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_M DATA FIRST_RESID 450 DATA SEQUENCE NRGIESPQVL EEHGISVYAS IPLSEWQKAR DSXXXXXXXX XXXXXQLLAV 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 YYEYEYKSD 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 0.000 175.489 175.510 -0.035 0.000 1.280 450 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 450 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 451 R N 0.499 120.974 120.500 -0.043 0.000 2.674 451 R HA 0.811 5.150 4.340 -0.001 0.000 0.266 451 R C 0.484 176.744 176.300 -0.066 0.000 1.016 451 R CA -0.753 55.319 56.100 -0.048 0.000 1.062 451 R CB 0.401 30.675 30.300 -0.044 0.000 1.142 451 R HN 0.421 nan 8.270 nan 0.000 0.517 452 G N 1.658 110.413 108.800 -0.075 0.000 2.380 452 G HA2 0.180 4.140 3.960 -0.001 0.000 0.242 452 G HA3 0.180 4.140 3.960 -0.001 0.000 0.242 452 G C 0.071 174.879 174.900 -0.154 0.000 1.298 452 G CA -0.812 44.224 45.100 -0.107 0.000 0.878 452 G HN 0.544 nan 8.290 nan 0.000 0.542 453 I N 1.577 122.054 120.570 -0.155 0.000 2.872 453 I HA -0.073 4.096 4.170 -0.001 0.000 0.287 453 I C 1.290 177.241 176.117 -0.278 0.000 1.197 453 I CA 0.691 61.901 61.300 -0.149 0.000 1.390 453 I CB 0.537 38.492 38.000 -0.075 0.000 1.400 453 I HN 0.685 nan 8.210 nan 0.000 0.544 454 E N 2.788 122.877 120.200 -0.186 0.000 2.476 454 E HA 0.141 4.491 4.350 -0.001 0.000 0.199 454 E C 0.034 176.748 176.600 0.190 0.000 1.021 454 E CA 0.004 56.310 56.400 -0.158 0.000 0.907 454 E CB 0.596 30.270 29.700 -0.044 0.000 0.974 454 E HN 0.570 nan 8.360 nan 0.000 0.489 455 S N -0.992 114.797 115.700 0.149 0.000 2.537 455 S HA 0.246 4.715 4.470 -0.001 0.000 0.271 455 S C -2.466 172.210 174.600 0.126 0.000 1.148 455 S CA -1.327 56.985 58.200 0.187 0.000 0.868 455 S CB 1.138 64.404 63.200 0.111 0.000 1.115 455 S HN -0.219 nan 8.310 nan 0.000 0.461 456 P HA -0.084 nan 4.420 nan 0.000 0.220 456 P C 1.184 178.533 177.300 0.082 0.000 1.148 456 P CA 0.847 64.004 63.100 0.094 0.000 0.803 456 P CB 0.148 31.902 31.700 0.089 0.000 0.782 457 Q N -0.388 119.459 119.800 0.079 0.000 2.124 457 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 457 Q C 2.159 178.206 176.000 0.078 0.000 0.977 457 Q CA 1.203 57.048 55.803 0.070 0.000 0.850 457 Q CB -1.744 27.029 28.738 0.058 0.000 0.901 457 Q HN 0.179 nan 8.270 nan 0.000 0.429 458 V N 1.330 121.284 119.914 0.066 0.000 2.250 458 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 458 V C 2.321 178.491 176.094 0.127 0.000 1.060 458 V CA 1.736 64.079 62.300 0.072 0.000 1.030 458 V CB -0.622 31.201 31.823 0.001 0.000 0.643 458 V HN 0.196 nan 8.190 nan 0.000 0.445 459 L N -0.626 120.646 121.223 0.082 0.000 2.072 459 L HA -0.027 4.312 4.340 -0.001 0.000 0.205 459 L C 2.505 179.454 176.870 0.132 0.000 1.079 459 L CA 1.474 56.368 54.840 0.089 0.000 0.752 459 L CB -1.307 40.792 42.059 0.066 0.000 0.906 459 L HN 0.321 nan 8.230 nan 0.000 0.436 460 E N 0.241 120.504 120.200 0.106 0.000 2.085 460 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 460 E C 1.943 178.591 176.600 0.080 0.000 0.994 460 E CA 1.444 57.894 56.400 0.084 0.000 0.801 460 E CB -0.021 29.718 29.700 0.064 0.000 0.743 460 E HN 0.710 nan 8.360 nan 0.000 0.453 461 E N -0.061 120.196 120.200 0.095 0.000 2.268 461 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 461 E C 1.005 177.573 176.600 -0.053 0.000 0.995 461 E CA 1.071 57.489 56.400 0.030 0.000 0.836 461 E CB -0.354 29.358 29.700 0.020 0.000 0.763 461 E HN 0.352 nan 8.360 nan 0.000 0.491 462 H N -0.100 118.980 119.070 0.018 0.000 2.524 462 H HA 0.280 4.835 4.556 -0.001 0.000 0.280 462 H C 0.837 176.180 175.328 0.025 0.000 1.018 462 H CA 0.538 56.597 56.048 0.019 0.000 1.165 462 H CB 0.913 30.686 29.762 0.018 0.000 1.411 462 H HN 0.401 nan 8.280 nan 0.000 0.569 463 G N 0.854 109.709 108.800 0.093 0.000 2.160 463 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.244 463 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.244 463 G C -0.058 174.895 174.900 0.087 0.000 1.022 463 G CA 0.121 45.264 45.100 0.071 0.000 0.741 463 G HN 0.369 nan 8.290 nan 0.000 0.508 464 I N 2.099 122.731 120.570 0.103 0.000 2.354 464 I HA 0.363 4.533 4.170 -0.001 0.000 0.286 464 I C 0.736 176.915 176.117 0.103 0.000 1.007 464 I CA -0.588 60.772 61.300 0.101 0.000 1.167 464 I CB 1.733 39.791 38.000 0.096 0.000 1.320 464 I HN 0.255 nan 8.210 nan 0.000 0.458 465 S N 5.607 121.380 115.700 0.122 0.000 2.481 465 S HA 0.363 4.832 4.470 -0.001 0.000 0.276 465 S C -0.113 174.585 174.600 0.163 0.000 1.247 465 S CA -0.831 57.443 58.200 0.124 0.000 1.053 465 S CB 0.984 64.265 63.200 0.136 0.000 0.925 465 S HN 0.317 nan 8.310 nan 0.000 0.491 466 V N 5.030 125.005 119.914 0.101 0.000 2.372 466 V HA 0.111 4.230 4.120 -0.001 0.000 0.261 466 V C 0.397 176.549 176.094 0.096 0.000 1.055 466 V CA -0.268 62.102 62.300 0.117 0.000 0.930 466 V CB -0.772 31.104 31.823 0.088 0.000 1.031 466 V HN 0.976 nan 8.190 nan 0.000 0.479 467 Y N 3.359 123.689 120.300 0.050 0.000 2.395 467 Y HA 0.331 4.880 4.550 -0.001 0.000 0.293 467 Y C 1.219 177.151 175.900 0.052 0.000 1.123 467 Y CA 1.053 59.183 58.100 0.050 0.000 1.227 467 Y CB 0.504 38.990 38.460 0.043 0.000 1.012 467 Y HN 0.711 nan 8.280 nan 0.000 0.552 468 A N -1.363 121.563 122.820 0.175 0.000 2.605 468 A HA 0.637 4.957 4.320 -0.001 0.000 0.294 468 A C -0.972 176.675 177.584 0.106 0.000 1.062 468 A CA -0.675 51.438 52.037 0.126 0.000 0.682 468 A CB 0.783 19.861 19.000 0.130 0.000 1.278 468 A HN -0.136 nan 8.150 nan 0.000 0.410 469 S N 1.274 117.033 115.700 0.097 0.000 2.542 469 S HA 0.435 4.905 4.470 -0.001 0.000 0.245 469 S C -0.592 174.035 174.600 0.046 0.000 1.325 469 S CA -0.161 58.076 58.200 0.062 0.000 1.176 469 S CB 0.004 63.263 63.200 0.098 0.000 1.045 469 S HN 0.503 nan 8.310 nan 0.000 0.481 470 I N 4.544 125.130 120.570 0.027 0.000 2.379 470 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 470 I C -2.178 173.905 176.117 -0.056 0.000 1.063 470 I CA -2.023 59.308 61.300 0.052 0.000 1.351 470 I CB 0.667 38.752 38.000 0.142 0.000 1.410 470 I HN 0.268 nan 8.210 nan 0.000 0.505 471 P HA 0.079 nan 4.420 nan 0.000 0.273 471 P C -0.534 176.739 177.300 -0.046 0.000 1.250 471 P CA -0.546 62.465 63.100 -0.150 0.000 0.793 471 P CB 0.631 32.346 31.700 0.027 0.000 1.011 472 L N 0.902 122.098 121.223 -0.046 0.000 2.361 472 L HA 0.194 4.533 4.340 -0.001 0.000 0.278 472 L C 0.433 177.329 176.870 0.043 0.000 1.113 472 L CA -0.056 54.782 54.840 -0.002 0.000 0.849 472 L CB 0.233 42.320 42.059 0.046 0.000 1.155 472 L HN 0.289 nan 8.230 nan 0.000 0.452 473 S N 2.994 118.726 115.700 0.055 0.000 2.448 473 S HA 0.083 4.552 4.470 -0.001 0.000 0.279 473 S C 0.843 175.527 174.600 0.140 0.000 1.195 473 S CA -0.521 57.763 58.200 0.141 0.000 1.051 473 S CB 1.081 64.422 63.200 0.235 0.000 0.948 473 S HN 0.802 nan 8.310 nan 0.000 0.493 474 E N 3.958 124.248 120.200 0.150 0.000 2.216 474 E HA 0.015 4.364 4.350 -0.001 0.000 0.192 474 E C 1.230 177.933 176.600 0.170 0.000 0.988 474 E CA 0.932 57.405 56.400 0.121 0.000 0.834 474 E CB -0.117 29.639 29.700 0.093 0.000 0.772 474 E HN 0.926 nan 8.360 nan 0.000 0.479 475 W N 0.721 122.047 121.300 0.043 0.000 2.355 475 W HA -0.220 4.439 4.660 -0.001 0.000 0.309 475 W C 2.294 178.847 176.519 0.056 0.000 1.206 475 W CA 1.804 59.179 57.345 0.050 0.000 1.284 475 W CB -0.148 29.351 29.460 0.065 0.000 1.145 475 W HN 0.097 nan 8.180 nan 0.000 0.502 476 Q N 1.078 121.203 119.800 0.541 0.000 2.046 476 Q HA -0.222 4.118 4.340 -0.001 0.000 0.200 476 Q C 2.245 178.314 176.000 0.115 0.000 0.975 476 Q CA 2.349 58.389 55.803 0.394 0.000 0.836 476 Q CB -0.576 28.408 28.738 0.410 0.000 0.896 476 Q HN 0.259 nan 8.270 nan 0.000 0.428 477 K N -0.771 119.672 120.400 0.071 0.000 2.074 477 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 477 K C 1.864 178.446 176.600 -0.031 0.000 1.048 477 K CA 1.392 57.682 56.287 0.005 0.000 0.926 477 K CB -0.320 32.181 32.500 0.002 0.000 0.713 477 K HN 0.296 nan 8.250 nan 0.000 0.444 478 A N 0.954 123.738 122.820 -0.059 0.000 1.873 478 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 478 A C 2.082 179.567 177.584 -0.166 0.000 1.186 478 A CA 1.481 53.447 52.037 -0.117 0.000 0.616 478 A CB -0.404 18.501 19.000 -0.158 0.000 0.823 478 A HN 0.220 nan 8.150 nan 0.000 0.442 479 R N 0.233 120.585 120.500 -0.247 0.000 2.148 479 R HA -0.046 4.293 4.340 -0.001 0.000 0.227 479 R C 1.418 177.654 176.300 -0.107 0.000 1.103 479 R CA 1.432 57.379 56.100 -0.255 0.000 0.983 479 R CB -0.360 29.679 30.300 -0.435 0.000 0.874 479 R HN 0.547 nan 8.270 nan 0.000 0.451 480 D N -0.593 119.776 120.400 -0.052 0.000 2.103 480 D HA -0.037 4.603 4.640 -0.001 0.000 0.199 480 D C 0.907 177.188 176.300 -0.031 0.000 0.978 480 D CA 0.828 54.819 54.000 -0.015 0.000 0.829 480 D CB -0.339 40.466 40.800 0.007 0.000 0.981 480 D HN 0.039 nan 8.370 nan 0.000 0.464 496 L N 5.554 126.870 121.223 0.154 0.000 2.919 496 L HA -0.215 4.125 4.340 -0.001 0.000 0.289 496 L C 1.858 178.754 176.870 0.042 0.000 1.050 496 L CA 0.247 55.139 