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 1rvx_1_H DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAINGITN DATA SEQUENCE KVNSVIEKMN IQFTAVGKEF NKLEKRMENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVKSQLKNNA KEIGNGCFEF YHKCDNECME DATA SEQUENCE SVRNGTYDYP 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 3.960 3.960 -0.000 0.000 0.244 501 G C 0.000 174.894 174.900 -0.010 0.000 0.946 501 G CA 0.000 45.102 45.100 0.004 0.000 0.502 502 L N 0.535 121.746 121.223 -0.020 0.000 2.129 502 L HA 0.155 4.495 4.340 -0.000 0.000 0.212 502 L C 1.892 178.512 176.870 -0.417 0.000 1.087 502 L CA 1.823 56.529 54.840 -0.223 0.000 0.757 502 L CB -0.520 41.369 42.059 -0.283 0.000 0.896 502 L HN 0.568 nan 8.230 nan 0.000 0.434 503 F N -1.276 118.668 119.950 -0.009 0.000 2.639 503 F HA 0.374 4.901 4.527 -0.000 0.000 0.302 503 F C 1.816 177.635 175.800 0.031 0.000 1.097 503 F CA 0.303 58.307 58.000 0.007 0.000 1.294 503 F CB -0.348 38.649 39.000 -0.006 0.000 1.027 503 F HN 0.086 nan 8.300 nan 0.000 0.550 504 G N 0.515 109.383 108.800 0.113 0.000 2.205 504 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.269 504 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.269 504 G C 1.299 176.208 174.900 0.016 0.000 0.977 504 G CA 0.712 45.874 45.100 0.103 0.000 0.652 504 G HN 0.570 nan 8.290 nan 0.000 0.539 505 A N 0.122 122.873 122.820 -0.116 0.000 1.865 505 A HA 0.588 4.908 4.320 -0.000 0.000 0.216 505 A C 1.314 178.577 177.584 -0.536 0.000 1.315 505 A CA 0.828 52.491 52.037 -0.624 0.000 0.605 505 A CB -0.210 18.535 19.000 -0.425 0.000 0.984 505 A HN 0.778 nan 8.150 nan 0.000 0.470 506 I N 0.217 120.598 120.570 -0.315 0.000 2.742 506 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 506 I C 1.305 177.307 176.117 -0.192 0.000 1.186 506 I CA 0.846 61.998 61.300 -0.248 0.000 1.417 506 I CB 0.322 38.227 38.000 -0.159 0.000 1.377 506 I HN 0.711 nan 8.210 nan 0.000 0.556 507 A N 4.248 126.952 122.820 -0.193 0.000 2.847 507 A HA -0.173 4.147 4.320 -0.000 0.000 0.263 507 A C 0.935 178.443 177.584 -0.126 0.000 1.391 507 A CA 1.099 53.057 52.037 -0.132 0.000 0.866 507 A CB -2.142 16.805 19.000 -0.089 0.000 1.057 507 A HN 0.994 nan 8.150 nan 0.000 0.673 508 G N -1.088 107.593 108.800 -0.197 0.000 3.306 508 G HA2 0.500 4.460 3.960 -0.000 0.000 0.202 508 G HA3 0.500 4.460 3.960 -0.000 0.000 0.202 508 G C 0.668 175.486 174.900 -0.136 0.000 1.673 508 G CA 0.192 45.206 45.100 -0.145 0.000 0.776 508 G HN 1.133 nan 8.290 nan 0.000 0.740 509 F N 0.058 119.934 119.950 -0.124 0.000 2.722 509 F HA 0.455 4.982 4.527 -0.000 0.000 0.298 509 F C 0.583 176.282 175.800 -0.168 0.000 1.175 509 F CA -0.066 57.844 58.000 -0.149 0.000 1.462 509 F CB -0.202 38.680 39.000 -0.196 0.000 1.111 509 F HN -0.125 nan 8.300 nan 0.000 0.592 510 I N 1.200 121.456 120.570 -0.524 0.000 2.750 510 I HA 0.141 4.311 4.170 -0.000 0.000 0.279 510 I C 0.734 176.688 176.117 -0.271 0.000 1.206 510 I CA -0.334 60.724 61.300 -0.404 0.000 1.101 510 I CB 0.644 38.280 38.000 -0.607 0.000 1.431 510 I HN 0.092 nan 8.210 nan 0.000 0.551 511 E N 2.872 122.987 120.200 -0.142 0.000 2.136 511 E HA -0.204 4.146 4.350 -0.000 0.000 0.208 511 E C 1.176 177.720 176.600 -0.092 0.000 1.035 511 E CA 1.521 57.867 56.400 -0.091 0.000 0.838 511 E CB 0.129 29.810 29.700 -0.032 0.000 0.748 511 E HN 0.756 nan 8.360 nan 0.000 0.459 512 G N -1.198 107.548 108.800 -0.090 0.000 2.866 512 G HA2 0.563 4.523 3.960 -0.000 0.000 0.289 512 G HA3 0.563 4.523 3.960 -0.000 0.000 0.289 512 G C -0.762 174.045 174.900 -0.155 0.000 1.396 512 G CA -0.317 44.734 45.100 -0.081 0.000 0.848 512 G HN 0.226 nan 8.290 nan 0.000 0.515 513 G N -1.750 106.987 108.800 -0.105 0.000 2.491 513 G HA2 0.518 4.478 3.960 -0.000 0.000 0.327 513 G HA3 0.518 4.478 3.960 -0.000 0.000 0.327 513 G C -1.240 173.695 174.900 0.059 0.000 1.189 513 G CA -0.617 44.388 45.100 -0.159 0.000 0.956 513 G HN 0.377 nan 8.290 nan 0.000 0.491 514 W N 1.584 122.899 121.300 0.025 0.000 2.282 514 W HA 0.324 4.984 4.660 -0.000 0.000 0.322 514 W C 1.295 177.739 176.519 -0.126 0.000 1.011 514 W CA -1.061 56.280 57.345 -0.007 0.000 1.392 514 W CB 0.347 29.850 29.460 0.073 0.000 1.215 514 W HN 0.707 nan 8.180 nan 0.000 0.394 515 T N -1.445 113.162 114.554 0.088 0.000 3.007 515 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 515 T C 1.874 176.496 174.700 -0.131 0.000 1.107 515 T CA 1.474 63.567 62.100 -0.012 0.000 1.118 515 T CB 0.040 68.906 68.868 -0.003 0.000 0.889 515 T HN 0.394 nan 8.240 nan 0.000 0.506 516 G N 0.700 109.314 108.800 -0.310 0.000 2.511 516 G HA2 0.129 4.089 3.960 -0.000 0.000 0.217 516 G HA3 0.129 4.089 3.960 -0.000 0.000 0.217 516 G C 0.654 175.109 174.900 -0.743 0.000 1.133 516 G CA -0.153 44.565 45.100 -0.638 0.000 0.792 516 G HN 0.587 nan 8.290 nan 0.000 0.539 517 M N 2.293 121.556 119.600 -0.562 0.000 2.151 517 M HA 0.399 4.879 4.480 -0.000 0.000 0.349 517 M C 0.541 176.800 176.300 -0.068 0.000 1.284 517 M CA -0.313 54.871 55.300 -0.192 0.000 1.173 517 M CB 0.396 33.118 32.600 0.204 0.000 1.469 517 M HN 0.225 nan 8.290 nan 0.000 0.439 518 I N 0.337 120.863 120.570 -0.074 0.000 3.877 518 I HA 0.292 4.462 4.170 -0.000 0.000 0.332 518 I C -0.044 176.038 176.117 -0.058 0.000 1.525 518 I CA -0.358 60.905 61.300 -0.061 0.000 1.146 518 I CB 0.027 37.987 38.000 -0.066 0.000 1.137 518 I HN 0.467 nan 8.210 nan 0.000 0.424 519 D N 1.850 122.229 120.400 -0.035 0.000 2.355 519 D HA 0.292 4.932 4.640 -0.000 0.000 0.206 519 D C 1.000 177.241 176.300 -0.099 0.000 1.010 519 D CA 0.914 54.888 54.000 -0.044 0.000 0.875 519 D CB 1.343 42.149 40.800 0.010 0.000 0.966 519 D HN 0.596 nan 8.370 nan 0.000 0.512 520 G N -1.201 107.531 108.800 -0.113 0.000 2.561 520 G HA2 0.145 4.105 3.960 -0.000 0.000 0.310 520 G HA3 0.145 4.105 3.960 -0.000 0.000 0.310 520 G C -0.637 174.135 174.900 -0.214 0.000 1.292 520 G CA -0.542 44.418 45.100 -0.234 0.000 0.811 520 G HN -0.068 nan 8.290 nan 0.000 0.482 521 W N -0.305 120.738 121.300 -0.428 0.000 2.576 521 W HA 0.308 4.968 4.660 -0.000 0.000 0.275 521 W C 0.086 176.241 176.519 -0.606 0.000 1.241 521 W CA 0.423 57.361 57.345 -0.677 0.000 1.328 521 W CB -0.309 28.455 29.460 -1.160 0.000 1.092 521 W HN 0.334 nan 8.180 nan 0.000 0.586 522 Y N -0.621 119.748 120.300 0.114 0.000 2.462 522 Y HA 0.714 5.264 4.550 -0.000 0.000 0.346 522 Y C 0.660 176.534 175.900 -0.045 0.000 0.976 522 Y CA -0.823 57.261 58.100 -0.027 0.000 1.044 522 Y CB 1.535 39.956 38.460 -0.064 0.000 1.230 522 Y HN -0.158 nan 8.280 nan 0.000 0.455 523 G N 0.620 109.458 108.800 0.064 0.000 2.664 523 G HA2 0.567 4.527 3.960 -0.000 0.000 0.303 523 G HA3 0.567 4.527 3.960 -0.000 0.000 0.303 523 G C -2.365 172.522 174.900 -0.021 0.000 1.243 523 G CA -0.890 44.212 45.100 0.003 0.000 0.826 523 G HN 0.410 nan 8.290 nan 0.000 0.498 524 Y N -0.894 119.700 120.300 0.489 0.000 2.536 524 Y HA 0.620 5.170 4.550 -0.000 0.000 0.347 524 Y C 0.948 177.037 175.900 0.315 0.000 1.000 524 Y CA -0.914 57.474 58.100 0.479 0.000 1.051 524 Y CB 2.063 40.686 38.460 0.272 0.000 1.259 524 Y HN 0.664 nan 8.280 nan 0.000 0.468 525 H N 1.311 120.490 119.070 0.180 0.000 2.279 525 H HA 0.061 4.617 4.556 -0.000 0.000 0.327 525 H C -0.068 175.249 175.328 -0.018 0.000 1.122 525 H CA 2.168 57.962 56.048 -0.425 0.000 1.618 525 H CB 0.095 29.380 29.762 -0.795 0.000 1.495 525 H HN 0.849 nan 8.280 nan 0.000 0.592 526 H N 0.750 119.943 119.070 0.205 0.000 4.495 526 H HA -0.163 4.393 4.556 -0.000 0.000 0.273 526 H C -1.511 173.867 175.328 0.083 0.000 0.601 526 H CA 0.885 56.999 56.048 0.110 0.000 0.743 526 H CB -1.524 28.279 29.762 0.070 0.000 1.073 526 H HN 0.705 nan 8.280 nan 0.000 0.311 527 Q N 3.482 123.030 119.800 -0.420 0.000 2.878 527 Q HA 0.431 4.771 4.340 -0.000 0.000 0.232 527 Q C -1.231 174.586 176.000 -0.304 0.000 0.893 527 Q CA -0.762 54.778 55.803 -0.439 0.000 0.742 527 Q CB 1.154 29.730 28.738 -0.270 0.000 1.354 527 Q HN 0.588 nan 8.270 nan 0.000 0.466 528 N N 1.181 119.680 118.700 -0.335 0.000 2.476 528 N HA 0.131 4.871 4.740 -0.000 0.000 0.276 528 N C 0.357 175.804 175.510 -0.105 0.000 1.204 528 N CA -0.522 52.436 53.050 -0.153 0.000 0.974 528 N CB 1.185 39.626 38.487 -0.077 0.000 1.204 528 N HN 0.507 nan 8.380 nan 0.000 0.543 529 E N -0.322 119.842 120.200 -0.060 0.000 2.463 529 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 529 E C 0.570 177.152 176.600 -0.030 0.000 1.045 529 E CA 0.677 57.054 56.400 -0.038 0.000 0.872 529 E CB 0.018 29.706 29.700 -0.020 0.000 0.797 529 E HN 0.601 nan 8.360 nan 0.000 0.538 530 Q N -0.109 119.674 119.800 -0.029 0.000 2.408 530 Q HA 0.155 4.495 4.340 -0.000 0.000 0.205 530 Q C 0.544 176.534 176.000 -0.016 0.000 0.919 530 Q CA 0.309 56.106 55.803 -0.010 0.000 0.932 530 Q CB 1.090 29.834 28.738 0.010 0.000 1.058 530 Q HN 0.218 nan 8.270 nan 0.000 0.517 531 G N -0.233 108.536 108.800 -0.052 0.000 2.362 531 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.656 531 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.656 531 G C -0.714 174.090 174.900 -0.160 0.000 1.376 531 G CA -0.691 44.369 45.100 -0.067 0.000 0.971 531 G HN 0.043 nan 8.290 nan 0.000 0.636 532 S N -1.088 114.520 115.700 -0.154 0.000 2.495 532 S HA 0.991 5.461 4.470 -0.000 0.000 0.273 532 S C 0.860 175.391 174.600 -0.115 0.000 1.156 532 S CA 0.828 58.881 58.200 -0.245 0.000 1.032 532 S CB 1.053 64.196 63.200 -0.096 0.000 1.160 532 S HN 2.522 nan 8.310 nan 0.000 0.489 533 G N -0.896 107.798 108.800 -0.177 0.000 2.369 533 G HA2 0.315 4.275 3.960 -0.000 0.000 0.307 533 G HA3 0.315 4.275 3.960 -0.000 0.000 0.307 533 G C -2.406 172.269 174.900 -0.375 0.000 1.327 533 G CA -0.950 44.086 45.100 -0.108 0.000 0.963 533 G HN 0.434 nan 8.290 nan 0.000 0.590 534 Y N -0.479 119.740 120.300 -0.135 0.000 2.536 534 Y HA 0.796 5.346 4.550 -0.000 0.000 0.347 534 Y C 0.484 176.391 175.900 0.013 0.000 1.000 534 Y CA -0.059 57.962 58.100 -0.132 0.000 1.051 534 Y CB 2.745 41.096 38.460 -0.180 0.000 1.259 534 Y HN 1.359 nan 8.280 nan 0.000 0.468 535 A N 1.410 124.390 122.820 0.268 0.000 2.466 535 A HA 0.768 5.088 4.320 -0.000 0.000 0.284 535 A C -1.226 176.555 177.584 0.328 0.000 1.049 535 A CA -0.453 51.723 52.037 0.231 0.000 0.760 535 A CB 0.255 19.343 19.000 0.146 0.000 1.274 535 A HN 0.918 nan 8.150 nan 0.000 0.412 536 A N 1.833 124.789 122.820 0.228 0.000 2.388 536 A HA 0.554 4.874 4.320 -0.000 0.000 0.257 536 A C -0.063 177.646 177.584 0.209 0.000 1.095 536 A CA -0.166 51.986 52.037 0.191 0.000 0.791 536 A CB 0.209 19.261 19.000 0.088 0.000 1.029 536 A HN 0.777 nan 8.150 nan 0.000 0.489 537 D N 1.685 122.201 120.400 0.194 0.000 2.374 537 D HA 0.141 4.781 4.640 -0.000 0.000 0.240 537 D C 1.068 177.464 176.300 0.161 0.000 1.229 537 D CA -0.039 54.110 54.000 0.248 0.000 0.895 537 D CB 0.675 41.589 40.800 0.189 0.000 1.046 537 D HN 0.407 nan 8.370 nan 0.000 0.498 538 Q N 2.990 122.866 119.800 0.127 0.000 2.181 538 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 538 Q C 1.456 177.511 176.000 0.090 0.000 0.980 538 Q CA 1.055 56.903 55.803 0.075 0.000 0.862 538 Q CB -0.130 28.640 28.738 0.052 0.000 0.905 538 Q HN 0.401 nan 8.270 nan 0.000 0.429 539 K N 0.744 121.213 120.400 0.114 0.000 1.978 539 K HA -0.088 4.232 4.320 -0.000 0.000 0.214 539 K C 2.222 178.904 176.600 0.137 0.000 1.049 539 K CA 1.995 58.348 56.287 0.110 0.000 0.939 539 K CB -0.481 32.085 32.500 0.111 0.000 0.721 539 K HN 0.041 nan 8.250 nan 0.000 0.441 540 S N -0.272 115.532 115.700 0.173 0.000 2.353 540 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 540 S C 2.025 176.858 174.600 0.388 0.000 1.035 540 S CA 1.895 60.240 58.200 0.242 0.000 1.025 540 S CB -0.763 62.591 63.200 0.257 0.000 0.902 540 S