.964 28.738 -0.019 0.000 0.903 814 Q HN 0.387 nan 8.270 nan 0.000 0.433 815 Q N -0.580 119.202 119.800 -0.031 0.000 2.170 815 Q HA -0.101 4.242 4.340 0.006 0.000 0.203 815 Q C 2.008 177.995 176.000 -0.022 0.000 0.976 815 Q CA 1.060 56.845 55.803 -0.029 0.000 0.858 815 Q CB -0.189 28.528 28.738 -0.035 0.000 0.907 815 Q HN 0.432 nan 8.270 nan 0.000 0.433 816 A N 0.324 123.130 122.820 -0.023 0.000 1.883 816 A HA -0.220 4.104 4.320 0.006 0.000 0.217 816 A C 2.282 179.862 177.584 -0.005 0.000 1.186 816 A CA 1.447 53.475 52.037 -0.015 0.000 0.624 816 A CB -0.942 18.047 19.000 -0.018 0.000 0.822 816 A HN 0.500 nan 8.150 nan 0.000 0.444 817 C N -0.966 118.331 119.300 -0.005 0.000 2.440 817 C HA 0.030 4.494 4.460 0.006 0.000 0.278 817 C C 2.612 177.605 174.990 0.005 0.000 1.295 817 C CA 0.845 59.865 59.018 0.003 0.000 1.738 817 C CB -1.486 26.255 27.740 0.002 0.000 1.987 817 C HN 0.619 nan 8.230 nan 0.000 0.492 818 L N 0.194 121.413 121.223 -0.007 0.000 2.141 818 L HA -0.198 4.146 4.340 0.006 0.000 0.209 818 L C 2.779 179.655 176.870 0.009 0.000 1.094 818 L CA 1.398 56.233 54.840 -0.008 0.000 0.763 818 L CB -0.648 41.397 42.059 -0.023 0.000 0.908 818 L HN 0.452 nan 8.230 nan 0.000 0.437 819 Q N -0.695 119.109 119.800 0.007 0.000 2.123 819 Q HA -0.163 4.180 4.340 0.006 0.000 0.199 819 Q C 2.394 178.411 176.000 0.028 0.000 0.966 819 Q CA 1.196 57.006 55.803 0.013 0.000 0.845 819 Q CB -0.030 28.710 28.738 0.002 0.000 0.907 819 Q HN 0.519 nan 8.270 nan 0.000 0.439 820 M N 0.204 119.822 119.600 0.030 0.000 2.089 820 M HA -0.248 4.235 4.480 0.006 0.000 0.257 820 M C 1.950 178.301 176.300 0.085 0.000 1.071 820 M CA 1.585 56.912 55.300 0.045 0.000 1.096 820 M CB -0.342 32.284 32.600 0.044 0.000 1.330 820 M HN 0.255 nan 8.290 nan 0.000 0.403 821 L N -1.089 120.196 121.223 0.104 0.000 2.492 821 L HA 0.099 4.443 4.340 0.006 0.000 0.223 821 L C 1.228 178.226 176.870 0.213 0.000 1.132 821 L CA 0.315 55.273 54.840 0.197 0.000 0.850 821 L CB -0.438 41.680 42.059 0.097 0.000 0.966 821 L HN 0.638 nan 8.230 nan 0.000 0.454 822 G N 0.777 109.644 108.800 0.112 0.000 2.182 822 G HA2 -0.237 3.727 3.960 0.006 0.000 0.248 822 G HA3 -0.237 3.727 3.960 0.006 0.000 0.248 822 G C 0.488 175.432 174.900 0.073 0.000 1.042 822 G CA 0.324 45.477 45.100 0.088 0.000 0.775 822 G HN 0.365 nan 8.290 nan 0.000 0.501 823 V N -3.542 116.398 119.914 0.043 0.000 3.199 823 V HA 0.482 4.606 4.120 0.006 0.000 0.331 823 V C 0.611 176.699 176.094 -0.009 0.000 1.446 823 V CA 0.312 62.620 62.300 0.012 0.000 1.120 823 V CB 0.909 