54.840 0.086 0.000 1.071 496 L CB -0.210 41.885 42.059 0.059 0.000 1.499 496 L HN 0.658 nan 8.230 nan 0.000 0.443 497 L N 4.669 125.898 121.223 0.010 0.000 2.079 497 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 497 L C 2.508 179.210 176.870 -0.279 0.000 1.081 497 L CA 2.287 56.996 54.840 -0.218 0.000 0.752 497 L CB -0.333 41.711 42.059 -0.026 0.000 0.896 497 L HN 0.664 nan 8.230 nan 0.000 0.433 498 A N -1.482 121.235 122.820 -0.172 0.000 2.076 498 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 498 A C 2.112 179.627 177.584 -0.114 0.000 1.160 498 A CA 2.069 54.021 52.037 -0.141 0.000 0.653 498 A CB -0.713 18.220 19.000 -0.112 0.000 0.801 498 A HN 0.377 nan 8.150 nan 0.000 0.455 499 V N -1.503 118.354 119.914 -0.094 0.000 2.627 499 V HA 0.074 4.193 4.120 -0.001 0.000 0.239 499 V C 2.739 178.785 176.094 -0.081 0.000 1.077 499 V CA 1.140 63.411 62.300 -0.049 0.000 1.103 499 V CB -1.162 30.670 31.823 0.014 0.000 0.802 499 V HN 0.496 nan 8.190 nan 0.000 0.482 500 G N 0.492 109.219 108.800 -0.122 0.000 2.446 500 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 500 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 500 G C 0.782 175.434 174.900 -0.413 0.000 1.168 500 G CA 1.275 46.297 45.100 -0.131 0.000 0.771 500 G HN 0.522 nan 8.290 nan 0.000 0.551 501 N N -0.451 117.772 118.700 -0.795 0.000 2.707 501 N HA 0.336 5.076 4.740 -0.001 0.000 0.249 501 N C -2.294 172.971 175.510 -0.408 0.000 1.299 501 N CA -1.701 50.931 53.050 -0.696 0.000 0.769 501 N CB 1.759 39.434 38.487 -1.354 0.000 1.236 501 N HN -0.145 nan 8.380 nan 0.000 0.524 502 P HA -0.013 nan 4.420 nan 0.000 0.229 502 P C 0.995 178.234 177.300 -0.101 0.000 1.160 502 P CA 0.974 63.986 63.100 -0.147 0.000 0.777 502 P CB 0.150 31.793 31.700 -0.095 0.000 0.814 503 T N -5.023 109.476 114.554 -0.093 0.000 3.055 503 T HA -0.043 4.307 4.350 -0.001 0.000 0.265 503 T C 0.856 175.538 174.700 -0.030 0.000 1.111 503 T CA -0.068 62.007 62.100 -0.042 0.000 1.118 503 T CB -0.845 68.010 68.868 -0.021 0.000 0.909 503 T HN 0.026 nan 8.240 nan 0.000 0.501 504 D N 1.142 121.499 120.400 -0.072 0.000 2.571 504 D HA -0.027 4.613 4.640 -0.001 0.000 0.231 504 D C 1.268 177.580 176.300 0.021 0.000 1.133 504 D CA 0.098 54.079 54.000 -0.032 0.000 0.862 504 D CB 0.666 41.417 40.800 -0.081 0.000 1.179 504 D HN 0.218 nan 8.370 nan 0.000 0.474 505 L N 3.479 124.739 121.223 0.062 0.000 2.127 505 L HA -0.225 4.114 4.340 -0.001 0.000 0.211 505 L C 2.547 179.477 176.870 0.100 0.000 1.089 505 L CA 1.302 56.195 54.840 0.088 0.000 0.757 505 L CB -0.348 41.780 42.059 0.115 0.000 0.899 505 L HN 0.485 nan 8.230 nan 0.000 0.434 506 A N 0.272 123.159 122.820 0.112 0.000 1.902 506 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 506 A C 2.128 179.768 177.584 0.093 0.000 1.181 506 A CA 1.369 53.495 52.037 0.148 0.000 0.623 506 A CB -0.406 18.747 19.000 0.255 0.000 0.818 506 A HN 0.270 nan 8.150 nan 0.000 0.443 507 I N 0.037 120.628 120.570 0.035 0.000 2.315 507 I HA -0.126 4.043 4.170 -0.001 0.000 0.248 507 I C 2.268 178.383 176.117 -0.004 0.000 1.117 507 I CA 1.064 62.351 61.300 -0.022 0.000 1.404 507 I CB -1.464 36.495 38.000 -0.069 0.000 1.071 507 I HN 0.319 nan 8.210 nan 0.000 0.419 508 E N 1.061 121.272 120.200 0.019 0.000 2.110 508 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 508 E C 2.312 178.935 176.600 0.038 0.000 0.988 508 E CA 1.360 57.776 56.400 0.027 0.000 0.804 508 E CB -0.076 29.649 29.700 0.042 0.000 0.745 508 E HN 0.450 nan 8.360 nan 0.000 0.458 509 A N 0.802 123.659 122.820 0.061 0.000 1.930 509 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 509 A C 2.273 179.892 177.584 0.058 0.000 1.175 509 A CA 0.821 52.904 52.037 0.076 0.000 0.627 509 A CB -0.480 18.584 19.000 0.108 0.000 0.815 509 A HN 0.166 nan 8.150 nan 0.000 0.443 510 I N -1.032 119.560 120.570 0.036 0.000 2.439 510 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 510 I C 2.667 178.783 176.117 -0.001 0.000 1.139 510 I CA 0.897 62.201 61.300 0.007 0.000 1.438 510 I CB -0.236 37.738 38.000 -0.043 0.000 1.085 510 I HN 0.254 nan 8.210 nan 0.000 0.427 511 R N 0.187 120.686 120.500 -0.003 0.000 2.092 511 R HA -0.098 4.242 4.340 -0.001 0.000 0.231 511 R C 2.476 178.783 176.300 0.011 0.000 1.119 511 R CA 1.526 57.622 56.100 -0.006 0.000 0.970 511 R CB -0.252 30.041 30.300 -0.011 0.000 0.864 511 R HN 0.272 nan 8.270 nan 0.000 0.440 512 S N 1.226 116.941 115.700 0.026 0.000 2.368 512 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 512 S C 1.776 176.414 174.600 0.063 0.000 1.030 512 S CA 0.909 59.131 58.200 0.037 0.000 0.999 512 S CB -0.212 63.013 63.200 0.042 0.000 0.844 512 S HN 0.169 nan 8.310 nan 0.000 0.459 513 L N 2.356 123.622 121.223 0.072 0.000 2.046 513 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 513 L C 2.348 179.274 176.870 0.094 0.000 1.077 513 L CA 1.697 56.599 54.840 0.103 0.000 0.747 513 L CB -0.571 41.536 42.059 0.080 0.000 0.896 513 L HN 0.162 nan 8.230 nan 0.000 0.432 514 R N -1.223 119.308 120.500 0.052 0.000 2.091 514 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 514 R C 1.939 178.292 176.300 0.088 0.000 1.136 514 R CA 2.073 58.199 56.100 0.044 0.000 0.959 514 R CB -0.463 29.839 30.300 0.004 0.000 0.856 514 R HN 0.438 nan 8.270 nan 0.000 0.437 515 T N 0.152 114.753 114.554 0.078 0.000 2.746 515 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 515 T C 1.946 176.746 174.700 0.167 0.000 1.039 515 T CA 1.637 63.791 62.100 0.090 0.000 1.142 515 T CB -0.146 68.744 68.868 0.037 0.000 0.866 515 T HN 0.266 nan 8.240 nan 0.000 0.444 516 S N 1.184 116.992 115.700 0.180 0.000 2.368 516 S HA 0.017 4.486 4.470 -0.001 0.000 0.224 516 S C 1.956 176.762 174.600 0.343 0.000 1.029 516 S CA 0.640 59.009 58.200 0.282 0.000 0.988 516 S CB -0.412 62.992 63.200 0.340 0.000 0.838 516 S HN 0.178 nan 8.310 nan 0.000 0.462 517 L N 0.878 122.236 121.223 0.224 0.000 2.017 517 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 517 L C 2.253 179.191 176.870 0.113 0.000 1.073 517 L CA 1.825 56.737 54.840 0.119 0.000 0.745 517 L CB -0.726 41.368 42.059 0.059 0.000 0.894 517 L HN 0.363 nan 8.230 nan 0.000 0.432 518 H N -1.550 117.569 119.070 0.083 0.000 2.321 518 H HA -0.319 4.236 4.556 -0.001 0.000 0.295 518 H C 2.003 177.395 175.328 0.107 0.000 1.102 518 H CA 2.523 58.614 56.048 0.072 0.000 1.266 518 H CB -0.302 29.502 29.762 0.070 0.000 1.363 518 H HN 0.350 nan 8.280 nan 0.000 0.492 519 F N 0.622 120.606 119.950 0.056 0.000 2.113 519 F HA -0.039 4.488 4.527 -0.001 0.000 0.297 519 F C 2.519 178.314 175.800 -0.008 0.000 1.103 519 F CA 1.530 59.544 58.000 0.023 0.000 1.248 519 F CB -1.007 38.045 39.000 0.087 0.000 0.999 519 F HN 0.251 nan 8.300 nan 0.000 0.475 520 A N 0.462 123.239 122.820 -0.071 0.000 1.972 520 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 520 A C 2.279 179.732 177.584 -0.219 0.000 1.169 520 A CA 1.945 53.881 52.037 -0.167 0.000 0.635 520 A CB -0.797 18.214 19.000 0.019 0.000 0.810 520 A HN 0.553 nan 8.150 nan 0.000 0.446 521 M N -1.868 117.622 119.600 -0.182 0.000 2.447 521 M HA 0.032 4.511 4.480 -0.001 0.000 0.264 521 M C 2.071 178.245 176.300 -0.210 0.000 1.095 521 M CA 0.557 55.752 55.300 -0.175 0.000 1.125 521 M CB -0.108 32.409 32.600 -0.138 0.000 1.389 521 M HN 0.296 nan 8.290 nan 0.000 0.459 522 M N 0.660 120.094 119.600 -0.278 0.000 2.132 522 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 522 M C 1.942 178.099 176.300 -0.238 0.000 1.065 522 M CA 1.949 57.091 55.300 -0.264 0.000 1.122 522 M CB -0.821 31.616 32.600 -0.271 0.000 1.365 522 M HN 0.288 nan 8.290 nan 0.000 0.411 523 Q N -1.126 118.481 119.800 -0.322 0.000 2.119 523 Q HA -0.065 4.274 4.340 -0.001 0.000 0.201 523 Q C 1.984 177.879 176.000 -0.174 0.000 0.972 523 Q CA 1.651 57.290 55.803 -0.275 0.000 0.847 523 Q CB -0.235 28.281 28.738 -0.370 0.000 0.903 523 Q HN 0.578 nan 8.270 nan 0.000 0.433 524 A N 0.294 123.015 122.820 -0.165 0.000 2.016 524 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 524 A C 1.028 178.553 177.584 -0.097 0.000 1.162 524 A CA 1.058 53.024 52.037 -0.118 0.000 0.662 524 A CB 0.079 19.009 19.000 -0.117 0.000 0.812 524 A HN 0.432 nan 8.150 nan 0.000 0.450 525 Q N -1.929 117.806 119.800 -0.109 0.000 2.261 525 Q HA -0.225 4.115 4.340 -0.001 0.000 0.155 525 Q C 0.142 176.097 176.000 -0.075 0.000 0.598 525 Q CA 1.231 56.980 55.803 -0.090 0.000 1.376 525 Q CB -1.848 26.847 28.738 -0.071 0.000 1.356 525 Q HN 0.757 nan 8.270 nan 0.000 0.947 526 N N 1.482 120.139 118.700 -0.071 0.000 2.434 526 N HA 0.068 4.808 4.740 -0.001 0.000 0.272 526 N C 0.523 175.996 175.510 -0.062 0.000 1.040 526 N CA 0.230 53.246 53.050 -0.056 0.000 0.956 526 N CB 0.635 39.096 38.487 -0.043 0.000 1.108 526 N HN 0.269 nan 8.380 nan 0.000 0.481 527 N N 2.823 121.491 118.700 -0.053 0.000 2.449 527 N HA -0.034 4.705 4.740 -0.001 0.000 0.191 527 N C -0.405 175.078 175.510 -0.044 0.000 1.161 527 N CA 0.023 53.043 53.050 -0.050 0.000 0.863 527 N CB 0.009 38.472 38.487 -0.040 0.000 0.980 527 N HN 0.133 nan 8.380 