HN 0.498 nan 8.310 nan 0.000 0.440 541 T N 1.710 116.455 114.554 0.317 0.000 2.684 541 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 541 T C 1.993 176.756 174.700 0.105 0.000 1.036 541 T CA 1.696 63.874 62.100 0.130 0.000 1.148 541 T CB -0.414 68.398 68.868 -0.093 0.000 0.863 541 T HN 0.257 nan 8.240 nan 0.000 0.436 542 Q N 1.358 121.203 119.800 0.076 0.000 2.124 542 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 542 Q C 2.090 178.167 176.000 0.128 0.000 0.977 542 Q CA 1.391 57.228 55.803 0.056 0.000 0.850 542 Q CB -0.438 28.324 28.738 0.040 0.000 0.901 542 Q HN 0.413 nan 8.270 nan 0.000 0.429 543 N N -0.405 118.401 118.700 0.176 0.000 2.270 543 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 543 N C 1.402 177.108 175.510 0.327 0.000 1.016 543 N CA 1.177 54.351 53.050 0.206 0.000 0.870 543 N CB -0.240 38.355 38.487 0.181 0.000 0.979 543 N HN 0.364 nan 8.380 nan 0.000 0.431 544 A N 1.375 124.451 122.820 0.425 0.000 1.930 544 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 544 A C 2.292 180.285 177.584 0.682 0.000 1.175 544 A CA 0.716 53.144 52.037 0.652 0.000 0.627 544 A CB -0.521 18.951 19.000 0.786 0.000 0.815 544 A HN 0.164 nan 8.150 nan 0.000 0.443 545 I N 0.255 121.110 120.570 0.475 0.000 2.226 545 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 545 I C 2.073 178.323 176.117 0.221 0.000 1.100 545 I CA 1.163 62.641 61.300 0.297 0.000 1.374 545 I CB -0.500 37.498 38.000 -0.003 0.000 1.057 545 I HN 0.341 nan 8.210 nan 0.000 0.413 546 N N 1.269 120.075 118.700 0.177 0.000 2.084 546 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 546 N C 1.935 177.509 175.510 0.108 0.000 1.030 546 N CA 1.714 54.835 53.050 0.118 0.000 0.849 546 N CB -0.889 37.657 38.487 0.099 0.000 1.012 546 N HN 0.408 nan 8.380 nan 0.000 0.423 547 G N 1.845 110.728 108.800 0.139 0.000 2.459 547 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 547 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 547 G C 1.629 176.506 174.900 -0.038 0.000 1.183 547 G CA 0.492 45.600 45.100 0.013 0.000 0.776 547 G HN 0.267 nan 8.290 nan 0.000 0.552 548 I N 0.780 121.392 120.570 0.070 0.000 2.394 548 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 548 I C 2.857 179.020 176.117 0.077 0.000 1.136 548 I CA 1.221 62.558 61.300 0.062 0.000 1.425 548 I CB -0.444 37.680 38.000 0.206 0.000 1.079 548 I HN 0.101 nan 8.210 nan 0.000 0.425 549 T N 0.353 114.969 114.554 0.105 0.000 2.821 549 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 549 T C 1.710 176.430 174.700 0.034 0.000 1.046 549 T CA 1.688 63.832 62.100 0.073 0.000 1.139 549 T CB -0.354 68.556 68.868 0.070 0.000 0.871 549 T HN 0.315 nan 8.240 nan 0.000 0.454 550 N N 1.029 119.741 118.700 0.020 0.000 2.142 550 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 550 N C 1.776 177.276 175.510 -0.017 0.000 1.023 550 N CA 1.144 54.194 53.050 -0.001 0.000 0.852 550 N CB -0.095 38.386 38.487 -0.009 0.000 0.998 550 N HN 0.331 nan 8.380 nan 0.000 0.424 551 K N 0.062 120.441 120.400 -0.036 0.000 2.009 551 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 551 K C 1.659 178.246 176.600 -0.022 0.000 1.049 551 K CA 1.536 57.793 56.287 -0.050 0.000 0.929 551 K CB -0.262 32.185 32.500 -0.088 0.000 0.714 551 K HN 0.033 nan 8.250 nan 0.000 0.440 552 V N 2.336 122.247 119.914 -0.005 0.000 2.343 552 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 552 V C 1.980 178.075 176.094 0.002 0.000 1.051 552 V CA 1.966 64.269 62.300 0.005 0.000 1.036 552 V CB -0.682 31.154 31.823 0.023 0.000 0.654 552 V HN 0.420 nan 8.190 nan 0.000 0.451 553 N N -0.006 118.696 118.700 0.003 0.000 2.309 553 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 553 N C 2.073 177.581 175.510 -0.003 0.000 1.018 553 N CA 1.458 54.508 53.050 0.000 0.000 0.876 553 N CB -0.198 38.291 38.487 0.003 0.000 0.972 553 N HN 0.407 nan 8.380 nan 0.000 0.434 554 S N 0.246 115.943 115.700 -0.005 0.000 2.357 554 S HA -0.018 4.452 4.470 -0.000 0.000 0.221 554 S C 2.242 176.842 174.600 -0.000 0.000 1.031 554 S CA 0.531 58.729 58.200 -0.004 0.000 0.982 554 S CB -0.162 63.032 63.200 -0.010 0.000 0.853 554 S HN 0.058 nan 8.310 nan 0.000 0.458 555 V N 2.327 122.240 119.914 -0.002 0.000 2.332 555 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 555 V C 2.052 178.145 176.094 -0.001 0.000 1.055 555 V CA 1.604 63.907 62.300 0.004 0.000 1.038 555 V CB -0.677 31.147 31.823 0.001 0.000 0.651 555 V HN 0.451 nan 8.190 nan 0.000 0.450 556 I N -0.341 120.224 120.570 -0.009 0.000 2.202 556 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 556 I C 2.541 178.641 176.117 -0.028 0.000 1.091 556 I CA 1.556 62.843 61.300 -0.022 0.000 1.368 556 I CB -0.434 37.554 38.000 -0.021 0.000 1.058 556 I HN 0.352 nan 8.210 nan 0.000 0.410 557 E N 0.852 121.042 120.200 -0.017 0.000 2.085 557 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 557 E C 2.055 178.648 176.600 -0.012 0.000 0.994 557 E CA 0.962 57.353 56.400 -0.015 0.000 0.801 557 E CB 0.051 29.748 29.700 -0.005 0.000 0.743 557 E HN 0.238 nan 8.360 nan 0.000 0.453 558 K N -0.060 120.341 120.400 0.002 0.000 2.209 558 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 558 K C 0.813 177.413 176.600 0.002 0.000 1.048 558 K CA 0.695 56.995 56.287 0.022 0.000 0.940 558 K CB 0.076 32.605 32.500 0.049 0.000 0.729 558 K HN 0.162 nan 8.250 nan 0.000 0.451 559 M N 2.592 122.166 119.600 -0.044 0.000 3.590 559 M HA 0.055 4.535 4.480 -0.000 0.000 0.214 559 M C -0.388 175.817 176.300 -0.159 0.000 1.306 559 M CA -0.607 54.612 55.300 -0.136 0.000 1.479 559 M CB -1.390 31.123 32.600 -0.144 0.000 1.083 559 M HN 0.173 nan 8.290 nan 0.000 0.617 560 N N 1.059 119.683 118.700 -0.126 0.000 2.265 560 N HA 0.074 4.814 4.740 -0.000 0.000 0.231 560 N C 0.286 175.665 175.510 -0.218 0.000 1.266 560 N CA -0.407 52.569 53.050 -0.124 0.000 0.862 560 