32.726 31.823 -0.010 0.000 1.051 823 V HN 0.416 nan 8.190 nan 0.000 0.495 824 Q N 2.119 121.916 119.800 -0.004 0.000 2.289 824 Q HA 0.468 4.812 4.340 0.006 0.000 0.273 824 Q C 0.785 176.775 176.000 -0.017 0.000 1.029 824 Q CA 1.853 57.648 55.803 -0.015 0.000 0.896 824 Q CB 0.869 29.600 28.738 -0.011 0.000 1.182 824 Q HN 1.171 nan 8.270 nan 0.000 0.385 825 G N 2.897 111.682 108.800 -0.026 0.000 2.698 825 G HA2 -0.206 3.757 3.960 0.006 0.000 0.233 825 G HA3 -0.206 3.757 3.960 0.006 0.000 0.233 825 G C -0.634 174.249 174.900 -0.028 0.000 1.352 825 G CA -0.303 44.783 45.100 -0.023 0.000 0.879 825 G HN 1.023 nan 8.290 nan 0.000 0.567 826 A N -1.109 121.700 122.820 -0.018 0.000 2.401 826 A HA 0.502 4.826 4.320 0.006 0.000 0.259 826 A C 0.944 178.521 177.584 -0.011 0.000 1.103 826 A CA 0.773 52.796 52.037 -0.023 0.000 0.789 826 A CB 0.504 19.510 19.000 0.011 0.000 1.035 826 A HN 2.313 nan 8.150 nan 0.000 0.491 827 C N 3.894 123.181 119.300 -0.022 0.000 2.416 827 C HA 0.293 4.757 4.460 0.006 0.000 0.355 827 C C 1.466 176.465 174.990 0.015 0.000 1.211 827 C CA -0.430 58.586 59.018 -0.004 0.000 1.699 827 C CB -1.660 26.074 27.740 -0.010 0.000 2.310 827 C HN 0.994 nan 8.230 nan 0.000 0.539 828 K N 2.230 122.646 120.400 0.026 0.000 2.217 828 K HA -0.071 4.253 4.320 0.006 0.000 0.202 828 K C 1.466 178.092 176.600 0.043 0.000 1.051 828 K CA 1.501 57.814 56.287 0.042 0.000 0.952 828 K CB 0.125 32.647 32.500 0.036 0.000 0.736 828 K HN 0.717 nan 8.250 nan 0.000 0.453 829 D N 0.454 120.873 120.400 0.031 0.000 2.117 829 D HA -0.104 4.540 4.640 0.006 0.000 0.198 829 D C 0.368 176.690 176.300 0.036 0.000 0.982 829 D CA 1.158 55.176 54.000 0.031 0.000 0.828 829 D CB 0.034 40.848 40.800 0.023 0.000 0.967 829 D HN 0.022 nan 8.370 nan 0.000 0.464 830 N N -0.095 118.624 118.700 0.032 0.000 2.685 830 N HA 0.183 4.927 4.740 0.006 0.000 0.252 830 N C -2.914 172.606 175.510 0.016 0.000 1.261 830 N CA -1.576 51.492 53.050 0.030 0.000 0.768 830 N CB 1.333 39.832 38.487 0.020 0.000 1.304 830 N HN -0.286 nan 8.380 nan 0.000 0.536 831 P HA 0.137 nan 4.420 nan 0.000 0.256 831 P C 0.785 178.022 177.300 -0.105 0.000 1.173 831 P CA 1.082 64.161 63.100 -0.034 0.000 0.768 831 P CB 0.302 32.069 31.700 0.113 0.000 0.758 832 G N 3.126 111.831 108.800 -0.158 0.000 2.201 832 G HA2 -0.229 3.735 3.960 0.006 0.000 0.212 832 G HA3 -0.229 3.735 3.960 0.006 0.000 0.212 832 G C 1.067 175.920 174.900 -0.078 0.000 0.994 832 G CA 0.136 45.153 45.100 -0.138 0.000 0.644 832 G HN 0.476 nan 8.290 nan 0.000 0.508 833 E N 0.818 