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 2wrh_1_K DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITS DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD VWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLRNNA KEIGNGCFEF YHKcDDEcME DATA SEQUENCE SVKNGTYDYP 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 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.932 3.960 -0.046 0.000 0.244 501 G C 0.000 174.884 174.900 -0.027 0.000 0.946 501 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 502 L N 0.126 121.331 121.223 -0.028 0.000 2.275 502 L HA 0.414 4.726 4.340 -0.046 0.000 0.215 502 L C 1.452 178.070 176.870 -0.420 0.000 1.119 502 L CA 1.652 56.365 54.840 -0.210 0.000 0.790 502 L CB -0.353 41.559 42.059 -0.245 0.000 0.919 502 L HN 0.221 nan 8.230 nan 0.000 0.443 503 F N -1.070 118.863 119.950 -0.029 0.000 2.661 503 F HA 0.407 4.906 4.527 -0.047 0.000 0.306 503 F C 1.768 177.564 175.800 -0.008 0.000 1.094 503 F CA 0.226 58.217 58.000 -0.015 0.000 1.254 503 F CB -0.138 38.845 39.000 -0.029 0.000 1.040 503 F HN 0.038 nan 8.300 nan 0.000 0.562 504 G N 0.646 109.489 108.800 0.072 0.000 2.180 504 G HA2 -0.333 3.599 3.960 -0.046 0.000 0.263 504 G HA3 -0.333 3.599 3.960 -0.046 0.000 0.263 504 G C 1.053 175.882 174.900 -0.119 0.000 0.989 504 G CA 0.606 45.725 45.100 0.032 0.000 0.692 504 G HN 0.571 nan 8.290 nan 0.000 0.526 505 A N -0.634 122.024 122.820 -0.269 0.000 1.982 505 A HA 0.619 4.911 4.320 -0.046 0.000 0.217 505 A C 1.438 178.670 177.584 -0.586 0.000 1.457 505 A CA 1.026 52.605 52.037 -0.762 0.000 0.654 505 A CB 0.010 18.687 19.000 -0.538 0.000 1.150 505 A HN 1.048 nan 8.150 nan 0.000 0.509 506 I N 0.456 120.817 120.570 -0.348 0.000 2.662 506 I HA 0.342 4.484 4.170 -0.046 0.000 0.285 506 I C 1.474 177.458 176.117 -0.220 0.000 1.161 506 I CA 0.390 61.527 61.300 -0.272 0.000 1.415 506 I CB -0.781 37.107 38.000 -0.187 0.000 1.385 506 I HN 1.403 nan 8.210 nan 0.000 0.552 507 A N 3.398 126.089 122.820 -0.216 0.000 3.153 507 A HA -0.181 4.111 4.320 -0.046 0.000 0.265 507 A C 1.415 178.910 177.584 -0.148 0.000 1.212 507 A CA 1.301 53.245 52.037 -0.155 0.000 1.018 507 A CB -1.972 16.961 19.000 -0.112 0.000 1.130 507 A HN 1.587 nan 8.150 nan 0.000 0.873 508 G N -1.101 107.571 108.800 -0.213 0.000 3.157 508 G HA2 0.460 4.392 3.960 -0.046 0.000 0.206 508 G HA3 0.460 4.392 3.960 -0.046 0.000 0.206 508 G C 0.841 175.654 174.900 -0.145 0.000 1.903 508 G CA 0.361 45.363 45.100 -0.163 0.000 0.771 508 G HN 1.088 nan 8.290 nan 0.000 0.750 509 F N 0.668 120.539 119.950 -0.131 0.000 2.325 509 F HA 0.321 4.820 4.527 -0.046 0.000 0.299 509 F C 0.960 176.651 175.800 -0.182 0.000 1.090 509 F CA -0.631 57.274 58.000 -0.158 0.000 1.392 509 F CB -0.601 38.281 39.000 -0.197 0.000 1.053 509 F HN -0.101 nan 8.300 nan 0.000 0.521 510 I N 2.276 122.482 120.570 -0.607 0.000 2.269 510 I HA 0.133 4.275 4.170 -0.046 0.000 0.293 510 I C 1.136 177.091 176.117 -0.270 0.000 1.106 510 I CA -0.861 60.214 61.300 -0.375 0.000 1.248 510 I CB -0.351 37.345 38.000 -0.506 0.000 1.444 510 I HN 0.306 nan 8.210 nan 0.000 0.497 511 E N 2.973 123.088 120.200 -0.142 0.000 2.153 511 E HA 0.015 4.337 4.350 -0.046 0.000 0.194 511 E C 1.323 177.854 176.600 -0.114 0.000 0.988 511 E CA 1.070 57.406 56.400 -0.106 0.000 0.811 511 E CB 0.292 29.963 29.700 -0.048 0.000 0.746 511 E HN 0.854 nan 8.360 nan 0.000 0.466 512 G N -0.697 108.027 108.800 -0.126 0.000 2.766 512 G HA2 0.550 4.482 3.960 -0.046 0.000 0.288 512 G HA3 0.550 4.482 3.960 -0.046 0.000 0.288 512 G C -0.802 173.970 174.900 -0.214 0.000 1.408 512 G CA -0.317 44.712 45.100 -0.118 0.000 0.852 512 G HN 0.155 nan 8.290 nan 0.000 0.487 513 G N -1.610 107.090 108.800 -0.167 0.000 2.491 513 G HA2 0.527 4.459 3.960 -0.046 0.000 0.327 513 G HA3 0.527 4.459 3.960 -0.046 0.000 0.327 513 G C -1.194 173.671 174.900 -0.057 0.000 1.189 513 G CA -0.631 44.328 45.100 -0.236 0.000 0.956 513 G HN 0.389 nan 8.290 nan 0.000 0.491 514 W N 1.446 122.715 121.300 -0.050 0.000 2.294 514 W HA 0.333 4.966 4.660 -0.046 0.000 0.314 514 W C 1.262 177.672 176.519 -0.182 0.000 1.044 514 W CA -1.022 56.250 57.345 -0.121 0.000 1.284 514 W CB 0.592 29.969 29.460 -0.138 0.000 1.231 514 W HN 0.694 nan 8.180 nan 0.000 0.419 515 T N -1.371 113.207 114.554 0.040 0.000 3.035 515 T HA -0.047 4.276 4.350 -0.046 0.000 0.268 515 T C 1.832 176.453 174.700 -0.132 0.000 1.109 515 T CA 1.294 63.375 62.100 -0.032 0.000 1.119 515 T CB 0.043 68.901 68.868 -0.016 0.000 0.900 515 T HN 0.421 nan 8.240 nan 0.000 0.503 516 G N 0.762 109.366 108.800 -0.327 0.000 2.511 516 G HA2 0.113 4.045 3.960 -0.046 0.000 0.217 516 G HA3 0.113 4.045 3.960 -0.046 0.000 0.217 516 G C 0.707 175.206 174.900 -0.668 0.000 1.133 516 G CA -0.201 44.527 45.100 -0.621 0.000 0.792 516 G HN 0.572 nan 8.290 nan 0.000 0.539 517 M N 2.734 122.046 119.600 -0.480 0.000 2.435 517 M HA 0.247 4.699 4.480 -0.046 0.000 0.344 517 M C 1.468 177.763 176.300 -0.008 0.000 1.329 517 M CA -0.461 54.780 55.300 -0.099 0.000 1.320 517 M CB 0.492 33.225 32.600 0.222 0.000 1.309 517 M HN 0.111 nan 8.290 nan 0.000 0.451 518 I N -0.379 120.184 120.570 -0.012 0.000 3.427 518 I HA 0.093 4.235 4.170 -0.046 0.000 0.288 518 I C 1.079 177.193 176.117 -0.006 0.000 1.249 518 I CA 0.656 61.950 61.300 -0.009 0.000 1.421 518 I CB -0.885 37.106 38.000 -0.014 0.000 1.086 518 I HN 0.748 nan 8.210 nan 0.000 0.448 519 D N 0.395 120.806 120.400 0.019 0.000 2.395 519 D HA 0.490 5.102 4.640 -0.046 0.000 0.226 519 D C 0.828 177.112 176.300 -0.025 0.000 1.146 519 D CA 0.704 54.705 54.000 0.001 0.000 0.830 519 D CB 0.228 41.047 40.800 0.032 0.000 0.958 519 D HN 0.781 nan 8.370 nan 0.000 0.501 520 G N -1.013 107.757 108.800 -0.050 0.000 2.320 520 G HA2 0.082 4.014 3.960 -0.046 0.000 0.297 520 G HA3 0.082 4.014 3.960 -0.046 0.000 0.297 520 G C -0.863 173.998 174.900 -0.065 0.000 1.344 520 G CA -0.777 44.255 45.100 -0.115 0.000 0.851 520 G HN -0.039 nan 8.290 nan 0.000 0.567 521 W N -0.240 120.878 121.300 -0.304 0.000 2.525 521 W HA 0.313 4.945 4.660 -0.047 0.000 0.288 521 W C 0.579 176.788 176.519 -0.516 0.000 1.200 521 W CA 0.600 57.622 57.345 -0.539 0.000 1.349 521 W CB -0.354 28.542 29.460 -0.940 0.000 1.102 521 W HN 0.438 nan 8.180 nan 0.000 0.558 522 Y N -0.687 119.721 120.300 0.181 0.000 2.524 522 Y HA 0.725 5.247 4.550 -0.047 0.000 0.344 522 Y C 0.807 176.721 175.900 0.024 0.000 1.012 522 Y CA -0.591 57.525 58.100 0.026 0.000 1.068 522 Y CB 1.560 40.004 38.460 -0.026 0.000 1.249 522 Y HN -0.117 nan 8.280 nan 0.000 0.468 523 G N 0.095 108.964 108.800 0.114 0.000 2.428 523 G HA2 0.455 4.387 3.960 -0.046 0.000 0.305 523 G HA3 0.455 4.387 3.960 -0.046 0.000 0.305 523 G C -2.371 172.553 174.900 0.041 0.000 1.260 523 G CA -0.875 44.254 45.100 0.048 0.000 0.853 523 G HN 0.437 nan 8.290 nan 0.000 0.480 524 Y N -1.716 118.918 120.300 0.556 0.000 2.633 524 Y HA 0.714 5.236 4.550 -0.046 0.000 0.339 524 Y C 0.943 177.070 175.900 0.378 0.000 1.045 524 Y CA -0.498 57.920 58.100 0.530 0.000 1.098 524 Y CB 2.292 40.949 38.460 0.328 0.000 1.296 524 Y HN 0.796 nan 8.280 nan 0.000 0.494 525 H N -0.365 118.851 119.070 0.243 0.000 2.329 525 H HA 0.154 4.682 4.556 -0.046 0.000 0.285 525 H C -0.522 174.728 175.328 -0.129 0.000 1.062 525 H CA 1.474 57.350 56.048 -0.288 0.000 1.511 525 H CB 0.328 29.698 29.762 -0.654 0.000 1.471 525 H HN 0.705 nan 8.280 nan 0.000 0.613 526 H N 0.035 119.049 119.070 -0.092 0.000 4.495 526 H HA -0.192 4.336 4.556 -0.046 0.000 0.273 526 H C -1.199 173.957 175.328 -0.287 0.000 0.601 526 H CA 0.646 56.622 56.048 -0.119 0.000 0.743 526 H CB -1.076 28.632 29.762 -0.089 0.000 1.073 526 H HN 0.645 nan 8.280 nan 0.000 0.311 527 Q N 4.050 123.837 119.800 -0.022 0.000 2.263 527 Q HA 0.463 4.775 4.340 -0.046 0.000 0.266 527 Q C -1.347 174.690 176.000 0.061 0.000 1.002 527 Q CA -0.794 54.962 55.803 -0.078 0.000 0.790 527 Q CB 1.563 30.287 28.738 -0.024 0.000 1.272 527 Q HN 0.653 nan 8.270 nan 0.000 0.435 528 N N 0.662 119.389 118.700 0.045 0.000 2.815 528 N HA 0.193 4.905 4.740 -0.046 0.000 0.315 528 N C -0.116 175.401 175.510 0.013 0.000 1.320 528 N CA -0.276 52.798 53.050 0.041 0.000 0.846 528 N CB 1.121 39.639 38.487 0.053 0.000 1.344 528 N HN 0.749 nan 8.380 nan 0.000 0.593 529 E N -0.630 119.575 120.200 0.008 0.000 2.489 529 E HA -0.007 4.316 4.350 -0.046 0.000 0.193 529 E C -0.043 176.557 176.600 0.000 0.000 1.057 529 E CA 0.660 57.062 56.400 0.004 0.000 0.866 529 E CB -0.020 29.683 29.700 0.005 0.000 0.916 529 E HN 0.458 nan 8.360 nan 0.000 0.500 530 Q N 0.937 120.739 119.800 0.003 0.000 2.280 530 Q HA 0.281 4.593 4.340 -0.046 0.000 0.201 530 Q C 0.417 176.421 176.000 0.006 0.000 0.890 530 Q CA 0.181 55.986 55.803 0.003 0.000 0.947 530 Q CB 1.239 29.977 28.738 0.001 0.000 1.081 530 Q HN 0.394 nan 8.270 nan 0.000 0.502 531 G N 0.656 109.452 108.800 -0.006 0.000 2.352 531 G HA2 -0.059 3.874 3.960 -0.046 0.000 0.324 531 G HA3 -0.059 3.874 3.960 -0.046 0.000 0.324 531 G C -0.667 174.166 174.900 -0.112 0.000 1.249 531 G CA -0.441 44.635 45.100 -0.041 0.000 1.053 531 G HN 0.406 nan 8.290 nan 0.000 0.492 532 S N -1.784 113.774 115.700 -0.236 0.000 2.752 532 S HA 1.107 5.549 4.470 -0.046 0.000 0.284 532 S C 0.165 174.379 174.600 -0.643 0.000 1.189 532 S CA 0.448 58.286 58.200 -0.603 0.000 0.835 532 S CB 1.469 64.382 63.200 -0.478 0.000 1.192 532 S HN 3.063 nan 8.310 nan 0.000 0.506 533 G N -0.753 107.431 108.800 -1.027 0.000 2.368 533 G HA2 0.383 4.315 3.960 -0.046 0.000 0.302 533 G HA3 0.383 4.315 3.960 -0.046 0.000 0.302 533 G C -2.173 172.322 174.900 -0.675 0.000 1.329 533 G CA -0.963 43.755 45.100 -0.636 0.000 0.935 533 G HN 0.747 nan 8.290 nan 0.000 0.590 534 Y N -0.145 120.100 120.300 -0.092 0.000 2.403 534 Y HA 0.751 5.274 4.550 -0.046 0.000 0.323 534 Y C 0.809 176.779 175.900 0.116 0.000 1.226 534 Y CA 0.255 58.366 58.100 0.019 0.000 1.235 534 Y CB 2.200 40.687 38.460 0.046 0.000 1.248 534 Y HN 1.209 nan 8.280 nan 0.000 0.489 535 A N 0.827 123.878 122.820 0.385 0.000 2.512 535 A HA 0.737 5.030 4.320 -0.046 0.000 0.294 535 A C -1.221 176.595 177.584 0.387 0.000 1.054 535 A CA -0.509 51.724 52.037 0.327 0.000 0.756 535 A CB 0.307 19.479 19.000 0.286 0.000 1.293 535 A HN 0.929 nan 8.150 nan 0.000 0.395 536 A N 1.381 124.369 122.820 0.280 0.000 2.351 536 A HA 0.572 4.864 4.320 -0.046 0.000 0.257 536 A C -0.034 177.714 177.584 0.273 0.000 1.087 536 A CA 0.101 52.283 52.037 0.241 0.000 0.798 536 A CB 0.175 19.258 19.000 0.137 0.000 1.033 536 A HN 0.902 nan 8.150 nan 0.000 0.488 537 D N 0.780 121.331 120.400 0.252 0.000 2.365 537 D HA 0.245 4.857 4.640 -0.046 0.000 0.237 537 D C 0.978 177.399 176.300 0.201 0.000 1.190 537 D CA -0.277 53.900 54.000 0.294 0.000 0.867 537 D CB 0.682 41.628 40.800 0.242 0.000 1.050 537 D HN 0.378 nan 8.370 nan 0.000 0.491 538 Q N 3.061 122.960 119.800 0.165 0.000 2.124 538 Q HA -0.154 4.158 4.340 -0.046 0.000 0.202 538 Q C 1.562 177.629 176.000 0.111 0.000 0.977 538 Q CA 1.101 56.968 55.803 0.107 0.000 0.850 538 Q CB -0.089 28.696 28.738 0.079 0.000 0.901 538 Q HN 0.575 nan 8.270 nan 0.000 0.429 539 K N 0.340 120.818 120.400 0.129 0.000 1.985 539 K HA -0.133 4.159 4.320 -0.046 0.000 0.210 539 K C 2.212 178.900 176.600 0.147 0.000 1.047 539 K CA 1.748 58.106 56.287 0.119 0.000 0.932 539 K CB 0.002 32.569 32.500 0.111 0.000 0.716 539 K HN 0.274 nan 8.250 nan 0.000 0.439 540 S N -0.245 115.568 115.700 0.188 0.000 2.368 