nan 0.000 0.458 528 V N 1.822 121.712 119.914 -0.039 0.000 2.439 528 V HA 0.354 4.473 4.120 -0.001 0.000 0.282 528 V C 0.125 176.197 176.094 -0.036 0.000 1.039 528 V CA -0.901 61.382 62.300 -0.030 0.000 0.913 528 V CB 1.685 33.502 31.823 -0.010 0.000 0.983 528 V HN 0.248 nan 8.190 nan 0.000 0.460 529 L N 6.592 127.793 121.223 -0.036 0.000 2.410 529 L HA 0.666 5.006 4.340 -0.001 0.000 0.270 529 L C -0.953 175.899 176.870 -0.030 0.000 0.983 529 L CA -0.534 54.276 54.840 -0.050 0.000 0.822 529 L CB 1.877 43.897 42.059 -0.065 0.000 1.285 529 L HN 0.841 nan 8.230 nan 0.000 0.409 530 M N 5.130 124.707 119.600 -0.038 0.000 2.336 530 M HA 0.436 4.915 4.480 -0.001 0.000 0.342 530 M C -1.411 174.865 176.300 -0.040 0.000 1.128 530 M CA -0.544 54.747 55.300 -0.015 0.000 1.016 530 M CB 1.761 34.360 32.600 -0.001 0.000 1.665 530 M HN 0.755 nan 8.290 nan 0.000 0.445 531 M N 4.126 123.723 119.600 -0.005 0.000 2.114 531 M HA 0.399 4.878 4.480 -0.001 0.000 0.332 531 M C -0.843 175.479 176.300 0.036 0.000 1.014 531 M CA 0.127 55.427 55.300 0.000 0.000 0.956 531 M CB 1.755 34.362 32.600 0.011 0.000 1.551 531 M HN 0.745 nan 8.290 nan 0.000 0.427 532 T N 2.460 117.035 114.554 0.035 0.000 2.916 532 T HA 0.945 5.294 4.350 -0.001 0.000 0.292 532 T C -0.468 174.295 174.700 0.105 0.000 1.064 532 T CA -0.507 61.653 62.100 0.100 0.000 1.011 532 T CB 1.381 70.358 68.868 0.181 0.000 1.152 532 T HN 0.773 nan 8.240 nan 0.000 0.510 533 G N 0.568 109.444 108.800 0.127 0.000 2.714 533 G HA2 0.550 4.509 3.960 -0.001 0.000 0.292 533 G HA3 0.550 4.509 3.960 -0.001 0.000 0.292 533 G C 0.591 175.562 174.900 0.118 0.000 1.308 533 G CA -0.443 44.724 45.100 0.111 0.000 0.964 533 G HN 0.635 nan 8.290 nan 0.000 0.484 534 V N 0.143 120.112 119.914 0.093 0.000 2.273 534 V HA 0.110 4.230 4.120 -0.001 0.000 0.242 534 V C 1.597 177.723 176.094 0.053 0.000 1.035 534 V CA 1.940 64.285 62.300 0.075 0.000 1.013 534 V CB -0.220 31.638 31.823 0.060 0.000 0.652 534 V HN 0.874 nan 8.190 nan 0.000 0.452 535 S N -0.717 115.011 115.700 0.048 0.000 2.671 535 S HA 0.660 5.129 4.470 -0.001 0.000 0.299 535 S C -3.148 171.478 174.600 0.043 0.000 1.116 535 S CA -1.632 56.590 58.200 0.036 0.000 0.912 535 S CB 2.011 65.226 63.200 0.025 0.000 1.130 535 S HN 0.104 nan 8.310 nan 0.000 0.501 536 P HA 0.352 nan 4.420 nan 0.000 0.272 536 P C -0.457 176.867 177.300 0.040 0.000 1.230 536 P CA 0.089 63.214 63.100 0.043 0.000 0.788 536 P CB 0.364 32.082 31.700 0.031 0.000 0.949 537 S N 0.014 115.744 115.700 0.050 0.000 3.608 537 S HA -0.164 4.306 4.470 -0.001 0.000 0.382 537 S C 0.801 175.425 174.600 0.040 0.000 0.945 537 S CA 0.890 59.117 58.200 0.044 0.000 1.256 537 S CB -2.100 61.113 63.200 0.021 0.000 0.913 537 S HN 0.676 nan 8.310 nan 0.000 0.518 538 I N -3.242 117.362 120.570 0.056 0.000 4.323 538 I HA 0.561 4.731 4.170 -0.001 0.000 0.328 538 I C 1.281 177.433 176.117 0.058 0.000 1.310 538 I CA 0.313 61.644 61.300 0.052 0.000 1.186 538 I CB 0.585 38.620 38.000 0.058 0.000 1.130 538 I HN 0.571 nan 8.210 nan 0.000 0.411 539 G N 3.015 111.870 108.800 0.091 0.000 2.143 539 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.175 539 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.175 539 G C 0.798 175.833 174.900 0.226 0.000 1.004 539 G CA 0.333 45.521 45.100 0.146 0.000 0.671 539 G HN 0.499 nan 8.290 nan 0.000 0.512 540 M N -1.052 118.647 119.600 0.164 0.000 2.213 540 M HA 0.023 4.503 4.480 -0.001 0.000 0.263 540 M C 1.930 178.312 176.300 0.137 0.000 1.062 540 M CA 2.352 57.737 55.300 0.141 0.000 1.105 540 M CB -1.104 31.561 32.600 0.109 0.000 1.385 540 M HN 0.012 nan 8.290 nan 0.000 0.417 541 T N 1.019 115.666 114.554 0.155 0.000 2.812 541 T HA -0.062 4.287 4.350 -0.001 0.000 0.264 541 T C 1.357 176.127 174.700 0.117 0.000 1.042 541 T CA 1.524 63.686 62.100 0.103 0.000 1.140 541 T CB -0.525 68.391 68.868 0.080 0.000 0.870 541 T HN 0.511 nan 8.240 nan 0.000 0.445 542 F N 2.100 122.082 119.950 0.053 0.000 2.069 542 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 542 F C 2.208 178.033 175.800 0.042 0.000 1.113 542 F CA 1.105 59.140 58.000 0.058 0.000 1.214 542 F CB -0.653 38.395 39.000 0.081 0.000 0.978 542 F HN -0.109 nan 8.300 nan 0.000 0.474 543 V N -0.485 119.516 119.914 0.146 0.000 2.343 543 V HA -0.334 3.786 4.120 -0.001 0.000 0.247 543 V C 2.754 178.812 176.094 -0.061 0.000 1.051 543 V CA 1.883 64.193 62.300 0.018 0.000 1.036 543 V CB -0.865 31.047 31.823 0.148 0.000 0.654 543 V HN 0.740 nan 8.190 nan 0.000 0.451 544 C N -0.065 119.229 119.300 -0.011 0.000 2.446 544 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 544 C C 3.040 177.996 174.990 -0.056 0.000 1.275 544 C CA 0.895 59.897 59.018 -0.027 0.000 1.727 544 C CB -1.114 26.632 27.740 0.010 0.000 2.010 544 C HN 0.598 nan 8.230 nan 0.000 0.486 545 A N 0.350 123.144 122.820 -0.043 0.000 1.872 545 A HA -0.139 4.180 4.320 -0.001 0.000 0.214 545 A C 1.865 179.402 177.584 -0.078 0.000 1.187 545 A CA 2.061 54.107 52.037 0.014 0.000 0.614 545 A CB -0.878 18.136 19.000 0.023 0.000 0.826 545 A HN 0.754 nan 8.150 nan 0.000 0.442 546 N N -0.524 118.053 118.700 -0.204 0.000 2.188 546 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 546 N C 1.553 176.931 175.510 -0.220 0.000 1.018 546 N CA 1.181 54.077 53.050 -0.257 0.000 0.858 546 N CB -0.206 38.005 38.487 -0.461 0.000 0.989 546 N HN 0.400 nan 8.380 nan 0.000 0.426 547 L N 0.828 121.932 121.223 -0.199 0.000 2.027 547 L HA 0.014 4.353 4.340 -0.001 0.000 0.206 547 L C 2.001 178.730 176.870 -0.235 0.000 1.074 547 L CA 1.456 56.196 54.840 -0.167 0.000 0.745 547 L CB -0.842 41.148 42.059 -0.115 0.000 0.898 547 L HN 0.130 nan 8.230 nan 0.000 0.433 548 A N -0.651 121.959 122.820 -0.350 0.000 1.972 548 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 548 A C 2.420 179.524 177.584 -0.799 0.000 1.169 548 A CA 1.589 53.254 52.037 -0.621 0.000 0.635 548 A CB -1.019 17.454 19.000 -0.878 0.000 0.810 548 A HN 0.579 nan 8.150 nan 0.000 0.446 549 A N -0.682 121.787 122.820 -0.584 0.000 1.858 549 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 549 A C 2.222 179.693 177.584 -0.189 0.000 1.190 549 A CA 1.721 53.587 52.037 -0.286 0.000 0.617 549 A CB -1.022 17.932 19.000 -0.076 0.000 0.827 549 A HN 0.388 nan 8.150 nan 0.000 0.443 550 V N 0.187 119.997 119.914 -0.172 0.000 2.490 550 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 550 V C 2.379 178.407 176.094 -0.110 0.000 1.061 550 V CA 1.987 64.216 62.300 -0.118 0.000 1.064 550 V CB -0.517 31.244 31.823 -0.103 0.000 0.670 550 V HN 0.566 nan 8.190 nan 0.000 0.461 551 I N 0.370 120.851 120.570 -0.148 0.000 2.286 551 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 551 I C 2.642 178.700 176.117 -0.098 0.000 1.104 551 I CA 1.602 62.834 61.300 -0.114 0.000 1.397 551 I CB -0.485 37.439 38.000 -0.126 0.000 1.072 551 I HN 0.467 nan 8.210 nan 0.000 0.417 552 S N 0.555 116.172 115.700 -0.137 0.000 2.399 552 S HA -0.239 4.230 4.470 -0.001 0.000 0.231 552 S C 1.856 176.441 174.600 -0.026 0.000 1.022 552 S CA 0.968 59.130 58.200 -0.063 0.000 0.983 552 S CB -0.536 62.639 63.200 -0.042 0.000 0.803 552 S HN 0.506 nan 8.310 nan 0.000 0.480 553 Q N 0.299 120.075 119.800 -0.040 0.000 2.500 553 Q HA 0.046 4.386 4.340 -0.001 0.000 0.213 553 Q C 0.984 176.968 176.000 -0.026 0.000 0.974 553 Q CA 1.109 56.897 55.803 -0.025 0.000 0.918 553 Q CB -0.304 28.415 28.738 -0.033 0.000 0.980 553 Q HN 0.508 nan 8.270 nan 0.000 0.505 554 T N 0.562 115.097 114.554 -0.032 0.000 3.163 554 T HA 0.043 4.393 4.350 -0.001 0.000 0.252 554 T C -0.157 174.530 174.700 -0.021 0.000 1.056 554 T CA -0.134 61.947 62.100 -0.032 0.000 0.947 554 T CB -0.322 68.521 68.868 -0.042 0.000 1.016 554 T HN 0.445 nan 8.240 nan 0.000 0.554 555 N N 2.182 120.875 118.700 -0.012 0.000 2.681 555 N HA -0.153 4.586 4.740 -0.001 0.000 0.259 555 N C -1.213 174.298 175.510 0.001 0.000 1.066 555 N CA 0.587 53.635 53.050 -0.003 0.000 0.717 555 N CB -0.364 38.120 38.487 -0.005 0.000 0.885 555 N HN 0.138 nan 8.380 nan 0.000 0.547 556 K N 1.679 122.082 120.400 0.006 0.000 2.468 556 K HA 0.336 4.656 4.320 -0.001 0.000 0.252 556 K C -0.377 176.248 176.600 0.042 0.000 0.932 556 K CA -0.670 55.626 56.287 0.015 0.000 0.794 556 K CB 1.528 34.032 32.500 0.006 0.000 1.241 556 K HN 0.206 nan 8.250 nan 0.000 0.428 557 R N 1.935 122.472 120.500 0.062 0.000 2.220 557 R HA 0.254 4.593 4.340 -0.001 0.000 0.340 557 R C -0.222 176.239 176.300 0.268 0.000 1.076 557 R CA -0.418 55.770 56.100 0.145 0.000 0.920 557 R CB 0.326 30.649 30.300 0.038 0.000 1.062 557 R HN 0.209 nan 8.270 nan 0.000 0.469 558 V N 5.125 125.167 119.914 0.212 0.000 2.427 558 V HA 0.329 4.449 4.120 -0.001 0.000 0.286 558 V C -0.227 175.873 176.094 0.010 0.000 1.034 558 V CA -0.941 61.401 62.300 0.069 0.000 0.893 558 V CB 1.630 33.380 31.823 -0.121 0.000 0.982 558 V HN 0.474 nan 8.190 nan 0.000 0.452 559 L N 5.794 126.840 121.223 -0.294 0.000 2.333 559 L HA 0.702 5.042 4.340 -0.001 0.000 0.280 559 L C -0.943 175.834 176.870 -0.156 0.000 1.004 559 L CA -0.437 54.113 