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_L 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 SVRNGTYDY 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 0.000 174.885 174.900 -0.025 0.000 0.946 501 G CA 0.000 45.100 45.100 0.000 0.000 0.502 502 L N -0.379 120.816 121.223 -0.046 0.000 2.131 502 L HA 0.283 4.623 4.340 0.000 0.000 0.210 502 L C 1.851 178.446 176.870 -0.458 0.000 1.092 502 L CA 1.750 56.433 54.840 -0.262 0.000 0.759 502 L CB -0.490 41.358 42.059 -0.353 0.000 0.903 502 L HN 0.506 nan 8.230 nan 0.000 0.435 503 F N -1.090 118.857 119.950 -0.006 0.000 2.641 503 F HA 0.373 4.900 4.527 0.000 0.000 0.302 503 F C 1.828 177.647 175.800 0.032 0.000 1.098 503 F CA 0.302 58.308 58.000 0.010 0.000 1.318 503 F CB -0.375 38.624 39.000 -0.002 0.000 1.035 503 F HN 0.082 nan 8.300 nan 0.000 0.551 504 G N 0.538 109.401 108.800 0.106 0.000 2.186 504 G HA2 -0.385 3.575 3.960 0.000 0.000 0.266 504 G HA3 -0.385 3.575 3.960 0.000 0.000 0.266 504 G C 1.252 176.183 174.900 0.051 0.000 0.982 504 G CA 0.657 45.815 45.100 0.096 0.000 0.670 504 G HN 0.565 nan 8.290 nan 0.000 0.533 505 A N -0.137 122.640 122.820 -0.070 0.000 1.849 505 A HA 0.599 4.919 4.320 0.000 0.000 0.214 505 A C 1.314 178.599 177.584 -0.498 0.000 1.269 505 A CA 0.860 52.581 52.037 -0.527 0.000 0.605 505 A CB -0.102 18.677 19.000 -0.370 0.000 0.937 505 A HN 0.731 nan 8.150 nan 0.000 0.461 506 I N 0.044 120.441 120.570 -0.289 0.000 2.683 506 I HA 0.180 4.350 4.170 0.000 0.000 0.286 506 I C 1.372 177.381 176.117 -0.180 0.000 1.175 506 I CA 0.706 61.864 61.300 -0.236 0.000 1.429 506 I CB 0.602 38.510 38.000 -0.154 0.000 1.371 506 I HN 0.672 nan 8.210 nan 0.000 0.569 507 A N 4.228 126.941 122.820 -0.179 0.000 2.816 507 A HA -0.190 4.130 4.320 0.000 0.000 0.270 507 A C 0.934 178.450 177.584 -0.113 0.000 1.413 507 A CA 1.217 53.181 52.037 -0.122 0.000 0.866 507 A CB -2.160 16.790 19.000 -0.084 0.000 1.032 507 A HN 1.036 nan 8.150 nan 0.000 0.642 508 G N -1.248 107.449 108.800 -0.173 0.000 3.414 508 G HA2 0.492 4.452 3.960 0.000 0.000 0.196 508 G HA3 0.492 4.452 3.960 0.000 0.000 0.196 508 G C 0.659 175.494 174.900 -0.107 0.000 1.486 508 G CA 0.175 45.204 45.100 -0.119 0.000 0.811 508 G HN 1.133 nan 8.290 nan 0.000 0.704 509 F N 0.096 119.977 119.950 -0.115 0.000 2.641 509 F HA 0.450 4.977 4.527 0.000 0.000 0.298 509 F C 0.569 176.274 175.800 -0.158 0.000 1.146 509 F CA -0.083 57.833 58.000 -0.141 0.000 1.464 509 F CB -0.157 38.731 39.000 -0.186 0.000 1.101 509 F HN -0.127 nan 8.300 nan 0.000 0.585 510 I N 1.457 121.695 120.570 -0.554 0.000 2.621 510 I HA 0.141 4.311 4.170 0.000 0.000 0.276 510 I C 0.692 176.638 176.117 -0.286 0.000 1.118 510 I CA -0.351 60.687 61.300 -0.437 0.000 1.159 510 I CB 0.853 38.458 38.000 -0.658 0.000 1.357 510 I HN 0.108 nan 8.210 nan 0.000 0.513 511 E N 3.336 123.447 120.200 -0.148 0.000 2.086 511 E HA -0.174 4.176 4.350 0.000 0.000 0.205 511 E C 1.154 177.693 176.600 -0.101 0.000 1.027 511 E CA 1.301 57.644 56.400 -0.096 0.000 0.830 511 E CB 0.121 29.801 29.700 -0.034 0.000 0.751 511 E HN 0.732 nan 8.360 nan 0.000 0.456 512 G N -0.888 107.852 108.800 -0.100 0.000 2.818 512 G HA2 0.555 4.515 3.960 0.000 0.000 0.286 512 G HA3 0.555 4.515 3.960 0.000 0.000 0.286 512 G C -0.714 174.075 174.900 -0.186 0.000 1.364 512 G CA -0.305 44.739 45.100 -0.094 0.000 0.938 512 G HN 0.221 nan 8.290 nan 0.000 0.490 513 G N -1.586 107.134 108.800 -0.134 0.000 2.488 513 G HA2 0.510 4.470 3.960 0.000 0.000 0.318 513 G HA3 0.510 4.470 3.960 0.000 0.000 0.318 513 G C -1.112 173.792 174.900 0.007 0.000 1.188 513 G CA -0.596 44.392 45.100 -0.187 0.000 0.944 513 G HN 0.386 nan 8.290 nan 0.000 0.495 514 W N 1.409 122.704 121.300 -0.008 0.000 2.294 514 W HA 0.327 4.987 4.660 0.000 0.000 0.314 514 W C 1.250 177.667 176.519 -0.169 0.000 1.044 514 W CA -1.028 56.284 57.345 -0.056 0.000 1.284 514 W CB 0.519 29.963 29.460 -0.027 0.000 1.231 514 W HN 0.707 nan 8.180 nan 0.000 0.419 515 T N -1.388 113.204 114.554 0.064 0.000 2.962 515 T HA -0.077 4.273 4.350 0.000 0.000 0.270 515 T C 1.913 176.507 174.700 -0.178 0.000 1.088 515 T CA 1.368 63.446 62.100 -0.037 0.000 1.127 515 T CB -0.004 68.857 68.868 -0.011 0.000 0.883 515 T HN 0.437 nan 8.240 nan 0.000 0.493 516 G N 0.673 109.232 108.800 -0.401 0.000 2.484 516 G HA2 0.117 4.077 3.960 0.000 0.000 0.218 516 G HA3 0.117 4.077 3.960 0.000 0.000 0.218 516 G C 0.723 175.070 174.900 -0.921 0.000 1.130 516 G CA -0.174 44.438 45.100 -0.813 0.000 0.784 516 G HN 0.429 nan 8.290 nan 0.000 0.543 517 M N 1.758 120.957 119.600 -0.667 0.000 2.193 517 M HA 0.301 4.781 4.480 0.000 0.000 0.342 517 M C 0.609 176.840 176.300 -0.115 0.000 1.413 517 M CA 0.167 55.323 55.300 -0.240 0.000 1.191 517 M CB 0.799 33.465 32.600 0.110 0.000 1.633 517 M HN 0.379 nan 8.290 nan 0.000 0.458 518 I N -1.087 119.425 120.570 -0.095 0.000 4.102 518 I HA 0.257 4.427 4.170 0.000 0.000 0.325 518 I C 0.167 176.240 176.117 -0.072 0.000 1.471 518 I CA -0.216 61.038 61.300 -0.077 0.000 1.133 518 I CB 0.376 38.330 38.000 -0.076 0.000 1.184 518 I HN 0.349 nan 8.210 nan 0.000 0.451 519 D N 1.994 122.362 120.400 -0.053 0.000 2.366 519 D HA 0.327 4.967 4.640 0.000 0.000 0.205 519 D C 1.001 177.232 176.300 -0.114 0.000 1.022 519 D CA 0.858 54.821 54.000 -0.062 0.000 0.868 519 D CB 1.514 42.307 40.800 -0.012 0.000 0.953 519 D HN 0.580 nan 8.370 nan 0.000 0.514 520 G N -1.053 107.670 108.800 -0.128 0.000 2.554 520 G HA2 0.159 4.119 3.960 0.000 0.000 0.306 520 G HA3 0.159 4.119 3.960 0.000 0.000 0.306 520 G C -0.687 174.092 174.900 -0.201 0.000 1.320 520 G CA -0.582 44.376 45.100 -0.236 0.000 0.800 520 G HN -0.085 nan 