540 S HA -0.108 4.335 4.470 -0.046 0.000 0.224 540 S C 2.044 176.863 174.600 0.366 0.000 1.029 540 S CA 1.662 60.014 58.200 0.253 0.000 0.988 540 S CB -0.701 62.641 63.200 0.236 0.000 0.838 540 S HN 0.254 nan 8.310 nan 0.000 0.462 541 T N 2.010 116.738 114.554 0.289 0.000 2.684 541 T HA -0.151 4.171 4.350 -0.046 0.000 0.267 541 T C 1.974 176.735 174.700 0.101 0.000 1.036 541 T CA 1.874 64.054 62.100 0.133 0.000 1.148 541 T CB -0.538 68.311 68.868 -0.032 0.000 0.863 541 T HN 0.449 nan 8.240 nan 0.000 0.436 542 Q N 1.276 121.123 119.800 0.077 0.000 2.124 542 Q HA -0.068 4.245 4.340 -0.046 0.000 0.202 542 Q C 2.131 178.199 176.000 0.114 0.000 0.977 542 Q CA 1.399 57.232 55.803 0.051 0.000 0.850 542 Q CB -0.446 28.316 28.738 0.040 0.000 0.901 542 Q HN 0.359 nan 8.270 nan 0.000 0.429 543 N N -0.106 118.693 118.700 0.166 0.000 2.084 543 N HA -0.132 4.580 4.740 -0.046 0.000 0.190 543 N C 1.476 177.167 175.510 0.302 0.000 1.030 543 N CA 1.586 54.754 53.050 0.198 0.000 0.849 543 N CB -0.627 37.973 38.487 0.188 0.000 1.012 543 N HN 0.382 nan 8.380 nan 0.000 0.423 544 A N 1.138 124.212 122.820 0.422 0.000 1.858 544 A HA -0.121 4.171 4.320 -0.046 0.000 0.216 544 A C 2.666 180.617 177.584 0.612 0.000 1.190 544 A CA 1.550 53.979 52.037 0.652 0.000 0.617 544 A CB -0.970 18.511 19.000 0.802 0.000 0.827 544 A HN 0.146 nan 8.150 nan 0.000 0.443 545 I N 0.618 121.419 120.570 0.385 0.000 2.194 545 I HA -0.257 3.885 4.170 -0.046 0.000 0.246 545 I C 2.284 178.495 176.117 0.157 0.000 1.093 545 I CA 2.018 63.402 61.300 0.140 0.000 1.355 545 I CB -1.547 36.356 38.000 -0.162 0.000 1.046 545 I HN 0.487 nan 8.210 nan 0.000 0.413 546 D N 0.570 121.053 120.400 0.139 0.000 2.097 546 D HA -0.094 4.519 4.640 -0.046 0.000 0.197 546 D C 2.363 178.719 176.300 0.094 0.000 0.984 546 D CA 1.658 55.716 54.000 0.097 0.000 0.826 546 D CB -0.877 39.973 40.800 0.084 0.000 0.973 546 D HN 0.488 nan 8.370 nan 0.000 0.460 547 G N 0.885 109.762 108.800 0.128 0.000 2.433 547 G HA2 -0.239 3.694 3.960 -0.046 0.000 0.216 547 G HA3 -0.239 3.694 3.960 -0.046 0.000 0.216 547 G C 1.985 176.864 174.900 -0.034 0.000 1.186 547 G CA 0.948 46.059 45.100 0.019 0.000 0.779 547 G HN 0.234 nan 8.290 nan 0.000 0.543 548 I N 1.079 121.688 120.570 0.065 0.000 2.264 548 I HA -0.148 3.994 4.170 -0.046 0.000 0.248 548 I C 3.219 179.382 176.117 0.076 0.000 1.111 548 I CA 1.920 63.263 61.300 0.071 0.000 1.382 548 I CB -1.413 36.745 38.000 0.264 0.000 1.060 548 I HN 0.316 nan 8.210 nan 0.000 0.418 549 T N -0.929 113.681 114.554 0.094 0.000 2.746 549 T HA -0.218 4.104 4.350 -0.046 0.000 0.267 549 T C 2.159 176.875 174.700 0.026 0.000 1.039 549 T CA 1.903 64.038 62.100 0.059 0.000 1.142 549 T CB -0.416 68.481 68.868 0.048 0.000 0.866 549 T HN 0.494 nan 8.240 nan 0.000 0.444 550 S N 0.323 116.030 115.700 0.012 0.000 2.382 550 S HA -0.108 4.334 4.470 -0.046 0.000 0.228 550 S C 2.062 176.651 174.600 -0.018 0.000 1.027 550 S CA 1.476 59.673 58.200 -0.005 0.000 0.991 550 S CB -0.220 62.973 63.200 -0.012 0.000 0.823 550 S HN 0.488 nan 8.310 nan 0.000 0.469 551 K N 0.405 120.784 120.400 -0.036 0.000 2.002 551 K HA -0.073 4.219 4.320 -0.046 0.000 0.209 551 K C 1.893 178.482 176.600 -0.018 0.000 1.048 551 K CA 1.762 58.021 56.287 -0.047 0.000 0.930 551 K CB -0.316 32.134 32.500 -0.083 0.000 0.714 551 K HN 0.250 nan 8.250 nan 0.000 0.438 552 V N 2.128 122.042 119.914 0.001 0.000 2.343 552 V HA -0.257 3.836 4.120 -0.046 0.000 0.247 552 V C 1.955 178.053 176.094 0.006 0.000 1.051 552 V CA 1.903 64.209 62.300 0.011 0.000 1.036 552 V CB -0.699 31.141 31.823 0.029 0.000 0.654 552 V HN 0.406 nan 8.190 nan 0.000 0.451 553 N N 0.361 119.064 118.700 0.006 0.000 2.104 553 N HA -0.137 4.575 4.740 -0.046 0.000 0.190 553 N C 2.121 177.631 175.510 0.000 0.000 1.024 553 N CA 1.810 54.861 53.050 0.003 0.000 0.853 553 N CB -0.526 37.964 38.487 0.004 0.000 1.008 553 N HN 0.408 nan 8.380 nan 0.000 0.424 554 S N 0.474 116.173 115.700 -0.002 0.000 2.353 554 S HA -0.080 4.362 4.470 -0.046 0.000 0.222 554 S C 2.264 176.866 174.600 0.003 0.000 1.035 554 S CA 1.032 59.231 58.200 -0.001 0.000 1.025 554 S CB -0.411 62.784 63.200 -0.008 0.000 0.902 554 S HN 0.097 nan 8.310 nan 0.000 0.440 555 V N 1.475 121.391 119.914 0.002 0.000 2.343 555 V HA -0.161 3.932 4.120 -0.046 0.000 0.247 555 V C 2.370 178.466 176.094 0.003 0.000 1.051 555 V CA 1.485 63.790 62.300 0.008 0.000 1.036 555 V CB -0.738 31.089 31.823 0.007 0.000 0.654 555 V HN 0.428 nan 8.190 nan 0.000 0.451 556 I N 0.035 120.603 120.570 -0.003 0.000 2.353 556 I HA -0.113 4.029 4.170 -0.046 0.000 0.248 556 I C 2.382 178.489 176.117 -0.017 0.000 1.119 556 I CA 1.683 62.976 61.300 -0.012 0.000 1.417 556 I CB -0.681 37.314 38.000 -0.009 0.000 1.078 556 I HN 0.733 nan 8.210 nan 0.000 0.421 557 E N -0.620 119.575 120.200 -0.008 0.000 2.465 557 E HA -0.044 4.279 4.350 -0.046 0.000 0.209 557 E C 1.816 178.415 176.600 -0.003 0.000 0.951 557 E CA -0.088 56.307 56.400 -0.008 0.000 0.997 557 E CB 0.143 29.840 29.700 -0.005 0.000 1.025 557 E HN 0.308 nan 8.360 nan 0.000 0.500 558 K N 0.750 121.153 120.400 0.005 0.000 2.439 558 K HA 0.004 4.296 4.320 -0.046 0.000 0.197 558 K C 0.897 177.510 176.600 0.021 0.000 1.041 558 K CA 0.148 56.444 56.287 0.015 0.000 0.970 558 K CB -0.366 32.148 32.500 0.023 0.000 0.773 558 K HN 0.227 nan 8.250 nan 0.000 0.479 559 M N 2.490 122.094 119.600 0.006 0.000 2.427 559 M HA -0.027 4.426 4.480 -0.046 0.000 0.345 559 M C -0.246 176.041 176.300 -0.023 0.000 1.653 559 M CA -0.102 55.190 55.300 -0.014 0.000 1.138 559 M CB -0.266 32.293 32.600 -0.069 0.000 1.995 559 M HN -0.078 nan 8.290 nan 0.000 0.459 560 N N 2.903 121.603 118.700 -0.001 0.000 2.530 560 N HA 0.409 5.121 4.740 -0.046 0.000 0.277 560 N C -1.309 174.180 175.510 -0.035 0.000 1.168 560 N CA -0.059 52.989 53.050 -0.004 0.000 0.979 560 N CB 0.992 39.492 38.487 0.021 0.000 1.141 560 N HN 0.712 nan 8.380 nan 0.000 0.459 561 T N 2.444 116.980 114.554 -0.031 0.000 3.011 561 T HA 0.262 4.584 4.350 -0.046 0.000 0.303 561 T C -1.641 173.051 174.700 -0.014 0.000 0.997 561 T CA -0.691 61.378 62.100 -0.051 0.000 1.007 561 T CB 0.486 69.311 68.868 -0.073 0.000 1.017 561 T HN 0.424 nan 8.240 nan 0.000 0.443 562 Q N 3.098 122.887 119.800 -0.018 0.000 2.256 562 Q HA 0.344 4.656 4.340 -0.046 0.000 0.257 562 Q C -0.541 175.488 176.000 0.048 0.000 0.936 562 Q CA -0.609 55.213 55.803 0.031 0.000 0.903 562 Q CB 2.012 30.763 28.738 0.022 0.000 1.263 562 Q HN 0.760 nan 8.270 nan 0.000 0.440 563 F N 2.161 122.094 119.950 -0.027 0.000 2.571 563 F HA 0.037 4.536 4.527 -0.046 0.000 0.384 563 F C -0.318 175.471 175.800 -0.019 0.000 1.058 563 F CA 0.979 58.964 58.000 -0.024 0.000 1.200 563 F CB 0.501 39.491 39.000 -0.018 0.000 1.077 563 F HN 0.261 nan 8.300 nan 0.000 0.558 564 T N 5.105 119.450 114.554 -0.349 0.000 2.956 564 T HA 0.521 4.844 4.350 -0.046 0.000 0.312 564 T C 0.296 174.827 174.700 -0.282 0.000 1.151 564 T CA -0.112 61.887 62.100 -0.168 0.000 1.024 564 T CB 1.757 70.568 68.868 -0.095 0.000 1.140 564 T HN 0.589 nan 8.240 nan 0.000 0.473 565 A N 1.570 124.321 122.820 -0.115 0.000 2.095 565 A HA 0.448 4.741 4.320 -0.046 0.000 0.212 565 A C 1.790 179.333 177.584 -0.068 0.000 1.162 565 A CA 1.046 53.025 52.037 -0.097 0.000 0.753 565 A CB -0.494 18.500 19.000 -0.010 0.000 0.840 565 A HN 1.120 nan 8.150 nan 0.000 0.468 566 V N -1.190 118.702 119.914 -0.036 0.000 0.565 566 V HA -0.339 3.753 4.120 -0.046 0.000 0.092 566 V C 1.623 177.723 176.094 0.010 0.000 1.978 566 V CA 1.561 63.858 62.300 -0.005 0.000 3.460 566 V CB -2.381 29.429 31.823 -0.021 0.000 0.751 566 V HN 1.149 nan 8.190 nan 0.000 0.781 567 G N 2.517 111.309 108.800 -0.014 0.000 2.391 567 G HA2 0.374 4.306 3.960 -0.046 0.000 0.234 567 G HA3 0.374 4.306 3.960 -0.046 0.000 0.234 567 G C -0.309 174.563 174.900 -0.046 0.000 1.284 567 G CA 0.426 45.515 45.100 -0.019 0.000 0.873 567 G HN 0.521 nan 8.290 nan 0.000 0.549 568 K N 1.329 121.686 120.400 -0.073 0.000 2.435 568 K HA 0.393 4.685 4.320 -0.046 0.000 0.251 568 K C -0.610 175.769 176.600 -0.368 0.000 0.954 568 K CA -0.649 55.484 56.287 -0.258 0.000 0.820 568 K CB 2.793 35.149 32.500 -0.239 0.000 1.292 568 K HN 0.654 nan 8.250 nan 0.000 0.436 569 E N 1.584 121.431 120.200 -0.589 0.000 2.185 569 E HA 0.403 4.726 4.350 -0.046 0.000 0.261 569 E C -1.156 175.092 176.600 -0.587 0.000 0.879 569 E CA -0.465 55.690 56.400 -0.409 0.000 0.756 569 E CB 1.087 30.662 29.700 -0.209 0.000 1.152 569 E HN 0.221 nan 8.360 nan 0.000 0.416 570 F N 1.884 121.841 119.950 0.010 0.000 2.546 570 F HA 0.301 4.808 4.527 -0.034 0.000 0.320 570 F C 0.638 176.443 175.800 0.008 0.000 1.076 570 F CA -1.241 56.764 58.000 0.009 0.000 0.928 570 F CB 1.165 40.171 39.000 0.009 0.000 1.189 570 F HN 0.370 nan 8.300 nan 0.000 0.465 571 N N 0.199 119.014 118.700 0.191 0.000 2.379 571 N HA 0.089 4.801 4.740 -0.046 0.000 0.260 571 N C 0.182 175.749 175.510 0.094 0.000 1.254 571 N CA -0.550 52.564 53.050 0.106 0.000 0.958 571 N CB 0.037 38.567 38.487 0.073 0.000 1.208 571 N HN 0.704 nan 8.380 nan 0.000 0.532 572 N N -0.954 117.781 118.700 0.059 0.000 2.515 572 N HA -0.029 4.683 4.740 -0.046 0.000 0.191 572 N C 0.179 175.707 175.510 0.030 0.000 1.182 572 N CA 0.093 53.168 53.050 0.042 0.000 0.879 572 N CB -0.144 38.361 38.487 0.030 0.000 0.984 572 N HN 0.413 nan 8.380 nan 0.000 0.453 573 L N 0.025 121.268 121.223 0.034 0.000 3.014 573 L HA 0.252 4.565 4.340 -0.046 0.000 0.263 573 L C 0.294 177.173 176.870 0.016 0.000 1.207 573 L CA 0.083 54.936 54.840 0.020 0.000 1.017 573 L CB 0.366 42.437 42.059 0.020 0.000 1.360 573 L HN 0.166 nan 8.230 nan 0.000 0.560 574 E N -0.444 119.770 120.200 0.025 0.000 2.869 574 E HA 0.067 4.389 4.350 -0.046 0.000 0.207 574 E C 1.106 177.650 176.600 -0.092 0.000 0.986 574 E CA -0.240 56.152 56.400 -0.013 0.000 1.131 574 E CB 0.747 30.494 29.700 0.078 0.000 1.098 574 E HN 0.085 nan 8.360 nan 0.000 0.459 575 R N 1.604 122.071 120.500 -0.055 0.000 2.105 575 R HA -0.094 4.218 4.340 -0.046 0.000 0.239 575 R C 1.809 178.037 176.300 -0.119 0.000 1.135 575 R CA 1.723 57.783 56.100 -0.066 0.000 0.967 575 R CB -0.042 30.239 30.300 -0.032 0.000 0.861 575 R HN 0.100 nan 8.270 nan 0.000 0.442 576 R N -0.800 119.630 120.500 -0.117 0.000 2.070 576 R HA -0.083 4.229 4.340 -0.046 0.000 0.233 576 R C 2.398 178.579 176.300 -0.199 0.000 1.137 576 R CA 1.748 57.774 56.100 -0.124 0.000 0.945 576 R CB -0.744 29.501 30.300 -0.091 0.000 0.845 576 R HN 0.162 nan 8.270 nan 0.000 0.430 577 I N 1.157 121.553 120.570 -0.291 0.000 2.493 577 I HA -0.143 3.999 4.170 -0.046 0.000 0.254 577 I C 2.257 177.907 176.117 -0.778 0.000 1.160 577 I CA 1.318 62.346 61.300 -0.454 0.000 1.445 577 I CB -0.405 37.317 38.000 -0.463 0.000 1.086 577 I HN 0.352 nan 8.210 nan 0.000 0.433 578 E N 0.065 119.802 120.200 -0.772 0.000 2.106 578 E HA -0.267 4.055 4.350 -0.046 0.000 0.192 578 E C 1.879 178.368 176.600 -0.185 0.000 0.984 578 E CA 1.588 57.676 56.400 -0.520 0.000 0.806 578 E CB -0.162 29.453 29.700 -0.142 0.000 0.750 578 E HN 0.611 nan 8.360 nan 0.000 0.458 579 N N 0.701 119.305 118.700 -0.160 0.000 2.333 579 N HA -0.082 4.631 4.740 -0.046 0.000 0.178 579 N C 1.876 177.337 175.510 -0.081 0.000 1.018 579 N CA 0.311 53.311 53.050 -0.084 0.000 0.882 579 N CB -0.169 38.275 38.487 -0.071 0.000 0.984 579 N HN 0.248 nan 8.380 nan 0.000 0.434 580 L N 1.093 122.246 121.223 -0.117 0.000 2.042 580 L HA -0.213 4.099 4.340 -0.046 