120.986 120.200 -0.053 0.000 2.158 833 E HA 0.072 4.425 4.350 0.006 0.000 0.191 833 E C 2.289 178.873 176.600 -0.028 0.000 0.982 833 E CA 1.385 57.768 56.400 -0.028 0.000 0.823 833 E CB -0.165 29.530 29.700 -0.008 0.000 0.766 833 E HN 0.451 nan 8.360 nan 0.000 0.468 834 N N 0.002 118.680 118.700 -0.037 0.000 2.142 834 N HA -0.079 4.665 4.740 0.006 0.000 0.186 834 N C 1.473 176.951 175.510 -0.054 0.000 1.023 834 N CA 1.397 54.425 53.050 -0.036 0.000 0.852 834 N CB -0.443 38.022 38.487 -0.036 0.000 0.998 834 N HN 0.230 nan 8.380 nan 0.000 0.424 835 A N 1.155 123.933 122.820 -0.070 0.000 1.898 835 A HA -0.068 4.255 4.320 0.006 0.000 0.216 835 A C 2.227 179.774 177.584 -0.062 0.000 1.181 835 A CA 1.054 53.046 52.037 -0.075 0.000 0.620 835 A CB -0.355 18.593 19.000 -0.087 0.000 0.819 835 A HN 0.201 nan 8.150 nan 0.000 0.442 836 R N -1.086 119.383 120.500 -0.052 0.000 2.081 836 R HA -0.182 4.162 4.340 0.006 0.000 0.235 836 R C 2.498 178.769 176.300 -0.048 0.000 1.131 836 R CA 1.713 57.788 56.100 -0.041 0.000 0.960 836 R CB -0.258 30.025 30.300 -0.029 0.000 0.856 836 R HN 0.633 nan 8.270 nan 0.000 0.436 837 Q N 0.819 120.588 119.800 -0.051 0.000 2.084 837 Q HA -0.141 4.202 4.340 0.006 0.000 0.202 837 Q C 1.861 177.778 176.000 -0.138 0.000 0.978 837 Q CA 1.304 57.063 55.803 -0.073 0.000 0.844 837 Q CB -0.211 28.508 28.738 -0.031 0.000 0.898 837 Q HN 0.222 nan 8.270 nan 0.000 0.426 838 L N 0.015 121.172 121.223 -0.110 0.000 2.093 838 L HA 0.048 4.391 4.340 0.006 0.000 0.208 838 L C 2.044 178.859 176.870 -0.093 0.000 1.085 838 L CA 2.110 56.878 54.840 -0.120 0.000 0.755 838 L CB -1.113 40.889 42.059 -0.094 0.000 0.904 838 L HN 0.255 nan 8.230 nan 0.000 0.435 839 A N -0.426 122.357 122.820 -0.062 0.000 1.902 839 A HA -0.199 4.124 4.320 0.006 0.000 0.217 839 A C 2.407 179.961 177.584 -0.049 0.000 1.181 839 A CA 1.632 53.653 52.037 -0.026 0.000 0.623 839 A CB -0.496 18.495 19.000 -0.014 0.000 0.818 839 A HN 0.489 nan 8.150 nan 0.000 0.443 840 R N -0.685 119.767 120.500 -0.080 0.000 2.081 840 R HA -0.056 4.288 4.340 0.006 0.000 0.235 840 R C 1.972 178.185 176.300 -0.144 0.000 1.131 840 R CA 1.570 57.615 56.100 -0.091 0.000 0.960 840 R CB -0.520 29.731 30.300 -0.082 0.000 0.856 840 R HN 0.563 nan 8.270 nan 0.000 0.436 841 I N 0.231 120.656 120.570 -0.242 0.000 2.226 841 I HA -0.258 3.916 4.170 0.006 0.000 0.245 841 I C 2.277 178.308 176.117 -0.143 0.000 1.100 841 I CA 1.077 62.194 61.300 -0.305 0.000 1.374 841 I CB -0.195 37.533 38.000 -0.454 0.000 1.057 841 I HN -0.043 nan 8.210 nan 0.000 