8.290 nan 0.000 0.481 521 W N -0.350 120.712 121.300 -0.397 0.000 2.576 521 W HA 0.301 4.961 4.660 0.000 0.000 0.275 521 W C 0.094 176.316 176.519 -0.495 0.000 1.241 521 W CA 0.373 57.363 57.345 -0.592 0.000 1.328 521 W CB -0.289 28.563 29.460 -1.013 0.000 1.092 521 W HN 0.328 nan 8.180 nan 0.000 0.586 522 Y N -0.480 119.898 120.300 0.131 0.000 2.462 522 Y HA 0.703 5.253 4.550 0.000 0.000 0.346 522 Y C 0.710 176.586 175.900 -0.040 0.000 0.976 522 Y CA -0.817 57.277 58.100 -0.009 0.000 1.044 522 Y CB 1.704 40.141 38.460 -0.038 0.000 1.230 522 Y HN -0.175 nan 8.280 nan 0.000 0.455 523 G N 0.753 109.587 108.800 0.057 0.000 2.561 523 G HA2 0.558 4.518 3.960 0.000 0.000 0.310 523 G HA3 0.558 4.518 3.960 0.000 0.000 0.310 523 G C -2.337 172.546 174.900 -0.027 0.000 1.292 523 G CA -0.849 44.238 45.100 -0.021 0.000 0.811 523 G HN 0.421 nan 8.290 nan 0.000 0.482 524 Y N -1.433 119.152 120.300 0.475 0.000 2.602 524 Y HA 0.672 5.222 4.550 0.000 0.000 0.342 524 Y C 0.982 177.078 175.900 0.327 0.000 1.029 524 Y CA -0.915 57.475 58.100 0.484 0.000 1.080 524 Y CB 1.904 40.532 38.460 0.279 0.000 1.284 524 Y HN 0.645 nan 8.280 nan 0.000 0.485 525 H N 0.349 119.564 119.070 0.242 0.000 2.320 525 H HA 0.099 4.655 4.556 0.000 0.000 0.321 525 H C -0.367 175.022 175.328 0.101 0.000 1.141 525 H CA 2.037 57.946 56.048 -0.233 0.000 1.670 525 H CB 0.291 29.720 29.762 -0.556 0.000 1.515 525 H HN 0.822 nan 8.280 nan 0.000 0.638 526 H N 0.766 119.949 119.070 0.188 0.000 4.445 526 H HA -0.147 4.409 4.556 0.000 0.000 0.289 526 H C -1.566 173.755 175.328 -0.011 0.000 0.656 526 H CA 0.479 56.570 56.048 0.072 0.000 0.800 526 H CB -1.570 28.213 29.762 0.035 0.000 1.122 526 H HN 0.571 nan 8.280 nan 0.000 0.319 527 Q N 3.491 123.111 119.800 -0.301 0.000 2.357 527 Q HA 0.382 4.722 4.340 0.000 0.000 0.266 527 Q C -0.379 175.430 176.000 -0.318 0.000 1.021 527 Q CA -0.745 54.839 55.803 -0.364 0.000 0.784 527 Q CB 1.176 29.776 28.738 -0.230 0.000 1.243 527 Q HN 0.584 nan 8.270 nan 0.000 0.465 528 N N 0.685 119.164 118.700 -0.367 0.000 2.453 528 N HA 0.153 4.893 4.740 0.000 0.000 0.290 528 N C 0.264 175.680 175.510 -0.157 0.000 1.250 528 N CA -0.373 52.546 53.050 -0.219 0.000 0.815 528 N CB 1.320 39.732 38.487 -0.126 0.000 1.381 528 N HN 0.419 nan 8.380 nan 0.000 0.510 529 E N 0.028 120.157 120.200 -0.119 0.000 2.209 529 E HA -0.191 4.159 4.350 0.000 0.000 0.196 529 E C 0.588 177.146 176.600 -0.070 0.000 0.993 529 E CA 1.113 57.461 56.400 -0.086 0.000 0.819 529 E CB 0.061 29.718 29.700 -0.072 0.000 0.745 529 E HN 0.587 nan 8.360 nan 0.000 0.477 530 Q N 0.042 119.804 119.800 -0.064 0.000 2.425 530 Q HA 0.164 4.504 4.340 0.000 0.000 0.204 530 Q C 0.635 176.607 176.000 -0.047 0.000 0.933 530 Q CA 0.371 56.151 55.803 -0.040 0.000 0.939 530 Q CB 0.997 29.726 28.738 -0.015 0.000 1.044 530 Q HN 0.239 nan 8.270 nan 0.000 0.513 531 G N -0.279 108.463 108.800 -0.096 0.000 2.346 531 G HA2 0.004 3.964 3.960 0.000 0.000 0.294 531 G HA3 0.004 3.964 3.960 0.000 0.000 0.294 531 G C -1.220 173.524 174.900 -0.260 0.000 1.294 531 G CA -0.833 44.196 45.100 -0.119 0.000 0.962 531 G HN 0.015 nan 8.290 nan 0.000 0.508 532 S N -1.170 114.404 115.700 -0.209 0.000 2.600 532 S HA 1.008 5.478 4.470 0.000 0.000 0.300 532 S C 0.441 174.984 174.600 -0.096 0.000 1.087 532 S CA 0.211 58.244 58.200 -0.277 0.000 0.965 532 S CB 1.709 64.829 63.200 -0.133 0.000 1.089 532 S HN 2.223 nan 8.310 nan 0.000 0.496 533 G N 0.080 108.836 108.800 -0.073 0.000 2.341 533 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 533 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 533 G C -2.502 172.145 174.900 -0.421 0.000 1.274 533 G CA -0.590 44.444 45.100 -0.110 0.000 0.853 533 G HN 0.495 nan 8.290 nan 0.000 0.493 534 Y N -0.609 119.623 120.300 -0.114 0.000 2.576 534 Y HA 0.788 5.338 4.550 0.000 0.000 0.346 534 Y C 0.356 176.255 175.900 -0.001 0.000 1.018 534 Y CA -0.132 57.892 58.100 -0.126 0.000 1.050 534 Y CB 2.813 41.169 38.460 -0.172 0.000 1.280 534 Y HN 1.112 nan 8.280 nan 0.000 0.474 535 A N 0.985 123.966 122.820 0.269 0.000 2.512 535 A HA 0.753 5.073 4.320 0.000 0.000 0.294 535 A C -1.458 176.302 177.584 0.293 0.000 1.054 535 A CA -0.371 51.795 52.037 0.215 0.000 0.756 535 A CB 0.357 19.440 19.000 0.138 0.000 1.293 535 A HN 0.974 nan 8.150 nan 0.000 0.395 536 A N 1.243 124.179 122.820 0.193 0.000 2.322 536 A HA 0.594 4.914 4.320 0.000 0.000 0.269 536 A C -0.131 177.576 177.584 0.205 0.000 1.094 536 A CA -0.094 52.038 52.037 0.159 0.000 0.807 536 A CB 0.328 19.364 19.000 0.059 0.000 1.047 536 A HN 0.796 nan 8.150 nan 0.000 0.487 537 D N 1.244 121.754 120.400 0.184 0.000 2.494 537 D HA 0.169 4.809 4.640 0.000 0.000 0.217 537 D C 1.072 177.469 176.300 0.162 0.000 1.153 537 D CA -0.191 53.956 54.000 0.245 0.000 0.954 537 D CB 0.479 41.400 40.800 0.201 0.000 1.034 537 D HN 0.390 nan 8.370 nan 0.000 0.518 538 Q N 2.321 122.195 119.800 0.123 0.000 2.173 538 Q HA -0.253 4.088 4.340 0.000 0.000 0.208 538 Q C 1.475 177.529 176.000 0.090 0.000 0.989 538 Q CA 1.273 57.121 55.803 0.075 0.000 0.872 538 Q CB -0.194 28.577 28.738 0.055 0.000 0.909 538 Q HN 0.383 nan 8.270 nan 0.000 0.420 539 K N 1.138 121.607 120.400 0.115 0.000 1.969 539 K HA -0.150 4.170 4.320 0.000 0.000 0.216 539 K C 2.211 178.894 176.600 0.137 0.000 1.048 539 K CA 2.251 58.605 56.287 0.113 0.000 0.948 539 K CB -0.646 31.923 32.500 0.115 0.000 0.726 539 K HN 0.252 nan 8.250 nan 0.000 0.442 540 S N -1.092 114.712 115.700 0.175 0.000 2.368 540 S HA -0.127 4.343 4.470 0.000 0.000 0.225 540 S C 2.113 176.930 174.600 0.363 0.000 1.030 540 S CA 1.695 60.037 58.200 0.236 0.000 0.999 540 S CB -1.005 62.329 