0.000 0.210 580 L C 1.990 178.829 176.870 -0.051 0.000 1.076 580 L CA 1.515 56.302 54.840 -0.088 0.000 0.749 580 L CB -0.294 41.702 42.059 -0.106 0.000 0.893 580 L HN 0.129 nan 8.230 nan 0.000 0.432 581 N N 0.539 119.212 118.700 -0.044 0.000 2.084 581 N HA -0.291 4.421 4.740 -0.046 0.000 0.190 581 N C 1.872 177.417 175.510 0.059 0.000 1.030 581 N CA 1.920 55.007 53.050 0.061 0.000 0.849 581 N CB -0.160 38.445 38.487 0.197 0.000 1.012 581 N HN 0.205 nan 8.380 nan 0.000 0.423 582 K N 0.588 121.010 120.400 0.037 0.000 2.103 582 K HA -0.200 4.092 4.320 -0.046 0.000 0.207 582 K C 1.998 178.602 176.600 0.006 0.000 1.048 582 K CA 1.330 57.637 56.287 0.033 0.000 0.930 582 K CB -0.138 32.374 32.500 0.021 0.000 0.716 582 K HN 0.130 nan 8.250 nan 0.000 0.444 583 K N 0.205 120.591 120.400 -0.022 0.000 2.057 583 K HA -0.107 4.185 4.320 -0.046 0.000 0.207 583 K C 1.825 178.373 176.600 -0.087 0.000 1.049 583 K CA 1.409 57.663 56.287 -0.054 0.000 0.931 583 K CB 0.032 32.493 32.500 -0.066 0.000 0.714 583 K HN 0.012 nan 8.250 nan 0.000 0.440 584 V N 1.906 121.777 119.914 -0.072 0.000 2.261 584 V HA -0.272 3.820 4.120 -0.046 0.000 0.246 584 V C 1.794 177.860 176.094 -0.047 0.000 1.047 584 V CA 2.204 64.430 62.300 -0.122 0.000 1.015 584 V CB -0.545 31.285 31.823 0.011 0.000 0.642 584 V HN 0.407 nan 8.190 nan 0.000 0.446 585 D N 0.004 120.456 120.400 0.087 0.000 2.104 585 D HA -0.174 4.438 4.640 -0.046 0.000 0.194 585 D C 1.946 178.319 176.300 0.122 0.000 0.994 585 D CA 1.525 55.622 54.000 0.162 0.000 0.830 585 D CB -0.401 40.475 40.800 0.127 0.000 0.959 585 D HN 0.402 nan 8.370 nan 0.000 0.452 586 D N -0.342 120.084 120.400 0.045 0.000 2.178 586 D HA -0.049 4.563 4.640 -0.046 0.000 0.202 586 D C 2.121 178.418 176.300 -0.005 0.000 0.974 586 D CA 1.118 55.135 54.000 0.027 0.000 0.841 586 D CB -0.515 40.286 40.800 0.002 0.000 0.953 586 D HN 0.261 nan 8.370 nan 0.000 0.478 587 G N -0.281 108.462 108.800 -0.096 0.000 2.421 587 G HA2 -0.232 3.700 3.960 -0.046 0.000 0.216 587 G HA3 -0.232 3.700 3.960 -0.046 0.000 0.216 587 G C 1.554 176.373 174.900 -0.134 0.000 1.171 587 G CA 0.158 45.144 45.100 -0.190 0.000 0.775 587 G HN 0.261 nan 8.290 nan 0.000 0.543 588 F N -0.054 119.928 119.950 0.054 0.000 2.186 588 F HA 0.030 4.544 4.527 -0.021 0.000 0.299 588 F C 2.450 178.365 175.800 0.191 0.000 1.090 588 F CA 0.336 58.404 58.000 0.112 0.000 1.307 588 F CB -0.152 38.981 39.000 0.222 0.000 1.019 588 F HN 0.124 nan 8.300 nan 0.000 0.489 589 L N 0.579 121.994 121.223 0.321 0.000 2.013 589 L HA -0.263 4.049 4.340 -0.046 0.000 0.212 589 L C 1.731 178.717 176.870 0.194 0.000 1.073 589 L CA 2.010 56.996 54.840 0.244 0.000 0.753 589 L CB -0.851 41.299 42.059 0.151 0.000 0.890 589 L HN -0.036 nan 8.230 nan 0.000 0.432 590 D N -1.037 119.429 120.400 0.111 0.000 2.117 590 D HA -0.120 4.492 4.640 -0.046 0.000 0.198 590 D C 2.325 178.666 176.300 0.068 0.000 0.982 590 D CA 1.539 55.575 54.000 0.059 0.000 0.828 590 D CB -0.256 40.534 40.800 -0.016 0.000 0.967 590 D HN 0.280 nan 8.370 nan 0.000 0.464 591 V N -0.151 119.780 119.914 0.029 0.000 2.270 591 V HA -0.212 3.880 4.120 -0.046 0.000 0.245 591 V C 2.148 178.216 176.094 -0.043 0.000 1.043 591 V CA 1.439 63.700 62.300 -0.064 0.000 1.014 591 V CB -0.683 31.014 31.823 -0.209 0.000 0.645 591 V HN 0.280 nan 8.190 nan 0.000 0.447 592 W N 0.258 121.645 121.300 0.145 0.000 2.358 592 W HA -0.171 4.463 4.660 -0.044 0.000 0.303 592 W C 2.729 179.305 176.519 0.096 0.000 1.208 592 W CA 1.559 58.967 57.345 0.105 0.000 1.274 592 W CB -0.824 28.685 29.460 0.081 0.000 1.138 592 W HN 0.119 nan 8.180 nan 0.000 0.515 593 T N -0.367 114.381 114.554 0.325 0.000 2.684 593 T HA -0.326 3.996 4.350 -0.046 0.000 0.267 593 T C 1.325 176.158 174.700 0.222 0.000 1.036 593 T CA 1.827 64.064 62.100 0.229 0.000 1.148 593 T CB -0.792 68.184 68.868 0.179 0.000 0.863 593 T HN 0.121 nan 8.240 nan 0.000 0.436 594 Y N 2.405 122.749 120.300 0.072 0.000 2.109 594 Y HA -0.076 4.449 4.550 -0.041 0.000 0.285 594 Y C 2.376 178.302 175.900 0.043 0.000 1.131 594 Y CA 1.173 59.296 58.100 0.039 0.000 1.121 594 Y CB -0.499 37.965 38.460 0.007 0.000 0.987 594 Y HN 0.108 nan 8.280 nan 0.000 0.495 595 N N 0.177 118.947 118.700 0.117 0.000 2.381 595 N HA -0.110 4.603 4.740 -0.046 0.000 0.182 595 N C 1.779 177.317 175.510 0.046 0.000 1.025 595 N CA 1.046 54.099 53.050 0.006 0.000 0.888 595 N CB -0.370 38.120 38.487 0.005 0.000 0.965 595 N HN 0.500 nan 8.380 nan 0.000 0.438 596 A N 1.547 124.448 122.820 0.135 0.000 1.854 596 A HA -0.078 4.214 4.320 -0.046 0.000 0.214 596 A C 2.080 179.686 177.584 0.036 0.000 1.192 596 A CA 0.929 53.039 52.037 0.121 0.000 0.611 596 A CB -0.300 18.798 19.000 0.164 0.000 0.832 596 A HN 0.104 nan 8.150 nan 0.000 0.442 597 E N 0.198 120.408 120.200 0.017 0.000 2.049 597 E HA -0.194 4.129 4.350 -0.046 0.000 0.198 597 E C 2.050 178.602 176.600 -0.080 0.000 1.007 597 E CA 1.344 57.730 56.400 -0.022 0.000 0.809 597 E CB -0.446 29.246 29.700 -0.013 0.000 0.749 597 E HN 0.645 nan 8.360 nan 0.000 0.450 598 L N 0.453 121.572 121.223 -0.174 0.000 2.217 598 L HA -0.132 4.180 4.340 -0.046 0.000 0.211 598 L C 2.617 179.422 176.870 -0.109 0.000 1.107 598 L CA 0.210 54.931 54.840 -0.199 0.000 0.783 598 L CB -0.337 41.498 42.059 -0.372 0.000 0.919 598 L HN 0.129 nan 8.230 nan 0.000 0.442 599 L N -0.331 120.850 121.223 -0.069 0.000 2.017 599 L HA -0.154 4.158 4.340 -0.046 0.000 0.208 599 L C 2.361 179.220 176.870 -0.019 0.000 1.073 599 L CA 1.693 56.517 54.840 -0.027 0.000 0.745 599 L CB -0.407 41.659 42.059 0.012 0.000 0.894 599 L HN -0.110 nan 8.230 nan 0.000 0.432 600 V N -0.211 119.695 119.914 -0.014 0.000 2.261 600 V HA -0.309 3.783 4.120 -0.046 0.000 0.246 600 