54.840 -0.482 0.000 0.820 559 L CB 1.548 42.862 42.059 -1.243 0.000 1.247 559 L HN 0.643 nan 8.230 nan 0.000 0.416 560 L N 6.571 127.810 121.223 0.027 0.000 2.287 560 L HA 0.613 4.953 4.340 -0.001 0.000 0.287 560 L C -1.005 175.889 176.870 0.040 0.000 1.022 560 L CA -0.022 54.867 54.840 0.081 0.000 0.814 560 L CB 1.022 43.242 42.059 0.269 0.000 1.217 560 L HN 0.562 nan 8.230 nan 0.000 0.420 561 I N 4.422 125.014 120.570 0.036 0.000 2.321 561 I HA 0.248 4.418 4.170 -0.001 0.000 0.291 561 I C -0.432 175.738 176.117 0.089 0.000 0.998 561 I CA -0.504 60.834 61.300 0.064 0.000 1.227 561 I CB 1.296 39.341 38.000 0.075 0.000 1.368 561 I HN 0.539 nan 8.210 nan 0.000 0.466 562 D N 5.763 126.217 120.400 0.091 0.000 2.422 562 D HA 0.158 4.797 4.640 -0.001 0.000 0.227 562 D C 0.402 176.767 176.300 0.110 0.000 1.190 562 D CA -0.176 53.881 54.000 0.094 0.000 0.905 562 D CB 0.750 41.609 40.800 0.099 0.000 1.034 562 D HN 0.530 nan 8.370 nan 0.000 0.507 563 C N 2.459 121.826 119.300 0.112 0.000 2.626 563 C HA 0.091 4.551 4.460 -0.001 0.000 0.266 563 C C 0.832 175.861 174.990 0.065 0.000 1.317 563 C CA -0.415 58.661 59.018 0.097 0.000 1.716 563 C CB -0.923 26.881 27.740 0.106 0.000 1.819 563 C HN 0.522 nan 8.230 nan 0.000 0.578 564 D N 0.789 121.238 120.400 0.082 0.000 2.517 564 D HA 0.168 4.807 4.640 -0.001 0.000 0.220 564 D C 0.911 177.263 176.300 0.086 0.000 1.158 564 D CA 0.040 54.089 54.000 0.081 0.000 0.992 564 D CB 0.095 40.957 40.800 0.103 0.000 1.058 564 D HN 0.389 nan 8.370 nan 0.000 0.516 565 M N 1.598 121.233 119.600 0.059 0.000 2.682 565 M HA 0.061 4.541 4.480 -0.001 0.000 0.235 565 M C 1.486 177.817 176.300 0.052 0.000 1.114 565 M CA 0.366 55.699 55.300 0.054 0.000 1.053 565 M CB 0.439 33.057 32.600 0.030 0.000 1.599 565 M HN 0.132 nan 8.290 nan 0.000 0.520 566 R N 0.318 120.852 120.500 0.057 0.000 2.084 566 R HA 0.128 4.467 4.340 -0.001 0.000 0.209 566 R C 1.187 177.527 176.300 0.066 0.000 1.173 566 R CA 0.707 56.836 56.100 0.049 0.000 1.053 566 R CB 0.339 30.661 30.300 0.037 0.000 0.948 566 R HN 0.150 nan 8.270 nan 0.000 0.460 567 K N 0.410 120.863 120.400 0.088 0.000 2.501 567 K HA 0.216 4.535 4.320 -0.001 0.000 0.204 567 K C 0.051 176.764 176.600 0.189 0.000 1.067 567 K CA -0.186 56.163 56.287 0.103 0.000 1.060 567 K CB 1.892 34.432 32.500 0.067 0.000 0.873 567 K HN 0.130 nan 8.250 nan 0.000 0.540 568 G N 1.043 109.966 108.800 0.205 0.000 2.414 568 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.236 568 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.236 568 G C 0.057 175.153 174.900 0.326 0.000 1.293 568 G CA 0.257 45.507 45.100 0.250 0.000 0.869 568 G HN 0.530 nan 8.290 nan 0.000 0.556 569 Y N -1.332 118.929 120.300 -0.066 0.000 2.926 569 Y HA 0.198 4.747 4.550 -0.001 0.000 0.258 569 Y C 1.729 177.356 175.900 -0.456 0.000 1.110 569 Y CA 0.199 58.051 58.100 -0.413 0.000 1.224 569 Y CB -0.540 37.794 38.460 -0.210 0.000 1.276 569 Y HN 0.556 nan 8.280 nan 0.000 0.595 570 T N -2.251 112.001 114.554 -0.503 0.000 2.759 570 T HA -0.314 4.036 4.350 -0.001 0.000 0.269 570 T C 1.690 176.233 174.700 -0.262 0.000 1.042 570 T CA 2.079 63.959 62.100 -0.366 0.000 1.140 570 T CB -0.911 67.866 68.868 -0.151 0.000 0.864 570 T HN 0.747 nan 8.240 nan 0.000 0.455 571 H N 1.655 120.687 119.070 -0.064 0.000 2.353 571 H HA -0.048 4.507 4.556 -0.001 0.000 0.298 571 H C 1.928 177.248 175.328 -0.014 0.000 1.103 571 H CA 1.719 57.746 56.048 -0.036 0.000 1.293 571 H CB -0.718 29.042 29.762 -0.004 0.000 1.372 571 H HN 0.512 nan 8.280 nan 0.000 0.501 572 E N 0.534 120.563 120.200 -0.285 0.000 2.051 572 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 572 E C 2.522 179.102 176.600 -0.033 0.000 0.991 572 E CA 0.950 57.310 56.400 -0.067 0.000 0.799 572 E CB -0.004 29.696 29.700 0.001 0.000 0.748 572 E HN 0.200 nan 8.360 nan 0.000 0.449 573 L N 0.365 121.526 121.223 -0.104 0.000 2.017 573 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 573 L C 2.020 178.855 176.870 -0.058 0.000 1.073 573 L CA 1.472 56.268 54.840 -0.073 0.000 0.745 573 L CB -0.069 41.881 42.059 -0.182 0.000 0.894 573 L HN 0.122 nan 8.230 nan 0.000 0.432 574 L N -1.117 120.042 121.223 -0.106 0.000 2.592 574 L HA 0.312 4.652 4.340 -0.001 0.000 0.227 574 L C 0.909 177.716 176.870 -0.104 0.000 1.127 574 L CA 0.265 55.018 54.840 -0.146 0.000 0.884 574 L CB -0.660 41.219 42.059 -0.300 0.000 1.065 574 L HN 0.373 nan 8.230 nan 0.000 0.457 575 G N 1.323 110.097 108.800 -0.044 0.000 2.422 575 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.290 575 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.290 575 G C -0.113 174.782 174.900 -0.009 0.000 1.059 575 G CA 0.261 45.355 45.100 -0.011 0.000 1.242 575 G HN 0.243 nan 8.290 nan 0.000 0.520 576 T N 1.333 115.901 114.554 0.023 0.000 2.903 576 T HA 0.600 4.950 4.350 -0.001 0.000 0.299 576 T C 0.223 174.964 174.700 0.068 0.000 1.093 576 T CA -0.471 61.647 62.100 0.031 0.000 1.002 576 T CB 1.471 70.347 68.868 0.012 0.000 1.127 576 T HN 0.720 nan 8.240 nan 0.000 0.488 577 N N 1.187 119.903 118.700 0.027 0.000 2.483 577 N HA 0.155 4.895 4.740 -0.001 0.000 0.269 577 N C 0.040 175.517 175.510 -0.055 0.000 1.209 577 N CA -0.456 52.595 53.050 0.002 0.000 0.969 577 N CB 0.573 39.056 38.487 -0.006 0.000 1.173 577 N HN 0.449 nan 8.380 nan 0.000 0.475 578 N N 0.022 118.640 118.700 -0.137 0.000 2.268 578 N HA 0.069 4.809 4.740 -0.001 0.000 0.204 578 N C -0.865 174.562 175.510 -0.137 0.000 1.124 578 N CA -0.275 52.620 53.050 -0.258 0.000 0.838 578 N CB 0.041 38.222 38.487 -0.510 0.000 0.994 578 N HN 0.365 nan 8.380 nan 0.000 0.489 579 V N 1.933 121.800 119.914 -0.078 0.000 2.529 579 V HA 0.021 4.140 4.120 -0.001 0.000 0.292 579 V C 0.304 176.372 176.094 -0.043 0.000 1.028 579 V CA -0.411 61.858 62.300 -0.051 0.000 1.074 579 V CB 0.115 31.918 31.823 -0.033 0.000 0.958 579 V HN 0.424 nan 8.190 nan 0.000 0.481 580 N N 3.283 121.960 118.700 -0.038 0.000 2.696 580 N HA -0.148 4.592 4.740 -0.001 0.000 0.256 580 N C 0.399 175.891 175.510 -0.030 0.000 1.031 580 N CA 1.067 54.097 53.050 -0.032 0.000 0.730 580 N CB -0.696 37.773 38.487 -0.030 0.000 0.894 580 N HN 1.017 nan 8.380 nan 0.000 0.544 581 G N -0.597 108.184 108.800 -0.032 0.000 2.510 581 G HA2 0.372 4.332 3.960 -0.001 0.000 0.280 581 G HA3 0.372 4.332 3.960 -0.001 0.000 0.280 581 G C 1.335 176.237 174.900 0.003 0.000 1.386 581 G CA -0.197 44.892 45.100 -0.019 0.000 1.047 581 G HN 0.275 nan 8.290 nan 0.000 0.527 582 L N 0.343 121.584 121.223 0.029 0.000 2.021 582 L HA -0.164 4.175 4.340 -0.001 0.000 0.215 582 L C 3.025 179.925 176.870 0.048 0.000 1.074 582 L CA 2.936 57.811 54.840 0.059 0.000 0.760 582 L CB -0.761 41.358 42.059 0.099 0.000 0.889 582 L HN 0.584 nan 8.230 nan 0.000 0.433 583 S N -0.722 114.996 115.700 0.030 0.000 2.365 583 S HA -0.301 4.168 4.470 -0.001 0.000 0.221 583 S C 1.888 176.494 174.600 0.011 0.000 1.037 583 S CA 1.914 60.126 58.200 0.019 0.000 1.060 583 S CB -0.482 62.723 63.200 0.009 0.000 0.974 583 S HN 0.648 nan 8.310 nan 0.000 0.427 584 E N 0.884 121.084 120.200 -0.000 0.000 2.085 584 E HA -0.059 4.291 4.350 -0.001 0.000 0.194 584 E C 2.028 178.623 176.600 -0.008 0.000 0.994 584 E CA 1.530 57.925 56.400 -0.008 0.000 0.801 584 E CB -0.413 29.277 29.700 -0.017 0.000 0.743 584 E HN 0.631 nan 8.360 nan 0.000 0.453 585 I N 0.566 121.132 120.570 -0.007 0.000 2.118 585 I HA -0.316 3.853 4.170 -0.001 0.000 0.241 585 I C 2.163 178.280 176.117 0.001 0.000 1.070 585 I CA 1.211 62.502 61.300 -0.014 0.000 1.327 585 I CB -0.287 37.703 38.000 -0.017 0.000 1.034 585 I HN 0.115 nan 8.210 nan 0.000 0.405 586 L N -0.041 121.200 121.223 0.030 0.000 2.141 586 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 586 L C 2.410 179.295 176.870 0.024 0.000 1.094 586 L CA 1.248 56.116 54.840 0.046 0.000 0.763 586 L CB -0.431 41.673 42.059 0.074 0.000 0.908 586 L HN 0.264 nan 8.230 nan 0.000 0.437 587 I N -0.485 120.092 120.570 0.012 0.000 2.756 587 I HA -0.147 4.022 4.170 -0.001 0.000 0.262 587 I C 1.768 177.884 176.117 -0.001 0.000 1.225 587 I CA 1.098 62.400 61.300 0.005 0.000 1.472 587 I CB -0.162 37.838 38.000 0.001 0.000 1.094 587 I HN 0.485 nan 8.210 nan 0.000 0.454 588 G N -0.356 108.440 108.800 -0.006 0.000 2.307 588 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.210 588 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.210 588 G C 0.559 175.446 174.900 -0.022 0.000 1.005 588 G CA -0.175 44.917 45.100 -0.014 0.000 0.634 588 G HN 0.342 nan 8.290 nan 0.000 0.496 589 Q N 1.360 121.149 119.800 -0.019 0.000 2.426 589 Q HA 0.421 4.761 4.340 -0.001 0.000 0.253 589 Q C 0.749 176.731 176.000 -0.031 0.000 1.313 589 Q CA 0.979 56.769 55.803 -0.022 0.000 0.902 589 Q CB -0.971 27.757 28.738 -0.016 0.000 1.563 589 Q HN 1.901 nan 8.270 nan 0.000 0.517 590 G N 3.536 112.314 108.800 -0.038 0.000 3.439 590 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.684 590 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.684 590 G C -0.656 174.200 174.900 -0.073 0.000 1.005 590 G CA -0.347 44.722 