N CB 0.720 39.173 38.487 -0.056 0.000 1.100 560 N HN 0.538 nan 8.380 nan 0.000 0.439 561 I N -3.194 117.211 120.570 -0.275 0.000 2.813 561 I HA -0.018 4.152 4.170 -0.000 0.000 0.287 561 I C 0.179 175.967 176.117 -0.548 0.000 1.196 561 I CA -0.547 60.501 61.300 -0.421 0.000 1.421 561 I CB 0.460 38.145 38.000 -0.526 0.000 1.365 561 I HN 0.592 nan 8.210 nan 0.000 0.591 562 Q N 4.653 124.183 119.800 -0.449 0.000 2.294 562 Q HA 0.441 4.781 4.340 -0.000 0.000 0.257 562 Q C -1.386 174.387 176.000 -0.378 0.000 0.955 562 Q CA -0.077 55.523 55.803 -0.340 0.000 0.936 562 Q CB 0.755 29.355 28.738 -0.228 0.000 1.188 562 Q HN 0.560 nan 8.270 nan 0.000 0.420 563 F N 0.599 120.510 119.950 -0.066 0.000 2.291 563 F HA 0.321 4.848 4.527 -0.000 0.000 0.305 563 F C 1.089 176.869 175.800 -0.034 0.000 1.171 563 F CA -0.676 57.297 58.000 -0.044 0.000 1.090 563 F CB 0.451 39.429 39.000 -0.037 0.000 1.436 563 F HN 0.301 nan 8.300 nan 0.000 0.509 564 T N 1.834 116.512 114.554 0.208 0.000 2.750 564 T HA 0.323 4.673 4.350 -0.000 0.000 0.277 564 T C -0.269 174.479 174.700 0.080 0.000 0.996 564 T CA 0.240 62.401 62.100 0.102 0.000 1.195 564 T CB -0.567 68.350 68.868 0.082 0.000 0.963 564 T HN 0.639 nan 8.240 nan 0.000 0.516 565 A N 3.817 126.670 122.820 0.054 0.000 2.385 565 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 565 A C -0.180 177.431 177.584 0.044 0.000 1.094 565 A CA -0.794 51.276 52.037 0.053 0.000 0.729 565 A CB 1.085 20.116 19.000 0.051 0.000 1.194 565 A HN 0.897 nan 8.150 nan 0.000 0.442 566 V N 0.048 119.988 119.914 0.044 0.000 3.141 566 V HA 1.016 5.136 4.120 -0.000 0.000 0.312 566 V C 0.565 176.683 176.094 0.040 0.000 1.157 566 V CA -0.257 62.064 62.300 0.035 0.000 1.041 566 V CB 1.145 32.980 31.823 0.020 0.000 1.071 566 V HN 1.376 nan 8.190 nan 0.000 0.441 567 G N 0.714 109.535 108.800 0.034 0.000 2.653 567 G HA2 0.564 4.524 3.960 -0.000 0.000 0.265 567 G HA3 0.564 4.524 3.960 -0.000 0.000 0.265 567 G C -0.609 174.290 174.900 -0.003 0.000 1.237 567 G CA -0.662 44.463 45.100 0.041 0.000 0.946 567 G HN 0.933 nan 8.290 nan 0.000 0.522 568 K N -0.310 120.072 120.400 -0.030 0.000 2.477 568 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 568 K C -0.832 175.539 176.600 -0.381 0.000 0.952 568 K CA -0.699 55.454 56.287 -0.223 0.000 0.826 568 K CB 2.803 35.123 32.500 -0.300 0.000 1.331 568 K HN 0.490 nan 8.250 nan 0.000 0.437 569 E N 1.174 121.076 120.200 -0.496 0.000 2.222 569 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 569 E C -1.101 175.045 176.600 -0.756 0.000 0.982 569 E CA -0.629 55.531 56.400 -0.401 0.000 0.842 569 E CB 1.115 30.705 29.700 -0.185 0.000 1.144 569 E HN 0.249 nan 8.360 nan 0.000 0.397 570 F N 1.208 121.163 119.950 0.009 0.000 2.569 570 F HA 0.178 4.705 4.527 -0.000 0.000 0.312 570 F C 0.314 176.118 175.800 0.006 0.000 1.109 570 F CA -1.203 56.802 58.000 0.007 0.000 0.919 570 F CB 1.257 40.261 39.000 0.007 0.000 1.211 570 F HN 0.383 nan 8.300 nan 0.000 0.446 571 N N 1.419 120.217 118.700 0.163 0.000 2.347 571 N HA 0.167 4.907 4.740 -0.000 0.000 0.253 571 N C 0.742 176.311 175.510 0.098 0.000 1.274 571 N CA -0.617 52.491 53.050 0.097 0.000 0.941 571 N CB 0.489 39.012 38.487 0.060 0.000 1.200 571 N HN 0.704 nan 8.380 nan 0.000 0.514 572 K N -0.448 119.989 120.400 0.062 0.000 2.281 572 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 572 K C 0.611 177.234 176.600 0.038 0.000 1.046 572 K CA 1.324 57.639 56.287 0.046 0.000 0.938 572 K CB -0.464 32.055 32.500 0.031 0.000 0.737 572 K HN 0.536 nan 8.250 nan 0.000 0.458 573 L N 1.309 122.558 121.223 0.042 0.000 2.791 573 L HA 0.184 4.524 4.340 -0.000 0.000 0.239 573 L C 0.069 176.960 176.870 0.034 0.000 1.203 573 L CA 0.022 54.880 54.840 0.030 0.000 1.002 573 L CB 0.171 42.246 42.059 0.026 0.000 1.295 573 L HN 0.184 nan 8.230 nan 0.000 0.504 574 E N -0.551 119.679 120.200 0.050 0.000 3.575 574 E HA 0.032 4.382 4.350 -0.000 0.000 0.201 574 E C 0.777 177.349 176.600 -0.048 0.000 0.999 574 E CA -0.153 56.272 56.400 0.041 0.000 1.315 574 E CB 0.851 30.648 29.700 0.162 0.000 1.146 574 E HN 0.000 nan 8.360 nan 0.000 0.453 575 K N 1.316 121.686 120.400 -0.049 0.000 2.097 575 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 575 K C 1.798 178.310 176.600 -0.146 0.000 1.050 575 K CA 1.366 57.600 56.287 -0.089 0.000 0.938 575 K CB 0.174 32.646 32.500 -0.047 0.000 0.718 575 K HN 0.059 nan 8.250 nan 0.000 0.442 576 R N -0.443 119.987 120.500 -0.115 0.000 2.081 576 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 576 R C 2.448 178.637 176.300 -0.186 0.000 1.131 576 R CA 1.857 57.885 56.100 -0.119 0.000 0.960 576 R CB -0.344 29.911 30.300 -0.075 0.000 0.856 576 R HN 0.299 nan 8.270 nan 0.000 0.436 577 M N 0.795 120.260 119.600 -0.226 0.000 2.132 577 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 577 M C 2.159 178.025 176.300 -0.723 0.000 1.065 577 M CA 1.710 56.817 55.300 -0.320 0.000 1.122 577 M CB -0.004 32.489 32.600 -0.178 0.000 1.365 577 M HN 0.105 nan 8.290 nan 0.000 0.411 578 E N 0.026 119.620 120.200 -1.010 0.000 2.110 578 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 578 E C 1.405 177.708 176.600 -0.495 0.000 0.988 578 E CA 1.287 56.951 56.400 -1.227 0.000 0.804 578 E CB 0.019 29.315 29.700 -0.674 0.000 0.745 578 E HN 0.569 nan 8.360 nan 0.000 0.458 579 N N 0.732 119.244 118.700 -0.313 0.000 2.270 579 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 579 N C 1.861 177.278 175.510 -0.154 0.000 1.016 579 N CA 0.391 53.335 53.050 -0.176 0.000 0.870 579 N CB -0.149 38.262 38.487 -0.126 0.000 0.979 579 N HN 0.260 nan 8.380 nan 0.000 0.431 580 L N 0.897 122.012 121.223 -0.180 0.000 2.005 580 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 580 L C 1.987 178.795 176.870 -0.104 0.000 1.072 580 L CA 1.367 56.131 54.840 -0.127 0.000 0.744 580 L CB -0.348 41.643 42.059 -0.113 0.000 0.895 580 L HN 0.114 nan 8.230 nan 0.000 0.433 581 N N 0.424 119.053 118.700 -0.119 0.000 2.149 581 N HA -0.286 4.454 4.740 -0.000 0.000 0.188 581 N C 1.633 177.143 175.510 -0.001 0.000 1.019 581 N CA 1.844 54.889 53.050 -0.008 0.000 0.857 581 N CB -0.167 38.377 38.487 0.096 0.000 0.997 581 N HN 0.274 nan 8.380 nan 0.000 0.426 582 N N 0.667 119.341 118.700 -0.043 0.000 2.188 582 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 582 N C 1.469 176.955 175.510 -0.040 0.000 1.018 582 N CA 1.121 54.159 53.050 -0.021 0.000 0.858 582 N CB -0.206 38.261 38.487 -0.035 0.000 0.989 582 N HN 0.331 nan 8.380 nan 0.000 0.426 583 K N -0.143 120.214 120.400 -0.072 0.000 2.097 583 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 583 K C 1.671 178.187 176.600 -0.139 0.000 1.049 583 K CA 0.994 57.225 56.287 -0.093 0.000 0.933 583 K CB -0.020 32.419 32.500 -0.101 0.000 0.717 583 K HN -0.005 nan 8.250 nan 0.000 0.442 584 V N 1.979 121.805 119.914 -0.146 0.000 2.270 584 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 584 V C 1.764 177.743 176.094 -0.192 0.000 1.043 584 V CA 2.128 64.275 62.300 -0.256 0.000 1.014 584 V CB -0.454 31.291 31.823 -0.130 0.000 0.645 584 V HN 0.402 nan 8.190 nan 0.000 0.447 585 D N -0.015 120.387 120.400 0.003 0.000 2.117 585 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 585 D C 1.897 178.251 176.300 0.091 0.000 0.987 585 D CA 1.405 55.473 54.000 0.114 0.000 0.829 585 D CB -0.334 40.535 40.800 0.115 0.000 0.961 585 D HN 0.421 nan 8.370 nan 0.000 0.460 586 D N 0.088 120.502 120.400 0.023 0.000 2.144 586 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 586 D C 2.168 178.472 176.300 0.006 0.000 0.978 586 D CA 1.158 55.172 54.000 0.024 0.000 0.833 586 D CB -0.606 40.192 40.800 -0.003 0.000 0.961 586 D HN 0.249 nan 8.370 nan 0.000 0.470 587 G N -0.114 108.636 108.800 -0.082 0.000 2.421 587 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 587 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 587 G C 1.598 176.475 174.900 -0.039 0.000 1.171 587 G CA 0.166 45.184 45.100 -0.137 0.000 0.775 587 G HN 0.261 nan 8.290 nan 0.000 0.543 588 F N -0.281 119.699 119.950 0.049 0.000 2.186 588 F HA -0.002 4.525 4.527 0.000 0.000 0.299 588 F C 2.471 178.377 175.800 0.177 0.000 1.090 588 F CA 0.239 58.300 58.000 0.100 0.000 1.307 588 F CB -0.071 39.042 39.000 0.188 0.000 1.019 588 F HN 0.123 nan 8.300 nan 0.000 0.489 589 L N 0.460 121.890 121.223 0.344 0.000 2.083 589 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 589 L C 1.746 178.743 176.870 0.212 0.000 1.083 589 L CA 1.832 56.838 54.840 0.277 0.000 0.752 589 L CB -0.908 41.262 42.059 0.185 0.000 0.899 589 L HN -0.043 nan 8.230 nan 0.000 0.433 590 D N -0.310 120.170 120.400 0.134 0.000 2.097 590 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 590 D C 2.336 178.692 176.300 0.093 0.000 0.989 590 D CA 1.842 55.895 54.000 0.088 0.000 0.827 590 D CB -0.106 40.704 40.800 0.018 0.000 0.966 590 D HN 0.418 nan 8.370 nan 0.000 0.456 591 I N -0.457 120.135 120.570 0.036 0.000 2.142 591 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 591 I C 2.313 178.414 176.117 -0.027 0.000 1.078 591 I CA 1.046 62.302 61.300 -0.074 0.000 1.343 591 I CB -0.263 37.614 38.000 -0.206 0.000 1.046 591 I HN 0.083 nan 8.210 nan 0.000 0.405 592 W N 0.703 122.088 121.300 0.142 0.000 2.363 592 W HA -0.188 4.472 4.660 -0.000 0.000 0.296 592 W C 2.744 179.324 176.519 0.102 0.000 1.212 592 W CA 1.167 58.576 57.345 0.106 0.000 1.260 592 W CB -0.625 28.879 29.460 0.072 0.000 1.131 592 W HN 0.014 nan 8.180 nan 0.000 0.530 593 T N -0.669 114.080 114.554 0.325 0.000 2.746 593 T HA -0.296 4.054 4.350 -0.000 0.000 0.267 593 T C 1.290 176.108 174.700 0.196 0.000 1.039 593 T CA 1.589 63.820 62.100 0.219 0.000 1.142 593 T CB -0.701 68.270 68.868 0.171 0.000 0.866 593 T HN 0.221 nan 8.240 nan 0.000 0.444 594 Y N 2.694 123.035 120.300 0.068 0.000 2.114 594 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 594 Y C 2.283 178.203 175.900 0.034 0.000 1.143 594 Y CA 1.445 59.563 58.100 0.030 0.000 1.135 594 Y CB -0.452 38.004 38.460 -0.006 0.000 0.980 594 Y HN 0.077 nan 8.280 nan 0.000 0.499 595 N N 0.682 119.504 118.700 0.203 0.000 2.036 595 N HA -0.237 4.503 4.740 -0.000 0.000 0.195 595 N C 2.012 177.560 175.510 0.063 0.000 1.037 595 N CA 1.824 54.935 53.050 0.102 0.000 0.855 595 N CB -1.074 37.486 38.487 0.123 0.000 1.033 595 N HN 0.550 nan 8.380 nan 0.000 0.423 596 A N 1.193 124.101 122.820 0.147 0.000 1.883 596 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 596 A C 2.140 179.734 177.584 0.017 0.000 1.186 596 A CA 1.742 53.839 52.037 0.100 0.000 0.624 596 A CB -0.674 18.400 19.000 0.122 0.000 0.822 596 A HN 0.398 nan 8.150 nan 0.000 0.444 597 E N -0.653 119.539 120.200 -0.012 0.000 2.077 597 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 597 E C 1.963 178.497 176.600 -0.109 0.000 0.989 597 E CA 0.855 57.224 56.400 -0.052 0.000 0.800 597 E CB -0.163 29.508 29.700 -0.048 0.000 0.746 597 E HN 0.390 nan 8.360 nan 0.000 0.452 598 L N 0.610 121.707 121.223 -0.210 0.000 2.027 598 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 598 L C 2.472 179.267 176.870 -0.124 0.000 1.074 598 L CA 1.131 55.830 54.840 -0.236 0.000 0.745 598 L CB -0.956 40.845 42.059 -0.431 0.000 0.898 598 L HN 0.248 nan 8.230 nan 0.000 0.433 599 L N -0.476 120.697 121.223 -0.084 0.000 2.013 599 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 599 L C 2.491 179.343 176.870 -0.031 0.000 1.073 599 L CA 1.683 56.502 54.840 -0.037 0.000 0.753 599 L CB -0.655 41.405 42.059 0.003 0.000 0.890 599 L HN -0.012 nan 8.230 nan 0.000 0.432 600 V N -0.576 119.321 119.914 -0.028 0.000 2.358 600 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 600 V C 2.541 178.619 176.094 -0.027 0.000 1.047 600 V CA 1.889 64.177 62.300 -0.021 