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 3la6_1_B DATA FIRST_RESID 450 DATA SEQUENCE NRGIESPQVL EEHGISVYAS IPLSEWQKAR DSVXXXXXXX XXXQSQLLAV DATA SEQUENCE GNPTDLAIEA IRSLRTSLHF AMMQAQNNVL MMTGVSPSIG MTFVCANLAA DATA SEQUENCE VISQTNKRVL LIDCDMRKGY THELLGTNNV NGLSEILIGQ GDITTAAKPT DATA SEQUENCE SIAKFDLIPR GQVPPNPSEL LMSERFAELV NWASKNYDLV LIDTPPILAV DATA SEQUENCE TDAAIVGRHV GTTLMVARYA VNTLKEVETS LSRFEQNGIP VKGVILNSIF DATA SEQUENCE RRASAYQDYG YYEYEYKSDA 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 450 N HA 0.000 nan 4.740 nan 0.000 0.220 450 N C 0.000 175.484 175.510 -0.043 0.000 1.280 450 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 450 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 451 R N -0.007 120.461 120.500 -0.053 0.000 2.867 451 R HA 0.706 5.045 4.340 -0.002 0.000 0.268 451 R C -0.335 175.923 176.300 -0.071 0.000 1.014 451 R CA -0.889 55.178 56.100 -0.054 0.000 0.946 451 R CB 1.359 31.627 30.300 -0.053 0.000 1.208 451 R HN 0.286 nan 8.270 nan 0.000 0.477 452 G N 1.625 110.377 108.800 -0.080 0.000 2.272 452 G HA2 0.142 4.101 3.960 -0.002 0.000 0.247 452 G HA3 0.142 4.101 3.960 -0.002 0.000 0.247 452 G C 0.297 175.101 174.900 -0.160 0.000 1.272 452 G CA -0.293 44.739 45.100 -0.113 0.000 0.921 452 G HN 0.399 nan 8.290 nan 0.000 0.495 453 I N 1.659 122.138 120.570 -0.151 0.000 2.821 453 I HA -0.053 4.116 4.170 -0.002 0.000 0.294 453 I C 1.146 177.108 176.117 -0.258 0.000 1.210 453 I CA 0.687 61.908 61.300 -0.131 0.000 1.430 453 I CB 0.577 38.552 38.000 -0.042 0.000 1.356 453 I HN 0.673 nan 8.210 nan 0.000 0.563 454 E N 2.578 122.704 120.200 -0.124 0.000 2.473 454 E HA 0.152 4.501 4.350 -0.002 0.000 0.204 454 E C 0.108 176.920 176.600 0.354 0.000 0.994 454 E CA 0.022 56.415 56.400 -0.013 0.000 0.945 454 E CB 0.716 30.423 29.700 0.010 0.000 0.990 454 E HN 0.571 nan 8.360 nan 0.000 0.493 455 S N -0.323 115.505 115.700 0.213 0.000 2.536 455 S HA 0.254 4.723 4.470 -0.002 0.000 0.271 455 S C -2.396 172.285 174.600 0.135 0.000 1.134 455 S CA -1.502 56.825 58.200 0.212 0.000 0.897 455 S CB 1.185 64.465 63.200 0.133 0.000 1.094 455 S HN -0.244 nan 8.310 nan 0.000 0.473 456 P HA -0.045 nan 4.420 nan 0.000 0.220 456 P C 0.886 178.233 177.300 0.078 0.000 1.148 456 P CA 0.999 64.148 63.100 0.082 0.000 0.803 456 P CB 0.177 31.913 31.700 0.060 0.000 0.782 457 Q N -0.782 119.066 119.800 0.080 0.000 2.170 457 Q HA -0.099 4.240 4.340 -0.002 0.000 0.203 457 Q C 2.105 178.153 176.000 0.081 0.000 0.976 457 Q CA 1.089 56.937 55.803 0.074 0.000 0.858 457 Q CB -1.315 27.466 28.738 0.072 0.000 0.907 457 Q HN 0.071 nan 8.270 nan 0.000 0.433 458 V N 0.537 120.495 119.914 0.073 0.000 2.252 458 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 458 V C 2.057 178.215 176.094 0.106 0.000 1.056 458 V CA 1.861 64.205 62.300 0.074 0.000 1.022 458 V CB -0.555 31.279 31.823 0.017 0.000 0.641 458 V HN 0.338 nan 8.190 nan 0.000 0.445 459 L N -0.686 120.583 121.223 0.077 0.000 1.976 459 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 459 L C 2.581 179.523 176.870 0.120 0.000 1.071 459 L CA 1.970 56.860 54.840 0.083 0.000 0.746 459 L CB -0.645 41.457 42.059 0.072 0.000 0.890 459 L HN 0.283 nan 8.230 nan 0.000 0.432 460 E N 0.117 120.376 120.200 0.098 0.000 2.130 460 E HA -0.276 4.073 4.350 -0.002 0.000 0.196 460 E C 2.039 178.688 176.600 0.082 0.000 0.998 460 E CA 1.455 57.904 56.400 0.083 0.000 0.806 460 E CB 0.049 29.786 29.700 0.062 0.000 0.738 460 E HN 0.379 nan 8.360 nan 0.000 0.459 461 E N -1.015 119.247 120.200 0.103 0.000 2.058 461 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 461 E C 1.610 178.216 176.600 0.010 0.000 0.997 461 E CA 1.343 57.785 56.400 0.069 0.000 0.801 461 E CB -0.080 29.691 29.700 0.118 0.000 0.746 461 E HN 0.418 nan 8.360 nan 0.000 0.450 462 H N -1.764 117.319 119.070 0.021 0.000 2.547 462 H HA 0.153 4.708 4.556 -0.002 0.000 0.266 462 H C 1.084 176.428 175.328 0.028 0.000 0.988 462 H CA 0.879 56.940 56.048 0.022 0.000 1.147 462 H CB 0.750 30.525 29.762 0.021 0.000 1.365 462 H HN 0.344 nan 8.280 nan 0.000 0.589 463 G N 0.129 108.992 108.800 0.106 0.000 2.179 463 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 463 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 463 G C 0.167 175.121 174.900 0.089 0.000 0.990 463 G CA -0.110 45.036 45.100 0.077 0.000 0.646 463 G HN 0.282 nan 8.290 nan 0.000 0.517 464 I N 3.307 123.941 120.570 0.106 0.000 2.363 464 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 464 I C 1.012 177.191 176.117 0.104 0.000 1.075 464 I CA -0.041 61.320 61.300 0.102 0.000 1.333 464 I CB 1.150 39.207 38.000 0.096 0.000 1.415 464 I HN 0.301 nan 8.210 nan 0.000 0.502 465 S N 5.894 121.667 115.700 0.123 0.000 2.481 465 S HA 0.319 4.788 4.470 -0.002 0.000 0.276 465 S C -0.151 174.551 174.600 0.169 0.000 1.247 465 S CA -0.932 57.346 58.200 0.131 0.000 1.053 465 S CB 0.960 64.253 63.200 0.156 0.000 0.925 465 S HN 0.322 nan 8.310 nan 0.000 0.491 466 V N 5.080 125.056 119.914 0.105 0.000 2.372 466 V HA 0.119 4.238 4.120 -0.002 0.000 0.261 466 V C 0.397 176.547 176.094 0.093 0.000 1.055 466 V CA -0.288 62.081 62.300 0.115 0.000 0.930 466 V CB -0.714 31.157 31.823 0.080 0.000 1.031 466 V HN 0.980 nan 8.190 nan 0.000 0.479 467 Y N 3.351 123.676 120.300 0.042 0.000 2.395 467 Y HA 0.336 4.885 4.550 -0.002 0.000 0.293 467 Y C 1.221 177.145 175.900 0.041 0.000 1.123 467 Y CA 1.045 59.169 58.100 0.041 0.000 1.227 467 Y CB 0.512 38.995 38.460 0.038 0.000 1.012 467 Y HN 0.711 nan 8.280 nan 0.000 0.552 468 A N -1.361 121.555 122.820 0.160 0.000 2.605 468 A HA 0.642 4.961 4.320 -0.002 0.000 0.294 468 A C -0.968 176.671 177.584 0.091 0.000 1.062 468 A CA -0.669 51.434 52.037 0.110 0.000 0.682 468 A CB 0.826 19.898 19.000 0.120 0.000 1.278 468 A HN -0.138 nan 8.150 nan 0.000 0.410 469 S N 1.251 116.997 115.700 0.078 0.000 2.542 469 S HA 0.428 4.897 4.470 -0.002 0.000 0.245 469 S C -0.583 174.058 174.600 0.069 0.000 1.325 469 S CA -0.165 58.068 58.200 0.056 0.000 1.176 469 S CB -0.031 63.203 63.200 0.057 0.000 1.045 469 S HN 0.500 nan 8.310 nan 0.000 0.481 470 I N 4.505 125.112 120.570 0.061 0.000 2.396 470 I HA 0.250 4.419 4.170 -0.002 0.000 0.289 470 I C -2.175 173.955 176.117 0.022 0.000 1.056 470 I CA -1.996 59.358 61.300 0.091 0.000 1.365 470 I CB 0.637 38.734 38.000 0.162 0.000 1.407 470 I HN 0.266 nan 8.210 nan 0.000 0.509 471 P HA 0.089 nan 4.420 nan 0.000 0.273 471 P C -0.550 176.749 177.300 -0.001 0.000 1.250 471 P CA -0.571 62.501 63.100 -0.046 0.000 0.793 471 P CB 0.633 32.398 31.700 0.109 0.000 1.011 472 L N 0.900 122.113 121.223 -0.017 0.000 2.315 472 L HA 0.196 4.535 4.340 -0.002 0.000 0.283 472 L C 0.384 177.287 176.870 0.055 0.000 1.089 472 L CA -0.057 54.792 54.840 0.014 0.000 0.833 472 L CB 0.130 42.223 42.059 0.057 0.000 1.170 472 L HN 0.285 nan 8.230 nan 0.000 0.442 473 S N 4.018 119.759 115.700 0.069 0.000 2.422 473 S HA 0.119 4.588 4.470 -0.002 0.000 0.283 473 S C 1.011 175.703 174.600 0.153 0.000 1.163 473 S CA -0.592 57.698 58.200 0.149 0.000 1.054 473 S CB 0.593 63.938 63.200 0.240 0.000 0.967 473 S HN 0.749 nan 8.310 nan 0.000 0.499 474 E N 3.520 123.811 120.200 0.152 0.000 2.268 474 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 474 E C 1.157 177.863 176.600 0.176 0.000 0.995 474 E CA 0.647 57.122 56.400 0.125 0.000 0.836 474 E CB -0.062 29.694 29.700 0.093 0.000 0.763 474 E HN 0.984 nan 8.360 nan 0.000 0.491 475 W N 1.805 123.132 121.300 0.046 0.000 2.381 475 W HA -0.181 4.479 4.660 -0.001 0.000 0.301 475 W C 2.291 178.845 176.519 0.058 0.000 1.205 475 W CA 1.133 58.509 57.345 0.052 0.000 1.285 475 W CB 0.151 29.649 29.460 0.065 0.000 1.133 475 W HN -0.015 nan 8.180 nan 0.000 0.521 476 Q N 0.733 120.846 119.800 0.522 0.000 1.990 476 Q HA -0.238 4.100 4.340 -0.002 0.000 0.200 476 Q C 2.187 178.266 176.000 0.133 0.000 0.980 476 Q CA 1.888 57.922 55.803 0.386 0.000 0.832 476 Q CB -0.883 28.066 28.738 0.351 0.000 0.897 476 Q HN 0.350 nan 8.270 nan 0.000 0.427 477 K N 0.024 120.474 120.400 0.084 0.000 2.089 477 K HA -0.221 4.098 4.320 -0.002 0.000 0.210 477 K C 1.924 178.514 176.600 -0.016 0.000 1.048 477 K CA 1.543 57.841 56.287 0.018 0.000 0.926 477 K CB -0.098 32.408 32.500 0.010 0.000 0.714 477 K HN 0.183 nan 8.250 nan 0.000 0.448 478 A N 0.883 123.678 122.820 -0.043 0.000 1.873 478 A HA -0.110 4.209 4.320 -0.002 0.000 0.215 478 A C 2.008 179.501 177.584 -0.152 0.000 1.186 478 A CA 1.264 53.236 52.037 -0.107 0.000 0.616 478 A CB -0.364 18.544 19.000 -0.154 0.000 0.823 478 A HN 0.281 nan 8.150 nan 0.000 0.442 479 R N -0.630 119.742 120.500 -0.214 0.000 2.307 479 R HA -0.040 4.299 4.340 -0.002 0.000 0.199 479 R C 0.532 176.789 176.300 -0.071 0.000 1.000 479 R CA 0.930 56.900 56.100 -0.215 0.000 1.023 479 R CB -0.020 30.041 30.300 -0.399 0.000 0.908 479 R HN 0.495 nan 8.270 nan 0.000 0.473 480 D N -0.740 119.645 120.400 -0.026 0.000 2.323 480 D HA 0.016 4.655 4.640 -0.002 0.000 0.218 480 D C 0.231 176.526 176.300 -0.008 0.000 0.973 480 D CA 0.772 54.779 54.000 0.011 0.000 0.890 480 D CB 0.253 41.073 40.800 0.034 0.000 1.011 480 D HN -0.149 nan 8.370 nan 0.000 0.499 481 S N 1.181 116.865 115.700 -0.027 