45.100 -0.051 0.000 0.837 590 G HN 0.775 nan 8.290 nan 0.000 0.470 591 D N 1.048 121.396 120.400 -0.088 0.000 2.362 591 D HA 0.437 5.077 4.640 -0.001 0.000 0.238 591 D C 1.732 177.917 176.300 -0.193 0.000 1.212 591 D CA 0.161 54.084 54.000 -0.127 0.000 0.902 591 D CB 0.461 41.190 40.800 -0.119 0.000 1.180 591 D HN 0.480 nan 8.370 nan 0.000 0.445 592 I N 0.220 120.613 120.570 -0.294 0.000 3.378 592 I HA -0.011 4.159 4.170 -0.001 0.000 0.133 592 I C 1.911 177.648 176.117 -0.632 0.000 1.403 592 I CA 0.170 61.161 61.300 -0.515 0.000 0.943 592 I CB -0.644 36.960 38.000 -0.660 0.000 1.661 592 I HN 0.645 nan 8.210 nan 0.000 0.907 593 T N -1.864 111.995 114.554 -1.158 0.000 11.377 593 T HA -0.303 4.047 4.350 -0.001 0.000 0.415 593 T C 0.820 175.348 174.700 -0.286 0.000 1.474 593 T CA 1.930 63.621 62.100 -0.680 0.000 2.441 593 T CB -2.206 66.502 68.868 -0.267 0.000 2.870 593 T HN 0.827 nan 8.240 nan 0.000 0.977 594 T N -0.923 113.454 114.554 -0.294 0.000 2.437 594 T HA 0.661 5.010 4.350 -0.001 0.000 0.186 594 T C 1.813 176.434 174.700 -0.131 0.000 0.692 594 T CA 1.228 63.267 62.100 -0.103 0.000 1.890 594 T CB -0.172 68.650 68.868 -0.077 0.000 3.035 594 T HN 1.620 nan 8.240 nan 0.000 0.386 595 A N 1.796 124.555 122.820 -0.101 0.000 1.344 595 A HA -0.092 4.228 4.320 -0.001 0.000 0.222 595 A C 1.408 179.017 177.584 0.043 0.000 0.364 595 A CA 2.007 54.012 52.037 -0.054 0.000 1.096 595 A CB -2.493 16.440 19.000 -0.112 0.000 1.468 595 A HN 2.212 nan 8.150 nan 0.000 0.722 596 A N 1.010 123.920 122.820 0.150 0.000 2.565 596 A HA 0.432 4.752 4.320 -0.001 0.000 0.237 596 A C 0.369 178.029 177.584 0.127 0.000 1.053 596 A CA 1.311 53.466 52.037 0.196 0.000 0.755 596 A CB -0.145 19.092 19.000 0.395 0.000 0.980 596 A HN 0.650 nan 8.150 nan 0.000 0.506 597 K N 3.308 123.756 120.400 0.080 0.000 2.345 597 K HA 0.481 4.801 4.320 -0.001 0.000 0.255 597 K C -3.002 173.612 176.600 0.023 0.000 0.934 597 K CA -1.827 54.485 56.287 0.042 0.000 0.801 597 K CB 2.008 34.515 32.500 0.013 0.000 1.137 597 K HN 0.378 nan 8.250 nan 0.000 0.424 598 P HA 0.028 nan 4.420 nan 0.000 0.275 598 P C -0.297 176.967 177.300 -0.060 0.000 1.227 598 P CA -0.312 62.789 63.100 0.003 0.000 0.781 598 P CB 0.807 32.522 31.700 0.026 0.000 0.906 599 T N -1.997 112.475 114.554 -0.136 0.000 2.884 599 T HA 0.227 4.577 4.350 -0.001 0.000 0.277 599 T C 1.357 175.987 174.700 -0.117 0.000 0.976 599 T CA -0.141 61.830 62.100 -0.214 0.000 0.956 599 T CB 0.175 68.718 68.868 -0.541 0.000 1.113 599 T HN 0.297 nan 8.240 nan 0.000 0.554 600 S N -0.680 114.959 115.700 -0.103 0.000 2.547 600 S HA 0.062 4.531 4.470 -0.001 0.000 0.235 600 S C 0.418 175.015 174.600 -0.004 0.000 0.980 600 S CA 0.065 58.244 58.200 -0.036 0.000 0.941 600 S CB -0.949 62.239 63.200 -0.020 0.000 0.763 600 S HN 0.582 nan 8.310 nan 0.000 0.532 601 I N 1.909 122.476 120.570 -0.004 0.000 2.377 601 I HA 0.554 4.724 4.170 -0.001 0.000 0.293 601 I C 0.462 176.648 176.117 0.116 0.000 0.987 601 I CA -0.593 60.765 61.300 0.097 0.000 1.185 601 I CB 1.450 39.606 38.000 0.259 0.000 1.341 601 I HN 0.157 nan 8.210 nan 0.000 0.455 602 A N 5.128 128.010 122.820 0.102 0.000 2.445 602 A HA 0.304 4.623 4.320 -0.001 0.000 0.242 602 A C 0.971 178.636 177.584 0.135 0.000 1.075 602 A CA -0.070 52.024 52.037 0.094 0.000 0.777 602 A CB -0.064 18.974 19.000 0.063 0.000 1.013 602 A HN 0.879 nan 8.150 nan 0.000 0.493 603 K N -1.480 118.996 120.400 0.127 0.000 3.274 603 K HA -0.198 4.122 4.320 -0.001 0.000 0.305 603 K C -0.602 176.142 176.600 0.240 0.000 1.225 603 K CA 1.376 57.749 56.287 0.143 0.000 0.904 603 K CB -1.328 31.225 32.500 0.088 0.000 1.227 603 K HN 0.557 nan 8.250 nan 0.000 0.453 604 F N 2.124 122.109 119.950 0.058 0.000 2.434 604 F HA 0.375 4.901 4.527 -0.001 0.000 0.355 604 F C -0.561 175.268 175.800 0.048 0.000 1.115 604 F CA -1.729 56.295 58.000 0.041 0.000 1.010 604 F CB 0.774 39.779 39.000 0.009 0.000 1.234 604 F HN -0.143 nan 8.300 nan 0.000 0.439 605 D N 5.051 125.643 120.400 0.320 0.000 2.272 605 D HA 0.527 5.166 4.640 -0.001 0.000 0.247 605 D C -1.238 175.070 176.300 0.013 0.000 0.990 605 D CA -0.261 53.802 54.000 0.105 0.000 0.931 605 D CB 2.891 43.821 40.800 0.217 0.000 1.195 605 D HN 0.532 nan 8.370 nan 0.000 0.477 606 L N 0.704 121.900 121.223 -0.046 0.000 2.431 606 L HA 0.523 4.863 4.340 -0.001 0.000 0.266 606 L C -1.561 175.312 176.870 0.005 0.000 0.978 606 L CA -0.475 54.343 54.840 -0.035 0.000 0.822 606 L CB 1.772 43.765 42.059 -0.110 0.000 1.310 606 L HN 0.337 nan 8.230 nan 0.000 0.409 607 I N 7.186 127.771 120.570 0.025 0.000 2.337 607 I HA 0.373 4.543 4.170 -0.001 0.000 0.285 607 I C -2.037 174.111 176.117 0.051 0.000 1.041 607 I CA -1.720 59.605 61.300 0.042 0.000 1.199 607 I CB 1.247 39.281 38.000 0.056 0.000 1.370 607 I HN 0.500 nan 8.210 nan 0.000 0.470 608 P HA 0.128 nan 4.420 nan 0.000 0.275 608 P C 0.334 177.671 177.300 0.061 0.000 1.266 608 P CA -0.411 62.739 63.100 0.083 0.000 0.793 608 P CB 0.640 32.376 31.700 0.060 0.000 1.074 609 R N 0.206 120.762 120.500 0.094 0.000 2.105 609 R HA 0.076 4.415 4.340 -0.001 0.000 0.239 609 R C 1.293 177.605 176.300 0.021 0.000 1.135 609 R CA 0.999 57.142 56.100 0.072 0.000 0.967 609 R CB -1.504 28.861 30.300 0.109 0.000 0.861 609 R HN 0.677 nan 8.270 nan 0.000 0.442 610 G N 0.179 108.955 108.800 -0.040 0.000 2.660 610 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.215 610 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.215 610 G C -1.338 173.531 174.900 -0.053 0.000 1.345 610 G CA -0.150 44.916 45.100 -0.056 0.000 0.877 610 G HN 0.435 nan 8.290 nan 0.000 0.549 611 Q N -0.543 119.235 119.800 -0.037 0.000 2.352 611 Q HA 0.507 4.847 4.340 -0.001 0.000 0.260 611 Q C 0.750 176.749 176.000 -0.002 0.000 0.976 611 Q CA -0.138 55.652 55.803 -0.022 0.000 0.881 611 Q CB 1.165 29.892 28.738 -0.019 0.000 1.235 611 Q HN 1.112 nan 8.270 nan 0.000 0.419 612 V N 7.950 127.870 119.914 0.009 0.000 2.452 612 V HA 0.071 4.191 4.120 -0.001 0.000 0.286 612 V C -1.680 174.420 176.094 0.010 0.000 0.995 612 V CA -0.641 61.670 62.300 0.018 0.000 1.116 612 V CB -0.425 31.413 31.823 0.025 0.000 0.954 612 V HN 0.808 nan 8.190 nan 0.000 0.473 613 P HA 0.361 nan 4.420 nan 0.000 0.278 613 P C -2.072 175.230 177.300 0.004 0.000 1.258 613 P CA -1.871 61.232 63.100 0.005 0.000 0.811 613 P CB 0.735 32.437 31.700 0.003 0.000 1.063 614 P HA -0.015 nan 4.420 nan 0.000 0.231 614 P C -0.017 177.282 177.300 -0.002 0.000 1.168 614 P CA 1.017 64.117 63.100 0.000 0.000 0.779 614 P CB 0.118 31.818 31.700 -0.000 0.000 0.844 615 N N -0.867 117.830 118.700 -0.004 0.000 2.813 615 N HA 0.195 4.935 4.740 -0.001 0.000 0.282 615 N C -2.531 172.971 175.510 -0.013 0.000 1.748 615 N CA -1.960 51.085 53.050 -0.007 0.000 0.860 615 N CB 0.909 39.393 38.487 -0.006 0.000 1.204 615 N HN -0.052 nan 8.380 nan 0.000 0.490 616 P HA -0.115 nan 4.420 nan 0.000 0.215 616 P C 1.568 178.841 177.300 -0.045 0.000 1.157 616 P CA 1.594 64.680 63.100 -0.023 0.000 0.863 616 P CB 0.182 31.874 31.700 -0.013 0.000 0.787 617 S N -0.101 115.575 115.700 -0.041 0.000 2.383 617 S HA -0.208 4.261 4.470 -0.001 0.000 0.229 617 S C 1.836 176.405 174.600 -0.051 0.000 1.030 617 S CA 1.388 59.557 58.200 -0.052 0.000 1.002 617 S CB -1.351 61.828 63.200 -0.037 0.000 0.829 617 S HN 0.109 nan 8.310 nan 0.000 0.467 618 E N 1.613 121.793 120.200 -0.032 0.000 2.106 618 E HA 0.106 4.456 4.350 -0.001 0.000 0.192 618 E C 2.040 178.627 176.600 -0.021 0.000 0.984 618 E CA 0.840 57.228 56.400 -0.021 0.000 0.806 618 E CB -0.464 29.229 29.700 -0.011 0.000 0.750 618 E HN 0.488 nan 8.360 nan 0.000 0.458 619 L N -0.019 121.187 121.223 -0.029 0.000 2.056 619 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 619 L C 2.137 178.977 176.870 -0.049 0.000 1.078 619 L CA 0.846 55.673 54.840 -0.021 0.000 0.749 619 L CB -0.353 41.699 42.059 -0.012 0.000 0.901 619 L HN 0.180 nan 8.230 nan 0.000 0.433 620 L N -1.206 119.928 121.223 -0.147 0.000 2.275 620 L HA -0.193 4.147 4.340 -0.001 0.000 0.215 620 L C 2.469 179.229 176.870 -0.183 0.000 1.119 620 L CA 0.735 55.355 54.840 -0.367 0.000 0.790 620 L CB -0.290 41.485 42.059 -0.473 0.000 0.919 620 L HN 0.283 nan 8.230 nan 0.000 0.443 621 M N -0.154 119.412 119.600 -0.058 0.000 2.374 621 M HA -0.055 4.425 4.480 -0.001 0.000 0.264 621 M C 1.496 177.837 176.300 0.067 0.000 1.067 621 M CA 0.506 55.817 55.300 0.019 0.000 1.103 621 M CB -0.097 32.508 32.600 0.008 0.000 1.402 621 M HN 0.319 nan 8.290 nan 0.000 0.444 622 S N 0.373 116.110 115.700 0.061 0.000 2.576 622 S HA -0.050 4.419 4.470 -0.001 0.000 0.272 622 S C 1.081 175.749 174.600 0.113 0.000 1.352 622 S CA 0.117 58.364 58.200 0.078 0.000 1.021 622 S CB 0.452 63.690 63.200 0.063 0.000 0.887 622 S HN 0.609 nan 8.310 nan 0.000 0.542 623 E N 1.475 121.726 120.200 0.085 0.000 2.274 623 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 623 E C 1.965 178.599 176.600 0.055 0.000 0.996 623 E CA 0.584 57.031 56.400 0.079 0.000 0.840 623 E CB -0.236 29.500 29.700 0.060 0.000 0.772 623 E HN 0.747 