63.200 0.224 0.000 0.844 540 S HN 0.406 nan 8.310 nan 0.000 0.459 541 T N 1.665 116.388 114.554 0.281 0.000 2.746 541 T HA -0.093 4.257 4.350 0.000 0.000 0.267 541 T C 1.982 176.738 174.700 0.094 0.000 1.039 541 T CA 1.769 63.937 62.100 0.112 0.000 1.142 541 T CB -0.463 68.362 68.868 -0.071 0.000 0.866 541 T HN 0.467 nan 8.240 nan 0.000 0.444 542 Q N 1.317 121.164 119.800 0.079 0.000 2.083 542 Q HA -0.008 4.332 4.340 0.000 0.000 0.198 542 Q C 2.156 178.234 176.000 0.130 0.000 0.969 542 Q CA 1.294 57.134 55.803 0.061 0.000 0.838 542 Q CB -0.398 28.366 28.738 0.042 0.000 0.900 542 Q HN 0.354 nan 8.270 nan 0.000 0.436 543 N N -0.092 118.708 118.700 0.167 0.000 2.166 543 N HA -0.134 4.606 4.740 0.000 0.000 0.186 543 N C 1.430 177.121 175.510 0.301 0.000 1.019 543 N CA 1.407 54.574 53.050 0.195 0.000 0.856 543 N CB -0.360 38.234 38.487 0.177 0.000 0.993 543 N HN 0.380 nan 8.380 nan 0.000 0.426 544 A N 1.256 124.312 122.820 0.392 0.000 1.898 544 A HA -0.020 4.300 4.320 0.000 0.000 0.216 544 A C 2.341 180.283 177.584 0.596 0.000 1.181 544 A CA 0.715 53.110 52.037 0.597 0.000 0.620 544 A CB -0.556 18.846 19.000 0.671 0.000 0.819 544 A HN 0.181 nan 8.150 nan 0.000 0.442 545 I N 0.285 121.112 120.570 0.429 0.000 2.226 545 I HA -0.282 3.888 4.170 0.000 0.000 0.245 545 I C 2.066 178.307 176.117 0.206 0.000 1.100 545 I CA 1.244 62.711 61.300 0.279 0.000 1.374 545 I CB -0.486 37.518 38.000 0.006 0.000 1.057 545 I HN 0.346 nan 8.210 nan 0.000 0.413 546 N N 1.150 119.948 118.700 0.163 0.000 2.120 546 N HA -0.121 4.619 4.740 0.000 0.000 0.188 546 N C 1.894 177.463 175.510 0.099 0.000 1.024 546 N CA 1.652 54.767 53.050 0.109 0.000 0.852 546 N CB -0.760 37.782 38.487 0.091 0.000 1.003 546 N HN 0.420 nan 8.380 nan 0.000 0.424 547 G N 1.623 110.501 108.800 0.130 0.000 2.433 547 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 547 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 547 G C 1.632 176.511 174.900 -0.034 0.000 1.186 547 G CA 0.362 45.469 45.100 0.013 0.000 0.779 547 G HN 0.251 nan 8.290 nan 0.000 0.543 548 I N 0.868 121.479 120.570 0.067 0.000 2.394 548 I HA -0.130 4.040 4.170 0.000 0.000 0.251 548 I C 2.853 179.018 176.117 0.079 0.000 1.136 548 I CA 1.176 62.513 61.300 0.062 0.000 1.425 548 I CB -0.300 37.822 38.000 0.203 0.000 1.079 548 I HN 0.111 nan 8.210 nan 0.000 0.425 549 T N 0.186 114.802 114.554 0.104 0.000 2.821 549 T HA -0.159 4.191 4.350 0.000 0.000 0.267 549 T C 1.691 176.412 174.700 0.034 0.000 1.046 549 T CA 1.578 63.722 62.100 0.073 0.000 1.139 549 T CB -0.330 68.579 68.868 0.067 0.000 0.871 549 T HN 0.307 nan 8.240 nan 0.000 0.454 550 N N 0.936 119.648 118.700 0.020 0.000 2.270 550 N HA -0.039 4.701 4.740 0.000 0.000 0.181 550 N C 1.758 177.258 175.510 -0.016 0.000 1.016 550 N CA 0.971 54.021 53.050 -0.000 0.000 0.870 550 N CB -0.055 38.427 38.487 -0.008 0.000 0.979 550 N HN 0.341 nan 8.380 nan 0.000 0.431 551 K N 0.030 120.411 120.400 -0.033 0.000 2.002 551 K HA -0.088 4.232 4.320 0.000 0.000 0.209 551 K C 1.634 178.222 176.600 -0.020 0.000 1.048 551 K CA 1.404 57.663 56.287 -0.046 0.000 0.930 551 K CB -0.244 32.207 32.500 -0.081 0.000 0.714 551 K HN 0.003 nan 8.250 nan 0.000 0.438 552 V N 2.514 122.426 119.914 -0.002 0.000 2.287 552 V HA -0.268 3.852 4.120 0.000 0.000 0.248 552 V C 2.025 178.121 176.094 0.003 0.000 1.053 552 V CA 2.037 64.341 62.300 0.007 0.000 1.027 552 V CB -0.709 31.128 31.823 0.025 0.000 0.646 552 V HN 0.431 nan 8.190 nan 0.000 0.447 553 N N 0.064 118.766 118.700 0.004 0.000 2.223 553 N HA -0.109 4.631 4.740 0.000 0.000 0.185 553 N C 2.067 177.575 175.510 -0.003 0.000 1.016 553 N CA 1.578 54.628 53.050 0.000 0.000 0.863 553 N CB -0.252 38.237 38.487 0.003 0.000 0.983 553 N HN 0.425 nan 8.380 nan 0.000 0.429 554 S N 0.410 116.107 115.700 -0.005 0.000 2.355 554 S HA -0.026 4.444 4.470 0.000 0.000 0.222 554 S C 2.285 176.885 174.600 0.000 0.000 1.031 554 S CA 0.577 58.775 58.200 -0.003 0.000 0.993 554 S CB -0.238 62.958 63.200 -0.008 0.000 0.859 554 S HN 0.057 nan 8.310 nan 0.000 0.453 555 V N 2.410 122.324 119.914 -0.001 0.000 2.287 555 V HA -0.212 3.908 4.120 0.000 0.000 0.248 555 V C 2.069 178.161 176.094 -0.003 0.000 1.053 555 V CA 1.690 63.993 62.300 0.004 0.000 1.027 555 V CB -0.721 31.103 31.823 0.002 0.000 0.646 555 V HN 0.445 nan 8.190 nan 0.000 0.447 556 I N -0.355 120.209 120.570 -0.011 0.000 2.179 556 I HA -0.245 3.925 4.170 0.000 0.000 0.242 556 I C 2.552 178.650 176.117 -0.030 0.000 1.088 556 I CA 1.714 62.999 61.300 -0.024 0.000 1.357 556 I CB -0.469 37.518 38.000 -0.022 0.000 1.051 556 I HN 0.346 nan 8.210 nan 0.000 0.409 557 E N 0.789 120.978 120.200 -0.018 0.000 2.085 557 E HA -0.218 4.132 4.350 0.000 0.000 0.194 557 E C 2.086 178.678 176.600 -0.013 0.000 0.994 557 E CA 0.959 57.349 56.400 -0.016 0.000 0.801 557 E CB 0.060 29.756 29.700 -0.006 0.000 0.743 557 E HN 0.246 nan 8.360 nan 0.000 0.453 558 K N -0.072 120.328 120.400 -0.000 0.000 2.209 558 K HA -0.060 4.260 4.320 0.000 0.000 0.204 558 K C 0.635 177.233 176.600 -0.004 0.000 1.048 558 K CA 0.671 56.970 56.287 0.019 0.000 0.940 558 K CB -0.023 32.505 32.500 0.047 0.000 0.729 558 K HN 0.160 nan 8.250 nan 0.000 0.451 559 M N 2.742 122.310 119.600 -0.053 0.000 2.319 559 M HA 0.085 4.565 4.480 0.000 0.000 0.343 559 M C -0.326 175.883 176.300 -0.151 0.000 1.364 559 M CA -0.488 54.721 55.300 -0.152 0.000 1.292 559 M CB -0.279 32.218 32.600 -0.171 0.000 1.432 559 M HN -0.054 nan 8.290 nan 0.000 0.448 560 N N 3.094 121.708 118.700 -0.144 0.000 2.415 560 N HA 0.243 4.983 4.740 0.000 0.000 0.248 560 N C 0.244 175.641 175.510 -0.189 0.000 1.271 560 N CA -0.239 52.746 53.050 -0.109 