0.000 4.139 481 S HA 0.289 4.758 4.470 -0.002 0.000 0.215 481 S C 0.180 174.757 174.600 -0.039 0.000 1.390 481 S CA -0.293 57.889 58.200 -0.030 0.000 0.885 481 S CB 0.137 63.317 63.200 -0.033 0.000 1.560 481 S HN -0.083 nan 8.310 nan 0.000 0.449 494 S N -0.884 114.903 115.700 0.145 0.000 3.576 494 S HA 0.300 4.769 4.470 -0.002 0.000 0.321 494 S C -0.938 173.730 174.600 0.114 0.000 1.174 494 S CA -0.773 57.500 58.200 0.122 0.000 1.102 494 S CB 0.642 63.923 63.200 0.135 0.000 1.467 494 S HN 0.445 nan 8.310 nan 0.000 0.701 495 Q N 0.925 120.817 119.800 0.152 0.000 2.620 495 Q HA 0.561 4.900 4.340 -0.002 0.000 0.333 495 Q C -1.066 175.038 176.000 0.173 0.000 1.017 495 Q CA -0.289 55.598 55.803 0.140 0.000 0.962 495 Q CB -0.492 28.325 28.738 0.131 0.000 1.297 495 Q HN 0.481 nan 8.270 nan 0.000 0.419 496 L N 0.033 121.347 121.223 0.151 0.000 3.420 496 L HA -0.294 4.045 4.340 -0.002 0.000 0.503 496 L C 0.439 177.343 176.870 0.057 0.000 1.003 496 L CA 0.082 54.982 54.840 0.100 0.000 1.060 496 L CB 0.266 42.349 42.059 0.041 0.000 0.704 496 L HN 0.468 nan 8.230 nan 0.000 0.756 497 L N 5.331 126.558 121.223 0.007 0.000 2.042 497 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 497 L C 2.336 179.037 176.870 -0.281 0.000 1.076 497 L CA 2.538 57.251 54.840 -0.212 0.000 0.749 497 L CB -0.491 41.535 42.059 -0.055 0.000 0.893 497 L HN 0.885 nan 8.230 nan 0.000 0.432 498 A N -1.686 121.027 122.820 -0.179 0.000 2.076 498 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 498 A C 2.131 179.643 177.584 -0.118 0.000 1.160 498 A CA 2.075 54.025 52.037 -0.145 0.000 0.653 498 A CB -0.711 18.221 19.000 -0.113 0.000 0.801 498 A HN 0.362 nan 8.150 nan 0.000 0.455 499 V N -1.427 118.427 119.914 -0.100 0.000 2.627 499 V HA 0.064 4.183 4.120 -0.002 0.000 0.239 499 V C 2.752 178.793 176.094 -0.089 0.000 1.077 499 V CA 1.208 63.474 62.300 -0.057 0.000 1.103 499 V CB -1.164 30.661 31.823 0.003 0.000 0.802 499 V HN 0.505 nan 8.190 nan 0.000 0.482 500 G N 0.411 109.131 108.800 -0.132 0.000 2.446 500 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 500 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 500 G C 0.791 175.447 174.900 -0.407 0.000 1.168 500 G CA 1.229 46.248 45.100 -0.134 0.000 0.771 500 G HN 0.517 nan 8.290 nan 0.000 0.551 501 N N -0.407 117.818 118.700 -0.792 0.000 2.707 501 N HA 0.340 5.079 4.740 -0.002 0.000 0.249 501 N C -2.273 172.994 175.510 -0.405 0.000 1.299 501 N CA -1.730 50.900 53.050 -0.700 0.000 0.769 501 N CB 1.765 39.429 38.487 -1.372 0.000 1.236 501 N HN -0.141 nan 8.380 nan 0.000 0.524 502 P HA -0.012 nan 4.420 nan 0.000 0.229 502 P C 0.987 178.226 177.300 -0.102 0.000 1.160 502 P CA 0.972 63.984 63.100 -0.147 0.000 0.777 502 P CB 0.158 31.801 31.700 -0.095 0.000 0.814 503 T N -4.986 109.512 114.554 -0.093 0.000 3.055 503 T HA -0.043 4.306 4.350 -0.002 0.000 0.265 503 T C 0.863 175.543 174.700 -0.032 0.000 1.111 503 T CA -0.068 62.006 62.100 -0.043 0.000 1.118 503 T CB -0.860 67.995 68.868 -0.022 0.000 0.909 503 T HN 0.027 nan 8.240 nan 0.000 0.501 504 D N 1.166 121.522 120.400 -0.073 0.000 2.629 504 D HA -0.035 4.604 4.640 -0.002 0.000 0.228 504 D C 1.247 177.557 176.300 0.017 0.000 1.127 504 D CA 0.120 54.100 54.000 -0.033 0.000 0.855 504 D CB 0.633 41.385 40.800 -0.081 0.000 1.180 504 D HN 0.222 nan 8.370 nan 0.000 0.484 505 L N 3.501 124.758 121.223 0.056 0.000 2.127 505 L HA -0.222 4.117 4.340 -0.002 0.000 0.211 505 L C 2.536 179.460 176.870 0.090 0.000 1.089 505 L CA 1.271 56.157 54.840 0.077 0.000 0.757 505 L CB -0.324 41.795 42.059 0.100 0.000 0.899 505 L HN 0.487 nan 8.230 nan 0.000 0.434 506 A N 0.275 123.161 122.820 0.109 0.000 1.902 506 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 506 A C 2.121 179.759 177.584 0.089 0.000 1.181 506 A CA 1.345 53.472 52.037 0.151 0.000 0.623 506 A CB -0.400 18.759 19.000 0.265 0.000 0.818 506 A HN 0.265 nan 8.150 nan 0.000 0.443 507 I N 0.078 120.665 120.570 0.029 0.000 2.315 507 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 507 I C 2.271 178.382 176.117 -0.010 0.000 1.117 507 I CA 1.083 62.366 61.300 -0.028 0.000 1.404 507 I CB -1.467 36.488 38.000 -0.074 0.000 1.071 507 I HN 0.324 nan 8.210 nan 0.000 0.419 508 E N 1.027 121.234 120.200 0.012 0.000 2.110 508 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 508 E C 2.315 178.931 176.600 0.027 0.000 0.988 508 E CA 1.351 57.762 56.400 0.018 0.000 0.804 508 E CB -0.065 29.654 29.700 0.031 0.000 0.745 508 E HN 0.451 nan 8.360 nan 0.000 0.458 509 A N 0.905 123.753 122.820 0.047 0.000 1.930 509 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 509 A C 2.297 179.910 177.584 0.049 0.000 1.175 509 A CA 0.790 52.863 52.037 0.060 0.000 0.627 509 A CB -0.507 18.548 19.000 0.091 0.000 0.815 509 A HN 0.159 nan 8.150 nan 0.000 0.443 510 I N -0.922 119.668 120.570 0.033 0.000 2.315 510 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 510 I C 2.730 178.847 176.117 0.000 0.000 1.117 510 I CA 1.065 62.369 61.300 0.008 0.000 1.404 510 I CB -0.220 37.754 38.000 -0.043 0.000 1.071 510 I HN 0.289 nan 8.210 nan 0.000 0.419 511 R N 0.044 120.541 120.500 -0.005 0.000 2.096 511 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 511 R C 2.446 178.751 176.300 0.009 0.000 1.127 511 R CA 1.618 57.714 56.100 -0.007 0.000 0.968 511 R CB -0.265 30.027 30.300 -0.012 0.000 0.861 511 R HN 0.286 nan 8.270 nan 0.000 0.440 512 S N 1.179 116.890 115.700 0.018 0.000 2.368 512 S HA -0.128 4.341 4.470 -0.002 0.000 0.225 512 S C 1.772 176.402 174.600 0.051 0.000 1.030 512 S CA 0.890 59.104 58.200 0.024 0.000 0.999 512 S CB -0.204 63.011 63.200 0.026 0.000 0.844 512 S HN 0.173 nan 8.310 nan 0.000 0.459 513 L N 2.347 123.609 121.223 0.065 0.000 2.046 513 L HA 0.006 4.345 4.340 -0.002 0.000 0.208 513 L C 2.340 179.267 176.870 0.094 0.000 1.077 513 L CA 1.680 56.580 54.840 0.100 0.000 0.747 513 L CB -0.561 41.547 42.059 0.082 0.000 0.896 513 L HN 0.157 nan 8.230 nan 0.000 0.432 514 R N -1.212 119.320 120.500 0.055 0.000 2.091 514 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 514 R C 1.934 178.292 176.300 0.097 0.000 1.136 514 R CA 2.044 58.176 56.100 0.054 0.000 0.959 514 R CB -0.449 29.862 30.300 0.018 0.000 0.856 514 R HN 0.436 nan 8.270 nan 0.000 0.437 515 T N 0.166 114.765 114.554 0.076 0.000 2.746 515 T HA -0.071 4.278 4.350 -0.002 0.000 0.267 515 T C 1.940 176.722 174.700 0.138 0.000 1.039 515 T CA 1.645 63.788 62.100 0.072 0.000 1.142 515 T CB -0.144 68.733 68.868 0.015 0.000 0.866 515 T HN 0.268 nan 8.240 nan 0.000 0.444 516 S N 1.203 116.996 115.700 0.155 0.000 2.368 516 S HA 0.016 4.485 4.470 -0.002 0.000 0.224 516 S C 1.958 176.760 174.600 0.337 0.000 1.029 516 S CA 0.655 59.002 58.200 0.246 0.000 0.988 516 S CB -0.415 62.961 63.200 0.292 0.000 0.838 516 S HN 0.181 nan 8.310 nan 0.000 0.462 517 L N 1.291 122.654 121.223 0.235 0.000 2.017 517 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 517 L C 2.426 179.382 176.870 0.144 0.000 1.073 517 L CA 1.643 56.569 54.840 0.142 0.000 0.745 517 L CB -0.649 41.451 42.059 0.069 0.000 0.894 517 L HN 0.406 nan 8.230 nan 0.000 0.432 518 H N -1.163 117.960 119.070 0.089 0.000 2.321 518 H HA -0.307 4.248 4.556 -0.002 0.000 0.295 518 H C 2.212 177.604 175.328 0.106 0.000 1.102 518 H CA 2.608 58.701 56.048 0.075 0.000 1.266 518 H CB -0.310 29.497 29.762 0.075 0.000 1.363 518 H HN 0.406 nan 8.280 nan 0.000 0.492 519 F N 0.777 120.850 119.950 0.205 0.000 2.084 519 F HA -0.085 4.441 4.527 -0.002 0.000 0.296 519 F C 2.753 178.600 175.800 0.078 0.000 1.111 519 F CA 1.709 59.793 58.000 0.140 0.000 1.224 519 F CB -0.535 38.536 39.000 0.119 0.000 0.991 519 F HN 0.199 nan 8.300 nan 0.000 0.471 520 A N 0.393 123.286 122.820 0.121 0.000 1.978 520 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 520 A C 2.241 179.754 177.584 -0.117 0.000 1.170 520 A CA 2.011 54.048 52.037 0.001 0.000 0.636 520 A CB -0.702 18.369 19.000 0.118 0.000 0.810 520 A HN 0.563 nan 8.150 nan 0.000 0.448 521 M N -2.031 117.505 119.600 -0.107 0.000 2.325 521 M HA 0.136 4.615 4.480 -0.002 0.000 0.265 521 M C 2.177 178.377 176.300 -0.166 0.000 1.094 521 M CA 1.033 56.253 55.300 -0.132 0.000 1.161 521 M CB -0.145 32.380 32.600 -0.125 0.000 1.358 521 M HN 0.336 nan 8.290 nan 0.000 0.446 522 M N -0.217 119.261 119.600 -0.203 0.000 2.619 522 M HA -0.137 4.342 4.480 -0.002 0.000 0.251 522 M C 1.999 178.177 176.300 -0.203 0.000 1.106 522 M CA 0.976 56.161 55.300 -0.192 0.000 1.086 522 M CB -0.077 32.406 32.600 -0.194 0.000 1.465 522 M HN 0.333 nan 8.290 nan 0.000 0.506 523 Q N -0.145 119.484 119.800 -0.285 0.000 2.204 523 Q HA -0.007 4.332 4.340 -0.002 0.000 0.198 523 Q C 1.761 177.646 176.000 -0.192 0.000 0.946 523 Q CA 1.130 56.736 55.803 -0.328 0.000 0.859 523 Q CB 0.208 28.619 28.738 -0.546 0.000 0.946 523 Q HN 0.509 nan 8.270 nan 0.000 0.474 524 A N -0.142 122.583 122.820 -0.159 0.000 2.178 524 A HA -0.001 4.318 4.320 -0.002 0.000 0.211 524 A C 0.658 178.188 177.584 -0.090 0.000 1.157 524 A CA 0.184 52.156 52.037 -0.109 0.000 0.780 524 A CB 0.186 19.126 19.000 -0.099 0.000 0.828 524 A HN 0.479 nan 8.150 nan 0.000 0.476 525 Q N -0.884 118.856 119.800 -0.099 0.000 