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_I 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 3.985 3.960 0.042 0.000 0.244 501 G C 0.000 174.887 174.900 -0.022 0.000 0.946 501 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 502 L N 0.188 121.398 121.223 -0.021 0.000 2.275 502 L HA 0.386 4.751 4.340 0.042 0.000 0.215 502 L C 1.457 178.090 176.870 -0.394 0.000 1.119 502 L CA 1.682 56.410 54.840 -0.188 0.000 0.790 502 L CB -0.352 41.581 42.059 -0.210 0.000 0.919 502 L HN 0.227 nan 8.230 nan 0.000 0.443 503 F N -1.083 118.852 119.950 -0.026 0.000 2.654 503 F HA 0.403 4.955 4.527 0.042 0.000 0.303 503 F C 1.765 177.566 175.800 0.002 0.000 1.099 503 F CA 0.202 58.196 58.000 -0.010 0.000 1.270 503 F CB -0.174 38.810 39.000 -0.026 0.000 1.024 503 F HN 0.032 nan 8.300 nan 0.000 0.548 504 G N 0.691 109.538 108.800 0.077 0.000 2.187 504 G HA2 -0.335 3.650 3.960 0.042 0.000 0.261 504 G HA3 -0.335 3.650 3.960 0.042 0.000 0.261 504 G C 1.068 175.912 174.900 -0.093 0.000 1.000 504 G CA 0.633 45.760 45.100 0.044 0.000 0.718 504 G HN 0.571 nan 8.290 nan 0.000 0.519 505 A N -0.730 121.942 122.820 -0.246 0.000 1.941 505 A HA 0.615 4.960 4.320 0.042 0.000 0.214 505 A C 1.419 178.647 177.584 -0.594 0.000 1.368 505 A CA 1.042 52.628 52.037 -0.751 0.000 0.651 505 A CB 0.076 18.759 19.000 -0.528 0.000 1.064 505 A HN 1.024 nan 8.150 nan 0.000 0.492 506 I N 0.414 120.774 120.570 -0.350 0.000 2.668 506 I HA 0.364 4.559 4.170 0.042 0.000 0.285 506 I C 1.476 177.459 176.117 -0.223 0.000 1.168 506 I CA 0.331 61.466 61.300 -0.276 0.000 1.424 506 I CB -0.710 37.176 38.000 -0.189 0.000 1.377 506 I HN 1.377 nan 8.210 nan 0.000 0.560 507 A N 3.394 126.083 122.820 -0.218 0.000 3.153 507 A HA -0.181 4.164 4.320 0.042 0.000 0.265 507 A C 1.394 178.888 177.584 -0.149 0.000 1.212 507 A CA 1.314 53.257 52.037 -0.157 0.000 1.018 507 A CB -1.946 16.987 19.000 -0.112 0.000 1.130 507 A HN 1.598 nan 8.150 nan 0.000 0.873 508 G N -1.126 107.543 108.800 -0.217 0.000 3.157 508 G HA2 0.467 4.453 3.960 0.042 0.000 0.206 508 G HA3 0.467 4.453 3.960 0.042 0.000 0.206 508 G C 0.818 175.623 174.900 -0.157 0.000 1.903 508 G CA 0.360 45.360 45.100 -0.168 0.000 0.771 508 G HN 1.066 nan 8.290 nan 0.000 0.750 509 F N 0.644 120.513 119.950 -0.134 0.000 2.367 509 F HA 0.332 4.884 4.527 0.042 0.000 0.298 509 F C 0.997 176.687 175.800 -0.183 0.000 1.094 509 F CA -0.643 57.261 58.000 -0.160 0.000 1.409 509 F CB -0.606 38.274 39.000 -0.199 0.000 1.064 509 F HN -0.099 nan 8.300 nan 0.000 0.528 510 I N 2.314 122.485 120.570 -0.664 0.000 2.269 510 I HA 0.125 4.320 4.170 0.042 0.000 0.293 510 I C 1.163 177.109 176.117 -0.285 0.000 1.106 510 I CA -0.829 60.228 61.300 -0.406 0.000 1.248 510 I CB -0.451 37.226 38.000 -0.538 0.000 1.444 510 I HN 0.316 nan 8.210 nan 0.000 0.497 511 E N 2.962 123.072 120.200 -0.150 0.000 2.153 511 E HA 0.004 4.379 4.350 0.042 0.000 0.194 511 E C 1.331 177.862 176.600 -0.115 0.000 0.988 511 E CA 1.107 57.441 56.400 -0.109 0.000 0.811 511 E CB 0.287 29.957 29.700 -0.050 0.000 0.746 511 E HN 0.855 nan 8.360 nan 0.000 0.466 512 G N -0.741 107.985 108.800 -0.123 0.000 2.798 512 G HA2 0.550 4.536 3.960 0.042 0.000 0.286 512 G HA3 0.550 4.536 3.960 0.042 0.000 0.286 512 G C -0.776 173.999 174.900 -0.209 0.000 1.389 512 G CA -0.307 44.725 45.100 -0.115 0.000 0.894 512 G HN 0.162 nan 8.290 nan 0.000 0.488 513 G N -1.649 107.054 108.800 -0.163 0.000 2.491 513 G HA2 0.530 4.515 3.960 0.042 0.000 0.327 513 G HA3 0.530 4.515 3.960 0.042 0.000 0.327 513 G C -1.249 173.624 174.900 -0.046 0.000 1.189 513 G CA -0.636 44.325 45.100 -0.233 0.000 0.956 513 G HN 0.387 nan 8.290 nan 0.000 0.491 514 W N 1.348 122.623 121.300 -0.043 0.000 2.294 514 W HA 0.342 5.027 4.660 0.042 0.000 0.314 514 W C 1.229 177.643 176.519 -0.174 0.000 1.044 514 W CA -1.038 56.244 57.345 -0.105 0.000 1.284 514 W CB 0.651 30.049 29.460 -0.104 0.000 1.231 514 W HN 0.691 nan 8.180 nan 0.000 0.419 515 T N -1.416 113.165 114.554 0.045 0.000 3.035 515 T HA -0.039 4.336 4.350 0.042 0.000 0.268 515 T C 1.818 176.440 174.700 -0.130 0.000 1.109 515 T CA 1.292 63.374 62.100 -0.029 0.000 1.119 515 T CB 0.053 68.912 68.868 -0.015 0.000 0.900 515 T HN 0.422 nan 8.240 nan 0.000 0.503 516 G N 0.734 109.340 108.800 -0.323 0.000 2.572 516 G HA2 0.127 4.113 3.960 0.042 0.000 0.216 516 G HA3 0.127 4.113 3.960 0.042 0.000 0.216 516 G C 0.692 175.176 174.900 -0.694 0.000 1.133 516 G CA -0.222 44.504 45.100 -0.623 0.000 0.791 516 G HN 0.570 nan 8.290 nan 0.000 0.538 517 M N 2.692 122.005 119.600 -0.479 0.000 2.664 517 M HA 0.252 4.758 4.480 0.042 0.000 0.332 517 M C 1.438 177.734 176.300 -0.007 0.000 1.354 517 M CA -0.480 54.761 55.300 -0.099 0.000 1.399 517 M CB 0.523 33.260 32.600 0.228 0.000 1.224 517 M HN 0.102 nan 8.290 nan 0.000 0.479 518 I N -0.442 120.119 120.570 -0.015 0.000 3.603 518 I HA 0.094 4.289 4.170 0.042 0.000 0.297 518 I C 1.082 177.195 176.117 -0.005 0.000 1.269 518 I CA 0.652 61.946 61.300 -0.010 0.000 1.361 518 I CB -0.910 37.081 38.000 -0.016 0.000 1.063 518 I HN 0.748 nan 8.210 nan 0.000 0.448 519 D N 0.384 120.795 120.400 0.018 0.000 2.395 519 D HA 0.487 5.152 4.640 0.042 0.000 0.226 519 D C 0.824 177.109 176.300 -0.025 0.000 1.146 519 D CA 0.709 54.709 54.000 0.001 0.000 0.830 519 D CB 0.227 41.046 40.800 