0.000 0.913 560 N CB 1.061 39.530 38.487 -0.030 0.000 1.129 560 N HN 0.662 nan 8.380 nan 0.000 0.444 561 I N -1.376 119.057 120.570 -0.228 0.000 2.813 561 I HA 0.040 4.210 4.170 0.000 0.000 0.287 561 I C 0.488 176.341 176.117 -0.441 0.000 1.196 561 I CA -0.507 60.571 61.300 -0.369 0.000 1.421 561 I CB 0.393 38.089 38.000 -0.507 0.000 1.365 561 I HN 0.281 nan 8.210 nan 0.000 0.591 562 Q N 5.212 124.791 119.800 -0.368 0.000 2.323 562 Q HA 0.405 4.745 4.340 0.000 0.000 0.257 562 Q C -1.366 174.463 176.000 -0.284 0.000 1.022 562 Q CA 0.058 55.710 55.803 -0.252 0.000 0.919 562 Q CB 0.459 29.084 28.738 -0.188 0.000 1.220 562 Q HN 0.572 nan 8.270 nan 0.000 0.427 563 F N 0.720 120.633 119.950 -0.061 0.000 2.284 563 F HA 0.295 4.822 4.527 0.000 0.000 0.297 563 F C 1.179 176.961 175.800 -0.030 0.000 1.215 563 F CA -0.528 57.448 58.000 -0.040 0.000 1.120 563 F CB 0.376 39.356 39.000 -0.034 0.000 1.426 563 F HN 0.280 nan 8.300 nan 0.000 0.514 564 T N 1.757 116.437 114.554 0.209 0.000 2.800 564 T HA 0.331 4.681 4.350 0.000 0.000 0.283 564 T C -0.278 174.473 174.700 0.085 0.000 0.999 564 T CA 0.336 62.499 62.100 0.104 0.000 1.176 564 T CB -0.479 68.440 68.868 0.085 0.000 0.973 564 T HN 0.654 nan 8.240 nan 0.000 0.519 565 A N 3.701 126.556 122.820 0.058 0.000 2.446 565 A HA 0.680 5.000 4.320 0.000 0.000 0.282 565 A C -0.175 177.438 177.584 0.048 0.000 1.102 565 A CA -0.787 51.285 52.037 0.058 0.000 0.737 565 A CB 1.018 20.054 19.000 0.059 0.000 1.212 565 A HN 0.903 nan 8.150 nan 0.000 0.434 566 V N -0.041 119.901 119.914 0.047 0.000 3.156 566 V HA 1.034 5.154 4.120 0.000 0.000 0.311 566 V C 0.547 176.667 176.094 0.044 0.000 1.208 566 V CA -0.302 62.021 62.300 0.038 0.000 1.063 566 V CB 1.105 32.942 31.823 0.023 0.000 1.098 566 V HN 1.371 nan 8.190 nan 0.000 0.452 567 G N 0.429 109.250 108.800 0.036 0.000 2.580 567 G HA2 0.600 4.560 3.960 0.000 0.000 0.278 567 G HA3 0.600 4.560 3.960 0.000 0.000 0.278 567 G C -0.734 174.165 174.900 -0.002 0.000 1.212 567 G CA -0.622 44.504 45.100 0.043 0.000 0.939 567 G HN 0.715 nan 8.290 nan 0.000 0.513 568 K N 0.018 120.403 120.400 -0.025 0.000 2.435 568 K HA 0.412 4.732 4.320 0.000 0.000 0.251 568 K C -0.486 175.891 176.600 -0.372 0.000 0.954 568 K CA -0.620 55.532 56.287 -0.225 0.000 0.820 568 K CB 2.572 34.880 32.500 -0.320 0.000 1.292 568 K HN 0.628 nan 8.250 nan 0.000 0.436 569 E N 0.960 120.865 120.200 -0.492 0.000 2.222 569 E HA 0.534 4.884 4.350 0.000 0.000 0.272 569 E C -0.907 175.261 176.600 -0.720 0.000 0.982 569 E CA -0.646 55.525 56.400 -0.382 0.000 0.842 569 E CB 1.126 30.723 29.700 -0.172 0.000 1.144 569 E HN 0.234 nan 8.360 nan 0.000 0.397 570 F N 1.281 121.236 119.950 0.009 0.000 2.581 570 F HA 0.179 4.706 4.527 0.000 0.000 0.311 570 F C 0.299 176.103 175.800 0.006 0.000 1.113 570 F CA -1.248 56.756 58.000 0.008 0.000 0.935 570 F CB 1.211 40.216 39.000 0.007 0.000 1.232 570 F HN 0.386 nan 8.300 nan 0.000 0.445 571 N N 1.569 120.366 118.700 0.162 0.000 2.317 571 N HA 0.124 4.864 4.740 0.000 0.000 0.245 571 N C 0.784 176.351 175.510 0.096 0.000 1.294 571 N CA -0.523 52.584 53.050 0.096 0.000 0.924 571 N CB 0.470 38.993 38.487 0.061 0.000 1.186 571 N HN 0.724 nan 8.380 nan 0.000 0.495 572 K N -0.511 119.925 120.400 0.061 0.000 2.281 572 K HA -0.118 4.202 4.320 0.000 0.000 0.203 572 K C 0.742 177.364 176.600 0.037 0.000 1.046 572 K CA 1.338 57.652 56.287 0.045 0.000 0.938 572 K CB -0.444 32.075 32.500 0.031 0.000 0.737 572 K HN 0.526 nan 8.250 nan 0.000 0.458 573 L N 1.186 122.434 121.223 0.042 0.000 2.741 573 L HA 0.171 4.511 4.340 0.000 0.000 0.237 573 L C 0.162 177.052 176.870 0.034 0.000 1.178 573 L CA 0.050 54.908 54.840 0.030 0.000 0.973 573 L CB 0.193 42.267 42.059 0.026 0.000 1.255 573 L HN 0.187 nan 8.230 nan 0.000 0.498 574 E N -0.433 119.798 120.200 0.052 0.000 3.167 574 E HA 0.024 4.374 4.350 0.000 0.000 0.210 574 E C 0.850 177.420 176.600 -0.048 0.000 1.004 574 E CA -0.171 56.257 56.400 0.046 0.000 1.256 574 E CB 0.805 30.610 29.700 0.175 0.000 1.193 574 E HN 0.007 nan 8.360 nan 0.000 0.448 575 K N 1.211 121.580 120.400 -0.051 0.000 2.097 575 K HA -0.064 4.256 4.320 0.000 0.000 0.205 575 K C 1.754 178.265 176.600 -0.148 0.000 1.050 575 K CA 1.386 57.617 56.287 -0.093 0.000 0.938 575 K CB 0.182 32.653 32.500 -0.049 0.000 0.718 575 K HN 0.061 nan 8.250 nan 0.000 0.442 576 R N -0.454 119.976 120.500 -0.115 0.000 2.081 576 R HA -0.052 4.288 4.340 0.000 0.000 0.235 576 R C 2.451 178.641 176.300 -0.184 0.000 1.131 576 R CA 1.788 57.816 56.100 -0.119 0.000 0.960 576 R CB -0.338 29.918 30.300 -0.074 0.000 0.856 576 R HN 0.287 nan 8.270 nan 0.000 0.436 577 M N 0.825 120.294 119.600 -0.219 0.000 2.117 577 M HA -0.198 4.282 4.480 0.000 0.000 0.262 577 M C 2.200 178.077 176.300 -0.705 0.000 1.065 577 M CA 1.724 56.842 55.300 -0.303 0.000 1.114 577 M CB -0.025 32.485 32.600 -0.150 0.000 1.361 577 M HN 0.126 nan 8.290 nan 0.000 0.408 578 E N 0.140 119.733 120.200 -1.011 0.000 2.077 578 E HA -0.241 4.109 4.350 0.000 0.000 0.193 578 E C 1.437 177.734 176.600 -0.505 0.000 0.989 578 E CA 1.538 57.204 56.400 -1.224 0.000 0.800 578 E CB -0.010 29.282 29.700 -0.681 0.000 0.746 578 E HN 0.555 nan 8.360 nan 0.000 0.452 579 N N 0.762 119.273 118.700 -0.315 0.000 2.331 579 N HA -0.116 4.624 4.740 0.000 0.000 0.180 579 N C 1.852 177.269 175.510 -0.155 0.000 1.019 579 N CA 0.466 53.409 53.050 -0.178 0.000 0.881 579 N CB -0.193 38.218 38.487 -0.127 0.000 0.972 579 N HN 0.275 nan 8.380 nan 0.000 0.435 580 L N 0.742 121.858 121.223 -0.180 0.000 2.056 580 L HA -0.139 4.201 4.340 0.000 0.000 0.207 580 L C 1.955 178.765 176.870 -0.100 0.000 1.078 580 L CA 1.275 