2.463 525 Q HA -0.226 4.113 4.340 -0.002 0.000 0.299 525 Q C -0.698 175.261 176.000 -0.068 0.000 1.353 525 Q CA 1.194 56.948 55.803 -0.081 0.000 0.828 525 Q CB -1.788 26.911 28.738 -0.066 0.000 1.157 525 Q HN 0.870 nan 8.270 nan 0.000 0.436 526 N N 0.065 118.720 118.700 -0.075 0.000 2.455 526 N HA 0.191 4.930 4.740 -0.002 0.000 0.285 526 N C 0.350 175.817 175.510 -0.072 0.000 1.080 526 N CA -0.315 52.697 53.050 -0.062 0.000 0.932 526 N CB 0.663 39.121 38.487 -0.049 0.000 1.610 526 N HN 0.146 nan 8.380 nan 0.000 0.493 527 N N 2.210 120.871 118.700 -0.065 0.000 2.322 527 N HA 0.031 4.770 4.740 -0.002 0.000 0.194 527 N C -0.862 174.613 175.510 -0.059 0.000 1.126 527 N CA 0.093 53.101 53.050 -0.070 0.000 0.845 527 N CB 0.296 38.743 38.487 -0.066 0.000 0.976 527 N HN 0.166 nan 8.380 nan 0.000 0.475 528 V N 1.540 121.425 119.914 -0.048 0.000 2.439 528 V HA 0.427 4.546 4.120 -0.002 0.000 0.282 528 V C -0.189 175.882 176.094 -0.038 0.000 1.039 528 V CA -0.964 61.315 62.300 -0.035 0.000 0.913 528 V CB 1.148 32.962 31.823 -0.014 0.000 0.983 528 V HN 0.230 nan 8.190 nan 0.000 0.460 529 L N 5.504 126.704 121.223 -0.037 0.000 2.410 529 L HA 0.730 5.069 4.340 -0.002 0.000 0.270 529 L C -0.647 176.209 176.870 -0.024 0.000 0.983 529 L CA -0.427 54.386 54.840 -0.047 0.000 0.822 529 L CB 1.806 43.828 42.059 -0.063 0.000 1.285 529 L HN 0.786 nan 8.230 nan 0.000 0.409 530 M N 5.057 124.638 119.600 -0.031 0.000 2.336 530 M HA 0.546 5.024 4.480 -0.002 0.000 0.342 530 M C -1.359 174.923 176.300 -0.030 0.000 1.128 530 M CA -0.590 54.706 55.300 -0.007 0.000 1.016 530 M CB 1.663 34.265 32.600 0.004 0.000 1.665 530 M HN 0.806 nan 8.290 nan 0.000 0.445 531 M N 4.129 123.733 119.600 0.007 0.000 2.114 531 M HA 0.402 4.881 4.480 -0.002 0.000 0.332 531 M C -0.731 175.597 176.300 0.047 0.000 1.014 531 M CA 0.151 55.459 55.300 0.013 0.000 0.956 531 M CB 1.790 34.406 32.600 0.027 0.000 1.551 531 M HN 0.773 nan 8.290 nan 0.000 0.427 532 T N 2.233 116.813 114.554 0.044 0.000 2.883 532 T HA 0.973 5.322 4.350 -0.002 0.000 0.284 532 T C -0.582 174.182 174.700 0.108 0.000 1.041 532 T CA -0.490 61.673 62.100 0.105 0.000 1.007 532 T CB 1.462 70.435 68.868 0.176 0.000 1.220 532 T HN 0.773 nan 8.240 nan 0.000 0.552 533 G N -0.160 108.719 108.800 0.133 0.000 2.694 533 G HA2 0.534 4.493 3.960 -0.002 0.000 0.290 533 G HA3 0.534 4.493 3.960 -0.002 0.000 0.290 533 G C 0.450 175.421 174.900 0.118 0.000 1.386 533 G CA -0.367 44.801 45.100 0.114 0.000 0.872 533 G HN 0.601 nan 8.290 nan 0.000 0.475 534 V N 0.176 120.145 119.914 0.092 0.000 2.273 534 V HA 0.130 4.249 4.120 -0.002 0.000 0.242 534 V C 1.599 177.723 176.094 0.049 0.000 1.035 534 V CA 1.970 64.314 62.300 0.074 0.000 1.013 534 V CB -0.202 31.656 31.823 0.059 0.000 0.652 534 V HN 0.915 nan 8.190 nan 0.000 0.452 535 S N -0.769 114.957 115.700 0.043 0.000 2.667 535 S HA 0.657 5.126 4.470 -0.002 0.000 0.292 535 S C -3.156 171.463 174.600 0.032 0.000 1.126 535 S CA -1.637 56.580 58.200 0.028 0.000 0.881 535 S CB 2.006 65.216 63.200 0.017 0.000 1.132 535 S HN 0.101 nan 8.310 nan 0.000 0.492 536 P HA 0.336 nan 4.420 nan 0.000 0.272 536 P C -0.428 176.884 177.300 0.019 0.000 1.230 536 P CA 0.130 63.242 63.100 0.021 0.000 0.788 536 P CB 0.326 32.029 31.700 0.006 0.000 0.949 537 S N 0.029 115.743 115.700 0.022 0.000 3.608 537 S HA -0.165 4.304 4.470 -0.002 0.000 0.382 537 S C 0.816 175.432 174.600 0.027 0.000 0.945 537 S CA 0.886 59.098 58.200 0.020 0.000 1.256 537 S CB -2.093 61.105 63.200 -0.003 0.000 0.913 537 S HN 0.673 nan 8.310 nan 0.000 0.518 538 I N -3.124 117.474 120.570 0.046 0.000 4.181 538 I HA 0.556 4.725 4.170 -0.002 0.000 0.331 538 I C 1.277 177.428 176.117 0.056 0.000 1.312 538 I CA 0.304 61.632 61.300 0.047 0.000 1.146 538 I CB 0.533 38.566 38.000 0.055 0.000 1.074 538 I HN 0.567 nan 8.210 nan 0.000 0.402 539 G N 3.093 111.947 108.800 0.089 0.000 2.135 539 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.183 539 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.183 539 G C 0.781 175.824 174.900 0.237 0.000 1.004 539 G CA 0.330 45.521 45.100 0.151 0.000 0.677 539 G HN 0.517 nan 8.290 nan 0.000 0.512 540 M N -1.087 118.619 119.600 0.177 0.000 2.279 540 M HA 0.036 4.515 4.480 -0.002 0.000 0.264 540 M C 1.843 178.242 176.300 0.165 0.000 1.062 540 M CA 2.335 57.730 55.300 0.158 0.000 1.099 540 M CB -0.928 31.745 32.600 0.122 0.000 1.394 540 M HN 0.021 nan 8.290 nan 0.000 0.426 541 T N 0.838 115.513 114.554 0.202 0.000 2.896 541 T HA -0.018 4.331 4.350 -0.002 0.000 0.263 541 T C 1.321 176.126 174.700 0.176 0.000 1.050 541 T CA 1.285 63.496 62.100 0.186 0.000 1.140 541 T CB -0.466 68.556 68.868 0.257 0.000 0.877 541 T HN 0.509 nan 8.240 nan 0.000 0.457 542 F N 2.423 122.427 119.950 0.091 0.000 2.069 542 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 542 F C 2.170 178.004 175.800 0.056 0.000 1.113 542 F CA 1.158 59.203 58.000 0.075 0.000 1.214 542 F CB -0.655 38.400 39.000 0.091 0.000 0.978 542 F HN -0.106 nan 8.300 nan 0.000 0.474 543 V N -0.403 119.610 119.914 0.165 0.000 2.343 543 V HA -0.343 3.776 4.120 -0.002 0.000 0.247 543 V C 2.766 178.832 176.094 -0.047 0.000 1.051 543 V CA 1.785 64.105 62.300 0.033 0.000 1.036 543 V CB -1.188 30.734 31.823 0.165 0.000 0.654 543 V HN 0.731 nan 8.190 nan 0.000 0.451 544 C N 0.085 119.388 119.300 0.006 0.000 2.436 544 C HA -0.077 4.381 4.460 -0.002 0.000 0.277 544 C C 3.128 178.092 174.990 -0.043 0.000 1.241 544 C CA 0.974 59.987 59.018 -0.008 0.000 1.721 544 C CB -1.151 26.612 27.740 0.038 0.000 2.043 544 C HN 0.601 nan 8.230 nan 0.000 0.472 545 A N 0.441 123.249 122.820 -0.019 0.000 1.877 545 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 545 A C 1.839 179.385 177.584 -0.064 0.000 1.186 545 A CA 2.342 54.399 52.037 0.033 0.000 0.620 545 A CB -1.032 17.991 19.000 0.038 0.000 0.822 545 A HN 0.794 nan 8.150 nan 0.000 0.443 546 N N -0.660 117.928 118.700 -0.188 0.000 2.223 546 N HA -0.113 4.626 4.740 -0.002 0.000 0.185 546 N C 1.553 176.937 175.510 -0.211 0.000 1.016 546 N CA 1.213 54.115 53.050 -0.247 0.000 0.863 546 N CB -0.209 38.004 38.487 -0.457 0.000 0.983 546 N HN 0.418 nan 8.380 nan 0.000 0.429 547 L N 0.843 121.953 121.223 -0.188 0.000 2.027 547 L HA 0.024 4.363 4.340 -0.002 0.000 0.206 547 L C 2.065 178.800 176.870 -0.226 0.000 1.074 547 L CA 1.436 56.181 54.840 -0.159 0.000 0.745 547 L CB -0.910 41.086 42.059 -0.106 0.000 0.898 547 L HN 0.127 nan 8.230 nan 0.000 0.433 548 A N -0.324 122.301 122.820 -0.326 0.000 1.883 548 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 548 A C 2.472 179.592 177.584 -0.773 0.000 1.186 548 A CA 2.094 53.777 52.037 -0.589 0.000 0.624 548 A CB -1.303 17.214 19.000 -0.804 0.000 0.822 548 A HN 0.598 nan 8.150 nan 0.000 0.444 549 A N -0.813 121.614 122.820 -0.655 0.000 1.892 549 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 549 A C 2.271 179.737 177.584 -0.198 0.000 1.188 549 A CA 1.975 53.815 52.037 -0.329 0.000 0.631 549 A CB -1.083 17.873 19.000 -0.072 0.000 0.822 549 A HN 0.477 nan 8.150 nan 0.000 0.447 550 V N -0.042 119.767 119.914 -0.175 0.000 2.515 550 V HA -0.213 3.905 4.120 -0.002 0.000 0.250 550 V C 2.350 178.383 176.094 -0.102 0.000 1.058 550 V CA 1.893 64.124 62.300 -0.114 0.000 1.064 550 V CB -0.478 31.285 31.823 -0.099 0.000 0.675 550 V HN 0.575 nan 8.190 nan 0.000 0.461 551 I N 0.358 120.843 120.570 -0.141 0.000 2.286 551 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 551 I C 2.651 178.715 176.117 -0.088 0.000 1.104 551 I CA 1.567 62.805 61.300 -0.103 0.000 1.397 551 I CB -0.469 37.459 38.000 -0.121 0.000 1.072 551 I HN 0.463 nan 8.210 nan 0.000 0.417 552 S N 0.604 116.225 115.700 -0.133 0.000 2.399 552 S HA -0.250 4.219 4.470 -0.002 0.000 0.231 552 S C 1.855 176.443 174.600 -0.021 0.000 1.022 552 S CA 1.025 59.189 58.200 -0.061 0.000 0.983 552 S CB -0.557 62.616 63.200 -0.044 0.000 0.803 552 S HN 0.510 nan 8.310 nan 0.000 0.480 553 Q N 0.270 120.050 119.800 -0.033 0.000 2.500 553 Q HA 0.054 4.393 4.340 -0.002 0.000 0.213 553 Q C 0.976 176.968 176.000 -0.013 0.000 0.974 553 Q CA 1.082 56.875 55.803 -0.017 0.000 0.918 553 Q CB -0.293 28.430 28.738 -0.026 0.000 0.980 553 Q HN 0.513 nan 8.270 nan 0.000 0.505 554 T N 0.476 115.022 114.554 -0.013 0.000 3.163 554 T HA 0.046 4.395 4.350 -0.002 0.000 0.252 554 T C -0.170 174.534 174.700 0.007 0.000 1.056 554 T CA -0.144 61.954 62.100 -0.002 0.000 0.947 554 T CB -0.276 68.595 68.868 0.004 0.000 1.016 554 T HN 0.448 nan 8.240 nan 0.000 0.554 555 N N 2.149 120.853 118.700 0.006 0.000 2.648 555 N HA -0.158 4.581 4.740 -0.002 0.000 0.265 555 N C -1.154 174.364 175.510 0.013 0.000 1.100 555 N CA 0.670 53.726 53.050 0.011 0.000 0.715 555 N CB -0.448 38.044 38.487 0.008 0.000 0.881 555 N HN 0.260 nan 8.380 nan 0.000 0.548 556 K N 1.587 121.996 120.400 0.015 0.000 2.498 556 K HA 0.334 4.652 4.320 -0.002 0.000 0.254 556 K C -0.534 176.088 176.600 0.037 0.000 0.933 556 K CA -0.765 55.532 56.287 0.017 0.000 0.806 556 K CB 1.570 34.077 32.500 0.012 0.000 1.301 556 K HN 0.195 nan 8.250 nan 0.000 0.432 557 R N 1.573 122.106 120.500 0.055 0.000 2.210 557 R HA 0.259 4.598 4.340 -0.002 0.000 0.338 557 R C -0.276 