0.000 1.035 600 V CB -0.484 31.331 31.823 -0.013 0.000 0.658 600 V HN 0.439 nan 8.190 nan 0.000 0.452 601 L N -1.043 120.157 121.223 -0.039 0.000 2.046 601 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 601 L C 2.407 179.257 176.870 -0.033 0.000 1.077 601 L CA 1.107 55.924 54.840 -0.037 0.000 0.747 601 L CB -0.549 41.480 42.059 -0.050 0.000 0.896 601 L HN 0.292 nan 8.230 nan 0.000 0.432 602 L N -0.578 120.620 121.223 -0.040 0.000 2.056 602 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 602 L C 2.600 179.455 176.870 -0.026 0.000 1.078 602 L CA 1.594 56.414 54.840 -0.033 0.000 0.749 602 L CB -0.868 41.168 42.059 -0.038 0.000 0.901 602 L HN 0.188 nan 8.230 nan 0.000 0.433 603 E N -0.672 119.511 120.200 -0.028 0.000 2.216 603 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 603 E C 1.888 178.471 176.600 -0.028 0.000 0.988 603 E CA 0.338 56.719 56.400 -0.032 0.000 0.834 603 E CB -0.208 29.472 29.700 -0.033 0.000 0.772 603 E HN 0.434 nan 8.360 nan 0.000 0.479 604 N N 1.099 119.787 118.700 -0.020 0.000 2.188 604 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 604 N C 1.767 177.274 175.510 -0.006 0.000 1.018 604 N CA 0.942 53.985 53.050 -0.012 0.000 0.858 604 N CB -0.154 38.328 38.487 -0.009 0.000 0.989 604 N HN 0.160 nan 8.380 nan 0.000 0.426 605 E N 1.200 121.396 120.200 -0.006 0.000 2.051 605 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 605 E C 1.786 178.396 176.600 0.017 0.000 0.991 605 E CA 1.140 57.542 56.400 0.004 0.000 0.799 605 E CB 0.072 29.771 29.700 -0.002 0.000 0.748 605 E HN 0.116 nan 8.360 nan 0.000 0.449 606 R N -0.242 120.261 120.500 0.005 0.000 2.081 606 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 606 R C 2.422 178.729 176.300 0.011 0.000 1.131 606 R CA 1.740 57.846 56.100 0.011 0.000 0.960 606 R CB -1.147 29.138 30.300 -0.025 0.000 0.856 606 R HN 0.279 nan 8.270 nan 0.000 0.436 607 T N 2.155 116.694 114.554 -0.025 0.000 2.746 607 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 607 T C 2.049 176.731 174.700 -0.030 0.000 1.039 607 T CA 0.912 62.979 62.100 -0.056 0.000 1.142 607 T CB -0.137 68.696 68.868 -0.059 0.000 0.866 607 T HN 0.131 nan 8.240 nan 0.000 0.444 608 L N 0.898 122.139 121.223 0.030 0.000 2.046 608 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 608 L C 2.453 179.374 176.870 0.085 0.000 1.077 608 L CA 1.182 56.065 54.840 0.071 0.000 0.747 608 L CB -0.598 41.489 42.059 0.047 0.000 0.896 608 L HN 0.202 nan 8.230 nan 0.000 0.432 609 D N -0.260 120.206 120.400 0.110 0.000 2.144 609 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 609 D C 1.903 178.298 176.300 0.157 0.000 0.978 609 D CA 1.005 55.132 54.000 0.210 0.000 0.833 609 D CB -0.177 40.783 40.800 0.267 0.000 0.961 609 D HN 0.170 nan 8.370 nan 0.000 0.470 610 F N 2.318 122.203 119.950 -0.109 0.000 2.065 610 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 610 F C 2.404 178.045 175.800 -0.265 0.000 1.112 610 F CA 1.670 59.529 58.000 -0.235 0.000 1.212 610 F CB -0.522 38.293 39.000 -0.308 0.000 0.975 610 F HN 0.038 nan 8.300 nan 0.000 0.476 611 H N -0.471 118.470 119.070 -0.215 0.000 2.319 611 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 611 H C 2.091 177.216 175.328 -0.339 0.000 1.092 611 H CA 1.728 57.590 56.048 -0.309 0.000 1.302 611 H CB -0.992 28.671 29.762 -0.164 0.000 1.373 611 H HN 0.294 nan 8.280 nan 0.000 0.497 612 D N 0.304 120.662 120.400 -0.069 0.000 2.133 612 D HA -0.162 4.478 4.640 -0.000 0.000 0.192 612 D C 2.432 178.580 176.300 -0.253 0.000 1.001 612 D CA 1.688 55.641 54.000 -0.079 0.000 0.844 612 D CB -0.219 40.650 40.800 0.116 0.000 0.944 612 D HN 0.218 nan 8.370 nan 0.000 0.447 613 S N -0.726 114.647 115.700 -0.545 0.000 2.382 613 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 613 S C 1.753 175.974 174.600 -0.631 0.000 1.027 613 S CA 1.209 58.816 58.200 -0.988 0.000 0.991 613 S CB -0.265 62.118 63.200 -1.362 0.000 0.823 613 S HN 0.248 nan 8.310 nan 0.000 0.469 614 N N 0.989 119.284 118.700 -0.675 0.000 2.216 614 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 614 N C 1.762 176.848 175.510 -0.706 0.000 1.017 614 N CA 1.278 53.869 53.050 -0.765 0.000 0.861 614 N CB -0.653 37.154 38.487 -1.133 0.000 0.986 614 N HN 0.298 nan 8.380 nan 0.000 0.428 615 V N 1.496 121.036 119.914 -0.623 0.000 2.358 615 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 615 V C 2.420 178.407 176.094 -0.179 0.000 1.047 615 V CA 1.358 63.417 62.300 -0.402 0.000 1.035 615 V CB -0.412 31.222 31.823 -0.316 0.000 0.658 615 V HN 0.217 nan 8.190 nan 0.000 0.452 616 K N 1.517 121.828 120.400 -0.149 0.000 2.009 616 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 616 K C 1.793 178.446 176.600 0.087 0.000 1.049 616 K CA 2.041 58.358 56.287 0.051 0.000 0.929 616 K CB -0.557 31.972 32.500 0.048 0.000 0.714 616 K HN 0.437 nan 8.250 nan 0.000 0.440 617 N N 0.448 119.113 118.700 -0.057 0.000 2.381 617 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 617 N C 1.523 177.031 175.510 -0.003 0.000 1.025 617 N CA 0.911 53.942 53.050 -0.030 0.000 0.888 617 N CB -0.229 38.199 38.487 -0.099 0.000 0.965 617 N HN 0.199 nan 8.380 nan 0.000 0.438 618 L N -0.080 121.124 121.223 -0.031 0.000 2.044 618 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 618 L C 2.171 179.112 176.870 0.119 0.000 1.075 618 L CA 1.350 56.192 54.840 0.003 0.000 0.747 618 L CB -0.948 41.060 42.059 -0.086 0.000 0.903 618 L HN 0.055 nan 8.230 nan 0.000 0.435 619 Y N 0.685 121.026 120.300 0.069 0.000 2.070 619 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 619 Y C 2.483 178.491 175.900 0.180 0.000 1.148 619 Y CA 2.236 60.457 58.100 0.203 0.000 1.125 619 Y CB -0.223 38.415 38.460 0.297 0.000 0.975 619 Y HN 0.267 nan 8.280 nan 0.000 0.492 620 E N 0.609 120.916 120.200 0.178 0.000 2.118 620 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 