0.031 0.000 0.958 519 D HN 0.774 nan 8.370 nan 0.000 0.501 520 G N -1.044 107.728 108.800 -0.047 0.000 2.320 520 G HA2 0.092 4.077 3.960 0.042 0.000 0.297 520 G HA3 0.092 4.077 3.960 0.042 0.000 0.297 520 G C -0.894 173.974 174.900 -0.052 0.000 1.344 520 G CA -0.767 44.268 45.100 -0.109 0.000 0.851 520 G HN -0.036 nan 8.290 nan 0.000 0.567 521 W N -0.247 120.869 121.300 -0.306 0.000 2.526 521 W HA 0.325 5.010 4.660 0.041 0.000 0.294 521 W C 0.563 176.771 176.519 -0.519 0.000 1.181 521 W CA 0.581 57.601 57.345 -0.543 0.000 1.373 521 W CB -0.345 28.551 29.460 -0.940 0.000 1.112 521 W HN 0.439 nan 8.180 nan 0.000 0.545 522 Y N -0.671 119.738 120.300 0.181 0.000 2.524 522 Y HA 0.728 5.303 4.550 0.042 0.000 0.344 522 Y C 0.790 176.700 175.900 0.017 0.000 1.012 522 Y CA -0.604 57.510 58.100 0.023 0.000 1.068 522 Y CB 1.544 39.987 38.460 -0.029 0.000 1.249 522 Y HN -0.107 nan 8.280 nan 0.000 0.468 523 G N 0.121 108.982 108.800 0.102 0.000 2.428 523 G HA2 0.459 4.445 3.960 0.042 0.000 0.305 523 G HA3 0.459 4.445 3.960 0.042 0.000 0.305 523 G C -2.386 172.531 174.900 0.029 0.000 1.260 523 G CA -0.889 44.232 45.100 0.034 0.000 0.853 523 G HN 0.435 nan 8.290 nan 0.000 0.480 524 Y N -1.661 118.972 120.300 0.556 0.000 2.602 524 Y HA 0.706 5.282 4.550 0.042 0.000 0.342 524 Y C 0.936 177.069 175.900 0.388 0.000 1.029 524 Y CA -0.513 57.907 58.100 0.532 0.000 1.080 524 Y CB 2.341 40.998 38.460 0.329 0.000 1.284 524 Y HN 0.794 nan 8.280 nan 0.000 0.485 525 H N -0.256 118.966 119.070 0.254 0.000 2.336 525 H HA 0.146 4.727 4.556 0.042 0.000 0.307 525 H C -0.464 174.770 175.328 -0.157 0.000 1.056 525 H CA 1.513 57.387 56.048 -0.290 0.000 1.471 525 H CB 0.316 29.683 29.762 -0.659 0.000 1.502 525 H HN 0.713 nan 8.280 nan 0.000 0.630 526 H N -0.001 119.030 119.070 -0.065 0.000 4.495 526 H HA -0.196 4.385 4.556 0.042 0.000 0.273 526 H C -1.154 174.028 175.328 -0.244 0.000 0.601 526 H CA 0.659 56.652 56.048 -0.091 0.000 0.743 526 H CB -1.060 28.655 29.762 -0.078 0.000 1.073 526 H HN 0.642 nan 8.280 nan 0.000 0.311 527 Q N 4.008 123.813 119.800 0.007 0.000 2.263 527 Q HA 0.446 4.811 4.340 0.042 0.000 0.262 527 Q C -1.414 174.628 176.000 0.070 0.000 0.984 527 Q CA -0.786 54.986 55.803 -0.052 0.000 0.813 527 Q CB 1.543 30.274 28.738 -0.011 0.000 1.299 527 Q HN 0.651 nan 8.270 nan 0.000 0.428 528 N N 0.709 119.441 118.700 0.054 0.000 2.815 528 N HA 0.192 4.957 4.740 0.042 0.000 0.315 528 N C -0.034 175.486 175.510 0.016 0.000 1.320 528 N CA -0.260 52.816 53.050 0.044 0.000 0.846 528 N CB 1.127 39.646 38.487 0.054 0.000 1.344 528 N HN 0.750 nan 8.380 nan 0.000 0.593 529 E N -0.624 119.581 120.200 0.010 0.000 