176.176 176.300 0.255 0.000 1.062 557 R CA -0.349 55.834 56.100 0.139 0.000 0.902 557 R CB 0.562 30.888 30.300 0.043 0.000 1.050 557 R HN 0.197 nan 8.270 nan 0.000 0.461 558 V N 5.152 125.190 119.914 0.206 0.000 2.435 558 V HA 0.346 4.465 4.120 -0.002 0.000 0.290 558 V C -0.500 175.593 176.094 -0.002 0.000 1.030 558 V CA -0.937 61.399 62.300 0.060 0.000 0.881 558 V CB 1.611 33.357 31.823 -0.129 0.000 0.983 558 V HN 0.474 nan 8.190 nan 0.000 0.445 559 L N 5.728 126.766 121.223 -0.309 0.000 2.333 559 L HA 0.704 5.043 4.340 -0.002 0.000 0.280 559 L C -0.950 175.826 176.870 -0.157 0.000 1.004 559 L CA -0.426 54.120 54.840 -0.488 0.000 0.820 559 L CB 1.541 42.855 42.059 -1.242 0.000 1.247 559 L HN 0.646 nan 8.230 nan 0.000 0.416 560 L N 6.575 127.816 121.223 0.031 0.000 2.287 560 L HA 0.621 4.960 4.340 -0.002 0.000 0.287 560 L C -1.028 175.875 176.870 0.055 0.000 1.022 560 L CA -0.020 54.876 54.840 0.093 0.000 0.814 560 L CB 1.061 43.290 42.059 0.284 0.000 1.217 560 L HN 0.561 nan 8.230 nan 0.000 0.420 561 I N 4.423 125.025 120.570 0.054 0.000 2.339 561 I HA 0.257 4.425 4.170 -0.002 0.000 0.290 561 I C -0.459 175.725 176.117 0.111 0.000 0.994 561 I CA -0.519 60.831 61.300 0.083 0.000 1.191 561 I CB 1.354 39.409 38.000 0.093 0.000 1.343 561 I HN 0.534 nan 8.210 nan 0.000 0.458 562 D N 5.791 126.259 120.400 0.114 0.000 2.453 562 D HA 0.150 4.789 4.640 -0.002 0.000 0.223 562 D C 0.467 176.844 176.300 0.130 0.000 1.183 562 D CA -0.182 53.892 54.000 0.123 0.000 0.933 562 D CB 0.720 41.599 40.800 0.131 0.000 1.038 562 D HN 0.532 nan 8.370 nan 0.000 0.513 563 C N 2.403 121.781 119.300 0.130 0.000 2.576 563 C HA 0.069 4.527 4.460 -0.002 0.000 0.267 563 C C 0.851 175.884 174.990 0.072 0.000 1.364 563 C CA -0.372 58.710 59.018 0.107 0.000 1.723 563 C CB -0.994 26.813 27.740 0.112 0.000 1.778 563 C HN 0.515 nan 8.230 nan 0.000 0.572 564 D N 0.721 121.177 120.400 0.092 0.000 2.522 564 D HA 0.172 4.811 4.640 -0.002 0.000 0.218 564 D C 0.864 177.214 176.300 0.084 0.000 1.149 564 D CA 0.015 54.065 54.000 0.084 0.000 0.981 564 D CB 0.106 40.970 40.800 0.106 0.000 1.041 564 D HN 0.381 nan 8.370 nan 0.000 0.518 565 M N 2.295 121.929 119.600 0.057 0.000 2.691 565 M HA 0.023 4.502 4.480 -0.002 0.000 0.227 565 M C 0.140 176.467 176.300 0.044 0.000 1.120 565 M CA 0.386 55.716 55.300 0.051 0.000 1.034 565 M CB -0.002 32.615 32.600 0.029 0.000 1.675 565 M HN 0.100 nan 8.290 nan 0.000 0.514 566 R N -0.519 120.008 120.500 0.045 0.000 2.507 566 R HA 0.498 4.837 4.340 -0.002 0.000 0.298 566 R C -0.238 176.085 176.300 0.038 0.000 1.087 566 R CA -0.710 55.410 56.100 0.034 0.000 0.917 566 R CB 0.977 31.287 30.300 0.018 0.000 1.173 566 R HN 0.025 nan 8.270 nan 0.000 0.472 567 K N 0.509 120.933 120.400 0.041 0.000 2.925 567 K HA -0.138 4.180 4.320 -0.002 0.000 0.386 567 K C 0.740 177.383 176.600 0.072 0.000 0.550 567 K CA 1.257 57.556 56.287 0.021 0.000 1.700 567 K CB -1.492 30.998 32.500 -0.015 0.000 0.970 567 K HN 0.886 nan 8.250 nan 0.000 0.445 568 G N 1.663 110.546 108.800 0.138 0.000 2.134 568 G HA2 0.002 3.961 3.960 -0.002 0.000 0.246 568 G HA3 0.002 3.961 3.960 -0.002 0.000 0.246 568 G C 0.115 175.195 174.900 0.300 0.000 1.024 568 G CA 1.213 46.449 45.100 0.227 0.000 0.895 568 G HN 0.641 nan 8.290 nan 0.000 0.420 569 Y N -0.497 119.780 120.300 -0.037 0.000 2.742 569 Y HA 0.255 4.804 4.550 -0.002 0.000 0.248 569 Y C 1.709 177.404 175.900 -0.341 0.000 1.132 569 Y CA 0.041 57.990 58.100 -0.252 0.000 1.142 569 Y CB -0.225 38.155 38.460 -0.132 0.000 1.222 569 Y HN 0.524 nan 8.280 nan 0.000 0.575 570 T N -2.263 112.106 114.554 -0.308 0.000 2.746 570 T HA -0.284 4.065 4.350 -0.002 0.000 0.267 570 T C 1.696 176.236 174.700 -0.267 0.000 1.039 570 T CA 1.897 63.828 62.100 -0.282 0.000 1.142 570 T CB -0.946 67.871 68.868 -0.085 0.000 0.866 570 T HN 0.743 nan 8.240 nan 0.000 0.444 571 H N 1.588 120.629 119.070 -0.049 0.000 2.457 571 H HA 0.006 4.561 4.556 -0.002 0.000 0.297 571 H C 1.773 177.079 175.328 -0.036 0.000 1.092 571 H CA 1.493 57.517 56.048 -0.041 0.000 1.309 571 H CB -0.459 29.298 29.762 -0.008 0.000 1.382 571 H HN 0.533 nan 8.280 nan 0.000 0.535 572 E N 0.846 120.803 120.200 -0.405 0.000 2.028 572 E HA -0.071 4.278 4.350 -0.002 0.000 0.190 572 E C 2.565 179.086 176.600 -0.132 0.000 0.984 572 E CA 0.931 57.230 56.400 -0.169 0.000 0.800 572 E CB -0.015 29.601 29.700 -0.140 0.000 0.758 572 E HN 0.365 nan 8.360 nan 0.000 0.448 573 L N 0.592 121.679 121.223 -0.227 0.000 2.046 573 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 573 L C 1.800 178.598 176.870 -0.120 0.000 1.077 573 L CA 1.604 56.334 54.840 -0.185 0.000 0.747 573 L CB -0.020 41.847 42.059 -0.321 0.000 0.896 573 L HN 0.031 nan 8.230 nan 0.000 0.432 574 L N 0.505 121.642 121.223 -0.144 0.000 2.628 574 L HA 0.359 4.698 4.340 -0.002 0.000 0.229 574 L C 1.028 177.833 176.870 -0.107 0.000 1.137 574 L CA 0.244 54.993 54.840 -0.151 0.000 0.909 574 L CB -0.489 41.416 42.059 -0.256 0.000 1.137 574 L HN 0.436 nan 8.230 nan 0.000 0.470 575 G N 1.192 109.955 108.800 -0.061 0.000 2.352 575 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.283 575 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.283 575 G C -0.010 174.881 174.900 -0.015 0.000 0.946 575 G CA 0.540 45.627 45.100 -0.023 0.000 1.317 575 G HN 0.254 nan 8.290 nan 0.000 0.478 576 T N 1.738 116.302 114.554 0.017 0.000 2.906 576 T HA 0.572 4.921 4.350 -0.002 0.000 0.295 576 T C 0.301 175.044 174.700 0.072 0.000 1.061 576 T CA -0.529 61.589 62.100 0.029 0.000 1.000 576 T CB 1.384 70.259 68.868 0.012 0.000 1.103 576 T HN 0.699 nan 8.240 nan 0.000 0.486 577 N N 1.264 119.982 118.700 0.029 0.000 2.513 577 N HA 0.145 4.884 4.740 -0.002 0.000 0.274 577 N C 0.028 175.502 175.510 -0.060 0.000 1.189 577 N CA -0.446 52.604 53.050 0.001 0.000 0.975 577 N CB 0.594 39.076 38.487 -0.009 0.000 1.157 577 N HN 0.434 nan 8.380 nan 0.000 0.465 578 N N 0.085 118.689 118.700 -0.161 0.000 2.268 578 N HA 0.071 4.810 4.740 -0.002 0.000 0.204 578 N C -0.849 174.570 175.510 -0.151 0.000 1.124 578 N CA -0.270 52.604 53.050 -0.294 0.000 0.838 578 N CB 0.049 38.176 38.487 -0.601 0.000 0.994 578 N HN 0.362 nan 8.380 nan 0.000 0.489 579 V N 1.950 121.812 119.914 -0.086 0.000 2.585 579 V HA 0.045 4.163 4.120 -0.002 0.000 0.296 579 V C 0.543 176.610 176.094 -0.046 0.000 1.035 579 V CA -0.410 61.857 62.300 -0.055 0.000 1.084 579 V CB 0.302 32.103 31.823 -0.036 0.000 0.953 579 V HN 0.462 nan 8.190 nan 0.000 0.483 580 N N 3.295 121.971 118.700 -0.040 0.000 2.696 580 N HA -0.147 4.591 4.740 -0.002 0.000 0.256 580 N C 0.476 175.968 175.510 -0.030 0.000 1.031 580 N CA 0.956 53.986 53.050 -0.034 0.000 0.730 580 N CB -0.290 38.177 38.487 -0.033 0.000 0.894 580 N HN 0.971 nan 8.380 nan 0.000 0.544 581 G N -0.133 108.649 108.800 -0.031 0.000 2.510 581 G HA2 0.381 4.340 3.960 -0.002 0.000 0.280 581 G HA3 0.381 4.340 3.960 -0.002 0.000 0.280 581 G C 1.392 176.296 174.900 0.007 0.000 1.386 581 G CA -0.192 44.899 45.100 -0.014 0.000 1.047 581 G HN 0.210 nan 8.290 nan 0.000 0.527 582 L N 0.366 121.611 121.223 0.036 0.000 2.021 582 L HA -0.162 4.177 4.340 -0.002 0.000 0.215 582 L C 3.024 179.924 176.870 0.051 0.000 1.074 582 L CA 2.923 57.802 54.840 0.065 0.000 0.760 582 L CB -0.751 41.371 42.059 0.106 0.000 0.889 582 L HN 0.571 nan 8.230 nan 0.000 0.433 583 S N -0.916 114.804 115.700 0.033 0.000 2.359 583 S HA -0.286 4.183 4.470 -0.002 0.000 0.223 583 S C 1.900 176.506 174.600 0.011 0.000 1.039 583 S CA 1.844 60.057 58.200 0.020 0.000 1.042 583 S CB -0.397 62.809 63.200 0.010 0.000 0.915 583 S HN 0.635 nan 8.310 nan 0.000 0.439 584 E N 0.942 121.142 120.200 0.001 0.000 2.051 584 E HA -0.015 4.334 4.350 -0.002 0.000 0.192 584 E C 2.002 178.597 176.600 -0.010 0.000 0.991 584 E CA 1.477 57.872 56.400 -0.009 0.000 0.799 584 E CB -0.442 29.247 29.700 -0.018 0.000 0.748 584 E HN 0.650 nan 8.360 nan 0.000 0.449 585 I N 0.383 120.948 120.570 -0.009 0.000 2.208 585 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 585 I C 2.078 178.194 176.117 -0.002 0.000 1.097 585 I CA 1.120 62.408 61.300 -0.020 0.000 1.363 585 I CB -0.256 37.730 38.000 -0.025 0.000 1.051 585 I HN 0.093 nan 8.210 nan 0.000 0.413 586 L N 0.037 121.276 121.223 0.027 0.000 2.156 586 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 586 L C 2.467 179.351 176.870 0.023 0.000 1.095 586 L CA 0.879 55.746 54.840 0.044 0.000 0.770 586 L CB -0.551 41.552 42.059 0.075 0.000 0.914 586 L HN 0.311 nan 8.230 nan 0.000 0.439 587 I N -1.990 118.586 120.570 0.011 0.000 2.130 587 I HA 0.038 4.207 4.170 -0.002 0.000 0.234 587 I C 1.999 178.116 176.117 -0.000 0.000 1.067 587 I CA 1.812 63.115 61.300 0.005 0.000 1.339 587 I CB -1.065 36.935 38.000 0.001 0.000 1.073 587 I HN 0.007 nan 8.210 nan 0.000 0.405 588 G N -1.540 107.256 108.800 -0.007 0.000 2.482 588 G HA2 0.477 4.436 3.960 -0.002 0.000 0.184 588 G HA3 0.477 4.436 3.960 -0.002 0.000 0.184 588 G C -0.190 174.697 174.900 -0.021 0.000 1.331 588 G CA 0.239 45.331 45.100 -0.012 0.000 0.668 588 G HN 0.358 nan 8.290 nan 0.000 0.631 589 Q N -1.955 117.829 119.800 -0.026 0.000 2.534 589 Q HA 0.593 4.931 4.340 -0.002 0.000 0.290 589 Q C -0.092 175.883 176.000 -0.042 0.000 0.991 589 Q CA 0.157 55.937 55.803 -0.039 0.000 0.783 589 Q CB 1.954 30.669 28.738 -0.039 0.000 1.470 589 Q HN 0.670 nan 8.270 nan 0.000 0.406 590 G N 0.615 109.381 108.800 -0.057 0.000 4.476 590 G HA2 0.199 4.157 3.960 -0.002 0.000 0.169 590 G HA3 0.199 4.157 3.960 -0.002 0.000 0.169 590 G C -1.057 173.791 174.900 -0.088 0.000 0.802 590 G CA 0.205 45.268 45.100 -0.061 0.000 0.782 590 G HN 0.784 nan 8.290 nan 0.000 0.461 591 D N -0.332 120.002 120.400 -0.111 0.000 5.036 591 D HA -0.147 4.491 4.640 -0.002 0.000 0.231 591 D C 1.267 177.410 176.300 -0.261 0.000 1.396 591 D CA 0.601 54.508 54.000 -0.156 0.000 1.180 591 D CB -1.083 39.641 40.800 -0.126 0.000 0.614 591 D HN 0.271 nan 8.370 nan 0.000 0.300 592 I N 2.147 122.512 120.570 -0.341 0.000 2.185 592 I HA -0.362 3.807 4.170 -0.002 0.000 0.246 592 I C 2.303 177.754 176.117 -1.110 0.000 1.088 592 I CA 2.061 63.010 61.300 -0.586 0.000 1.347 592 I CB -0.429 37.274 38.000 -0.495 0.000 1.041 592 I HN 0.588 nan 8.210 nan 0.000 0.415 593 T N -0.972 113.056 114.554 -0.878 0.000 2.821 593 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 593 T C 1.783 176.292 174.700 -0.319 0.000 1.046 593 T CA 1.859 63.532 62.100 -0.712 0.000 1.139 593 T CB -0.543 68.174 68.868 -0.251 0.000 0.871 593 T HN 0.381 nan 8.240 nan 0.000 0.454 594 T N 1.808 116.220 114.554 -0.236 0.000 2.942 594 T HA 0.243 4.592 4.350 -0.002 0.000 0.265 594 T C 2.494 177.157 174.700 -0.061 0.000 1.062 594 T CA 0.655 62.702 62.100 -0.090 0.000 1.139 594 T CB -0.649 68.173 68.868 -0.076 0.000 0.883 594 T HN 0.435 nan 8.240 nan 0.000 0.468 595 A N 2.430 125.161 122.820 -0.148 0.000 1.899 595 A HA -0.114 4.205 4.320 -0.002 0.000 0.230 595 A C 1.651 179.262 177.584 0.045 0.000 1.593 595 A CA 1.755 53.746 52.037 -0.078 0.000 0.728 595 A CB -1.561 17.345 19.000 -0.156 0.000 0.848 595 A HN 0.747 nan 8.150 nan 0.000 0.490 596 A N -0.119 122.805 122.820 0.174 0.000 2.565 596 A HA 0.406 4.725 4.320 -0.002 0.000 0.237 596 A C 0.298 177.967 177.584 0.142 0.000 1.053 596 A CA 0.364 52.537 52.037 0.227 0.000 0.755 596 A CB 0.035 19.302 19.000 0.445 0.000 0.980 596 A HN 0.443 nan 8.150 nan 0.000 0.506 597 K N 3.012 123.465 120.400 0.089 0.000 2.324 597 K HA 0.496 4.815 4.320 -0.002 0.000 0.253 597 K C -3.127 173.490 176.600 0.027 0.000 0.932 597 K CA -1.986 54.330 56.287 0.048 0.000 0.799 597 K CB 1.859 34.370 32.500 0.018 0.000 1.154 597 K HN 0.336 nan 8.250 nan 0.000 0.425 598 P HA 0.088 nan 4.420 nan 0.000 0.279 598 P C -0.079 177.183 177.300 -0.062 0.000 1.239 598 P CA -0.171 62.931 63.100 0.002 0.000 0.789 598 P CB 0.657 32.372 31.700 0.025 0.000 0.933 599 T N -1.988 112.483 114.554 -0.138 0.000 2.884 599 T HA 0.224 4.573 4.350 -0.002 0.000 0.277 599 T C 1.380 176.007 174.700 -0.122 0.000 0.976 599 T CA -0.139 61.830 62.100 -0.218 0.000 0.956 599 T CB 0.154 68.697 68.868 -0.541 0.000 1.113 599 T HN 0.301 nan 8.240 nan 0.000 0.554 600 S N -0.635 115.000 115.700 -0.109 0.000 2.500 600 S HA 0.039 4.508 4.470 -0.002 0.000 0.239 600 S C 0.450 175.046 174.600 -0.007 0.000 0.989 600 S CA 0.142 58.317 58.200 -0.042 0.000 0.951 600 S CB -0.949 62.233 63.200 -0.029 0.000 0.759 600 S HN 0.587 nan 8.310 nan 0.000 0.523 601 I N 1.923 122.491 120.570 -0.004 0.000 2.377 601 I HA 0.553 4.722 4.170 -0.002 0.000 0.293 601 I C 0.472 176.658 176.117 0.115 0.000 0.987 601 I CA -0.576 60.781 61.300 0.096 0.000 1.185 601 I CB 1.418 39.572 38.000 0.257 0.000 1.341 601 I HN 0.159 nan 8.210 nan 0.000 0.455 602 A N 5.154 128.034 122.820 0.101 0.000 2.445 602 A HA 0.313 4.632 4.320 -0.002 0.000 0.242 602 A C 0.966 178.631 177.584 0.135 0.000 1.075 602 A CA -0.074 52.019 52.037 0.094 0.000 0.777 602 A CB -0.056 18.981 19.000 0.063 0.000 1.013 602 A HN 0.881 nan 8.150 nan 0.000 0.493 603 K N -1.502 118.974 120.400 0.127 0.000 3.274 603 K HA -0.196 4.123 4.320 -0.002 0.000 0.305 603 K C -0.607 176.135 176.600 0.237 0.000 1.225 603 K CA 1.390 57.763 56.287 0.142 0.000 0.904 603 K CB -1.359 31.194 32.500 0.088 0.000 1.227 603 K HN 0.562 nan 8.250 nan 0.000 0.453 604 F N 2.161 122.144 119.950 0.055 0.000 2.434 604 F HA 0.380 4.906 4.527 -0.002 0.000 0.355 604 F C -0.604 175.222 175.800 0.045 0.000 1.115 604 F CA -1.729 56.294 58.000 0.038 0.000 1.010 604 F CB 0.800 39.804 39.000 0.008 0.000 1.234 604 F HN -0.144 nan 8.300 nan 0.000 0.439 605 D N 5.094 125.685 120.400 0.318 0.000 2.228 605 D HA 0.527 5.166 4.640 -0.002 0.000 0.247 605 D C -1.240 175.067 176.300 0.012 0.000 0.995 605 D CA -0.256 53.805 54.000 0.103 0.000 0.903 605 D CB 2.899 43.826 40.800 0.211 0.000 1.205 605 D HN 0.538 nan 8.370 nan 0.000 0.459 606 L N 0.748 121.945 121.223 -0.044 0.000 2.431 606 L HA 0.527 4.866 4.340 -0.002 0.000 0.266 606 L C -1.556 175.324 176.870 0.016 0.000 0.978 606 L CA -0.482 54.339 54.840 -0.030 0.000 0.822 606 L CB 1.780 43.774 42.059 -0.109 0.000 1.310 606 L HN 0.335 nan 8.230 nan 0.000 0.409 607 I N 7.129 127.722 120.570 0.039 0.000 2.337 607 I HA 0.374 4.543 4.170 -0.002 0.000 0.285 607 I C -2.029 174.127 176.117 0.066 0.000 1.041 607 I CA -1.723 59.611 61.300 0.056 0.000 1.199 607 I CB 1.234 39.279 38.000 0.074 0.000 1.370 607 I HN 0.501 nan 8.210 nan 0.000 0.470 608 P HA 0.119 nan 4.420 nan 0.000 0.275 608 P C 0.345 177.697 177.300 0.087 0.000 1.266 608 P CA -0.399 62.766 63.100 0.109 0.000 0.793 608 P CB 0.629 32.394 31.700 0.107 0.000 1.074 609 R N 0.141 120.716 120.500 0.125 0.000 2.105 609 R HA 0.079 4.418 4.340 -0.002 0.000 0.239 609 R C 1.291 177.613 176.300 0.036 0.000 1.135 609 R CA 0.995 57.150 56.100 0.092 0.000 0.967 609 R CB -1.487 28.888 30.300 0.124 0.000 0.861 609 R HN 0.675 nan 8.270 nan 0.000 0.442 610 G N 0.308 109.095 108.800 -0.022 0.000 2.660 610 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.215 610 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.215 610 G C -1.296 173.576 174.900 -0.047 0.000 1.345 610 G CA -0.074 44.997 45.100 -0.049 0.000 0.877 610 G HN 0.497 nan 8.290 nan 0.000 0.549 611 Q N -0.711 119.068 119.800 -0.035 0.000 2.332 611 Q HA 0.452 4.790 4.340 -0.002 0.000 0.263 611 Q C 0.734 176.733 176.000 -0.001 0.000 0.979 611 Q CA -0.475 55.316 55.803 -0.021 0.000 0.885 611 Q CB 0.854 29.580 28.738 -0.019 0.000 1.218 611 Q HN 0.740 nan 8.270 nan 0.000 0.405 612 V N 7.734 127.653 119.914 0.010 0.000 2.452 612 V HA 0.034 4.153 4.120 -0.002 0.000 0.286 612 V C -1.675 174.424 176.094 0.009 0.000 0.995 612 V CA -0.653 61.657 62.300 0.017 0.000 1.116 612 V CB -0.333 31.503 31.823 0.022 0.000 0.954 612 V HN 0.795 nan 8.190 nan 0.000 0.473 613 P HA 0.360 nan 4.420 nan 0.000 0.278 613 P C -2.094 175.207 177.300 0.001 0.000 1.258 613 P CA -1.870 61.231 63.100 0.003 0.000 0.811 613 P CB 0.772 32.473 31.700 0.002 0.000 1.063 614 P HA -0.011 nan 4.420 nan 0.000 0.231 614 P C -0.056 177.241 177.300 -0.004 0.000 1.168 614 P CA 0.967 64.066 63.100 -0.002 0.000 0.779 614 P CB 0.124 31.823 31.700 -0.002 0.000 0.844 615 N N -0.921 117.776 118.700 -0.006 0.000 2.813 615 N HA 0.197 4.936 4.740 -0.002 0.000 0.282 615 N C -2.566 172.935 175.510 -0.015 0.000 1.748 615 N CA -1.941 51.103 53.050 -0.010 0.000 0.860 615 N CB 0.909 39.391 38.487 -0.008 0.000 1.204 615 N HN -0.062 nan 8.380 nan 0.000 0.490 616 P HA -0.113 nan 4.420 nan 0.000 0.214 616 P C 1.558 178.829 177.300 -0.048 0.000 1.162 616 P CA 1.592 64.677 63.100 -0.026 0.000 0.879 616 P CB 0.187 31.877 31.700 -0.017 0.000 0.786 617 S N -0.077 115.597 115.700 -0.044 0.000 2.383 617 S HA -0.212 4.257 4.470 -0.002 0.000 0.229 617 S C 1.833 176.401 174.600 -0.052 0.000 1.030 617 S CA 1.407 59.575 58.200 -0.054 0.000 1.002 617 S CB -1.355 61.822 63.200 -0.038 0.000 0.829 617 S HN 0.114 nan 8.310 nan 0.000 0.467 618 E N 1.595 121.774 120.200 -0.034 0.000 2.106 618 E HA 0.109 4.458 4.350 -0.002 0.000 0.192 618 E C 2.042 178.628 176.600 -0.023 0.000 0.984 618 E CA 0.815 57.202 56.400 -0.022 0.000 0.806 618 E CB -0.461 29.232 29.700 -0.012 0.000 0.750 618 E HN 0.483 nan 8.360 nan 0.000 0.458 619 L N -0.009 121.195 121.223 -0.031 0.000 2.056 619 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 619 L C 2.137 178.977 176.870 -0.051 0.000 1.078 619 L CA 0.855 55.681 54.840 -0.023 0.000 0.749 619 L CB -0.351 41.699 42.059 -0.015 0.000 0.901 619 L HN 0.184 nan 8.230 nan 0.000 0.433 620 L N -1.212 119.920 121.223 -0.151 0.000 2.275 620 L HA -0.193 4.146 4.340 -0.002 0.000 0.215 620 L C 2.459 179.219 176.870 -0.183 0.000 1.119 620 L CA 0.752 55.367 54.840 -0.375 0.000 0.790 620 L CB -0.287 41.483 42.059 -0.482 0.000 0.919 620 L HN 0.283 nan 8.230 nan 0.000 0.443 621 M N -0.173 119.392 119.600 -0.058 0.000 2.394 621 M HA -0.051 4.427 4.480 -0.002 0.000 0.264 621 M C 1.473 177.813 176.300 0.067 0.000 1.073 621 M CA 0.470 55.782 55.300 0.021 0.000 1.111 621 M CB -0.082 32.524 32.600 0.009 0.000 1.401 621 M HN 0.317 nan 8.290 nan 0.000 0.448 622 S N 0.269 116.006 115.700 0.062 0.000 2.576 622 S HA -0.038 4.430 4.470 -0.002 0.000 0.272 622 S C 1.045 175.714 174.600 0.115 0.000 1.352 622 S CA 0.082 58.329 58.200 0.079 0.000 1.021 622 S CB 0.519 63.757 63.200 0.063 0.000 0.887 622 S HN 0.604 nan 8.310 nan 0.000 0.542 623 E