V C 2.621 178.706 176.094 -0.015 0.000 1.047 600 V CA 2.046 64.341 62.300 -0.008 0.000 1.015 600 V CB -0.567 31.255 31.823 -0.001 0.000 0.642 600 V HN 0.452 nan 8.190 nan 0.000 0.446 601 L N -0.934 120.274 121.223 -0.026 0.000 2.013 601 L HA -0.241 4.071 4.340 -0.046 0.000 0.212 601 L C 2.479 179.334 176.870 -0.025 0.000 1.073 601 L CA 1.423 56.247 54.840 -0.027 0.000 0.753 601 L CB -0.634 41.400 42.059 -0.042 0.000 0.890 601 L HN 0.318 nan 8.230 nan 0.000 0.432 602 L N -0.640 120.563 121.223 -0.032 0.000 2.044 602 L HA -0.144 4.168 4.340 -0.046 0.000 0.205 602 L C 2.630 179.490 176.870 -0.016 0.000 1.075 602 L CA 1.566 56.390 54.840 -0.026 0.000 0.747 602 L CB -1.163 40.876 42.059 -0.034 0.000 0.903 602 L HN 0.192 nan 8.230 nan 0.000 0.435 603 E N -0.323 119.867 120.200 -0.017 0.000 2.204 603 E HA -0.157 4.165 4.350 -0.046 0.000 0.195 603 E C 1.959 178.554 176.600 -0.010 0.000 0.990 603 E CA 0.545 56.935 56.400 -0.017 0.000 0.821 603 E CB -0.237 29.452 29.700 -0.018 0.000 0.750 603 E HN 0.436 nan 8.360 nan 0.000 0.477 604 N N 0.837 119.535 118.700 -0.003 0.000 2.142 604 N HA -0.151 4.561 4.740 -0.046 0.000 0.186 604 N C 1.764 177.282 175.510 0.014 0.000 1.023 604 N CA 0.933 53.987 53.050 0.007 0.000 0.852 604 N CB -0.201 38.289 38.487 0.005 0.000 0.998 604 N HN 0.128 nan 8.380 nan 0.000 0.424 605 E N 1.311 121.516 120.200 0.008 0.000 2.051 605 E HA -0.061 4.261 4.350 -0.046 0.000 0.192 605 E C 1.827 178.447 176.600 0.033 0.000 0.991 605 E CA 1.213 57.622 56.400 0.016 0.000 0.799 605 E CB 0.025 29.728 29.700 0.005 0.000 0.748 605 E HN 0.159 nan 8.360 nan 0.000 0.449 606 R N -0.314 120.200 120.500 0.025 0.000 2.096 606 R HA -0.073 4.239 4.340 -0.046 0.000 0.235 606 R C 2.420 178.749 176.300 0.049 0.000 1.127 606 R CA 1.707 57.829 56.100 0.037 0.000 0.968 606 R CB -0.978 29.323 30.300 0.002 0.000 0.861 606 R HN 0.277 nan 8.270 nan 0.000 0.440 607 T N 2.204 116.769 114.554 0.019 0.000 2.674 607 T HA -0.060 4.262 4.350 -0.046 0.000 0.265 607 T C 2.058 176.802 174.700 0.074 0.000 1.039 607 T CA 1.031 63.139 62.100 0.013 0.000 1.150 607 T CB -0.217 68.658 68.868 0.011 0.000 0.864 607 T HN 0.136 nan 8.240 nan 0.000 0.427 608 L N 0.960 122.241 121.223 0.097 0.000 2.079 608 L HA -0.138 4.174 4.340 -0.046 0.000 0.210 608 L C 2.405 179.343 176.870 0.114 0.000 1.081 608 L CA 1.222 56.133 54.840 0.119 0.000 0.752 608 L CB -0.654 41.441 42.059 0.061 0.000 0.896 608 L HN 0.204 nan 8.230 nan 0.000 0.433 609 D N -0.408 120.068 120.400 0.128 0.000 2.183 609 D HA -0.174 4.438 4.640 -0.046 0.000 0.203 609 D C 1.876 178.279 176.300 0.172 0.000 0.969 609 D CA 0.898 55.019 54.000 0.202 0.000 0.842 609 D CB -0.088 40.857 40.800 0.242 0.000 0.957 609 D HN 0.216 nan 8.370 nan 0.000 0.484 610 F N 1.728 121.641 119.950 -0.062 0.000 2.102 610 F HA -0.212 4.287 4.527 -0.046 0.000 0.298 610 F C 2.328 177.991 175.800 -0.227 0.000 1.105 610 F CA 1.572 59.460 58.000 -0.186 0.000 1.239 610 F CB -0.291 38.563 39.000 -0.243 0.000 0.991 610 F HN 0.022 nan 8.300 nan 0.000 0.474 611 H N -0.473 118.462 119.070 -0.225 0.000 2.353 611 H HA -0.146 4.383 4.556 -0.046 0.000 0.300 611 H C 1.962 177.083 175.328 -0.345 0.000 1.090 611 H CA 1.707 57.563 56.048 -0.320 0.000 1.327 611 H CB -0.730 28.912 29.762 -0.199 0.000 1.383 611 H HN 0.319 nan 8.280 nan 0.000 0.508 612 D N 0.185 120.531 120.400 -0.091 0.000 2.123 612 D HA -0.141 4.471 4.640 -0.046 0.000 0.196 612 D C 2.435 178.568 176.300 -0.278 0.000 0.992 612 D CA 1.470 55.401 54.000 -0.115 0.000 0.833 612 D CB -0.139 40.697 40.800 0.060 0.000 0.954 612 D HN 0.221 nan 8.370 nan 0.000 0.455 613 S N -0.340 115.047 115.700 -0.522 0.000 2.370 613 S HA -0.177 4.265 4.470 -0.046 0.000 0.226 613 S C 1.784 176.008 174.600 -0.626 0.000 1.033 613 S CA 1.429 59.069 58.200 -0.934 0.000 1.011 613 S CB -0.343 62.075 63.200 -1.304 0.000 0.852 613 S HN 0.216 nan 8.310 nan 0.000 0.457 614 N N 1.172 119.457 118.700 -0.692 0.000 2.166 614 N HA -0.047 4.665 4.740 -0.046 0.000 0.186 614 N C 1.785 176.861 175.510 -0.724 0.000 1.019 614 N CA 1.430 54.017 53.050 -0.772 0.000 0.856 614 N CB -0.908 36.907 38.487 -1.120 0.000 0.993 614 N HN 0.338 nan 8.380 nan 0.000 0.426 615 V N 1.245 120.766 119.914 -0.656 0.000 2.307 615 V HA -0.166 3.927 4.120 -0.046 0.000 0.245 615 V C 2.531 178.517 176.094 -0.179 0.000 1.045 615 V CA 1.473 63.527 62.300 -0.409 0.000 1.024 615 V CB -0.449 31.174 31.823 -0.334 0.000 0.651 615 V HN 0.288 nan 8.190 nan 0.000 0.449 616 R N 0.318 120.730 120.500 -0.147 0.000 2.073 616 R HA -0.179 4.134 4.340 -0.046 0.000 0.234 616 R C 2.268 178.620 176.300 0.086 0.000 1.134 616 R CA 1.888 58.027 56.100 0.064 0.000 0.952 616 R CB -0.304 30.053 30.300 0.094 0.000 0.850 616 R HN 0.520 nan 8.270 nan 0.000 0.433 617 N N 0.949 119.604 118.700 -0.074 0.000 2.104 617 N HA -0.199 4.513 4.740 -0.046 0.000 0.190 617 N C 1.706 177.215 175.510 -0.002 0.000 1.024 617 N CA 1.070 54.090 53.050 -0.050 0.000 0.853 617 N CB -0.349 38.058 38.487 -0.134 0.000 1.008 617 N HN 0.176 nan 8.380 nan 0.000 0.424 618 L N 0.328 121.525 121.223 -0.043 0.000 2.046 618 L HA -0.134 4.178 4.340 -0.046 0.000 0.208 618 L C 2.171 179.109 176.870 0.112 0.000 1.077 618 L CA 1.461 56.303 54.840 0.004 0.000 0.747 618 L CB -1.058 40.952 42.059 -0.081 0.000 0.896 618 L HN 0.173 nan 8.230 nan 0.000 0.432 619 Y N 0.410 120.751 120.300 0.068 0.000 2.207 619 Y HA -0.261 4.261 4.550 -0.046 0.000 0.287 619 Y C 2.392 178.418 175.900 0.209 0.000 1.156 619 Y CA 2.215 60.442 58.100 0.211 0.000 1.182 619 Y CB -0.069 38.562 38.460 0.285 0.000 0.979 619 Y HN 0.381 nan 8.280 nan 0.000 0.521 620 E N -0.148 120.152 120.200 0.165 0.000 2.216 620 E HA -0.163 4.159 4.350 -0.046 0.000 0.192 620 E C 