0.413 842 V N -0.195 119.671 119.914 -0.080 0.000 2.343 842 V HA -0.353 3.771 4.120 0.006 0.000 0.247 842 V C 2.504 178.579 176.094 -0.032 0.000 1.051 842 V CA 2.009 64.296 62.300 -0.021 0.000 1.036 842 V CB -0.439 31.419 31.823 0.057 0.000 0.654 842 V HN 0.661 nan 8.190 nan 0.000 0.451 843 C N 0.521 119.800 119.300 -0.035 0.000 2.457 843 C HA 0.058 4.522 4.460 0.006 0.000 0.278 843 C C 2.905 177.879 174.990 -0.028 0.000 1.309 843 C CA 0.678 59.681 59.018 -0.025 0.000 1.735 843 C CB -1.415 26.313 27.740 -0.020 0.000 1.992 843 C HN 0.626 nan 8.230 nan 0.000 0.493 844 G N -0.308 108.468 108.800 -0.039 0.000 2.402 844 G HA2 -0.128 3.836 3.960 0.006 0.000 0.216 844 G HA3 -0.128 3.836 3.960 0.006 0.000 0.216 844 G C 1.772 176.662 174.900 -0.017 0.000 1.162 844 G CA 1.586 46.670 45.100 -0.026 0.000 0.777 844 G HN 0.530 nan 8.290 nan 0.000 0.539 845 T N 0.767 115.304 114.554 -0.028 0.000 2.904 845 T HA -0.038 4.316 4.350 0.006 0.000 0.267 845 T C 2.510 177.196 174.700 -0.023 0.000 1.059 845 T CA 0.864 62.953 62.100 -0.019 0.000 1.137 845 T CB -0.084 68.769 68.868 -0.026 0.000 0.879 845 T HN 0.048 nan 8.240 nan 0.000 0.467 846 V N 1.748 121.643 119.914 -0.032 0.000 2.343 846 V HA -0.184 3.940 4.120 0.006 0.000 0.247 846 V C 2.437 178.533 176.094 0.003 0.000 1.051 846 V CA 1.750 64.030 62.300 -0.033 0.000 1.036 846 V CB -0.539 31.265 31.823 -0.032 0.000 0.654 846 V HN 0.489 nan 8.190 nan 0.000 0.451 847 M N -0.321 119.279 119.600 -0.001 0.000 2.159 847 M HA -0.145 4.338 4.480 0.006 0.000 0.263 847 M C 2.124 178.431 176.300 0.011 0.000 1.063 847 M CA 2.019 57.319 55.300 0.000 0.000 1.110 847 M CB -0.248 32.339 32.600 -0.022 0.000 1.374 847 M HN 0.359 nan 8.290 nan 0.000 0.411 848 A N 0.130 122.959 122.820 0.014 0.000 1.877 848 A HA -0.064 4.259 4.320 0.006 0.000 0.216 848 A C 2.269 179.886 177.584 0.055 0.000 1.186 848 A CA 1.844 53.896 52.037 0.026 0.000 0.620 848 A CB -1.690 17.325 19.000 0.024 0.000 0.822 848 A HN 0.612 nan 8.150 nan 0.000 0.443 849 G N -0.508 108.337 108.800 0.076 0.000 2.440 849 G HA2 -0.215 3.749 3.960 0.006 0.000 0.218 849 G HA3 -0.215 3.749 3.960 0.006 0.000 0.218 849 G C 1.409 176.491 174.900 0.302 0.000 1.154 849 G CA 1.040 46.264 45.100 0.206 0.000 0.767 849 G HN 0.491 nan 8.290 nan 0.000 0.552 850 E N 0.301 120.604 120.200 0.172 0.000 2.051 850 E HA -0.034 4.320 4.350 0.006 0.000 0.192 850 E C 2.626 179.243 176.600 0.028 0.000 0.991 850 E CA 0.276 56.736 56.400 0.100 0.000 0.799 850 E CB -0.445 29.294 29.700 0.066 0.000 0.748 850 E HN 0.391 nan 8.360 