N 1.329 121.581 120.200 0.086 0.000 2.274 623 E HA -0.139 4.209 4.350 -0.002 0.000 0.194 623 E C 1.961 178.594 176.600 0.054 0.000 0.996 623 E CA 0.477 56.925 56.400 0.080 0.000 0.840 623 E CB -0.220 29.517 29.700 0.062 0.000 0.772 623 E HN 0.743 nan 8.360 nan 0.000 0.491 624 R N 0.126 120.659 120.500 0.054 0.000 2.120 624 R HA -0.129 4.210 4.340 -0.002 0.000 0.234 624 R C 1.854 178.174 176.300 0.034 0.000 1.123 624 R CA 1.301 57.420 56.100 0.032 0.000 0.975 624 R CB -0.397 29.923 30.300 0.033 0.000 0.866 624 R HN 0.292 nan 8.270 nan 0.000 0.446 625 F N 0.374 120.280 119.950 -0.074 0.000 2.113 625 F HA -0.007 4.519 4.527 -0.002 0.000 0.297 625 F C 2.048 177.713 175.800 -0.225 0.000 1.103 625 F CA 1.435 59.357 58.000 -0.130 0.000 1.248 625 F CB -0.601 38.315 39.000 -0.140 0.000 0.999 625 F HN 0.085 nan 8.300 nan 0.000 0.475 626 A N -0.034 122.624 122.820 -0.269 0.000 1.940 626 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 626 A C 2.104 179.579 177.584 -0.183 0.000 1.176 626 A CA 1.922 53.757 52.037 -0.337 0.000 0.631 626 A CB -0.882 18.104 19.000 -0.024 0.000 0.814 626 A HN 0.569 nan 8.150 nan 0.000 0.446 627 E N -0.833 119.305 120.200 -0.102 0.000 2.051 627 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 627 E C 1.975 178.556 176.600 -0.033 0.000 0.991 627 E CA 1.278 57.654 56.400 -0.040 0.000 0.799 627 E CB -0.266 29.420 29.700 -0.024 0.000 0.748 627 E HN 0.541 nan 8.360 nan 0.000 0.449 628 L N 0.686 121.841 121.223 -0.113 0.000 2.017 628 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 628 L C 2.214 179.070 176.870 -0.024 0.000 1.073 628 L CA 1.455 56.258 54.840 -0.061 0.000 0.745 628 L CB -0.404 41.566 42.059 -0.148 0.000 0.894 628 L HN -0.048 nan 8.230 nan 0.000 0.432 629 V N 0.451 120.190 119.914 -0.292 0.000 2.332 629 V HA -0.319 3.799 4.120 -0.002 0.000 0.248 629 V C 2.462 178.514 176.094 -0.070 0.000 1.055 629 V CA 2.041 64.194 62.300 -0.245 0.000 1.038 629 V CB -1.122 30.453 31.823 -0.413 0.000 0.651 629 V HN 0.677 nan 8.190 nan 0.000 0.450 630 N N -0.759 117.920 118.700 -0.035 0.000 2.120 630 N HA -0.259 4.480 4.740 -0.002 0.000 0.188 630 N C 1.600 177.150 175.510 0.066 0.000 1.024 630 N CA 2.034 55.096 53.050 0.019 0.000 0.852 630 N CB -0.383 38.123 38.487 0.032 0.000 1.003 630 N HN 0.617 nan 8.380 nan 0.000 0.424 631 W N 1.219 122.490 121.300 -0.048 0.000 2.354 631 W HA -0.035 4.624 4.660 -0.002 0.000 0.315 631 W C 2.326 178.863 176.519 0.029 0.000 1.206 631 W CA 2.445 59.782 57.345 -0.013 0.000 1.290 631 W CB -0.932 28.519 29.460 -0.016 0.000 1.152 631 W HN 0.152 nan 8.180 nan 0.000 0.489 632 A N 0.049 122.848 122.820 -0.036 0.000 1.892 632 A HA -0.332 3.987 4.320 -0.002 0.000 0.218 632 A C 2.162 179.643 177.584 -0.171 0.000 1.188 632 A CA 2.875 54.783 52.037 -0.214 0.000 0.631 632 A CB -1.726 17.264 19.000 -0.017 0.000 0.822 632 A HN 0.412 nan 8.150 nan 0.000 0.447 633 S N -0.849 114.786 115.700 -0.108 0.000 2.370 633 S HA -0.207 4.262 4.470 -0.002 0.000 0.226 633 S C 2.053 176.585 174.600 -0.114 0.000 1.033 633 S CA 1.941 60.092 58.200 -0.083 0.000 1.011 633 S CB -0.259 62.909 63.200 -0.054 0.000 0.852 633 S HN 0.463 nan 8.310 nan 0.000 0.457 634 K N 1.594 121.896 120.400 -0.163 0.000 2.062 634 K HA 0.158 4.477 4.320 -0.002 0.000 0.205 634 K C 1.695 178.138 176.600 -0.261 0.000 1.051 634 K CA 1.379 57.562 56.287 -0.174 0.000 0.941 634 K CB -1.050 31.369 32.500 -0.134 0.000 0.719 634 K HN 0.436 nan 8.250 nan 0.000 0.440 635 N N -1.002 117.426 118.700 -0.455 0.000 2.463 635 N HA 0.011 4.750 4.740 -0.002 0.000 0.181 635 N C -0.405 174.732 175.510 -0.622 0.000 1.078 635 N CA 0.418 53.113 53.050 -0.591 0.000 0.902 635 N CB 0.193 38.077 38.487 -1.006 0.000 0.970 635 N HN 0.127 nan 8.380 nan 0.000 0.451 636 Y N -0.542 119.574 120.300 -0.307 0.000 2.570 636 Y HA 0.273 4.822 4.550 -0.002 0.000 0.345 636 Y C 0.781 176.596 175.900 -0.142 0.000 1.014 636 Y CA -1.102 56.881 58.100 -0.195 0.000 1.063 636 Y CB 1.459 39.810 38.460 -0.180 0.000 1.272 636 Y HN -0.163 nan 8.280 nan 0.000 0.477 637 D N 0.701 121.140 120.400 0.065 0.000 2.123 637 D HA -0.004 4.635 4.640 -0.002 0.000 0.200 637 D C -0.359 175.940 176.300 -0.003 0.000 0.976 637 D CA 1.617 55.620 54.000 0.006 0.000 0.831 637 D CB 0.454 41.257 40.800 0.005 0.000 0.974 637 D HN 0.232 nan 8.370 nan 0.000 0.469 638 L N 0.027 121.262 121.223 0.020 0.000 2.445 638 L HA 0.288 4.627 4.340 -0.002 0.000 0.262 638 L C -1.353 175.489 176.870 -0.047 0.000 0.974 638 L CA -0.601 54.222 54.840 -0.028 0.000 0.822 638 L CB 2.911 44.940 42.059 -0.051 0.000 1.339 638 L HN -0.352 nan 8.230 nan 0.000 0.409 639 V N 4.624 124.499 119.914 -0.067 0.000 2.409 639 V HA 0.509 4.628 4.120 -0.002 0.000 0.291 639 V C -0.636 175.419 176.094 -0.065 0.000 1.020 639 V CA -0.536 61.709 62.300 -0.091 0.000 0.848 639 V CB 1.615 33.388 31.823 -0.084 0.000 0.990 639 V HN 0.425 nan 8.190 nan 0.000 0.430 640 L N 6.026 127.212 121.223 -0.062 0.000 2.313 640 L HA 0.605 4.944 4.340 -0.002 0.000 0.283 640 L C -0.414 176.461 176.870 0.009 0.000 1.013 640 L CA 0.052 54.873 54.840 -0.033 0.000 0.816 640 L CB 1.675 43.704 42.059 -0.050 0.000 1.236 640 L HN 0.505 nan 8.230 nan 0.000 0.419 641 I N 2.427 123.018 120.570 0.034 0.000 2.382 641 I HA 0.241 4.410 4.170 -0.002 0.000 0.285 641 I C -0.613 175.554 176.117 0.084 0.000 1.007 641 I CA -0.637 60.711 61.300 0.081 0.000 1.142 641 I CB 1.546 39.625 38.000 0.131 0.000 1.289 641 I HN 0.482 nan 8.210 nan 0.000 0.453 642 D N 5.601 126.056 120.400 0.092 0.000 2.317 642 D HA 0.286 4.925 4.640 -0.002 0.000 0.252 642 D C -0.089 176.276 176.300 0.107 0.000 1.174 642 D CA 0.088 54.145 54.000 0.095 0.000 0.866 642 D CB 1.006 41.865 40.800 0.099 0.000 1.127 642 D HN 0.601 nan 8.370 nan 0.000 0.467 643 T N 1.219 115.836 114.554 0.105 0.000 2.942 643 T HA 0.749 5.098 4.350 -0.002 0.000 0.289 643 T C -2.624 172.136 174.700 0.099 0.000 1.044 643 T CA -2.065 60.096 62.100 0.103 0.000 1.023 643 T CB 1.680 70.617 68.868 0.116 0.000 1.123 643 T HN 0.096 nan 8.240 nan 0.000 0.512 644 P HA 0.354 nan 4.420 nan 0.000 0.274 644 P C -2.620 174.725 177.300 0.075 0.000 1.256 644 P CA -1.749 61.393 63.100 0.071 0.000 0.795 644 P CB -0.712 31.015 31.700 0.047 0.000 1.038 645 P HA 0.032 nan 4.420 nan 0.000 0.268 645 P C 0.833 178.159 177.300 0.043 0.000 1.204 645 P CA -0.008 63.132 63.100 0.066 0.000 0.768 645 P CB 0.529 32.258 31.700 0.048 0.000 0.842 646 I N 3.569 124.171 120.570 0.052 0.000 2.286 646 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 646 I C 1.807 177.876 176.117 -0.079 0.000 1.115 646 I CA 1.569 62.839 61.300 -0.050 0.000 1.392 646 I CB -0.586 37.317 38.000 -0.163 0.000 1.065 646 I HN 0.205 nan 8.210 nan 0.000 0.418 647 L N -0.074 121.128 121.223 -0.035 0.000 2.478 647 L HA 0.085 4.424 4.340 -0.002 0.000 0.223 647 L C 2.224 179.077 176.870 -0.028 0.000 1.140 647 L CA 1.473 56.292 54.840 -0.035 0.000 0.842 647 L CB -1.122 40.928 42.059 -0.014 0.000 0.953 647 L HN 0.316 nan 8.230 nan 0.000 0.452 648 A N -1.215 121.593 122.820 -0.019 0.000 1.909 648 A HA 0.349 4.668 4.320 -0.002 0.000 0.209 648 A C 0.693 178.264 177.584 -0.022 0.000 1.247 648 A CA 0.943 52.971 52.037 -0.015 0.000 0.660 648 A CB 0.045 19.043 19.000 -0.004 0.000 0.910 648 A HN 0.080 nan 8.150 nan 0.000 0.465 649 V N -4.175 115.725 119.914 -0.024 0.000 2.962 649 V HA 0.614 4.733 4.120 -0.002 0.000 0.313 649 V C 0.725 176.792 176.094 -0.045 0.000 1.099 649 V CA 0.281 62.563 62.300 -0.029 0.000 0.971 649 V CB 1.059 32.872 31.823 -0.016 0.000 1.028 649 V HN 0.219 nan 8.190 nan 0.000 0.430 650 T N 0.561 115.084 114.554 -0.051 0.000 3.007 650 T HA -0.094 4.255 4.350 -0.002 0.000 0.270 650 T C 1.159 175.830 174.700 -0.049 0.000 1.107 650 T CA 2.107 64.167 62.100 -0.067 0.000 1.118 650 T CB -0.560 68.272 68.868 -0.059 0.000 0.889 650 T HN 0.972 nan 8.240 nan 0.000 0.506 651 D N 1.718 122.099 120.400 -0.032 0.000 2.268 651 D HA -0.218 4.420 4.640 -0.002 0.000 0.189 651 D C 2.267 178.569 176.300 0.004 0.000 1.010 651 D CA 1.813 55.796 54.000 -0.028 0.000 0.862 651 D CB -0.827 39.961 40.800 -0.021 0.000 0.943 651 D HN 0.553 nan 8.370 nan 0.000 0.451 652 A N 0.531 123.385 122.820 0.056 0.000 1.940 652 A HA -0.074 4.244 4.320 -0.002 0.000 0.219 652 A C 2.293 180.023 177.584 0.243 0.000 1.176 652 A CA 2.628 54.766 52.037 0.168 0.000 0.631 652 A CB -0.893 18.270 19.000 0.271 0.000 0.814 652 A HN 0.288 nan 8.150 nan 0.000 0.446 653 A N -0.476 122.416 122.820 0.120 0.000 2.015 653 A HA 0.005 4.324 4.320 -0.002 0.000 0.219 653 A C 2.050 179.688 177.584 0.090 0.000 1.163 653 A CA 1.408 53.508 52.037 0.106 0.000 0.646 653 A CB -0.530 18.415 19.000 -0.093 0.000 0.806 653 A HN 0.519 nan 8.150 nan 0.000 0.448 654 I N -0.747 119.850 120.570 0.046 0.000 2.233 654 I HA -0.156 4.013 4.170 -0.002 0.000 0.243 654 I C 2.285 178.462 176.117 0.100 0.000 1.093 654 I CA 0.891 62.211 61.300 0.033 0.000 1.380 654 I CB -0.328 37.654 38.000 -0.030 0.000 1.067 654 I HN 0.120 nan 8.210 nan 0.000 0.413 655 V N 1.200 121.174 119.914 0.099 0.000 2.343 655 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 655 V C 2.619 178.897 176.094 0.306 0.000 1.051 655 V CA 2.103 64.553 62.300 0.250 