2.116 178.698 176.600 -0.030 0.000 0.988 620 E CA 0.662 57.096 56.400 0.057 0.000 0.834 620 E CB -0.064 29.711 29.700 0.125 0.000 0.772 620 E HN 0.401 nan 8.360 nan 0.000 0.479 621 K N 0.852 121.248 120.400 -0.008 0.000 2.097 621 K HA -0.132 4.160 4.320 -0.046 0.000 0.206 621 K C 1.941 178.493 176.600 -0.080 0.000 1.049 621 K CA 0.973 57.252 56.287 -0.014 0.000 0.933 621 K CB 0.118 32.637 32.500 0.031 0.000 0.717 621 K HN -0.029 nan 8.250 nan 0.000 0.442 622 V N 1.805 121.630 119.914 -0.148 0.000 2.244 622 V HA -0.236 3.856 4.120 -0.046 0.000 0.244 622 V C 2.476 178.209 176.094 -0.603 0.000 1.042 622 V CA 2.069 64.151 62.300 -0.363 0.000 1.006 622 V CB -0.555 31.010 31.823 -0.430 0.000 0.641 622 V HN 0.439 nan 8.190 nan 0.000 0.446 623 K N 0.010 120.018 120.400 -0.654 0.000 2.077 623 K HA -0.308 3.984 4.320 -0.046 0.000 0.213 623 K C 2.423 178.889 176.600 -0.223 0.000 1.051 623 K CA 2.292 58.327 56.287 -0.419 0.000 0.929 623 K CB -0.438 31.976 32.500 -0.144 0.000 0.715 623 K HN 0.402 nan 8.250 nan 0.000 0.451 624 S N 0.025 115.638 115.700 -0.145 0.000 2.368 624 S HA -0.169 4.273 4.470 -0.046 0.000 0.225 624 S C 1.947 176.523 174.600 -0.040 0.000 1.030 624 S CA 1.402 59.567 58.200 -0.059 0.000 0.999 624 S CB -0.124 63.061 63.200 -0.026 0.000 0.844 624 S HN 0.435 nan 8.310 nan 0.000 0.459 625 Q N 0.220 119.975 119.800 -0.074 0.000 2.016 625 Q HA 0.005 4.317 4.340 -0.046 0.000 0.200 625 Q C 2.337 178.352 176.000 0.026 0.000 0.978 625 Q CA 1.550 57.359 55.803 0.009 0.000 0.833 625 Q CB -0.298 28.425 28.738 -0.025 0.000 0.895 625 Q HN 0.509 nan 8.270 nan 0.000 0.427 626 L N 0.042 121.128 121.223 -0.228 0.000 2.083 626 L HA -0.134 4.179 4.340 -0.046 0.000 0.209 626 L C 1.081 177.958 176.870 0.012 0.000 1.083 626 L CA 0.612 55.305 54.840 -0.245 0.000 0.752 626 L CB -0.447 41.307 42.059 -0.508 0.000 0.899 626 L HN 0.249 nan 8.230 nan 0.000 0.433 627 R N 0.082 120.578 120.500 -0.007 0.000 3.726 627 R HA -0.293 4.019 4.340 -0.046 0.000 0.510 627 R C 1.054 177.410 176.300 0.094 0.000 0.241 627 R CA 1.728 57.862 56.100 0.055 0.000 1.592 627 R CB -1.097 29.257 30.300 0.090 0.000 0.955 627 R HN 0.500 nan 8.270 nan 0.000 0.585 628 N N 1.320 120.095 118.700 0.126 0.000 2.421 628 N HA -0.014 4.698 4.740 -0.046 0.000 0.201 628 N C 0.129 175.812 175.510 0.288 0.000 1.198 628 N CA 0.876 54.032 53.050 0.177 0.000 0.838 628 N CB -0.461 38.090 38.487 0.105 0.000 1.011 628 N HN 0.408 nan 8.380 nan 0.000 0.463 629 N N -0.757 118.120 118.700 0.296 0.000 2.412 629 N HA 0.147 4.859 4.740 -0.046 0.000 0.184 629 N C -0.082 175.640 175.510 0.354 0.000 1.101 629 N CA 0.015 53.325 53.050 0.432 0.000 0.881 629 N CB 0.296 39.111 38.487 0.547 0.000 0.969 629 N HN 0.351 nan 8.380 nan 0.000 0.459 630 A N 0.827 123.705 122.820 0.096 0.000 2.593 630 A HA 0.467 4.760 4.320 -0.046 0.000 0.290 630 A C -1.317 176.091 177.584 -0.293 0.000 1.126 630 A CA -0.758 51.073 52.037 -0.343 0.000 0.695 630 A CB 1.409 20.083 19.000 -0.543 0.000 1.290 630 A HN 0.108 nan 8.150 nan 0.000 0.414 631 K N 1.123 121.235 120.400 -0.480 0.000 2.244 631 K HA 0.475 4.767 4.320 -0.046 0.000 0.260 631 K C -0.931 175.590 176.600 -0.131 0.000 0.951 631 K CA -0.265 55.901 56.287 -0.202 0.000 0.826 631 K CB 1.446 33.824 32.500 -0.203 0.000 1.108 631 K HN 0.632 nan 8.250 nan 0.000 0.433 632 E N 3.159 123.316 120.200 -0.073 0.000 2.161 632 E HA -0.010 4.312 4.350 -0.046 0.000 0.263 632 E C 0.713 177.216 176.600 -0.161 0.000 1.185 632 E CA -0.168 56.114 56.400 -0.196 0.000 0.938 632 E CB 0.215 29.841 29.700 -0.123 0.000 1.023 632 E HN 0.571 nan 8.360 nan 0.000 0.433 633 I N 0.361 120.820 120.570 -0.184 0.000 3.861 633 I HA 0.380 4.522 4.170 -0.046 0.000 0.329 633 I C 0.698 176.761 176.117 -0.091 0.000 1.321 633 I CA 0.297 61.532 61.300 -0.108 0.000 1.126 633 I CB -1.027 36.923 38.000 -0.082 0.000 1.018 633 I HN 0.649 nan 8.210 nan 0.000 0.407 634 G N 1.005 109.731 108.800 -0.123 0.000 2.787 634 G HA2 -0.169 3.763 3.960 -0.046 0.000 0.685 634 G HA3 -0.169 3.763 3.960 -0.046 0.000 0.685 634 G C 0.120 174.998 174.900 -0.036 0.000 1.437 634 G CA -0.052 44.996 45.100 -0.087 0.000 0.872 634 G HN 1.095 nan 8.290 nan 0.000 0.566 635 N N -0.716 117.996 118.700 0.020 0.000 2.782 635 N HA -0.121 4.591 4.740 -0.046 0.000 0.251 635 N C 1.638 177.194 175.510 0.076 0.000 1.101 635 N CA 3.081 56.164 53.050 0.055 0.000 0.764 635 N CB -1.180 37.332 38.487 0.041 0.000 1.122 635 N HN 2.737 nan 8.380 nan 0.000 0.561 636 G N -1.669 107.178 108.800 0.077 0.000 2.143 636 G HA2 -0.298 3.634 3.960 -0.046 0.000 0.249 636 G HA3 -0.298 3.634 3.960 -0.046 0.000 0.249 636 G C 0.224 175.247 174.900 0.205 0.000 0.981 636 G CA 0.436 45.649 45.100 0.189 0.000 0.665 636 G HN 0.557 nan 8.290 nan 0.000 0.528 637 C N 0.061 119.349 119.300 -0.019 0.000 2.411 637 C HA 0.831 5.263 4.460 -0.046 0.000 0.330 637 C C -0.101 174.663 174.990 -0.377 0.000 1.224 637 C CA -0.845 58.150 59.018 -0.038 0.000 1.770 637 C CB 0.475 28.242 27.740 0.046 0.000 2.297 637 C HN 0.311 nan 8.230 nan 0.000 0.507 638 F N 1.526 121.451 119.950 -0.041 0.000 2.482 638 F HA 0.464 4.963 4.527 -0.047 0.000 0.331 638 F C 0.255 175.853 175.800 -0.337 0.000 1.115 638 F CA -0.544 57.311 58.000 -0.242 0.000 0.955 638 F CB 1.026 39.783 39.000 -0.405 0.000 1.136 638 F HN 0.522 nan 8.300 nan 0.000 0.452 639 E N 3.686 123.759 120.200 -0.211 0.000 2.113 639 E HA 0.361 4.684 4.350 -0.046 0.000 0.273 639 E C -1.198 175.173 176.600 -0.381 0.000 0.924 639 E CA -0.657 55.612 56.400 -0.218 0.000 0.764 639 E CB 0.747 30.355 29.700 -0.153 0.000 1.104 639 E HN 0.419 nan 8.360 nan 0.000 0.406 640 F N 3.022 122.843 119.950 -0.216 0.000 2.518 640 F HA 0.034 4.533 4.527 -0.046 0.000 0.359 640 F C 0.933 