620 E C 2.173 178.743 176.600 -0.050 0.000 0.992 620 E CA 1.506 57.928 56.400 0.036 0.000 0.804 620 E CB -0.402 29.358 29.700 0.100 0.000 0.741 620 E HN 0.528 nan 8.360 nan 0.000 0.458 621 K N 0.763 121.153 120.400 -0.017 0.000 2.097 621 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 621 K C 2.072 178.617 176.600 -0.092 0.000 1.049 621 K CA 1.000 57.269 56.287 -0.031 0.000 0.933 621 K CB 0.151 32.656 32.500 0.009 0.000 0.717 621 K HN -0.062 nan 8.250 nan 0.000 0.442 622 V N 1.418 121.251 119.914 -0.135 0.000 2.379 622 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 622 V C 2.350 178.116 176.094 -0.547 0.000 1.044 622 V CA 1.738 63.869 62.300 -0.282 0.000 1.036 622 V CB -0.389 31.299 31.823 -0.224 0.000 0.664 622 V HN 0.385 nan 8.190 nan 0.000 0.453 623 K N 1.008 121.066 120.400 -0.571 0.000 2.152 623 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 623 K C 2.189 178.597 176.600 -0.321 0.000 1.048 623 K CA 1.863 57.817 56.287 -0.555 0.000 0.933 623 K CB -0.194 32.137 32.500 -0.282 0.000 0.721 623 K HN 0.615 nan 8.250 nan 0.000 0.447 624 S N -0.299 115.275 115.700 -0.211 0.000 2.522 624 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 624 S C 1.669 176.204 174.600 -0.108 0.000 0.986 624 S CA 0.374 58.503 58.200 -0.119 0.000 0.929 624 S CB 0.098 63.259 63.200 -0.065 0.000 0.769 624 S HN 0.391 nan 8.310 nan 0.000 0.529 625 Q N 0.610 120.305 119.800 -0.175 0.000 2.178 625 Q HA 0.257 4.597 4.340 -0.000 0.000 0.195 625 Q C 2.194 178.116 176.000 -0.129 0.000 0.960 625 Q CA 0.820 56.559 55.803 -0.106 0.000 0.843 625 Q CB -0.246 28.408 28.738 -0.141 0.000 0.927 625 Q HN 0.494 nan 8.270 nan 0.000 0.487 626 L N 0.698 121.666 121.223 -0.424 0.000 2.017 626 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 626 L C 1.311 178.077 176.870 -0.174 0.000 1.073 626 L CA 1.265 55.825 54.840 -0.466 0.000 0.745 626 L CB -0.497 41.076 42.059 -0.811 0.000 0.894 626 L HN 0.260 nan 8.230 nan 0.000 0.432 627 K N -1.201 119.085 120.400 -0.191 0.000 11.017 627 K HA -0.317 4.003 4.320 -0.000 0.000 0.514 627 K C 1.159 177.719 176.600 -0.066 0.000 0.416 627 K CA 2.220 58.457 56.287 -0.084 0.000 1.853 627 K CB -1.114 31.382 32.500 -0.006 0.000 0.797 627 K HN 0.300 nan 8.250 nan 0.000 1.242 628 N N 0.288 118.980 118.700 -0.013 0.000 2.210 628 N HA 0.063 4.803 4.740 -0.000 0.000 0.203 628 N C 0.367 175.885 175.510 0.014 0.000 1.175 628 N CA 0.105 53.172 53.050 0.028 0.000 0.894 628 N CB 0.188 38.734 38.487 0.097 0.000 1.041 628 N HN 0.275 nan 8.380 nan 0.000 0.506 629 N N 1.357 120.059 118.700 0.004 0.000 2.575 629 N HA 0.090 4.830 4.740 -0.000 0.000 0.192 629 N C 0.270 175.517 175.510 -0.438 0.000 1.200 629 N CA 0.234 53.310 53.050 0.043 0.000 0.897 629 N CB 0.605 39.323 38.487 0.385 0.000 0.990 629 N HN 0.233 nan 8.380 nan 0.000 0.449 630 A N 0.275 122.635 122.820 -0.765 0.000 2.540 630 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 630 A C -1.310 175.811 177.584 -0.771 0.000 1.083 630 A CA -0.945 50.494 52.037 -0.997 0.000 0.650 630 A CB 1.218 19.704 19.000 -0.857 0.000 1.292 630 A HN 0.164 nan 8.150 nan 0.000 0.435 631 K N 0.336 120.444 120.400 -0.487 0.000 2.435 631 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 631 K C -1.071 175.492 176.600 -0.062 0.000 0.954 631 K CA -0.653 55.533 56.287 -0.167 0.000 0.820 631 K CB 2.167 34.650 32.500 -0.028 0.000 1.292 631 K HN 0.545 nan 8.250 nan 0.000 0.436 632 E N 2.279 122.440 120.200 -0.064 0.000 2.180 632 E HA 0.151 4.501 4.350 -0.000 0.000 0.283 632 E C -0.079 176.448 176.600 -0.121 0.000 1.061 632 E CA -0.157 56.125 56.400 -0.196 0.000 0.861 632 E CB 0.714 30.322 29.700 -0.152 0.000 1.056 632 E HN 0.457 nan 8.360 nan 0.000 0.407 633 I N 1.149 121.643 120.570 -0.128 0.000 5.826 633 I HA 0.262 4.432 4.170 -0.000 0.000 0.231 633 I C 1.145 177.233 176.117 -0.047 0.000 0.892 633 I CA -0.276 60.990 61.300 -0.055 0.000 1.799 633 I CB 0.027 38.012 38.000 -0.024 0.000 1.433 633 I HN 0.415 nan 8.210 nan 0.000 0.466 634 G N -0.556 108.229 108.800 -0.025 0.000 2.537 634 G HA2 0.302 4.262 3.960 -0.000 0.000 0.308 634 G HA3 0.302 4.262 3.960 -0.000 0.000 0.308 634 G C -0.532 174.384 174.900 0.026 0.000 1.237 634 G CA -0.568 44.533 45.100 0.001 0.000 0.968 634 G HN 0.548 nan 8.290 nan 0.000 0.481 635 N N -0.476 118.253 118.700 0.047 0.000 2.701 635 N HA -0.233 4.507 4.740 -0.000 0.000 0.257 635 N C 1.209 176.764 175.510 0.075 0.000 0.969 635 N CA 0.706 53.790 53.050 0.057 0.000 0.786 635 N CB -0.524 38.003 38.487 0.066 0.000 0.917 635 N HN 1.642 nan 8.380 nan 0.000 0.541 636 G N -0.987 107.868 108.800 0.092 0.000 2.295 636 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.287 636 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.287 636 G C 0.096 175.097 174.900 0.168 0.000 1.055 636 G CA 0.259 45.429 45.100 0.116 0.000 0.922 636 G HN 0.545 nan 8.290 nan 0.000 0.503 637 C N -0.693 118.600 119.300 -0.011 0.000 2.435 637 C HA 0.827 5.287 4.460 -0.000 0.000 0.333 637 C C 0.063 174.907 174.990 -0.244 0.000 1.202 637 C CA -0.901 58.127 59.018 0.017 0.000 1.830 637 C CB 0.940 28.720 27.740 0.068 0.000 2.326 637 C HN 0.381 nan 8.230 nan 0.000 0.507 638 F N 1.401 121.396 119.950 0.075 0.000 2.467 638 F HA 0.420 4.947 4.527 -0.000 0.000 0.336 638 F C 0.313 176.068 175.800 -0.074 0.000 1.123 638 F CA -0.414 57.536 58.000 -0.085 0.000 0.964 638 F CB 1.039 39.888 39.000 -0.251 0.000 1.136 638 F HN 0.544 nan 8.300 nan 0.000 0.447 639 E N 4.034 124.257 120.200 0.039 0.000 2.081 639 E HA 0.320 4.670 4.350 -0.000 0.000 0.276 639 E C -0.918 175.662 176.600 -0.034 0.000 0.950 639 E CA -0.645 55.801 56.400 0.077 0.000 0.776 639 E CB 0.619 30.364 29.700 0.074 0.000 1.094 639 E HN 0.365 nan 8.360 nan 0.000 0.402 640 F N 2.690 122.589 119.950 -0.084 0.000 2.589 640 F HA -0.025 4.502 4.527 -0.000 0.000 0.352 640 F C 