56.041 54.840 -0.124 0.000 0.749 580 L CB -0.256 41.739 42.059 -0.108 0.000 0.901 580 L HN 0.095 nan 8.230 nan 0.000 0.433 581 N N 0.437 119.066 118.700 -0.118 0.000 2.104 581 N HA -0.275 4.465 4.740 0.000 0.000 0.190 581 N C 1.610 177.121 175.510 0.001 0.000 1.024 581 N CA 1.879 54.925 53.050 -0.006 0.000 0.853 581 N CB -0.143 38.399 38.487 0.090 0.000 1.008 581 N HN 0.287 nan 8.380 nan 0.000 0.424 582 N N 0.464 119.139 118.700 -0.041 0.000 2.120 582 N HA -0.155 4.585 4.740 0.000 0.000 0.188 582 N C 1.524 177.013 175.510 -0.037 0.000 1.024 582 N CA 1.190 54.228 53.050 -0.020 0.000 0.852 582 N CB -0.149 38.316 38.487 -0.037 0.000 1.003 582 N HN 0.270 nan 8.380 nan 0.000 0.424 583 K N -0.188 120.170 120.400 -0.068 0.000 2.097 583 K HA -0.078 4.242 4.320 0.000 0.000 0.206 583 K C 1.635 178.153 176.600 -0.136 0.000 1.049 583 K CA 1.163 57.395 56.287 -0.092 0.000 0.933 583 K CB -0.077 32.363 32.500 -0.099 0.000 0.717 583 K HN 0.029 nan 8.250 nan 0.000 0.442 584 V N 1.892 121.723 119.914 -0.139 0.000 2.307 584 V HA -0.239 3.881 4.120 0.000 0.000 0.245 584 V C 1.750 177.743 176.094 -0.168 0.000 1.045 584 V CA 2.109 64.265 62.300 -0.241 0.000 1.024 584 V CB -0.481 31.276 31.823 -0.111 0.000 0.651 584 V HN 0.393 nan 8.190 nan 0.000 0.449 585 D N 0.041 120.447 120.400 0.011 0.000 2.117 585 D HA -0.146 4.494 4.640 0.000 0.000 0.197 585 D C 1.898 178.255 176.300 0.095 0.000 0.987 585 D CA 1.368 55.437 54.000 0.115 0.000 0.829 585 D CB -0.326 40.543 40.800 0.114 0.000 0.961 585 D HN 0.415 nan 8.370 nan 0.000 0.460 586 D N -0.090 120.326 120.400 0.026 0.000 2.183 586 D HA -0.042 4.598 4.640 0.000 0.000 0.203 586 D C 2.147 178.450 176.300 0.004 0.000 0.969 586 D CA 1.011 55.027 54.000 0.026 0.000 0.842 586 D CB -0.514 40.285 40.800 -0.001 0.000 0.957 586 D HN 0.244 nan 8.370 nan 0.000 0.484 587 G N -0.150 108.599 108.800 -0.085 0.000 2.404 587 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 587 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 587 G C 1.572 176.438 174.900 -0.056 0.000 1.174 587 G CA 0.124 45.135 45.100 -0.149 0.000 0.780 587 G HN 0.256 nan 8.290 nan 0.000 0.537 588 F N -0.274 119.699 119.950 0.038 0.000 2.146 588 F HA 0.031 4.558 4.527 0.000 0.000 0.298 588 F C 2.471 178.366 175.800 0.158 0.000 1.096 588 F CA 0.219 58.266 58.000 0.078 0.000 1.275 588 F CB -0.103 39.000 39.000 0.171 0.000 1.008 588 F HN 0.116 nan 8.300 nan 0.000 0.480 589 L N 0.585 122.014 121.223 0.343 0.000 2.042 589 L HA -0.240 4.100 4.340 0.000 0.000 0.210 589 L C 1.789 178.788 176.870 0.216 0.000 1.076 589 L CA 1.908 56.915 54.840 0.277 0.000 0.749 589 L CB -0.913 41.257 42.059 0.184 0.000 0.893 589 L HN -0.027 nan 8.230 nan 0.000 0.432 590 D N -0.350 120.131 120.400 0.134 0.000 2.117 590 D HA -0.192 4.448 4.640 0.000 0.000 0.197 590 D C 2.322 178.680 176.300 0.097 0.000 0.987 590 D CA 1.903 55.957 54.000 0.091 0.000 0.829 590 D CB -0.127 40.685 40.800 0.020 0.000 0.961 590 D HN 0.443 nan 8.370 nan 0.000 0.460 591 I N -0.565 120.029 120.570 0.040 0.000 2.202 591 I HA -0.220 3.950 4.170 0.000 0.000 0.242 591 I C 2.280 178.394 176.117 -0.005 0.000 1.091 591 I CA 0.976 62.241 61.300 -0.057 0.000 1.368 591 I CB -0.233 37.645 38.000 -0.202 0.000 1.058 591 I HN 0.076 nan 8.210 nan 0.000 0.410 592 W N 0.611 121.999 121.300 0.148 0.000 2.388 592 W HA -0.177 4.483 4.660 0.000 0.000 0.294 592 W C 2.732 179.313 176.519 0.103 0.000 1.212 592 W CA 1.056 58.467 57.345 0.111 0.000 1.271 592 W CB -0.547 28.959 29.460 0.078 0.000 1.126 592 W HN -0.013 nan 8.180 nan 0.000 0.535 593 T N -0.634 114.120 114.554 0.332 0.000 2.777 593 T HA -0.291 4.059 4.350 0.000 0.000 0.266 593 T C 1.301 176.121 174.700 0.200 0.000 1.040 593 T CA 1.580 63.814 62.100 0.223 0.000 1.141 593 T CB -0.663 68.310 68.868 0.174 0.000 0.868 593 T HN 0.221 nan 8.240 nan 0.000 0.444 594 Y N 2.639 122.986 120.300 0.078 0.000 2.114 594 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 594 Y C 2.276 178.204 175.900 0.046 0.000 1.143 594 Y CA 1.365 59.489 58.100 0.040 0.000 1.135 594 Y CB -0.425 38.039 38.460 0.005 0.000 0.980 594 Y HN 0.084 nan 8.280 nan 0.000 0.499 595 N N 0.723 119.542 118.700 0.199 0.000 2.043 595 N HA -0.227 4.513 4.740 0.000 0.000 0.193 595 N C 2.041 177.589 175.510 0.064 0.000 1.037 595 N CA 1.783 54.895 53.050 0.104 0.000 0.851 595 N CB -1.064 37.524 38.487 0.168 0.000 1.027 595 N HN 0.541 nan 8.380 nan 0.000 0.422 596 A N 1.272 124.181 122.820 0.149 0.000 1.883 596 A HA -0.190 4.130 4.320 0.000 0.000 0.217 596 A C 2.132 179.727 177.584 0.017 0.000 1.186 596 A CA 1.753 53.849 52.037 0.099 0.000 0.624 596 A CB -0.668 18.404 19.000 0.119 0.000 0.822 596 A HN 0.405 nan 8.150 nan 0.000 0.444 597 E N -0.700 119.492 120.200 -0.014 0.000 2.106 597 E HA -0.114 4.236 4.350 0.000 0.000 0.192 597 E C 1.929 178.464 176.600 -0.109 0.000 0.984 597 E CA 0.735 57.104 56.400 -0.052 0.000 0.806 597 E CB -0.136 29.536 29.700 -0.046 0.000 0.750 597 E HN 0.400 nan 8.360 nan 0.000 0.458 598 L N 0.546 121.644 121.223 -0.207 0.000 2.027 598 L HA -0.129 4.211 4.340 0.000 0.000 0.206 598 L C 2.446 179.244 176.870 -0.119 0.000 1.074 598 L CA 1.085 55.785 54.840 -0.233 0.000 0.745 598 L CB -0.898 40.906 42.059 -0.424 0.000 0.898 598 L HN 0.247 nan 8.230 nan 0.000 0.433 599 L N -0.486 120.690 121.223 -0.078 0.000 2.013 599 L HA -0.203 4.137 4.340 0.000 0.000 0.212 599 L C 2.485 179.339 176.870 -0.028 0.000 1.073 599 L CA 1.653 56.474 54.840 -0.033 0.000 0.753 599 L CB -0.617 41.445 42.059 0.005 0.000 0.890 599 L HN -0.023 nan 8.230 nan 0.000 0.432 600 V N -0.550 119.349 119.914 -0.025 0.000 2.295 600 V HA -0.304 3.816 4.120 0.000 0.000 0.246 600 