176.567 175.800 -0.277 0.000 1.118 640 F CA 0.268 58.078 58.000 -0.317 0.000 1.287 640 F CB 0.376 39.122 39.000 -0.422 0.000 1.132 640 F HN 0.654 nan 8.300 nan 0.000 0.587 641 Y N 0.289 120.644 120.300 0.091 0.000 2.365 641 Y HA -0.088 4.434 4.550 -0.046 0.000 0.293 641 Y C 1.759 177.746 175.900 0.145 0.000 1.119 641 Y CA 0.537 58.702 58.100 0.107 0.000 1.203 641 Y CB -0.124 38.407 38.460 0.118 0.000 1.026 641 Y HN 0.570 nan 8.280 nan 0.000 0.549 642 H N -0.645 118.644 119.070 0.364 0.000 2.683 642 H HA 0.437 4.965 4.556 -0.046 0.000 0.276 642 H C -0.731 174.690 175.328 0.156 0.000 1.564 642 H CA -0.894 55.298 56.048 0.240 0.000 1.590 642 H CB 0.679 30.587 29.762 0.243 0.000 1.692 642 H HN -0.226 nan 8.280 nan 0.000 0.871 643 K N 0.236 120.858 120.400 0.369 0.000 2.265 643 K HA 0.289 4.581 4.320 -0.046 0.000 0.267 643 K C -1.630 175.076 176.600 0.177 0.000 0.994 643 K CA -0.398 55.991 56.287 0.169 0.000 0.860 643 K CB 1.046 33.615 32.500 0.115 0.000 1.099 643 K HN 0.589 nan 8.250 nan 0.000 0.448 644 c N 5.842 124.382 118.600 -0.100 0.000 2.250 644 c HA 0.349 4.891 4.570 -0.046 0.000 0.319 644 c C -0.512 173.466 174.090 -0.185 0.000 1.124 644 c CA -0.885 55.288 56.329 -0.261 0.000 1.527 644 c CB -1.528 40.402 42.510 -0.966 0.000 2.001 644 c HN 0.981 nan 8.230 nan 0.000 0.435 645 D N 2.557 122.889 120.400 -0.113 0.000 2.393 645 D HA 0.114 4.726 4.640 -0.046 0.000 0.246 645 D C 0.898 177.118 176.300 -0.133 0.000 1.275 645 D CA -0.153 53.789 54.000 -0.097 0.000 0.979 645 D CB 0.668 41.426 40.800 -0.071 0.000 1.101 645 D HN 0.340 nan 8.370 nan 0.000 0.505 646 D N -0.576 119.753 120.400 -0.118 0.000 2.123 646 D HA -0.170 4.442 4.640 -0.046 0.000 0.196 646 D C 1.723 177.931 176.300 -0.154 0.000 0.992 646 D CA 1.335 55.241 54.000 -0.157 0.000 0.833 646 D CB -0.164 40.572 40.800 -0.108 0.000 0.954 646 D HN 0.614 nan 8.370 nan 0.000 0.455 647 E N -0.186 119.945 120.200 -0.115 0.000 2.110 647 E HA -0.162 4.160 4.350 -0.046 0.000 0.193 647 E C 2.287 178.823 176.600 -0.106 0.000 0.988 647 E CA 0.907 57.246 56.400 -0.103 0.000 0.804 647 E CB -0.193 29.453 29.700 -0.089 0.000 0.745 647 E HN 0.349 nan 8.360 nan 0.000 0.458 648 c N 0.879 119.412 118.600 -0.113 0.000 2.466 648 c HA -0.052 4.490 4.570 -0.046 0.000 0.278 648 c C 2.576 176.618 174.090 -0.079 0.000 1.288 648 c CA 0.252 56.534 56.329 -0.079 0.000 1.722 648 c CB -0.561 41.904 42.510 -0.075 0.000 2.017 648 c HN 0.334 nan 8.230 nan 0.000 0.488 649 M N 0.817 120.310 119.600 -0.177 0.000 2.080 649 M HA -0.127 4.325 4.480 -0.046 0.000 0.260 649 M C 2.051 178.227 176.300 -0.206 0.000 1.068 649 M CA 1.922 57.092 55.300 -0.218 0.000 1.109 649 M CB -1.678 30.692 32.600 -0.383 0.000 1.342 649 M HN 0.442 nan 8.290 nan 0.000 0.405 650 E N 0.923 121.007 120.200 -0.193 0.000 2.171 650 E HA -0.146 4.176 4.350 -0.046 0.000 0.197 650 E C 2.056 178.594 176.600 -0.104 0.000 0.997 650 E CA 1.905 58.214 56.400 -0.152 0.000 0.810 650 E CB -0.202 29.428 29.700 -0.117 0.000 0.738 650 E HN 0.570 nan 8.360 nan 0.000 0.467 651 S N -1.244 114.418 115.700 -0.062 0.000 2.387 651 S HA -0.084 4.358 4.470 -0.046 0.000 0.226 651 S C 2.123 176.736 174.600 0.022 0.000 1.026 651 S CA 1.082 59.279 58.200 -0.005 0.000 0.972 651 S CB -0.506 62.708 63.200 0.024 0.000 0.814 651 S HN 0.107 nan 8.310 nan 0.000 0.477 652 V N 2.398 122.314 119.914 0.004 0.000 2.343 652 V HA -0.147 3.945 4.120 -0.046 0.000 0.247 652 V C 2.655 178.654 176.094 -0.159 0.000 1.051 652 V CA 2.121 64.386 62.300 -0.060 0.000 1.036 652 V CB -0.740 31.015 31.823 -0.115 0.000 0.654 652 V HN 0.519 nan 8.190 nan 0.000 0.451 653 K N 0.128 120.356 120.400 -0.286 0.000 2.057 653 K HA -0.127 4.165 4.320 -0.046 0.000 0.206 653 K C 2.045 178.589 176.600 -0.093 0.000 1.050 653 K CA 1.474 57.524 56.287 -0.395 0.000 0.935 653 K CB -0.333 31.879 32.500 -0.480 0.000 0.715 653 K HN 0.333 nan 8.250 nan 0.000 0.439 654 N N 0.190 118.855 118.700 -0.058 0.000 2.272 654 N HA -0.101 4.611 4.740 -0.046 0.000 0.185 654 N C 0.890 176.415 175.510 0.024 0.000 1.014 654 N CA 1.490 54.538 53.050 -0.003 0.000 0.870 654 N CB -0.128 38.353 38.487 -0.010 0.000 0.975 654 N HN 0.442 nan 8.380 nan 0.000 0.433 655 G N -1.490 107.324 108.800 0.024 0.000 2.171 655 G HA2 -0.232 3.700 3.960 -0.046 0.000 0.238 655 G HA3 -0.232 3.700 3.960 -0.046 0.000 0.238 655 G C 0.561 175.492 174.900 0.053 0.000 1.039 655 G CA 0.668 45.795 45.100 0.045 0.000 0.759 655 G HN 0.362 nan 8.290 nan 0.000 0.501 656 T N -0.915 113.673 114.554 0.058 0.000 3.084 656 T HA 0.208 4.530 4.350 -0.046 0.000 0.270 656 T C 1.519 176.258 174.700 0.065 0.000 1.008 656 T CA 0.630 62.756 62.100 0.042 0.000 0.900 656 T CB 0.080 68.953 68.868 0.009 0.000 1.084 656 T HN 0.460 nan 8.240 nan 0.000 0.538 657 Y N 3.153 123.442 120.300 -0.018 0.000 2.029 657 Y HA -0.264 4.258 4.550 -0.046 0.000 0.269 657 Y C 0.633 176.530 175.900 -0.006 0.000 1.201 657 Y CA 2.004 60.100 58.100 -0.005 0.000 1.115 657 Y CB -0.220 38.261 38.460 0.035 0.000 0.945 657 Y HN 0.209 nan 8.280 nan 0.000 0.497 658 D N -0.643 119.682 120.400 -0.125 0.000 3.620 658 D HA -0.276 4.337 4.640 -0.046 0.000 0.237 658 D C -1.287 174.814 176.300 -0.331 0.000 1.111 658 D CA 1.478 55.366 54.000 -0.187 0.000 1.070 658 D CB -1.562 39.145 40.800 -0.156 0.000 0.891 658 D HN 0.632 nan 8.370 nan 0.000 0.412 659 Y N -0.589 119.478 120.300 -0.387 0.000 2.380 659 Y HA 0.182 4.704 4.550 -0.046 0.000 0.320 659 Y C -2.066 173.818 175.900 -0.027 0.000 1.272 659 Y CA -1.617 56.322 58.100 -0.269 0.000 1.165 659 Y CB 1.400 39.592 38.460 -0.446 0.000 1.319 659 Y HN 0.010 nan 8.280 nan 0.000 0.443 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 660 P CB 0.000 31.632 31.700 -0.113 0.000 0.726