nan 8.360 nan 0.000 0.491 624 R N 0.173 120.706 120.500 0.055 0.000 2.120 624 R HA -0.137 4.203 4.340 -0.001 0.000 0.234 624 R C 1.909 178.231 176.300 0.036 0.000 1.123 624 R CA 1.376 57.496 56.100 0.034 0.000 0.975 624 R CB -0.425 29.895 30.300 0.034 0.000 0.866 624 R HN 0.289 nan 8.270 nan 0.000 0.446 625 F N 0.318 120.224 119.950 -0.074 0.000 2.113 625 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 625 F C 2.046 177.709 175.800 -0.228 0.000 1.103 625 F CA 1.427 59.349 58.000 -0.131 0.000 1.248 625 F CB -0.576 38.340 39.000 -0.140 0.000 0.999 625 F HN 0.086 nan 8.300 nan 0.000 0.475 626 A N -0.041 122.628 122.820 -0.252 0.000 1.972 626 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 626 A C 2.099 179.576 177.584 -0.179 0.000 1.169 626 A CA 1.893 53.735 52.037 -0.324 0.000 0.635 626 A CB -0.869 18.122 19.000 -0.015 0.000 0.810 626 A HN 0.566 nan 8.150 nan 0.000 0.446 627 E N -0.820 119.320 120.200 -0.100 0.000 2.051 627 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 627 E C 1.974 178.553 176.600 -0.035 0.000 0.991 627 E CA 1.304 57.680 56.400 -0.040 0.000 0.799 627 E CB -0.268 29.417 29.700 -0.025 0.000 0.748 627 E HN 0.542 nan 8.360 nan 0.000 0.449 628 L N 0.682 121.834 121.223 -0.118 0.000 2.017 628 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 628 L C 2.211 179.055 176.870 -0.044 0.000 1.073 628 L CA 1.453 56.250 54.840 -0.072 0.000 0.745 628 L CB -0.405 41.559 42.059 -0.158 0.000 0.894 628 L HN -0.049 nan 8.230 nan 0.000 0.432 629 V N 0.513 120.246 119.914 -0.302 0.000 2.343 629 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 629 V C 2.465 178.516 176.094 -0.071 0.000 1.051 629 V CA 2.011 64.162 62.300 -0.248 0.000 1.036 629 V CB -1.157 30.421 31.823 -0.409 0.000 0.654 629 V HN 0.692 nan 8.190 nan 0.000 0.451 630 N N -0.652 118.027 118.700 -0.035 0.000 2.104 630 N HA -0.273 4.466 4.740 -0.001 0.000 0.190 630 N C 1.634 177.183 175.510 0.065 0.000 1.024 630 N CA 2.141 55.204 53.050 0.021 0.000 0.853 630 N CB -0.419 38.089 38.487 0.036 0.000 1.008 630 N HN 0.614 nan 8.380 nan 0.000 0.424 631 W N 0.972 122.244 121.300 -0.046 0.000 2.381 631 W HA 0.057 4.717 4.660 -0.000 0.000 0.301 631 W C 2.258 178.795 176.519 0.031 0.000 1.205 631 W CA 2.051 59.389 57.345 -0.012 0.000 1.285 631 W CB -0.658 28.793 29.460 -0.015 0.000 1.133 631 W HN 0.180 nan 8.180 nan 0.000 0.521 632 A N -0.246 122.580 122.820 0.011 0.000 1.902 632 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 632 A C 2.114 179.618 177.584 -0.133 0.000 1.181 632 A CA 2.316 54.281 52.037 -0.121 0.000 0.623 632 A CB -1.569 17.439 19.000 0.014 0.000 0.818 632 A HN 0.333 nan 8.150 nan 0.000 0.443 633 S N -0.461 115.183 115.700 -0.093 0.000 2.370 633 S HA -0.211 4.259 4.470 -0.001 0.000 0.226 633 S C 2.042 176.575 174.600 -0.111 0.000 1.033 633 S CA 1.935 60.091 58.200 -0.073 0.000 1.011 633 S CB -0.312 62.859 63.200 -0.048 0.000 0.852 633 S HN 0.614 nan 8.310 nan 0.000 0.457 634 K N 0.717 121.014 120.400 -0.171 0.000 2.057 634 K HA 0.073 4.393 4.320 -0.001 0.000 0.206 634 K C 1.727 178.154 176.600 -0.289 0.000 1.050 634 K CA 1.286 57.456 56.287 -0.196 0.000 0.935 634 K CB -0.197 32.200 32.500 -0.172 0.000 0.715 634 K HN 0.372 nan 8.250 nan 0.000 0.439 635 N N -0.427 117.973 118.700 -0.499 0.000 2.398 635 N HA 0.016 4.755 4.740 -0.001 0.000 0.188 635 N C -0.530 174.602 175.510 -0.630 0.000 1.122 635 N CA 0.556 53.232 53.050 -0.624 0.000 0.866 635 N CB 0.451 38.316 38.487 -1.036 0.000 0.970 635 N HN 0.099 nan 8.380 nan 0.000 0.462 636 Y N -0.391 119.733 120.300 -0.292 0.000 2.576 636 Y HA 0.219 4.769 4.550 -0.001 0.000 0.346 636 Y C 0.956 176.781 175.900 -0.124 0.000 1.018 636 Y CA -1.046 56.948 58.100 -0.177 0.000 1.050 636 Y CB 1.501 39.869 38.460 -0.153 0.000 1.280 636 Y HN -0.229 nan 8.280 nan 0.000 0.474 637 D N 0.831 121.281 120.400 0.083 0.000 2.123 637 D HA -0.014 4.625 4.640 -0.001 0.000 0.200 637 D C -0.335 175.983 176.300 0.030 0.000 0.976 637 D CA 1.660 55.678 54.000 0.031 0.000 0.831 637 D CB 0.462 41.278 40.800 0.027 0.000 0.974 637 D HN 0.236 nan 8.370 nan 0.000 0.469 638 L N 0.034 121.285 121.223 0.047 0.000 2.455 638 L HA 0.287 4.626 4.340 -0.001 0.000 0.264 638 L C -1.339 175.514 176.870 -0.028 0.000 0.968 638 L CA -0.596 54.243 54.840 -0.001 0.000 0.827 638 L CB 2.905 44.952 42.059 -0.019 0.000 1.317 638 L HN -0.352 nan 8.230 nan 0.000 0.407 639 V N 4.748 124.631 119.914 -0.051 0.000 2.409 639 V HA 0.499 4.618 4.120 -0.001 0.000 0.291 639 V C -0.594 175.463 176.094 -0.061 0.000 1.020 639 V CA -0.536 61.715 62.300 -0.081 0.000 0.848 639 V CB 1.595 33.373 31.823 -0.074 0.000 0.990 639 V HN 0.426 nan 8.190 nan 0.000 0.430 640 L N 6.079 127.265 121.223 -0.062 0.000 2.313 640 L HA 0.600 4.940 4.340 -0.001 0.000 0.283 640 L C -0.385 176.484 176.870 -0.001 0.000 1.013 640 L CA 0.065 54.882 54.840 -0.038 0.000 0.816 640 L CB 1.639 43.663 42.059 -0.058 0.000 1.236 640 L HN 0.503 nan 8.230 nan 0.000 0.419 641 I N 2.426 123.010 120.570 0.024 0.000 2.382 641 I HA 0.247 4.417 4.170 -0.001 0.000 0.285 641 I C -0.628 175.529 176.117 0.067 0.000 1.007 641 I CA -0.645 60.695 61.300 0.067 0.000 1.142 641 I CB 1.555 39.627 38.000 0.119 0.000 1.289 641 I HN 0.483 nan 8.210 nan 0.000 0.453 642 D N 5.511 125.952 120.400 0.068 0.000 2.277 642 D HA 0.364 5.003 4.640 -0.001 0.000 0.249 642 D C -0.126 176.224 176.300 0.083 0.000 1.134 642 D CA 0.120 54.159 54.000 0.066 0.000 0.863 642 D CB 1.075 41.907 40.800 0.053 0.000 1.143 642 D HN 0.621 nan 8.370 nan 0.000 0.458 643 T N 0.841 115.447 114.554 0.087 0.000 2.907 643 T HA 0.761 5.110 4.350 -0.001 0.000 0.290 643 T C -2.697 172.057 174.700 0.090 0.000 1.066 643 T CA -2.021 60.134 62.100 0.091 0.000 1.012 643 T CB 1.619 70.550 68.868 0.105 0.000 1.184 643 T HN 0.095 nan 8.240 nan 0.000 0.522 644 P HA 0.379 nan 4.420 nan 0.000 0.276 644 P C -2.639 174.708 177.300 0.079 0.000 1.261 644 P CA -1.757 61.388 63.100 0.075 0.000 0.800 644 P CB -0.697 31.036 31.700 0.054 0.000 1.066 645 P HA 0.028 nan 4.420 nan 0.000 0.268 645 P C 0.833 178.161 177.300 0.047 0.000 1.204 645 P CA -0.006 63.137 63.100 0.071 0.000 0.768 645 P CB 0.531 32.265 31.700 0.057 0.000 0.842 646 I N 3.610 124.213 120.570 0.054 0.000 2.286 646 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 646 I C 1.809 177.880 176.117 -0.078 0.000 1.115 646 I CA 1.557 62.827 61.300 -0.051 0.000 1.392 646 I CB -0.596 37.305 38.000 -0.164 0.000 1.065 646 I HN 0.208 nan 8.210 nan 0.000 0.418 647 L N -0.075 121.129 121.223 -0.032 0.000 2.465 647 L HA 0.078 4.418 4.340 -0.001 0.000 0.224 647 L C 2.210 179.066 176.870 -0.023 0.000 1.145 647 L CA 1.467 56.288 54.840 -0.031 0.000 0.834 647 L CB -1.125 40.927 42.059 -0.010 0.000 0.944 647 L HN 0.319 nan 8.230 nan 0.000 0.451 648 A N -1.266 121.546 122.820 -0.014 0.000 1.909 648 A HA 0.372 4.692 4.320 -0.001 0.000 0.209 648 A C 0.661 178.236 177.584 -0.016 0.000 1.247 648 A CA 0.922 52.954 52.037 -0.008 0.000 0.660 648 A CB 0.123 19.127 19.000 0.006 0.000 0.910 648 A HN 0.080 nan 8.150 nan 0.000 0.465 649 V N -4.184 115.719 119.914 -0.019 0.000 3.007 649 V HA 0.606 4.725 4.120 -0.001 0.000 0.311 649 V C 0.705 176.773 176.094 -0.043 0.000 1.120 649 V CA 0.283 62.568 62.300 -0.025 0.000 0.980 649 V CB 1.028 32.844 31.823 -0.011 0.000 1.033 649 V HN 0.215 nan 8.190 nan 0.000 0.429 650 T N 0.603 115.127 114.554 -0.051 0.000 2.962 650 T HA -0.105 4.245 4.350 -0.001 0.000 0.270 650 T C 1.164 175.833 174.700 -0.052 0.000 1.088 650 T CA 2.205 64.264 62.100 -0.068 0.000 1.127 650 T CB -0.560 68.273 68.868 -0.059 0.000 0.883 650 T HN 0.974 nan 8.240 nan 0.000 0.493 651 D N 1.673 122.053 120.400 -0.034 0.000 2.268 651 D HA -0.217 4.423 4.640 -0.001 0.000 0.189 651 D C 2.273 178.572 176.300 -0.002 0.000 1.010 651 D CA 1.817 55.799 54.000 -0.031 0.000 0.862 651 D CB -0.834 39.954 40.800 -0.021 0.000 0.943 651 D HN 0.556 nan 8.370 nan 0.000 0.451 652 A N 0.507 123.357 122.820 0.050 0.000 1.940 652 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 652 A C 2.285 180.007 177.584 0.229 0.000 1.176 652 A CA 2.591 54.724 52.037 0.160 0.000 0.631 652 A CB -0.869 18.288 19.000 0.262 0.000 0.814 652 A HN 0.288 nan 8.150 nan 0.000 0.446 653 A N -0.492 122.388 122.820 0.100 0.000 2.015 653 A HA 0.019 4.338 4.320 -0.001 0.000 0.219 653 A C 2.041 179.671 177.584 0.077 0.000 1.163 653 A CA 1.382 53.468 52.037 0.083 0.000 0.646 653 A CB -0.519 18.416 19.000 -0.108 0.000 0.806 653 A HN 0.516 nan 8.150 nan 0.000 0.448 654 I N -0.741 119.851 120.570 0.037 0.000 2.233 654 I HA -0.151 4.018 4.170 -0.001 0.000 0.243 654 I C 2.269 178.441 176.117 0.091 0.000 1.093 654 I CA 0.855 62.170 61.300 0.025 0.000 1.380 654 I CB -0.302 37.676 38.000 -0.037 0.000 1.067 654 I HN 0.118 nan 8.210 nan 0.000 0.413 655 V N 1.182 121.149 119.914 0.089 0.000 2.343 655 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 655 V C 2.609 178.883 176.094 0.299 0.000 1.051 655 V CA 2.085 64.527 62.300 0.237 0.000 1.036 655 V CB -1.595 30.321 31.823 0.154 0.000 0.654 