V C 2.568 178.648 176.094 -0.023 0.000 1.049 600 V CA 1.969 64.258 62.300 -0.018 0.000 1.024 600 V CB -0.532 31.285 31.823 -0.011 0.000 0.648 600 V HN 0.435 nan 8.190 nan 0.000 0.447 601 L N -0.961 120.241 121.223 -0.035 0.000 2.012 601 L HA -0.218 4.122 4.340 0.000 0.000 0.210 601 L C 2.429 179.282 176.870 -0.029 0.000 1.073 601 L CA 1.313 56.133 54.840 -0.033 0.000 0.748 601 L CB -0.555 41.475 42.059 -0.047 0.000 0.891 601 L HN 0.299 nan 8.230 nan 0.000 0.431 602 L N -0.701 120.500 121.223 -0.036 0.000 2.056 602 L HA -0.155 4.185 4.340 0.000 0.000 0.207 602 L C 2.592 179.449 176.870 -0.021 0.000 1.078 602 L CA 1.569 56.392 54.840 -0.028 0.000 0.749 602 L CB -0.832 41.207 42.059 -0.033 0.000 0.901 602 L HN 0.179 nan 8.230 nan 0.000 0.433 603 E N -0.619 119.567 120.200 -0.023 0.000 2.208 603 E HA -0.095 4.255 4.350 0.000 0.000 0.193 603 E C 1.934 178.523 176.600 -0.019 0.000 0.988 603 E CA 0.398 56.783 56.400 -0.025 0.000 0.828 603 E CB -0.264 29.419 29.700 -0.027 0.000 0.763 603 E HN 0.438 nan 8.360 nan 0.000 0.478 604 N N 1.072 119.766 118.700 -0.011 0.000 2.142 604 N HA -0.160 4.580 4.740 0.000 0.000 0.186 604 N C 1.785 177.299 175.510 0.006 0.000 1.023 604 N CA 1.025 54.074 53.050 -0.002 0.000 0.852 604 N CB -0.232 38.254 38.487 -0.001 0.000 0.998 604 N HN 0.161 nan 8.380 nan 0.000 0.424 605 E N 1.220 121.422 120.200 0.002 0.000 2.058 605 E HA -0.082 4.268 4.350 0.000 0.000 0.194 605 E C 1.808 178.424 176.600 0.026 0.000 0.997 605 E CA 1.197 57.603 56.400 0.011 0.000 0.801 605 E CB 0.073 29.774 29.700 0.002 0.000 0.746 605 E HN 0.133 nan 8.360 nan 0.000 0.450 606 R N -0.344 120.165 120.500 0.015 0.000 2.096 606 R HA -0.060 4.280 4.340 0.000 0.000 0.235 606 R C 2.409 178.727 176.300 0.030 0.000 1.127 606 R CA 1.667 57.781 56.100 0.023 0.000 0.968 606 R CB -0.996 29.296 30.300 -0.013 0.000 0.861 606 R HN 0.276 nan 8.270 nan 0.000 0.440 607 T N 2.080 116.634 114.554 0.000 0.000 2.777 607 T HA -0.020 4.330 4.350 0.000 0.000 0.266 607 T C 2.029 176.747 174.700 0.030 0.000 1.040 607 T CA 0.876 62.966 62.100 -0.017 0.000 1.141 607 T CB -0.112 68.741 68.868 -0.025 0.000 0.868 607 T HN 0.132 nan 8.240 nan 0.000 0.444 608 L N 0.898 122.168 121.223 0.078 0.000 2.083 608 L HA -0.099 4.241 4.340 0.000 0.000 0.209 608 L C 2.381 179.325 176.870 0.123 0.000 1.083 608 L CA 1.161 56.073 54.840 0.120 0.000 0.752 608 L CB -0.588 41.512 42.059 0.067 0.000 0.899 608 L HN 0.200 nan 8.230 nan 0.000 0.433 609 D N -0.317 120.166 120.400 0.138 0.000 2.224 609 D HA -0.173 4.467 4.640 0.000 0.000 0.205 609 D C 1.908 178.334 176.300 0.210 0.000 0.965 609 D CA 0.925 55.066 54.000 0.234 0.000 0.852 609 D CB -0.028 40.935 40.800 0.271 0.000 0.947 609 D HN 0.213 nan 8.370 nan 0.000 0.494 610 F N 2.064 121.974 119.950 -0.066 0.000 2.102 610 F HA -0.204 4.323 4.527 0.000 0.000 0.298 610 F C 2.322 177.980 175.800 -0.237 0.000 1.105 610 F CA 1.549 59.431 58.000 -0.197 0.000 1.239 610 F CB -0.347 38.495 39.000 -0.264 0.000 0.991 610 F HN 0.002 nan 8.300 nan 0.000 0.474 611 H N -0.442 118.509 119.070 -0.199 0.000 2.321 611 H HA -0.155 4.401 4.556 0.000 0.000 0.300 611 H C 2.024 177.151 175.328 -0.334 0.000 1.087 611 H CA 1.733 57.604 56.048 -0.294 0.000 1.319 611 H CB -0.874 28.796 29.762 -0.154 0.000 1.379 611 H HN 0.286 nan 8.280 nan 0.000 0.501 612 D N 0.327 120.697 120.400 -0.050 0.000 2.116 612 D HA -0.156 4.484 4.640 0.000 0.000 0.193 612 D C 2.438 178.607 176.300 -0.218 0.000 0.998 612 D CA 1.620 55.584 54.000 -0.060 0.000 0.836 612 D CB -0.178 40.703 40.800 0.135 0.000 0.951 612 D HN 0.213 nan 8.370 nan 0.000 0.449 613 S N -0.596 114.815 115.700 -0.483 0.000 2.368 613 S HA -0.136 4.334 4.470 0.000 0.000 0.225 613 S C 1.779 176.015 174.600 -0.607 0.000 1.030 613 S CA 1.229 58.872 58.200 -0.928 0.000 0.999 613 S CB -0.296 62.086 63.200 -1.364 0.000 0.844 613 S HN 0.251 nan 8.310 nan 0.000 0.459 614 N N 1.147 119.445 118.700 -0.670 0.000 2.166 614 N HA -0.053 4.687 4.740 0.000 0.000 0.186 614 N C 1.823 176.930 175.510 -0.673 0.000 1.019 614 N CA 1.386 53.991 53.050 -0.741 0.000 0.856 614 N CB -0.797 37.028 38.487 -1.104 0.000 0.993 614 N HN 0.306 nan 8.380 nan 0.000 0.426 615 V N 1.656 121.193 119.914 -0.629 0.000 2.261 615 V HA -0.224 3.896 4.120 0.000 0.000 0.246 615 V C 2.473 178.470 176.094 -0.163 0.000 1.047 615 V CA 1.557 63.615 62.300 -0.402 0.000 1.015 615 V CB -0.495 31.133 31.823 -0.324 0.000 0.642 615 V HN 0.227 nan 8.190 nan 0.000 0.446 616 K N 1.246 121.574 120.400 -0.121 0.000 2.020 616 K HA -0.211 4.109 4.320 0.000 0.000 0.212 616 K C 1.843 178.510 176.600 0.112 0.000 1.050 616 K CA 2.098 58.436 56.287 0.085 0.000 0.929 616 K CB -0.599 31.955 32.500 0.091 0.000 0.714 616 K HN 0.451 nan 8.250 nan 0.000 0.443 617 N N 0.383 119.059 118.700 -0.040 0.000 2.244 617 N HA -0.136 4.604 4.740 0.000 0.000 0.183 617 N C 1.597 177.120 175.510 0.022 0.000 1.016 617 N CA 1.177 54.217 53.050 -0.016 0.000 0.866 617 N CB -0.350 38.079 38.487 -0.097 0.000 0.980 617 N HN 0.200 nan 8.380 nan 0.000 0.430 618 L N 0.288 121.501 121.223 -0.017 0.000 2.046 618 L HA -0.132 4.208 4.340 0.000 0.000 0.208 618 L C 2.169 179.120 176.870 0.135 0.000 1.077 618 L CA 1.509 56.363 54.840 0.024 0.000 0.747 618 L CB -1.033 40.989 42.059 -0.061 0.000 0.896 618 L HN 0.112 nan 8.230 nan 0.000 0.432 619 Y N 0.564 120.924 120.300 0.100 0.000 2.114 619 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 619 Y C 2.474 178.507 175.900 0.221 0.000 1.143 619 Y CA 2.175 60.419 58.100 0.240 0.000 1.135 619 Y CB -0.157 38.511 38.460 0.347 0.000 0.980 619 Y HN 0.271 nan 8.280 nan 0.000 0.499 620 E N 0.578 120.921 120.200 0.237 0.000 2.160 620 