0.000 1.036 655 V CB -1.609 30.311 31.823 0.161 0.000 0.654 655 V HN 0.596 nan 8.190 nan 0.000 0.451 656 G N -0.017 108.897 108.800 0.190 0.000 2.499 656 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.221 656 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.221 656 G C 1.712 176.635 174.900 0.039 0.000 1.109 656 G CA 0.796 45.969 45.100 0.121 0.000 0.749 656 G HN 0.484 nan 8.290 nan 0.000 0.568 657 R N -0.868 119.601 120.500 -0.052 0.000 2.148 657 R HA -0.009 4.330 4.340 -0.002 0.000 0.227 657 R C 1.897 177.990 176.300 -0.346 0.000 1.103 657 R CA 1.304 57.255 56.100 -0.250 0.000 0.983 657 R CB -0.208 29.844 30.300 -0.414 0.000 0.874 657 R HN 0.558 nan 8.270 nan 0.000 0.451 658 H N -1.504 117.641 119.070 0.124 0.000 2.592 658 H HA 0.178 4.733 4.556 -0.002 0.000 0.265 658 H C 0.140 175.498 175.328 0.050 0.000 0.955 658 H CA -0.269 55.836 56.048 0.095 0.000 1.175 658 H CB 0.592 30.437 29.762 0.138 0.000 1.433 658 H HN -0.099 nan 8.280 nan 0.000 0.537 659 V N 0.568 120.553 119.914 0.117 0.000 2.743 659 V HA 0.366 4.485 4.120 -0.002 0.000 0.301 659 V C 1.279 177.374 176.094 0.002 0.000 1.057 659 V CA 0.154 62.487 62.300 0.055 0.000 1.006 659 V CB 1.602 33.455 31.823 0.050 0.000 1.024 659 V HN 0.491 nan 8.190 nan 0.000 0.473 660 G N 2.974 111.762 108.800 -0.020 0.000 2.656 660 G HA2 0.166 4.125 3.960 -0.002 0.000 0.211 660 G HA3 0.166 4.125 3.960 -0.002 0.000 0.211 660 G C 0.392 175.253 174.900 -0.065 0.000 1.137 660 G CA 0.572 45.647 45.100 -0.042 0.000 0.802 660 G HN 0.662 nan 8.290 nan 0.000 0.527 661 T N 0.515 115.023 114.554 -0.077 0.000 2.921 661 T HA 0.551 4.900 4.350 -0.002 0.000 0.297 661 T C -1.036 173.588 174.700 -0.127 0.000 1.013 661 T CA -0.345 61.688 62.100 -0.110 0.000 0.990 661 T CB 2.193 70.990 68.868 -0.118 0.000 1.023 661 T HN -0.058 nan 8.240 nan 0.000 0.447 662 T N 3.396 117.846 114.554 -0.173 0.000 2.824 662 T HA 0.697 5.046 4.350 -0.002 0.000 0.282 662 T C -1.025 173.533 174.700 -0.237 0.000 0.993 662 T CA -0.645 61.323 62.100 -0.220 0.000 0.967 662 T CB 1.230 69.901 68.868 -0.329 0.000 0.960 662 T HN 0.206 nan 8.240 nan 0.000 0.441 663 L N 2.628 123.732 121.223 -0.198 0.000 2.386 663 L HA 0.660 4.998 4.340 -0.002 0.000 0.271 663 L C -0.587 176.220 176.870 -0.104 0.000 0.993 663 L CA -0.666 54.077 54.840 -0.162 0.000 0.819 663 L CB 2.093 44.068 42.059 -0.140 0.000 1.294 663 L HN 0.675 nan 8.230 nan 0.000 0.414 664 M N 3.059 122.624 119.600 -0.058 0.000 2.311 664 M HA 0.603 5.082 4.480 -0.002 0.000 0.325 664 M C -1.319 175.010 176.300 0.048 0.000 1.061 664 M CA -0.686 54.617 55.300 0.006 0.000 0.957 664 M CB 1.596 34.213 32.600 0.029 0.000 1.646 664 M HN 0.286 nan 8.290 nan 0.000 0.434 665 V N 3.815 123.770 119.914 0.069 0.000 2.567 665 V HA 0.835 4.954 4.120 -0.002 0.000 0.289 665 V C -0.109 176.034 176.094 0.082 0.000 1.049 665 V CA -0.549 61.800 62.300 0.083 0.000 0.969 665 V CB 1.284 33.165 31.823 0.098 0.000 0.995 665 V HN 0.913 nan 8.190 nan 0.000 0.471 666 A N 4.444 127.311 122.820 0.080 0.000 2.427 666 A HA 0.684 5.003 4.320 -0.002 0.000 0.298 666 A C -0.430 177.198 177.584 0.073 0.000 1.036 666 A CA -0.800 51.278 52.037 0.069 0.000 0.701 666 A CB 1.162 20.200 19.000 0.064 0.000 1.250 666 A HN 0.800 nan 8.150 nan 0.000 0.412 667 R N 1.768 122.305 120.500 0.062 0.000 2.389 667 R HA 0.275 4.614 4.340 -0.002 0.000 0.295 667 R C -0.765 175.580 176.300 0.076 0.000 1.075 667 R CA -0.261 55.881 56.100 0.070 0.000 1.005 667 R CB 0.282 30.614 30.300 0.053 0.000 0.987 667 R HN 0.767 nan 8.270 nan 0.000 0.452 668 Y N 4.014 124.289 120.300 -0.042 0.000 2.497 668 Y HA 0.123 4.671 4.550 -0.002 0.000 0.334 668 Y C 0.885 176.751 175.900 -0.057 0.000 1.199 668 Y CA 1.111 59.149 58.100 -0.103 0.000 1.425 668 Y CB 0.757 39.077 38.460 -0.233 0.000 1.291 668 Y HN 0.930 nan 8.280 nan 0.000 0.562 669 A N 2.890 125.266 122.820 -0.739 0.000 3.408 669 A HA -0.272 4.047 4.320 -0.002 0.000 0.269 669 A C 0.935 178.423 177.584 -0.161 0.000 1.124 669 A CA 1.876 53.618 52.037 -0.492 0.000 0.999 669 A CB -2.269 16.479 19.000 -0.421 0.000 1.067 669 A HN 0.739 nan 8.150 nan 0.000 0.815 670 V N -1.096 118.761 119.914 -0.094 0.000 2.870 670 V HA 0.082 4.201 4.120 -0.002 0.000 0.232 670 V C 1.041 177.113 176.094 -0.036 0.000 1.161 670 V CA 0.949 63.227 62.300 -0.037 0.000 1.204 670 V CB -0.433 31.390 31.823 0.001 0.000 1.003 670 V HN 0.594 nan 8.190 nan 0.000 0.499 671 N N 1.379 120.065 118.700 -0.024 0.000 2.492 671 N HA 0.296 5.034 4.740 -0.002 0.000 0.260 671 N C 0.022 175.512 175.510 -0.034 0.000 1.215 671 N CA 0.318 53.359 53.050 -0.015 0.000 0.923 671 N CB 0.707 39.198 38.487 0.008 0.000 1.092 671 N HN 0.595 nan 8.380 nan 0.000 0.448 672 T N -0.799 113.736 114.554 -0.032 0.000 2.927 672 T HA 0.207 4.555 4.350 -0.002 0.000 0.281 672 T C 1.022 175.694 174.700 -0.047 0.000 0.998 672 T CA -0.876 61.196 62.100 -0.046 0.000 1.019 672 T CB 1.020 69.862 68.868 -0.043 0.000 1.061 672 T HN 0.341 nan 8.240 nan 0.000 0.518 673 L N 1.439 122.617 121.223 -0.075 0.000 2.083 673 L HA -0.005 4.334 4.340 -0.002 0.000 0.209 673 L C 2.648 179.473 176.870 -0.075 0.000 1.083 673 L CA 2.150 56.929 54.840 -0.101 0.000 0.752 673 L CB -0.963 40.975 42.059 -0.203 0.000 0.899 673 L HN 0.940 nan 8.230 nan 0.000 0.433 674 K N -0.915 119.448 120.400 -0.061 0.000 2.026 674 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 674 K C 1.890 178.479 176.600 -0.019 0.000 1.048 674 K CA 1.893 58.158 56.287 -0.036 0.000 0.929 674 K CB -0.702 31.780 32.500 -0.030 0.000 0.713 674 K HN 0.429 nan 8.250 nan 0.000 0.439 675 E N 0.850 121.040 120.200 -0.017 0.000 2.058 675 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 675 E C 2.123 178.730 176.600 0.011 0.000 0.997 675 E CA 1.675 58.073 56.400 -0.004 0.000 0.801 675 E CB -0.104 29.594 29.700 -0.003 0.000 0.746 675 E HN 0.179 nan 8.360 nan 0.000 0.450 676 V N 1.456 121.378 119.914 0.013 0.000 2.295 676 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 676 V C 2.089 178.210 176.094 0.044 0.000 1.049 676 V CA 1.934 64.255 62.300 0.035 0.000 1.024 676 V CB -0.477 31.362 31.823 0.027 0.000 0.648 676 V HN 0.265 nan 8.190 nan 0.000 0.447 677 E N -0.162 120.052 120.200 0.024 0.000 2.077 677 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 677 E C 2.299 178.919 176.600 0.034 0.000 0.989 677 E CA 1.828 58.248 56.400 0.033 0.000 0.800 677 E CB -0.312 29.400 29.700 0.019 0.000 0.746 677 E HN 0.599 nan 8.360 nan 0.000 0.452 678 T N 0.776 115.340 114.554 0.017 0.000 2.746 678 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 678 T C 2.168 176.869 174.700 0.002 0.000 1.039 678 T CA 1.392 63.495 62.100 0.004 0.000 1.142 678 T CB -0.184 68.680 68.868 -0.008 0.000 0.866 678 T HN 0.057 nan 8.240 nan 0.000 0.444 679 S N 1.597 117.311 115.700 0.024 0.000 2.353 679 S HA -0.023 4.445 4.470 -0.002 0.000 0.222 679 S C 2.068 176.741 174.600 0.122 0.000 1.035 679 S CA 1.024 59.249 58.200 0.042 0.000 1.025 679 S CB -0.620 62.646 63.200 0.111 0.000 0.902 679 S HN 0.310 nan 8.310 nan 0.000 0.440 680 L N 1.386 122.713 121.223 0.174 0.000 2.079 680 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 680 L C 2.574 179.537 176.870 0.155 0.000 1.081 680 L CA 1.031 55.998 54.840 0.212 0.000 0.752 680 L CB -0.583 41.556 42.059 0.133 0.000 0.896 680 L HN 0.248 nan 8.230 nan 0.000 0.433 681 S N -0.640 115.105 115.700 0.075 0.000 2.356 681 S HA -0.143 4.326 4.470 -0.002 0.000 0.223 681 S C 2.012 176.616 174.600 0.007 0.000 1.032 681 S CA 0.962 59.185 58.200 0.039 0.000 1.005 681 S CB -0.254 62.955 63.200 0.016 0.000 0.867 681 S HN 0.355 nan 8.310 nan 0.000 0.449 682 R N 0.221 120.681 120.500 -0.067 0.000 2.117 682 R HA -0.085 4.254 4.340 -0.002 0.000 0.243 682 R C 1.991 178.175 176.300 -0.193 0.000 1.143 682 R CA 1.337 57.331 56.100 -0.176 0.000 0.968 682 R CB -0.751 29.364 30.300 -0.307 0.000 0.863 682 R HN 0.443 nan 8.270 nan 0.000 0.444 683 F N 1.061 121.013 119.950 0.004 0.000 2.113 683 F HA -0.126 4.400 4.527 -0.002 0.000 0.297 683 F C 2.407 178.207 175.800 0.000 0.000 1.103 683 F CA 0.979 58.980 58.000 0.002 0.000 1.248 683 F CB -0.114 38.888 39.000 0.004 0.000 0.999 683 F HN -0.051 nan 8.300 nan 0.000 0.475 684 E N -0.002 120.307 120.200 0.182 0.000 2.204 684 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 684 E C 1.942 178.579 176.600 0.061 0.000 0.989 684 E CA 0.699 57.161 56.400 0.103 0.000 0.824 684 E CB -0.298 29.452 29.700 0.082 0.000 0.756 684 E HN 0.394 nan 8.360 nan 0.000 0.477 685 Q N 0.015 119.839 119.800 0.040 0.000 2.224 685 Q HA -0.082 4.257 4.340 -0.002 0.000 0.203 685 Q C 0.331 176.339 176.000 0.014 0.000 0.970 685 Q CA 1.035 56.846 55.803 0.014 0.000 0.865 685 Q CB 0.184 28.915 28.738 -0.011 0.000 0.922 685 Q HN 0.156 nan 8.270 nan 0.000 0.445 686 N N -1.140 117.577 118.700 0.030 0.000 2.234 686 N HA 0.175 4.914 4.740 -0.002 0.000 0.227 686 N C -0.083 175.458 175.510 0.053 0.000 1.151 686 N CA 0.675 53.744 53.050 0.033 0.000 0.865 686 N CB 1.265 39.769 38.487 0.027 0.000 1.066 686 N HN 0.263 nan 8.380 nan 0.000 0.515 687 G N 0.850 109.683 108.800 0.055 0.000 2.283 687 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.280 687 