1.041 176.824 175.800 -0.028 0.000 1.168 640 F CA 0.627 58.516 58.000 -0.185 0.000 1.353 640 F CB 0.321 39.181 39.000 -0.234 0.000 1.116 640 F HN 0.628 nan 8.300 nan 0.000 0.608 641 Y N -0.506 119.810 120.300 0.027 0.000 2.422 641 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 641 Y C 2.114 178.075 175.900 0.101 0.000 1.144 641 Y CA 0.384 58.516 58.100 0.054 0.000 1.208 641 Y CB -0.054 38.437 38.460 0.051 0.000 1.195 641 Y HN 0.685 nan 8.280 nan 0.000 0.535 642 H N -0.865 118.434 119.070 0.383 0.000 2.551 642 H HA 0.166 4.722 4.556 -0.000 0.000 0.266 642 H C -0.378 175.080 175.328 0.217 0.000 0.977 642 H CA -0.100 56.105 56.048 0.261 0.000 1.163 642 H CB -0.201 29.710 29.762 0.249 0.000 1.381 642 H HN -0.247 nan 8.280 nan 0.000 0.581 643 K N 0.103 120.617 120.400 0.189 0.000 6.739 643 K HA -0.159 4.161 4.320 -0.000 0.000 0.734 643 K C -0.340 176.394 176.600 0.224 0.000 2.222 643 K CA 0.899 57.268 56.287 0.138 0.000 1.670 643 K CB -2.110 30.468 32.500 0.129 0.000 1.867 643 K HN 0.739 nan 8.250 nan 0.000 0.308 644 C N 1.338 120.616 119.300 -0.036 0.000 2.561 644 C HA 0.702 5.162 4.460 -0.000 0.000 0.319 644 C C 0.555 175.494 174.990 -0.085 0.000 1.198 644 C CA -1.027 58.005 59.018 0.023 0.000 1.665 644 C CB 1.445 29.240 27.740 0.090 0.000 2.258 644 C HN 0.821 nan 8.230 nan 0.000 0.493 645 D N 1.473 121.861 120.400 -0.019 0.000 2.380 645 D HA 0.041 4.681 4.640 -0.000 0.000 0.254 645 D C 0.688 176.979 176.300 -0.013 0.000 1.288 645 D CA -0.453 53.537 54.000 -0.017 0.000 1.008 645 D CB 0.150 40.948 40.800 -0.002 0.000 1.099 645 D HN 0.764 nan 8.370 nan 0.000 0.537 646 N N -0.856 117.855 118.700 0.019 0.000 2.364 646 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 646 N C 1.307 176.802 175.510 -0.025 0.000 1.022 646 N CA 0.374 53.447 53.050 0.038 0.000 0.883 646 N CB 0.140 38.670 38.487 0.072 0.000 0.965 646 N HN 0.429 nan 8.380 nan 0.000 0.438 647 E N 0.939 121.126 120.200 -0.021 0.000 2.112 647 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 647 E C 1.915 178.496 176.600 -0.032 0.000 0.979 647 E CA 0.399 56.781 56.400 -0.031 0.000 0.814 647 E CB -0.284 29.401 29.700 -0.025 0.000 0.762 647 E HN 0.275 nan 8.360 nan 0.000 0.460 648 C N 0.564 119.853 119.300 -0.017 0.000 2.464 648 C HA 0.021 4.481 4.460 -0.000 0.000 0.278 648 C C 2.510 177.521 174.990 0.035 0.000 1.375 648 C CA 0.210 59.240 59.018 0.020 0.000 1.761 648 C CB -0.838 26.936 27.740 0.057 0.000 1.944 648 C HN 0.354 nan 8.230 nan 0.000 0.509 649 M N 0.612 120.187 119.600 -0.042 0.000 2.117 649 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 649 M C 1.996 178.219 176.300 -0.129 0.000 1.065 649 M CA 1.650 56.898 55.300 -0.086 0.000 1.114 649 M CB -1.669 30.852 32.600 -0.132 0.000 1.361 649 M HN 0.415 nan 8.290 nan 0.000 0.408 650 E N 0.874 120.996 120.200 -0.131 0.000 2.209 650 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 650 E C 1.954 178.498 176.600 -0.093 0.000 0.993 650 E CA 1.710 58.028 56.400 -0.137 0.000 0.819 650 E CB -0.108 29.532 29.700 -0.098 0.000 0.745 650 E HN 0.543 nan 8.360 nan 0.000 0.477 651 S N -1.161 114.520 115.700 -0.031 0.000 2.383 651 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 651 S C 2.064 176.682 174.600 0.030 0.000 1.026 651 S CA 1.156 59.367 58.200 0.017 0.000 0.981 651 S CB -0.553 62.688 63.200 0.068 0.000 0.818 651 S HN 0.127 nan 8.310 nan 0.000 0.472 652 V N 2.560 122.478 119.914 0.008 0.000 2.358 652 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 652 V C 2.953 178.927 176.094 -0.201 0.000 1.047 652 V CA 1.945 64.196 62.300 -0.082 0.000 1.035 652 V CB -0.856 30.895 31.823 -0.119 0.000 0.658 652 V HN 0.461 nan 8.190 nan 0.000 0.452 653 R N 1.700 121.979 120.500 -0.368 0.000 2.080 653 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 653 R C 1.922 178.146 176.300 -0.127 0.000 1.137 653 R CA 1.972 57.759 56.100 -0.523 0.000 0.943 653 R CB -0.666 29.342 30.300 -0.487 0.000 0.846 653 R HN 0.803 nan 8.270 nan 0.000 0.431 654 N N -0.269 118.387 118.700 -0.073 0.000 2.449 654 N HA 0.024 4.764 4.740 -0.000 0.000 0.191 654 N C 0.545 176.063 175.510 0.013 0.000 1.161 654 N CA 0.775 53.822 53.050 -0.006 0.000 0.863 654 N CB 0.406 38.887 38.487 -0.011 0.000 0.980 654 N HN 0.303 nan 8.380 nan 0.000 0.458 655 G N -0.801 108.005 108.800 0.010 0.000 2.272 655 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 655 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 655 G C 0.573 175.494 174.900 0.035 0.000 1.067 655 G CA 0.916 46.032 45.100 0.027 0.000 0.902 655 G HN 0.666 nan 8.290 nan 0.000 0.500 656 T N -4.583 110.000 114.554 0.048 0.000 3.478 656 T HA 0.338 4.688 4.350 -0.000 0.000 0.223 656 T C 1.424 176.191 174.700 0.113 0.000 0.958 656 T CA 0.929 63.056 62.100 0.045 0.000 1.324 656 T CB 0.204 69.075 68.868 0.006 0.000 1.262 656 T HN 1.474 nan 8.240 nan 0.000 0.379 657 Y N 2.601 122.868 120.300 -0.055 0.000 2.715 657 Y HA -0.415 4.135 4.550 -0.000 0.000 0.479 657 Y C -0.580 175.262 175.900 -0.096 0.000 1.061 657 Y CA 2.442 60.515 58.100 -0.045 0.000 2.996 657 Y CB -1.713 36.748 38.460 0.001 0.000 1.057 657 Y HN 0.738 nan 8.280 nan 0.000 0.597 658 D N -1.473 118.872 120.400 -0.091 0.000 5.148 658 D HA -0.158 4.482 4.640 -0.000 0.000 0.234 658 D C -0.789 175.309 176.300 -0.337 0.000 1.348 658 D CA 1.567 55.466 54.000 -0.168 0.000 1.228 658 D CB -1.274 39.419 40.800 -0.179 0.000 0.664 658 D HN 0.642 nan 8.370 nan 0.000 0.328 659 Y N -1.216 118.973 120.300 -0.185 0.000 3.646 659 Y HA 0.037 4.587 4.550 -0.000 0.000 0.189 659 Y C -2.273 173.647 175.900 0.034 0.000 0.505 659 Y CA -1.386 56.625 58.100 -0.149 0.000 1.088 659 Y CB 0.107 38.364 38.460 -0.338 0.000 1.170 659 Y HN 0.275 nan 8.280 nan 0.000 0.622 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.190 63.100 0.150 0.000 0.800 660 P CB 0.000 31.759 31.700 0.098 0.000 0.726