2.478 529 E HA -0.019 4.356 4.350 0.042 0.000 0.194 529 E C -0.011 176.590 176.600 0.002 0.000 1.045 529 E CA 0.694 57.097 56.400 0.006 0.000 0.868 529 E CB -0.035 29.669 29.700 0.006 0.000 0.885 529 E HN 0.461 nan 8.360 nan 0.000 0.505 530 Q N 0.955 120.757 119.800 0.004 0.000 2.320 530 Q HA 0.267 4.632 4.340 0.042 0.000 0.201 530 Q C 0.437 176.442 176.000 0.008 0.000 0.910 530 Q CA 0.190 55.995 55.803 0.004 0.000 0.946 530 Q CB 1.142 29.880 28.738 -0.001 0.000 1.062 530 Q HN 0.406 nan 8.270 nan 0.000 0.503 531 G N 0.656 109.455 108.800 -0.001 0.000 2.384 531 G HA2 -0.090 3.895 3.960 0.042 0.000 0.204 531 G HA3 -0.090 3.895 3.960 0.042 0.000 0.204 531 G C -0.610 174.234 174.900 -0.094 0.000 1.237 531 G CA -0.445 44.637 45.100 -0.032 0.000 1.060 531 G HN 0.426 nan 8.290 nan 0.000 0.514 532 S N -1.791 113.784 115.700 -0.210 0.000 2.752 532 S HA 1.101 5.597 4.470 0.042 0.000 0.284 532 S C 0.156 174.379 174.600 -0.629 0.000 1.189 532 S CA 0.450 58.310 58.200 -0.565 0.000 0.835 532 S CB 1.454 64.377 63.200 -0.462 0.000 1.192 532 S HN 3.063 nan 8.310 nan 0.000 0.506 533 G N -0.766 107.406 108.800 -1.047 0.000 2.361 533 G HA2 0.386 4.371 3.960 0.042 0.000 0.305 533 G HA3 0.386 4.371 3.960 0.042 0.000 0.305 533 G C -2.138 172.347 174.900 -0.691 0.000 1.367 533 G CA -0.977 43.728 45.100 -0.658 0.000 0.951 533 G HN 0.733 nan 8.290 nan 0.000 0.615 534 Y N -0.160 120.068 120.300 -0.121 0.000 2.403 534 Y HA 0.741 5.316 4.550 0.042 0.000 0.323 534 Y C 0.830 176.795 175.900 0.108 0.000 1.226 534 Y CA 0.298 58.400 58.100 0.003 0.000 1.235 534 Y CB 2.154 40.639 38.460 0.042 0.000 1.248 534 Y HN 1.201 nan 8.280 nan 0.000 0.489 535 A N 0.807 123.854 122.820 0.378 0.000 2.512 535 A HA 0.732 5.077 4.320 0.042 0.000 0.294 535 A C -1.224 176.590 177.584 0.382 0.000 1.054 535 A CA -0.519 51.713 52.037 0.325 0.000 0.756 535 A CB 0.294 19.466 19.000 0.288 0.000 1.293 535 A HN 0.926 nan 8.150 nan 0.000 0.395 536 A N 1.481 124.466 122.820 0.276 0.000 2.371 536 A HA 0.562 4.907 4.320 0.042 0.000 0.257 536 A C -0.018 177.726 177.584 0.267 0.000 1.089 536 A CA 0.101 52.280 52.037 0.236 0.000 0.794 536 A CB 0.136 19.217 19.000 0.134 0.000 1.029 536 A HN 0.902 nan 8.150 nan 0.000 0.488 537 D N 0.991 121.539 120.400 0.248 0.000 2.336 537 D HA 0.233 4.898 4.640 0.042 0.000 0.249 537 D C 0.988 177.407 176.300 0.198 0.000 1.213 537 D CA -0.236 53.937 54.000 0.289 0.000 0.870 537 D CB 0.689 41.629 40.800 0.233 0.000 1.076 537 D HN 0.386 nan 8.370 nan 0.000 0.483 538 Q N 3.120 123.018 119.800 0.165 0.000 2.119 538 Q HA -0.139 4.226 4.340 0.042 0.000 0.201 538 Q C 1.575 177.641 176.000 0.109 0.000 0.972 538 Q CA 