E HA -0.242 4.108 4.350 0.000 0.000 0.195 620 E C 2.096 178.703 176.600 0.011 0.000 0.991 620 E CA 1.327 57.793 56.400 0.110 0.000 0.810 620 E CB -0.356 29.430 29.700 0.144 0.000 0.742 620 E HN 0.525 nan 8.360 nan 0.000 0.466 621 K N 0.901 121.313 120.400 0.022 0.000 2.148 621 K HA -0.085 4.235 4.320 0.000 0.000 0.204 621 K C 1.978 178.552 176.600 -0.044 0.000 1.050 621 K CA 0.848 57.139 56.287 0.007 0.000 0.942 621 K CB 0.239 32.761 32.500 0.036 0.000 0.724 621 K HN -0.056 nan 8.250 nan 0.000 0.446 622 V N 1.427 121.273 119.914 -0.114 0.000 2.446 622 V HA -0.151 3.969 4.120 0.000 0.000 0.244 622 V C 2.374 178.195 176.094 -0.455 0.000 1.039 622 V CA 1.532 63.666 62.300 -0.276 0.000 1.045 622 V CB -0.350 31.268 31.823 -0.341 0.000 0.681 622 V HN 0.369 nan 8.190 nan 0.000 0.459 623 K N 1.322 121.467 120.400 -0.425 0.000 2.044 623 K HA -0.236 4.084 4.320 0.000 0.000 0.210 623 K C 2.265 178.794 176.600 -0.117 0.000 1.049 623 K CA 2.174 58.307 56.287 -0.256 0.000 0.927 623 K CB -0.312 32.154 32.500 -0.056 0.000 0.713 623 K HN 0.598 nan 8.250 nan 0.000 0.443 624 S N 0.006 115.666 115.700 -0.067 0.000 2.507 624 S HA -0.122 4.348 4.470 0.000 0.000 0.235 624 S C 1.816 176.421 174.600 0.009 0.000 0.988 624 S CA 0.752 58.944 58.200 -0.014 0.000 0.944 624 S CB 0.005 63.203 63.200 -0.002 0.000 0.762 624 S HN 0.406 nan 8.310 nan 0.000 0.526 625 Q N 0.483 120.274 119.800 -0.014 0.000 2.107 625 Q HA 0.232 4.572 4.340 0.000 0.000 0.195 625 Q C 2.203 178.336 176.000 0.220 0.000 0.964 625 Q CA 0.909 56.776 55.803 0.106 0.000 0.833 625 Q CB -0.176 28.597 28.738 0.058 0.000 0.910 625 Q HN 0.530 nan 8.270 nan 0.000 0.465 626 L N 0.525 121.707 121.223 -0.068 0.000 1.994 626 L HA -0.187 4.153 4.340 0.000 0.000 0.208 626 L C 1.130 178.124 176.870 0.206 0.000 1.071 626 L CA 1.165 55.961 54.840 -0.073 0.000 0.745 626 L CB -0.530 41.259 42.059 -0.450 0.000 0.892 626 L HN 0.232 nan 8.230 nan 0.000 0.431 627 K N -1.176 119.310 120.400 0.144 0.000 2.075 627 K HA -0.293 4.027 4.320 0.000 0.000 0.144 627 K C 1.090 177.833 176.600 0.238 0.000 1.038 627 K CA 1.668 58.087 56.287 0.219 0.000 0.321 627 K CB -1.163 31.548 32.500 0.351 0.000 0.709 627 K HN 0.163 nan 8.250 nan 0.000 0.762 628 N N 1.464 120.354 118.700 0.317 0.000 2.446 628 N HA -0.009 4.731 4.740 0.000 0.000 0.179 628 N C 0.927 176.594 175.510 0.262 0.000 1.054 628 N CA 0.789 53.983 53.050 0.240 0.000 0.905 628 N CB -0.366 38.237 38.487 0.194 0.000 0.973 628 N HN 0.328 nan 8.380 nan 0.000 0.448 629 N N 0.311 119.126 118.700 0.192 0.000 2.571 629 N HA 0.063 4.803 4.740 0.000 0.000 0.189 629 N C 0.234 175.944 175.510 0.333 0.000 1.154 629 N CA -0.015 53.180 53.050 0.242 0.000 0.907 629 N CB 0.319 38.864 38.487 0.097 0.000 0.977 629 N HN 0.148 nan 8.380 nan 0.000 0.449 630 A N 0.971 123.899 122.820 0.179 0.000 2.599 630 A HA 0.513 4.833 4.320 0.000 0.000 0.290 630 A C -1.464 176.110 177.584 -0.017 0.000 1.101 630 A CA -0.895 51.017 52.037 -0.208 0.000 0.674 630 A CB 1.376 20.084 19.000 -0.486 0.000 1.277 630 A HN 0.151 nan 8.150 nan 0.000 0.419 631 K N 0.653 120.946 120.400 -0.178 0.000 2.378 631 K HA 0.625 4.945 4.320 0.000 0.000 0.252 631 K C -1.103 175.471 176.600 -0.045 0.000 0.931 631 K CA -0.515 55.775 56.287 0.005 0.000 0.794 631 K CB 2.166 34.688 32.500 0.037 0.000 1.181 631 K HN 0.555 nan 8.250 nan 0.000 0.425 632 E N 3.051 123.222 120.200 -0.049 0.000 2.029 632 E HA 0.032 4.382 4.350 0.000 0.000 0.276 632 E C 0.198 176.718 176.600 -0.133 0.000 1.163 632 E CA -0.280 55.995 56.400 -0.209 0.000 0.909 632 E CB 0.021 29.630 29.700 -0.152 0.000 1.046 632 E HN 0.543 nan 8.360 nan 0.000 0.406 633 I N 1.169 121.655 120.570 -0.140 0.000 3.684 633 I HA 0.218 4.388 4.170 0.000 0.000 0.304 633 I C 0.993 177.075 176.117 -0.058 0.000 1.278 633 I CA -0.048 61.210 61.300 -0.071 0.000 1.272 633 I CB -0.646 37.325 38.000 -0.049 0.000 1.029 633 I HN 0.510 nan 8.210 nan 0.000 0.458 634 G N 1.124 109.871 108.800 -0.088 0.000 2.603 634 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 634 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 634 G C 0.051 174.956 174.900 0.009 0.000 1.286 634 G CA -0.395 44.678 45.100 -0.045 0.000 0.871 634 G HN 0.398 nan 8.290 nan 0.000 0.568 635 N N -0.919 117.818 118.700 0.062 0.000 2.721 635 N HA 0.104 4.844 4.740 0.000 0.000 0.249 635 N C 1.730 177.310 175.510 0.116 0.000 1.072 635 N CA 3.103 56.207 53.050 0.090 0.000 0.710 635 N CB -0.908 37.627 38.487 0.080 0.000 0.993 635 N HN 2.676 nan 8.380 nan 0.000 0.547 636 G N -2.531 106.351 108.800 0.136 0.000 2.153 636 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 636 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 636 G C 0.432 175.557 174.900 0.376 0.000 0.994 636 G CA 0.403 45.672 45.100 0.281 0.000 0.698 636 G HN 0.636 nan 8.290 nan 0.000 0.521 637 C N -0.732 118.635 119.300 0.113 0.000 2.401 637 C HA 0.916 5.376 4.460 0.000 0.000 0.356 637 C C -0.171 174.684 174.990 -0.226 0.000 1.192 637 C CA -0.853 58.240 59.018 0.125 0.000 2.028 637 C CB 0.902 28.721 27.740 0.131 0.000 2.344 637 C HN 0.311 nan 8.230 nan 0.000 0.525 638 F N 0.433 120.407 119.950 0.039 0.000 2.557 638 F HA 0.382 4.909 4.527 0.000 0.000 0.316 638 F C 0.150 175.833 175.800 -0.194 0.000 1.141 638 F CA -0.536 57.382 58.000 -0.137 0.000 0.922 638 F CB 0.985 39.797 39.000 -0.313 0.000 1.194 638 F HN 0.515 nan 8.300 nan 0.000 0.443 639 E N 3.118 123.268 120.200 -0.083 0.000 2.081 639 E HA 0.304 4.654 4.350 0.000 0.000 0.281 639 E C -1.042 175.377 176.600 -0.302 0.000 0.986 639 E CA -0.636 55.693 56.400 -0.119 0.000 0.796 639 E CB 0.889 30.498 29.700 -0.151 0.000 1.085 639 E HN 0.316 nan 8.360 nan 