655 V HN 0.592 nan 8.190 nan 0.000 0.451 656 G N 0.371 109.284 108.800 0.187 0.000 2.499 656 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.221 656 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.221 656 G C 1.531 176.453 174.900 0.037 0.000 1.109 656 G CA 0.360 45.534 45.100 0.123 0.000 0.749 656 G HN 0.453 nan 8.290 nan 0.000 0.568 657 R N -0.355 120.112 120.500 -0.054 0.000 2.323 657 R HA 0.062 4.401 4.340 -0.001 0.000 0.198 657 R C 0.798 176.787 176.300 -0.519 0.000 0.988 657 R CA 0.698 56.637 56.100 -0.268 0.000 1.041 657 R CB -0.122 29.980 30.300 -0.329 0.000 0.926 657 R HN 0.569 nan 8.270 nan 0.000 0.476 658 H N -1.344 117.798 119.070 0.121 0.000 3.241 658 H HA 0.096 4.651 4.556 -0.001 0.000 0.260 658 H C 0.542 175.899 175.328 0.049 0.000 1.084 658 H CA -0.256 55.849 56.048 0.095 0.000 1.203 658 H CB 0.796 30.643 29.762 0.142 0.000 1.524 658 H HN -0.043 nan 8.280 nan 0.000 0.521 659 V N -0.248 119.736 119.914 0.118 0.000 2.743 659 V HA 0.617 4.736 4.120 -0.001 0.000 0.301 659 V C 1.152 177.245 176.094 -0.001 0.000 1.057 659 V CA 0.127 62.459 62.300 0.053 0.000 1.006 659 V CB 1.624 33.475 31.823 0.048 0.000 1.024 659 V HN 0.270 nan 8.190 nan 0.000 0.473 660 G N 2.351 111.136 108.800 -0.024 0.000 2.595 660 G HA2 0.316 4.275 3.960 -0.001 0.000 0.213 660 G HA3 0.316 4.275 3.960 -0.001 0.000 0.213 660 G C 0.511 175.365 174.900 -0.076 0.000 1.141 660 G CA 0.684 45.755 45.100 -0.048 0.000 0.806 660 G HN 0.829 nan 8.290 nan 0.000 0.530 661 T N 0.494 114.995 114.554 -0.087 0.000 2.921 661 T HA 0.548 4.898 4.350 -0.001 0.000 0.297 661 T C -1.046 173.571 174.700 -0.139 0.000 1.013 661 T CA -0.345 61.680 62.100 -0.125 0.000 0.990 661 T CB 2.194 70.981 68.868 -0.136 0.000 1.023 661 T HN -0.060 nan 8.240 nan 0.000 0.447 662 T N 3.421 117.864 114.554 -0.184 0.000 2.824 662 T HA 0.700 5.049 4.350 -0.001 0.000 0.282 662 T C -1.023 173.529 174.700 -0.246 0.000 0.993 662 T CA -0.641 61.320 62.100 -0.231 0.000 0.967 662 T CB 1.239 69.901 68.868 -0.343 0.000 0.960 662 T HN 0.207 nan 8.240 nan 0.000 0.441 663 L N 2.601 123.699 121.223 -0.208 0.000 2.381 663 L HA 0.667 5.007 4.340 -0.001 0.000 0.268 663 L C -0.605 176.198 176.870 -0.113 0.000 0.997 663 L CA -0.677 54.061 54.840 -0.170 0.000 0.818 663 L CB 2.111 44.080 42.059 -0.150 0.000 1.310 663 L HN 0.674 nan 8.230 nan 0.000 0.416 664 M N 2.897 122.459 119.600 -0.064 0.000 2.243 664 M HA 0.577 5.056 4.480 -0.001 0.000 0.324 664 M C -1.318 175.007 176.300 0.042 0.000 1.031 664 M CA -0.682 54.618 55.300 -0.000 0.000 0.949 664 M CB 1.627 34.239 32.600 0.022 0.000 1.615 664 M HN 0.276 nan 8.290 nan 0.000 0.430 665 V N 3.913 123.864 119.914 0.062 0.000 2.607 665 V HA 0.795 4.915 4.120 -0.001 0.000 0.289 665 V C -0.071 176.069 176.094 0.077 0.000 1.053 665 V CA -0.447 61.899 62.300 0.076 0.000 0.996 665 V CB 1.258 33.136 31.823 0.090 0.000 0.995 665 V HN 0.908 nan 8.190 nan 0.000 0.476 666 A N 4.862 127.727 122.820 0.074 0.000 2.398 666 A HA 0.691 5.010 4.320 -0.001 0.000 0.301 666 A C -0.399 177.225 177.584 0.067 0.000 1.041 666 A CA -0.805 51.271 52.037 0.064 0.000 0.711 666 A CB 1.141 20.175 19.000 0.057 0.000 1.240 666 A HN 0.802 nan 8.150 nan 0.000 0.420 667 R N 2.114 122.649 120.500 0.059 0.000 2.438 667 R HA 0.264 4.603 4.340 -0.001 0.000 0.287 667 R C 0.756 177.103 176.300 0.078 0.000 1.077 667 R CA -0.299 55.843 56.100 0.070 0.000 1.034 667 R CB 0.202 30.536 30.300 0.057 0.000 0.993 667 R HN 0.856 nan 8.270 nan 0.000 0.459 668 Y N 3.975 124.252 120.300 -0.038 0.000 1.791 668 Y HA -0.341 4.208 4.550 -0.001 0.000 0.180 668 Y C 1.376 177.237 175.900 -0.065 0.000 0.921 668 Y CA 2.543 60.586 58.100 -0.096 0.000 0.869 668 Y CB -0.507 37.820 38.460 -0.222 0.000 0.820 668 Y HN 0.699 nan 8.280 nan 0.000 0.600 669 A N -0.845 121.697 122.820 -0.465 0.000 2.412 669 A HA 0.374 4.693 4.320 -0.001 0.000 0.253 669 A C 1.315 178.819 177.584 -0.133 0.000 1.334 669 A CA 0.634 52.410 52.037 -0.434 0.000 0.929 669 A CB -0.780 18.048 19.000 -0.287 0.000 0.983 669 A HN 0.353 nan 8.150 nan 0.000 0.508 670 V N -0.600 119.270 119.914 -0.074 0.000 2.870 670 V HA 0.026 4.145 4.120 -0.001 0.000 0.232 670 V C 0.733 176.808 176.094 -0.032 0.000 1.161 670 V CA 0.402 62.686 62.300 -0.026 0.000 1.204 670 V CB -0.660 31.170 31.823 0.012 0.000 1.003 670 V HN 0.536 nan 8.190 nan 0.000 0.499 671 N N 1.331 120.018 118.700 -0.022 0.000 2.492 671 N HA 0.295 5.035 4.740 -0.001 0.000 0.260 671 N C 0.029 175.516 175.510 -0.038 0.000 1.215 671 N CA 0.313 53.353 53.050 -0.016 0.000 0.923 671 N CB 0.715 39.205 38.487 0.006 0.000 1.092 671 N HN 0.591 nan 8.380 nan 0.000 0.448 672 T N -0.794 113.739 114.554 -0.035 0.000 2.927 672 T HA 0.204 4.553 4.350 -0.001 0.000 0.281 672 T C 1.017 175.686 174.700 -0.053 0.000 0.998 672 T CA -0.864 61.206 62.100 -0.050 0.000 1.019 672 T CB 1.011 69.853 68.868 -0.044 0.000 1.061 672 T HN 0.334 nan 8.240 nan 0.000 0.518 673 L N 1.455 122.629 121.223 -0.082 0.000 2.083 673 L HA -0.000 4.339 4.340 -0.001 0.000 0.209 673 L C 2.647 179.470 176.870 -0.080 0.000 1.083 673 L CA 2.024 56.798 54.840 -0.110 0.000 0.752 673 L CB -0.948 40.982 42.059 -0.215 0.000 0.899 673 L HN 0.928 nan 8.230 nan 0.000 0.433 674 K N -0.965 119.397 120.400 -0.063 0.000 2.032 674 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 674 K C 1.898 178.486 176.600 -0.020 0.000 1.048 674 K CA 1.874 58.139 56.287 -0.037 0.000 0.927 674 K CB -0.746 31.736 32.500 -0.030 0.000 0.712 674 K HN 0.413 nan 8.250 nan 0.000 0.441 675 E N 0.910 121.100 120.200 -0.017 0.000 2.058 675 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 675 E C 2.137 178.743 176.600 0.010 0.000 0.997 675 E CA 1.719 58.116 56.400 -0.004 0.000 0.801 675 E CB -0.121 29.577 29.700 -0.003 0.000 0.746 675 E HN 0.176 nan 8.360 nan 0.000 0.450 676 V N 1.411 121.330 119.914 0.010 0.000 2.295 676 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 676 V C 2.078 178.196 176.094 0.041 0.000 1.049 676 V CA 1.936 64.254 62.300 0.031 0.000 1.024 676 V CB -0.475 31.361 31.823 0.021 0.000 0.648 676 V HN 0.266 nan 8.190 nan 0.000 0.447 677 E N -0.156 120.056 120.200 0.020 0.000 2.077 677 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 677 E C 2.298 178.918 176.600 0.033 0.000 0.989 677 E CA 1.797 58.215 56.400 0.030 0.000 0.800 677 E CB -0.302 29.407 29.700 0.016 0.000 0.746 677 E HN 0.605 nan 8.360 nan 0.000 0.452 678 T N 0.801 115.365 114.554 0.017 0.000 2.708 678 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 678 T C 2.173 176.875 174.700 0.003 0.000 1.037 678 T CA 1.417 63.520 62.100 0.005 0.000 1.146 678 T CB -0.208 68.656 68.868 -0.006 0.000 0.865 678 T HN 0.058 nan 8.240 nan 0.000 0.435 679 S N 1.532 117.247 115.700 0.025 0.000 2.351 679 S HA -0.065 4.404 4.470 -0.001 0.000 0.220 679 S C 1.984 176.660 174.600 0.126 0.000 1.035 679 S CA 0.853 59.081 58.200 0.047 0.000 1.031 679 S CB -0.556 62.713 63.200 0.114 0.000 0.928 679 S HN 0.156 nan 8.310 nan 0.000 0.433 680 L N 1.906 123.234 121.223 0.175 0.000 2.079 680 L HA -0.058 4.282 4.340 -0.001 0.000 0.210 680 L C 2.473 179.437 176.870 0.156 0.000 1.081 680 L CA 1.425 56.395 54.840 0.216 0.000 0.752 680 L CB -1.738 40.400 42.059 0.132 0.000 0.896 680 L HN 0.231 nan 8.230 nan 0.000 0.433 681 S N -0.798 114.947 115.700 0.074 0.000 2.348 681 S HA -0.139 4.331 4.470 -0.001 0.000 0.221 681 S C 1.986 176.589 174.600 0.005 0.000 1.033 681 S CA 0.783 59.005 58.200 0.038 0.000 1.010 681 S CB -0.134 63.075 63.200 0.015 0.000 0.891 681 S HN 0.377 nan 8.310 nan 0.000 0.442 682 R N 0.438 120.899 120.500 -0.066 0.000 2.117 682 R HA -0.066 4.273 4.340 -0.001 0.000 0.243 682 R C 1.960 178.140 176.300 -0.200 0.000 1.143 682 R CA 1.278 57.275 56.100 -0.172 0.000 0.968 682 R CB -0.970 29.158 30.300 -0.286 0.000 0.863 682 R HN 0.455 nan 8.270 nan 0.000 0.444 683 F N 1.161 121.111 119.950 0.001 0.000 2.113 683 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 683 F C 2.415 178.214 175.800 -0.003 0.000 1.103 683 F CA 1.092 59.092 58.000 -0.001 0.000 1.248 683 F CB -0.163 38.838 39.000 0.001 0.000 0.999 683 F HN -0.023 nan 8.300 nan 0.000 0.475 684 E N -0.048 120.258 120.200 0.178 0.000 2.204 684 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 684 E C 1.939 178.574 176.600 0.058 0.000 0.989 684 E CA 0.691 57.152 56.400 0.101 0.000 0.824 684 E CB -0.305 29.443 29.700 0.081 0.000 0.756 684 E HN 0.398 nan 8.360 nan 0.000 0.477 685 Q N 0.015 119.837 119.800 0.036 0.000 2.291 685 Q HA -0.081 4.258 4.340 -0.001 0.000 0.205 685 Q C 0.313 176.319 176.000 0.009 0.000 0.970 685 Q CA 1.023 56.832 55.803 0.010 0.000 0.876 685 Q CB 0.187 28.916 28.738 -0.014 0.000 0.935 685 Q HN 0.156 nan 8.270 nan 0.000 0.455 686 N N -1.195 117.519 118.700 0.023 0.000 2.234 686 N HA 0.179 4.918 4.740 -0.001 0.000 0.227 686 N C -0.110 175.428 175.510 0.046 0.000 1.151 686 N CA 0.670 53.736 53.050 0.025 0.000 0.865 686 N CB 1.310 39.806 38.487 0.016 0.000 1.066 686 N HN 0.258 nan 8.380 nan 0.000 0.515 687 G N 0.821 109.651 108.800 0.049 0.000 2.225 