nan 0.000 0.449 851 L N 0.643 121.880 121.223 0.024 0.000 1.989 851 L HA -0.229 4.115 4.340 0.006 0.000 0.211 851 L C 2.711 179.580 176.870 -0.002 0.000 1.071 851 L CA 1.553 56.395 54.840 0.003 0.000 0.749 851 L CB -0.409 41.651 42.059 0.002 0.000 0.890 851 L HN 0.150 nan 8.230 nan 0.000 0.431 852 S N -0.374 115.334 115.700 0.013 0.000 2.356 852 S HA -0.199 4.275 4.470 0.006 0.000 0.223 852 S C 1.853 176.433 174.600 -0.034 0.000 1.032 852 S CA 1.465 59.667 58.200 0.003 0.000 1.005 852 S CB -0.251 62.965 63.200 0.027 0.000 0.867 852 S HN 0.312 nan 8.310 nan 0.000 0.449 853 L N 1.494 122.667 121.223 -0.083 0.000 2.093 853 L HA 0.098 4.442 4.340 0.006 0.000 0.208 853 L C 2.183 178.973 176.870 -0.135 0.000 1.085 853 L CA 1.815 56.541 54.840 -0.190 0.000 0.755 853 L CB -0.702 41.038 42.059 -0.531 0.000 0.904 853 L HN 0.309 nan 8.230 nan 0.000 0.435 854 M N -0.752 118.790 119.600 -0.097 0.000 2.175 854 M HA -0.055 4.429 4.480 0.006 0.000 0.264 854 M C 2.379 178.654 176.300 -0.041 0.000 1.063 854 M CA 1.493 56.756 55.300 -0.062 0.000 1.119 854 M CB -1.523 31.054 32.600 -0.038 0.000 1.377 854 M HN 0.430 nan 8.290 nan 0.000 0.415 855 A N 0.365 123.165 122.820 -0.034 0.000 1.902 855 A HA 0.014 4.338 4.320 0.006 0.000 0.217 855 A C 2.417 179.986 177.584 -0.026 0.000 1.181 855 A CA 1.997 54.020 52.037 -0.023 0.000 0.623 855 A CB -0.820 18.171 19.000 -0.015 0.000 0.818 855 A HN 0.467 nan 8.150 nan 0.000 0.443 856 A N -0.569 122.230 122.820 -0.036 0.000 1.969 856 A HA 0.055 4.378 4.320 0.006 0.000 0.218 856 A C 2.131 179.694 177.584 -0.036 0.000 1.169 856 A CA 1.362 53.379 52.037 -0.034 0.000 0.635 856 A CB -0.464 18.511 19.000 -0.041 0.000 0.810 856 A HN 0.464 nan 8.150 nan 0.000 0.445 857 L N -1.150 120.046 121.223 -0.045 0.000 2.131 857 L HA -0.067 4.277 4.340 0.006 0.000 0.206 857 L C 3.003 179.857 176.870 -0.027 0.000 1.087 857 L CA 0.872 55.688 54.840 -0.040 0.000 0.767 857 L CB -0.372 41.657 42.059 -0.050 0.000 0.917 857 L HN 0.406 nan 8.230 nan 0.000 0.441 858 A N 0.119 122.924 122.820 -0.024 0.000 1.968 858 A HA 0.158 4.482 4.320 0.006 0.000 0.217 858 A C 1.552 179.128 177.584 -0.013 0.000 1.169 858 A CA 0.956 52.984 52.037 -0.016 0.000 0.638 858 A CB -0.454 18.539 19.000 -0.012 0.000 0.812 858 A HN 0.326 nan 8.150 nan 0.000 0.446 859 A N 0.000 122.812 122.820 -0.014 0.000 2.254 859 A HA 0.000 4.324 4.320 0.006 0.000 0.244 859 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 859 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 859 A HN 0.000 nan 8.150 nan 0.000 0.486