0.000 0.398 640 F N 1.834 121.661 119.950 -0.204 0.000 2.529 640 F HA 0.028 4.555 4.527 0.000 0.000 0.365 640 F C 1.026 176.695 175.800 -0.218 0.000 1.102 640 F CA 0.276 58.152 58.000 -0.207 0.000 1.271 640 F CB 0.266 39.109 39.000 -0.262 0.000 1.120 640 F HN 0.610 nan 8.300 nan 0.000 0.579 641 Y N 0.073 120.542 120.300 0.282 0.000 2.448 641 Y HA -0.058 4.492 4.550 0.000 0.000 0.289 641 Y C 1.374 177.419 175.900 0.241 0.000 1.114 641 Y CA 0.309 58.534 58.100 0.208 0.000 1.235 641 Y CB -0.032 38.523 38.460 0.158 0.000 1.045 641 Y HN 0.504 nan 8.280 nan 0.000 0.554 642 H N -1.282 117.951 119.070 0.272 0.000 2.630 642 H HA 0.419 4.975 4.556 0.000 0.000 0.343 642 H C -0.574 174.830 175.328 0.127 0.000 1.232 642 H CA -1.159 54.994 56.048 0.175 0.000 1.294 642 H CB 0.633 30.487 29.762 0.153 0.000 1.746 642 H HN -0.246 nan 8.280 nan 0.000 0.593 643 K N 0.724 121.103 120.400 -0.034 0.000 2.276 643 K HA 0.216 4.536 4.320 0.000 0.000 0.283 643 K C -0.710 175.696 176.600 -0.324 0.000 1.044 643 K CA -0.374 55.812 56.287 -0.169 0.000 0.944 643 K CB 0.793 33.259 32.500 -0.057 0.000 1.012 643 K HN 0.608 nan 8.250 nan 0.000 0.472 644 C N 5.872 124.894 119.300 -0.463 0.000 2.437 644 C HA 0.183 4.643 4.460 0.000 0.000 0.307 644 C C 0.071 174.869 174.990 -0.320 0.000 1.093 644 C CA -0.883 57.828 59.018 -0.511 0.000 1.463 644 C CB -1.063 25.985 27.740 -1.153 0.000 1.926 644 C HN 0.881 nan 8.230 nan 0.000 0.420 645 D N 2.931 123.230 120.400 -0.169 0.000 2.380 645 D HA -0.035 4.605 4.640 0.000 0.000 0.254 645 D C 0.914 177.163 176.300 -0.085 0.000 1.288 645 D CA -0.134 53.802 54.000 -0.105 0.000 1.008 645 D CB 0.447 41.211 40.800 -0.060 0.000 1.099 645 D HN 0.654 nan 8.370 nan 0.000 0.537 646 N N -0.692 117.982 118.700 -0.043 0.000 2.166 646 N HA -0.176 4.564 4.740 0.000 0.000 0.186 646 N C 1.531 177.011 175.510 -0.051 0.000 1.019 646 N CA 0.678 53.709 53.050 -0.031 0.000 0.856 646 N CB 0.079 38.560 38.487 -0.011 0.000 0.993 646 N HN 0.433 nan 8.380 nan 0.000 0.426 647 E N 0.862 121.040 120.200 -0.038 0.000 2.106 647 E HA -0.140 4.210 4.350 0.000 0.000 0.192 647 E C 2.039 178.626 176.600 -0.021 0.000 0.984 647 E CA 0.473 56.856 56.400 -0.028 0.000 0.806 647 E CB -0.361 29.329 29.700 -0.016 0.000 0.750 647 E HN 0.327 nan 8.360 nan 0.000 0.458 648 C N 0.322 119.607 119.300 -0.024 0.000 2.457 648 C HA -0.016 4.444 4.460 0.000 0.000 0.278 648 C C 2.592 177.572 174.990 -0.017 0.000 1.309 648 C CA 0.375 59.401 59.018 0.014 0.000 1.735 648 C CB -0.828 26.916 27.740 0.007 0.000 1.992 648 C HN 0.374 nan 8.230 nan 0.000 0.493 649 M N 0.691 120.230 119.600 -0.102 0.000 2.149 649 M HA -0.106 4.374 4.480 0.000 0.000 0.261 649 M C 1.962 178.171 176.300 -0.151 0.000 1.064 649 M CA 1.673 56.886 55.300 -0.144 0.000 1.102 649 M CB -1.524 30.990 32.600 -0.144 0.000 1.369 649 M HN 0.470 nan 8.290 nan 0.000 0.408 650 E N 0.666 120.795 120.200 -0.118 0.000 2.150 650 E HA -0.109 4.241 4.350 0.000 0.000 0.193 650 E C 1.941 178.502 176.600 -0.065 0.000 0.985 650 E CA 1.687 58.021 56.400 -0.111 0.000 0.814 650 E CB -0.138 29.518 29.700 -0.073 0.000 0.752 650 E HN 0.517 nan 8.360 nan 0.000 0.466 651 S N -1.065 114.633 115.700 -0.003 0.000 2.442 651 S HA -0.105 4.365 4.470 0.000 0.000 0.236 651 S C 1.970 176.614 174.600 0.074 0.000 1.007 651 S CA 1.126 59.363 58.200 0.061 0.000 0.965 651 S CB -0.329 62.951 63.200 0.133 0.000 0.773 651 S HN 0.122 nan 8.310 nan 0.000 0.504 652 V N 2.008 121.921 119.914 -0.000 0.000 2.446 652 V HA 0.025 4.145 4.120 0.000 0.000 0.244 652 V C 2.839 178.809 176.094 -0.207 0.000 1.039 652 V CA 1.413 63.661 62.300 -0.086 0.000 1.045 652 V CB -0.664 31.066 31.823 -0.154 0.000 0.681 652 V HN 0.432 nan 8.190 nan 0.000 0.459 653 R N 1.950 122.230 120.500 -0.367 0.000 2.105 653 R HA -0.143 4.197 4.340 0.000 0.000 0.239 653 R C 1.213 177.455 176.300 -0.096 0.000 1.135 653 R CA 1.779 57.551 56.100 -0.546 0.000 0.967 653 R CB -0.384 29.628 30.300 -0.479 0.000 0.861 653 R HN 0.781 nan 8.270 nan 0.000 0.442 654 N N -0.857 117.819 118.700 -0.039 0.000 2.380 654 N HA 0.113 4.853 4.740 0.000 0.000 0.255 654 N C 0.211 175.749 175.510 0.047 0.000 1.158 654 N CA 0.286 53.355 53.050 0.032 0.000 0.878 654 N CB 0.862 39.365 38.487 0.026 0.000 1.138 654 N HN 0.146 nan 8.380 nan 0.000 0.509 655 G N 0.495 109.325 108.800 0.050 0.000 2.421 655 G HA2 -0.316 3.644 3.960 0.000 0.000 0.300 655 G HA3 -0.316 3.644 3.960 0.000 0.000 0.300 655 G C 0.554 175.501 174.900 0.078 0.000 0.974 655 G CA 1.079 46.221 45.100 0.069 0.000 1.062 655 G HN 0.743 nan 8.290 nan 0.000 0.514 656 T N -3.577 111.031 114.554 0.090 0.000 3.170 656 T HA 0.335 4.685 4.350 0.000 0.000 0.288 656 T C 0.616 175.380 174.700 0.107 0.000 0.992 656 T CA -0.130 62.015 62.100 0.076 0.000 0.909 656 T CB 0.245 69.142 68.868 0.047 0.000 1.133 656 T HN 0.782 nan 8.240 nan 0.000 0.530 657 Y N 3.002 123.317 120.300 0.024 0.000 2.811 657 Y HA 0.246 4.796 4.550 0.000 0.000 0.334 657 Y C 0.072 176.010 175.900 0.064 0.000 1.247 657 Y CA -0.430 57.699 58.100 0.048 0.000 1.526 657 Y CB 0.299 38.795 38.460 0.060 0.000 1.284 657 Y HN 0.148 nan 8.280 nan 0.000 0.586 658 D N 6.195 126.235 120.400 -0.601 0.000 2.359 658 D HA 0.034 4.674 4.640 0.000 0.000 0.230 658 D C -0.308 175.482 176.300 -0.851 0.000 1.118 658 D CA -0.182 53.522 54.000 -0.494 0.000 0.844 658 D CB 0.038 40.674 40.800 -0.274 0.000 1.059 658 D HN 0.606 nan 8.370 nan 0.000 0.493 659 Y N 0.000 119.951 120.300 -0.581 0.000 2.660 659 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 659 Y CA 0.000 57.883 58.100 -0.361 0.000 1.940 659 Y CB 0.000 38.385 38.460 -0.126 0.000 1.050 659 Y HN 0.000 nan 8.280 nan 0.000 0.758