687 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.267 687 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.267 687 G C -0.213 174.718 174.900 0.050 0.000 1.024 687 G CA 0.048 45.173 45.100 0.041 0.000 0.784 687 G HN 0.349 nan 8.290 nan 0.000 0.507 688 I N 1.596 122.227 120.570 0.102 0.000 2.306 688 I HA 0.332 4.502 4.170 -0.001 0.000 0.288 688 I C -2.019 174.119 176.117 0.034 0.000 1.036 688 I CA -2.447 58.908 61.300 0.092 0.000 1.221 688 I CB 1.634 39.758 38.000 0.207 0.000 1.385 688 I HN -0.138 nan 8.210 nan 0.000 0.472 689 P HA 0.153 nan 4.420 nan 0.000 0.276 689 P C -0.712 176.516 177.300 -0.121 0.000 1.235 689 P CA -0.242 62.831 63.100 -0.045 0.000 0.772 689 P CB 0.897 32.573 31.700 -0.040 0.000 0.871 690 V N 4.870 124.714 119.914 -0.117 0.000 2.347 690 V HA 0.162 4.282 4.120 -0.001 0.000 0.280 690 V C 1.589 177.615 176.094 -0.113 0.000 1.021 690 V CA -0.255 61.938 62.300 -0.178 0.000 0.847 690 V CB 1.218 32.925 31.823 -0.192 0.000 0.990 690 V HN 0.435 nan 8.190 nan 0.000 0.444 691 K N 3.748 124.049 120.400 -0.166 0.000 2.097 691 K HA 0.116 4.436 4.320 -0.001 0.000 0.206 691 K C 0.798 177.341 176.600 -0.095 0.000 1.049 691 K CA 1.527 57.710 56.287 -0.172 0.000 0.933 691 K CB -0.151 32.143 32.500 -0.343 0.000 0.717 691 K HN 0.962 nan 8.250 nan 0.000 0.442 692 G N -2.395 106.336 108.800 -0.115 0.000 2.428 692 G HA2 0.396 4.355 3.960 -0.001 0.000 0.304 692 G HA3 0.396 4.355 3.960 -0.001 0.000 0.304 692 G C -1.816 173.113 174.900 0.049 0.000 1.303 692 G CA -0.549 44.602 45.100 0.085 0.000 0.825 692 G HN -0.105 nan 8.290 nan 0.000 0.484 693 V N 0.214 120.207 119.914 0.131 0.000 2.680 693 V HA 0.634 4.753 4.120 -0.001 0.000 0.309 693 V C -0.467 175.701 176.094 0.124 0.000 1.052 693 V CA -0.600 61.759 62.300 0.098 0.000 0.908 693 V CB 1.730 33.606 31.823 0.088 0.000 1.001 693 V HN 0.604 nan 8.190 nan 0.000 0.431 694 I N 4.370 124.998 120.570 0.097 0.000 2.362 694 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 694 I C -0.467 175.704 176.117 0.090 0.000 0.994 694 I CA -0.273 61.089 61.300 0.103 0.000 1.158 694 I CB 1.608 39.664 38.000 0.093 0.000 1.315 694 I HN 0.378 nan 8.210 nan 0.000 0.451 695 L N 6.680 127.953 121.223 0.084 0.000 2.282 695 L HA 0.305 4.644 4.340 -0.001 0.000 0.287 695 L C -0.021 176.876 176.870 0.045 0.000 1.075 695 L CA -0.148 54.735 54.840 0.071 0.000 0.839 695 L CB 0.258 42.359 42.059 0.069 0.000 1.219 695 L HN 0.587 nan 8.230 nan 0.000 0.434 696 N N 0.835 119.572 118.700 0.062 0.000 2.476 696 N HA 0.218 4.957 4.740 -0.001 0.000 0.275 696 N C 0.269 175.789 175.510 0.017 0.000 1.190 696 N CA -0.013 53.067 53.050 0.049 0.000 0.977 696 N CB 1.257 39.794 38.487 0.084 0.000 1.200 696 N HN 0.409 nan 8.380 nan 0.000 0.515 697 S N -0.386 115.297 115.700 -0.027 0.000 3.614 697 S HA -0.169 4.300 4.470 -0.001 0.000 0.360 697 S C 0.071 174.651 174.600 -0.034 0.000 1.023 697 S CA 0.193 58.384 58.200 -0.014 0.000 1.114 697 S CB -1.817 61.404 63.200 0.035 0.000 0.907 697 S HN 0.437 nan 8.310 nan 0.000 0.470 698 I N 1.909 122.275 120.570 -0.339 0.000 2.575 698 I HA 0.425 4.595 4.170 -0.001 0.000 0.285 698 I C 0.459 176.125 176.117 -0.753 0.000 1.085 698 I CA -0.069 60.655 61.300 -0.960 0.000 1.403 698 I CB 0.544 37.776 38.000 -1.279 0.000 1.409 698 I HN 0.362 nan 8.210 nan 0.000 0.557 699 F N 2.888 122.407 119.950 -0.718 0.000 2.576 699 F HA 0.648 5.174 4.527 -0.001 0.000 0.313 699 F C -0.271 175.382 175.800 -0.245 0.000 1.078 699 F CA -1.349 56.451 58.000 -0.333 0.000 0.921 699 F CB 0.848 39.787 39.000 -0.101 0.000 1.232 699 F HN 0.224 nan 8.300 nan 0.000 0.459 700 R N 2.734 123.316 120.500 0.137 0.000 2.401 700 R HA 0.300 4.639 4.340 -0.001 0.000 0.299 700 R C 0.880 177.267 176.300 0.146 0.000 1.064 700 R CA -0.287 55.887 56.100 0.123 0.000 1.000 700 R CB 0.982 31.357 30.300 0.125 0.000 0.973 700 R HN 0.844 nan 8.270 nan 0.000 0.438 701 R N 2.425 122.947 120.500 0.035 0.000 2.043 701 R HA 0.137 4.476 4.340 -0.001 0.000 0.221 701 R C 0.263 176.563 176.300 0.000 0.000 1.196 701 R CA 0.795 56.929 56.100 0.057 0.000 0.949 701 R CB 0.076 30.328 30.300 -0.080 0.000 0.838 701 R HN 0.438 nan 8.270 nan 0.000 0.446 702 A N 1.506 124.277 122.820 -0.082 0.000 2.893 702 A HA 0.309 4.628 4.320 -0.001 0.000 0.333 702 A C -0.540 177.004 177.584 -0.067 0.000 1.152 702 A CA -0.551 51.450 52.037 -0.060 0.000 0.782 702 A CB 0.912 19.877 19.000 -0.058 0.000 1.108 702 A HN 0.203 nan 8.150 nan 0.000 0.469 703 S N 1.808 117.480 115.700 -0.047 0.000 3.605 703 S HA 0.139 4.608 4.470 -0.001 0.000 0.200 703 S C 1.613 176.187 174.600 -0.044 0.000 0.975 703 S CA 0.401 58.572 58.200 -0.049 0.000 1.214 703 S CB -0.319 62.855 63.200 -0.042 0.000 1.557 703 S HN 0.924 nan 8.310 nan 0.000 0.516 704 A N 1.598 124.400 122.820 -0.030 0.000 1.832 704 A HA 0.054 4.373 4.320 -0.001 0.000 0.214 704 A C 1.221 178.717 177.584 -0.148 0.000 1.204 704 A CA 0.998 52.997 52.037 -0.063 0.000 0.606 704 A CB -0.309 18.691 19.000 0.001 0.000 0.849 704 A HN 0.704 nan 8.150 nan 0.000 0.445 705 Y N -2.125 118.226 120.300 0.084 0.000 2.672 705 Y HA 0.207 4.757 4.550 -0.001 0.000 0.252 705 Y C 0.172 176.170 175.900 0.163 0.000 1.132 705 Y CA -0.124 58.040 58.100 0.106 0.000 1.228 705 Y CB 1.277 39.794 38.460 0.095 0.000 1.310 705 Y HN 0.367 nan 8.280 nan 0.000 0.549 706 Q N 0.100 120.051 119.800 0.251 0.000 2.389 706 Q HA -0.132 4.207 4.340 -0.001 0.000 0.242 706 Q C -0.664 175.362 176.000 0.042 0.000 0.692 706 Q CA 0.799 56.700 55.803 0.164 0.000 1.307 706 Q CB -1.389 27.397 28.738 0.080 0.000 1.050 706 Q HN 0.630 nan 8.270 nan 0.000 0.890 707 D N -0.625 119.810 120.400 0.058 0.000 3.563 707 D HA -0.218 4.421 4.640 -0.001 0.000 0.237 707 D C -0.378 175.890 176.300 -0.054 0.000 1.680 707 D CA 1.498 55.457 54.000 -0.068 0.000 1.151 707 D CB -1.014 39.642 40.800 -0.240 0.000 0.751 707 D HN 0.350 nan 8.370 nan 0.000 0.930 708 Y N -0.273 119.980 120.300 -0.079 0.000 2.353 708 Y HA 0.538 5.087 4.550 -0.001 0.000 0.340 708 Y C 1.363 177.165 175.900 -0.164 0.000 0.972 708 Y CA -0.001 58.052 58.100 -0.077 0.000 1.157 708 Y CB 1.296 39.759 38.460 0.005 0.000 1.157 708 Y HN 0.839 nan 8.280 nan 0.000 0.495 709 G N 3.181 111.964 108.800 -0.029 0.000 4.933 709 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.285 709 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.285 709 G C -0.586 174.120 174.900 -0.324 0.000 1.596 709 G CA 0.219 45.282 45.100 -0.062 0.000 1.081 709 G HN 0.991 nan 8.290 nan 0.000 0.710 710 Y N 2.489 122.537 120.300 -0.419 0.000 2.336 710 Y HA 0.664 5.213 4.550 -0.001 0.000 0.335 710 Y C -0.601 174.969 175.900 -0.550 0.000 1.046 710 Y CA -1.075 56.785 58.100 -0.399 0.000 1.198 710 Y CB 0.401 38.664 38.460 -0.329 0.000 1.182 710 Y HN 0.411 nan 8.280 nan 0.000 0.502 711 Y N 4.188 124.123 120.300 -0.609 0.000 2.393 711 Y HA 0.521 5.071 4.550 -0.001 0.000 0.341 711 Y C -0.458 174.886 175.900 -0.927 0.000 0.988 711 Y CA -1.036 56.681 58.100 -0.638 0.000 1.078 711 Y CB 1.980 40.284 38.460 -0.260 0.000 1.203 711 Y HN 0.563 nan 8.280 nan 0.000 0.453 712 E N 1.807 121.519 120.200 -0.813 0.000 2.278 712 E HA 0.463 4.812 4.350 -0.001 0.000 0.272 712 E C -2.102 174.145 176.600 -0.588 0.000 0.890 712 E CA -0.822 55.213 56.400 -0.607 0.000 0.770 712 E CB 1.010 30.448 29.700 -0.436 0.000 1.212 712 E HN 0.441 nan 8.360 nan 0.000 0.415 713 Y N 1.203 121.486 120.300 -0.028 0.000 2.364 713 Y HA 0.388 4.937 4.550 -0.001 0.000 0.340 713 Y C 0.256 176.198 175.900 0.070 0.000 0.975 713 Y CA -0.867 57.249 58.100 0.027 0.000 1.089 713 Y CB 1.703 40.180 38.460 0.027 0.000 1.192 713 Y HN 0.325 nan 8.280 nan 0.000 0.454 714 E N 2.283 122.618 120.200 0.224 0.000 2.259 714 E HA 0.073 4.423 4.350 -0.001 0.000 0.281 714 E C -1.303 175.447 176.600 0.251 0.000 1.037 714 E CA -0.259 56.250 56.400 0.182 0.000 0.854 714 E CB 0.824 30.592 29.700 0.113 0.000 1.051 714 E HN 0.620 nan 8.360 nan 0.000 0.409 715 Y N 2.911 123.245 120.300 0.057 0.000 2.517 715 Y HA 0.198 4.747 4.550 -0.001 0.000 0.330 715 Y C -0.560 175.353 175.900 0.022 0.000 0.917 715 Y CA -0.566 57.555 58.100 0.035 0.000 1.131 715 Y CB 0.348 38.825 38.460 0.029 0.000 1.175 715 Y HN 0.292 nan 8.280 nan 0.000 0.620 716 K N 0.871 121.275 120.400 0.006 0.000 2.350 716 K HA 0.270 4.589 4.320 -0.001 0.000 0.279 716 K C 0.490 177.039 176.600 -0.085 0.000 1.027 716 K CA -0.008 56.271 56.287 -0.013 0.000 0.969 716 K CB 0.666 33.167 32.500 0.002 0.000 0.954 716 K HN 0.259 nan 8.250 nan 0.000 0.474 717 S N 2.343 118.012 115.700 -0.051 0.000 2.573 717 S HA 0.020 4.490 4.470 -0.001 0.000 0.277 717 S C 0.002 174.565 174.600 -0.062 0.000 1.346 717 S CA -0.519 57.643 58.200 -0.062 0.000 1.034 717 S CB 0.410 63.597 63.200 -0.022 0.000 0.879 717 S HN 0.445 nan 8.310 nan 0.000 0.528 718 D N 0.000 120.359 120.400 -0.068 0.000 6.856 718 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 718 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 718 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 718 D HN 0.000 nan 8.370 nan 0.000 0.683