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.280 687 G C -0.205 174.726 174.900 0.053 0.000 1.029 687 G CA 0.076 45.203 45.100 0.045 0.000 0.840 687 G HN 0.356 nan 8.290 nan 0.000 0.505 688 I N 1.601 122.232 120.570 0.103 0.000 2.306 688 I HA 0.330 4.499 4.170 -0.002 0.000 0.288 688 I C -2.024 174.109 176.117 0.027 0.000 1.036 688 I CA -2.444 58.905 61.300 0.083 0.000 1.221 688 I CB 1.647 39.758 38.000 0.185 0.000 1.385 688 I HN -0.134 nan 8.210 nan 0.000 0.472 689 P HA 0.166 nan 4.420 nan 0.000 0.281 689 P C -0.705 176.527 177.300 -0.114 0.000 1.252 689 P CA -0.262 62.813 63.100 -0.041 0.000 0.778 689 P CB 0.957 32.639 31.700 -0.031 0.000 0.895 690 V N 4.889 124.736 119.914 -0.113 0.000 2.347 690 V HA 0.161 4.280 4.120 -0.002 0.000 0.280 690 V C 1.660 177.689 176.094 -0.108 0.000 1.021 690 V CA -0.258 61.938 62.300 -0.173 0.000 0.847 690 V CB 1.087 32.797 31.823 -0.188 0.000 0.990 690 V HN 0.468 nan 8.190 nan 0.000 0.444 691 K N 4.069 124.373 120.400 -0.160 0.000 1.991 691 K HA 0.053 4.372 4.320 -0.002 0.000 0.212 691 K C 0.871 177.426 176.600 -0.074 0.000 1.049 691 K CA 1.762 57.950 56.287 -0.165 0.000 0.932 691 K CB -0.231 32.041 32.500 -0.379 0.000 0.717 691 K HN 0.909 nan 8.250 nan 0.000 0.441 692 G N -2.191 106.525 108.800 -0.140 0.000 2.682 692 G HA2 0.496 4.454 3.960 -0.002 0.000 0.303 692 G HA3 0.496 4.454 3.960 -0.002 0.000 0.303 692 G C -1.762 173.165 174.900 0.046 0.000 1.341 692 G CA -0.667 44.483 45.100 0.083 0.000 0.784 692 G HN -0.012 nan 8.290 nan 0.000 0.497 693 V N 0.183 120.173 119.914 0.127 0.000 2.628 693 V HA 0.575 4.694 4.120 -0.002 0.000 0.306 693 V C -0.514 175.654 176.094 0.123 0.000 1.045 693 V CA -0.575 61.783 62.300 0.097 0.000 0.905 693 V CB 1.727 33.604 31.823 0.090 0.000 0.997 693 V HN 0.562 nan 8.190 nan 0.000 0.436 694 I N 4.347 124.977 120.570 0.099 0.000 2.362 694 I HA 0.383 4.552 4.170 -0.002 0.000 0.289 694 I C -0.432 175.742 176.117 0.094 0.000 0.994 694 I CA -0.257 61.107 61.300 0.106 0.000 1.158 694 I CB 1.564 39.623 38.000 0.099 0.000 1.315 694 I HN 0.381 nan 8.210 nan 0.000 0.451 695 L N 6.739 128.014 121.223 0.086 0.000 2.282 695 L HA 0.291 4.630 4.340 -0.002 0.000 0.287 695 L C 0.005 176.909 176.870 0.056 0.000 1.075 695 L CA -0.131 54.754 54.840 0.075 0.000 0.839 695 L CB 0.198 42.296 42.059 0.064 0.000 1.219 695 L HN 0.588 nan 8.230 nan 0.000 0.434 696 N N 0.878 119.622 118.700 0.074 0.000 2.476 696 N HA 0.211 4.950 4.740 -0.002 0.000 0.275 696 N C 0.264 175.796 175.510 0.036 0.000 1.190 696 N CA 0.002 53.092 53.050 0.065 0.000 0.977 696 N CB 1.252 39.795 38.487 0.093 0.000 1.200 696 N HN 0.412 nan 8.380 nan 0.000 0.515 697 S N -0.353 115.345 115.700 -0.003 0.000 3.614 697 S HA -0.168 4.301 4.470 -0.002 0.000 0.360 697 S C 0.059 174.662 174.600 0.006 0.000 1.023 697 S CA 0.184 58.390 58.200 0.011 0.000 1.114 697 S CB -1.808 61.422 63.200 0.049 0.000 0.907 697 S HN 0.438 nan 8.310 nan 0.000 0.470 698 I N 1.937 122.344 120.570 -0.272 0.000 2.575 698 I HA 0.451 4.620 4.170 -0.002 0.000 0.285 698 I C 0.472 176.156 176.117 -0.722 0.000 1.085 698 I CA -0.067 60.722 61.300 -0.851 0.000 1.403 698 I CB 0.552 37.860 38.000 -1.153 0.000 1.409 698 I HN 0.375 nan 8.210 nan 0.000 0.557 699 F N 3.221 122.762 119.950 -0.681 0.000 2.599 699 F HA 0.736 5.263 4.527 -0.001 0.000 0.311 699 F C -0.579 174.992 175.800 -0.382 0.000 1.076 699 F CA -1.451 56.303 58.000 -0.410 0.000 0.937 699 F CB 0.973 39.903 39.000 -0.118 0.000 1.282 699 F HN 0.337 nan 8.300 nan 0.000 0.460 700 R N 0.729 121.242 120.500 0.021 0.000 2.457 700 R HA 0.611 4.950 4.340 -0.002 0.000 0.284 700 R C -0.624 175.750 176.300 0.124 0.000 1.024 700 R CA -1.085 55.039 56.100 0.041 0.000 1.025 700 R CB 0.846 31.227 30.300 0.135 0.000 1.063 700 R HN 0.862 nan 8.270 nan 0.000 0.493 701 R N 1.282 121.789 120.500 0.012 0.000 4.017 701 R HA 0.521 4.860 4.340 -0.002 0.000 0.272 701 R C -0.743 175.569 176.300 0.020 0.000 1.516 701 R CA -0.056 56.080 56.100 0.060 0.000 1.519 701 R CB 0.224 30.568 30.300 0.074 0.000 1.422 701 R HN 0.840 nan 8.270 nan 0.000 0.719 702 A N 0.299 123.139 122.820 0.034 0.000 2.435 702 A HA -0.181 4.137 4.320 -0.002 0.000 0.686 702 A C 1.058 178.645 177.584 0.005 0.000 0.138 702 A CA 0.142 52.193 52.037 0.022 0.000 0.024 702 A CB -1.612 17.403 19.000 0.025 0.000 3.974 702 A HN 0.873 nan 8.150 nan 0.000 0.548 703 S N 2.353 118.057 115.700 0.007 0.000 2.419 703 S HA 0.221 4.690 4.470 -0.002 0.000 0.446 703 S C 1.973 176.579 174.600 0.009 0.000 1.104 703 S CA 2.243 60.444 58.200 0.002 0.000 2.562 703 S CB -1.176 62.023 63.200 -0.001 0.000 1.672 703 S HN 2.986 nan 8.310 nan 0.000 0.409 704 A N -0.365 122.443 122.820 -0.020 0.000 4.579 704 A HA -0.141 4.178 4.320 -0.002 0.000 0.260 704 A C 1.160 178.646 177.584 -0.163 0.000 2.314 704 A CA 1.132 53.125 52.037 -0.074 0.000 0.724 704 A CB -1.776 17.251 19.000 0.045 0.000 1.036 704 A HN 0.945 nan 8.150 nan 0.000 0.322 705 Y N -0.013 120.334 120.300 0.078 0.000 2.445 705 Y HA 0.443 4.992 4.550 -0.001 0.000 0.247 705 Y C 1.736 177.708 175.900 0.120 0.000 1.129 705 Y CA 0.762 58.911 58.100 0.083 0.000 1.251 705 Y CB 1.305 39.806 38.460 0.068 0.000 1.176 705 Y HN 0.523 nan 8.280 nan 0.000 0.522 706 Q N -1.342 118.616 119.800 0.263 0.000 7.593 706 Q HA -0.137 4.202 4.340 -0.002 0.000 0.354 706 Q C -0.662 175.483 176.000 0.240 0.000 0.931 706 Q CA 0.424 56.365 55.803 0.230 0.000 0.604 706 Q CB -1.157 27.703 28.738 0.204 0.000 0.247 706 Q HN 0.420 nan 8.270 nan 0.000 0.935 707 D N 0.881 121.497 120.400 0.360 0.000 2.406 707 D HA 0.095 4.734 4.640 -0.002 0.000 0.234 707 D C 0.075 176.365 176.300 -0.018 0.000 1.196 707 D CA 0.603 54.760 54.000 0.262 0.000 0.881 707 D CB 0.280 41.301 40.800 0.369 0.000 1.205 707 D HN 0.090 nan 8.370 nan 0.000 0.453 708 Y N -0.662 119.675 120.300 0.062 0.000 2.308 708 Y HA 0.463 5.011 4.550 -0.002 0.000 0.329 708 Y C 1.538 177.372 175.900 -0.109 0.000 1.111 708 Y CA -0.647 57.473 58.100 0.032 0.000 1.179 708 Y CB 1.105 39.599 38.460 0.055 0.000 1.201 708 Y HN 0.521 nan 8.280 nan 0.000 0.483 709 G N 1.705 110.505 108.800 -0.001 0.000 2.623 709 G HA2 -0.415 3.543 3.960 -0.002 0.000 0.241 709 G HA3 -0.415 3.543 3.960 -0.002 0.000 0.241 709 G C -0.257 174.278 174.900 -0.608 0.000 1.114 709 G CA 0.975 45.975 45.100 -0.166 0.000 0.682 709 G HN 0.925 nan 8.290 nan 0.000 0.524 710 Y N 1.162 120.960 120.300 -0.838 0.000 2.341 710 Y HA 0.657 5.206 4.550 -0.002 0.000 0.337 710 Y C -0.787 174.559 175.900 -0.924 0.000 1.014 710 Y CA -1.797 55.834 58.100 -0.783 0.000 1.111 710 Y CB 0.975 39.107 38.460 -0.546 0.000 1.194 710 Y HN 0.235 nan 8.280 nan 0.000 0.462 711 Y N 3.800 123.590 120.300 -0.850 0.000 2.354 711 Y HA 0.365 4.914 4.550 -0.002 0.000 0.330 711 Y C -1.052 174.184 175.900 -1.107 0.000 1.011 711 Y CA -1.276 56.313 58.100 -0.852 0.000 1.099 711 Y CB 1.444 39.645 38.460 -0.432 0.000 1.179 711 Y HN 0.582 nan 8.280 nan 0.000 0.442 712 E N 1.629 121.252 120.200 -0.962 0.000 2.155 712 E HA 0.539 4.888 4.350 -0.002 0.000 0.264 712 E C -2.041 174.232 176.600 -0.545 0.000 0.886 712 E CA -0.948 55.081 56.400 -0.619 0.000 0.752 712 E CB 1.158 30.665 29.700 -0.321 0.000 1.133 712 E HN 0.495 nan 8.360 nan 0.000 0.414 713 Y N 1.473 121.755 120.300 -0.030 0.000 2.345 713 Y HA 0.275 4.824 4.550 -0.002 0.000 0.331 713 Y C -0.083 175.862 175.900 0.075 0.000 0.959 713 Y CA -1.113 57.003 58.100 0.027 0.000 1.204 713 Y CB 1.703 40.173 38.460 0.017 0.000 1.135 713 Y HN 0.628 nan 8.280 nan 0.000 0.477 714 E N 2.668 122.999 120.200 0.218 0.000 2.180 714 E HA 0.078 4.427 4.350 -0.002 0.000 0.283 714 E C -1.329 175.406 176.600 0.226 0.000 1.061 714 E CA -0.253 56.250 56.400 0.170 0.000 0.861 714 E CB 0.459 30.222 29.700 0.105 0.000 1.056 714 E HN 0.603 nan 8.360 nan 0.000 0.407 715 Y N 4.474 124.804 120.300 0.051 0.000 2.726 715 Y HA 0.200 4.749 4.550 -0.002 0.000 0.367 715 Y C -0.562 175.349 175.900 0.019 0.000 1.038 715 Y CA -0.810 57.309 58.100 0.032 0.000 1.174 715 Y CB 0.234 38.709 38.460 0.026 0.000 1.265 715 Y HN 0.310 nan 8.280 nan 0.000 0.622 716 K N 1.646 122.006 120.400 -0.066 0.000 2.437 716 K HA 0.065 4.384 4.320 -0.002 0.000 0.277 716 K C 0.515 177.052 176.600 -0.105 0.000 1.073 716 K CA 0.279 56.528 56.287 -0.063 0.000 1.105 716 K CB 0.293 32.757 32.500 -0.060 0.000 0.881 716 K HN 0.384 nan 8.250 nan 0.000 0.475 717 S N 2.521 118.196 115.700 -0.042 0.000 2.579 717 S HA 0.004 4.473 4.470 -0.002 0.000 0.275 717 S C 0.370 174.946 174.600 -0.041 0.000 1.345 717 S CA -0.494 57.685 58.200 -0.034 0.000 1.031 717 S CB 0.669 63.868 63.200 -0.001 0.000 0.892 717 S HN 0.635 nan 8.310 nan 0.000 0.529 718 D N -0.165 120.212 120.400 -0.038 0.000 2.500 718 D HA 0.534 5.173 4.640 -0.002 0.000 0.218 718 D C 0.462 176.750 176.300 -0.020 0.000 1.140 718 D CA 0.347 54.327 54.000 -0.033 0.000 0.830 718 D CB 0.113 40.885 40.800 -0.046 0.000 1.055 718 D HN 0.738 nan 8.370 nan 0.000 0.512 719 A N 0.000 122.812 122.820 -0.014 0.000 2.254 719 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 719 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 719 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 719 A HN 0.000 nan 8.150 nan 0.000 0.486