1.069 56.936 55.803 0.107 0.000 0.847 538 Q CB -0.103 28.682 28.738 0.079 0.000 0.903 538 Q HN 0.575 nan 8.270 nan 0.000 0.433 539 K N 0.404 120.880 120.400 0.128 0.000 1.991 539 K HA -0.140 4.205 4.320 0.042 0.000 0.212 539 K C 2.204 178.892 176.600 0.148 0.000 1.049 539 K CA 1.794 58.153 56.287 0.119 0.000 0.932 539 K CB -0.006 32.562 32.500 0.113 0.000 0.717 539 K HN 0.272 nan 8.250 nan 0.000 0.441 540 S N -0.276 115.538 115.700 0.190 0.000 2.383 540 S HA -0.108 4.387 4.470 0.042 0.000 0.227 540 S C 2.039 176.861 174.600 0.370 0.000 1.026 540 S CA 1.666 60.020 58.200 0.257 0.000 0.981 540 S CB -0.676 62.671 63.200 0.245 0.000 0.818 540 S HN 0.254 nan 8.310 nan 0.000 0.472 541 T N 1.988 116.712 114.554 0.284 0.000 2.684 541 T HA -0.138 4.237 4.350 0.042 0.000 0.267 541 T C 1.975 176.733 174.700 0.096 0.000 1.036 541 T CA 1.844 64.019 62.100 0.125 0.000 1.148 541 T CB -0.526 68.322 68.868 -0.034 0.000 0.863 541 T HN 0.449 nan 8.240 nan 0.000 0.436 542 Q N 1.281 121.125 119.800 0.074 0.000 2.124 542 Q HA -0.065 4.301 4.340 0.042 0.000 0.202 542 Q C 2.129 178.197 176.000 0.114 0.000 0.977 542 Q CA 1.386 57.218 55.803 0.048 0.000 0.850 542 Q CB -0.429 28.333 28.738 0.039 0.000 0.901 542 Q HN 0.358 nan 8.270 nan 0.000 0.429 543 N N -0.106 118.695 118.700 0.168 0.000 2.084 543 N HA -0.130 4.635 4.740 0.042 0.000 0.190 543 N C 1.489 177.182 175.510 0.306 0.000 1.030 543 N CA 1.576 54.747 53.050 0.201 0.000 0.849 543 N CB -0.626 37.976 38.487 0.191 0.000 1.012 543 N HN 0.380 nan 8.380 nan 0.000 0.423 544 A N 1.191 124.270 122.820 0.433 0.000 1.883 544 A HA -0.128 4.217 4.320 0.042 0.000 0.217 544 A C 2.675 180.627 177.584 0.613 0.000 1.186 544 A CA 1.562 54.000 52.037 0.668 0.000 0.624 544 A CB -0.977 18.518 19.000 0.826 0.000 0.822 544 A HN 0.147 nan 8.150 nan 0.000 0.444 545 I N 0.615 121.418 120.570 0.388 0.000 2.194 545 I HA -0.258 3.937 4.170 0.042 0.000 0.246 545 I C 2.286 178.495 176.117 0.152 0.000 1.093 545 I CA 2.025 63.406 61.300 0.135 0.000 1.355 545 I CB -1.549 36.347 38.000 -0.173 0.000 1.046 545 I HN 0.494 nan 8.210 nan 0.000 0.413 546 D N 0.580 121.061 120.400 0.135 0.000 2.097 546 D HA -0.098 4.567 4.640 0.042 0.000 0.195 546 D C 2.360 178.715 176.300 0.091 0.000 0.989 546 D CA 1.655 55.711 54.000 0.094 0.000 0.827 546 D CB -0.900 39.949 40.800 0.082 0.000 0.966 546 D HN 0.490 nan 8.370 nan 0.000 0.456 547 G N 0.901 109.776 108.800 0.124 0.000 2.433 547 G HA2 -0.243 3.742 3.960 0.042 0.000 0.216 547 G HA3 -0.243 3.742 3.960 0.042 0.000 0.216 547 G C 1.977 176.855 174.900 -0.038 0.000 1.186 547 G CA 0.964 46.072 45.100 0.013 0.000 0.779 547 G HN 0.239 nan 8.290 nan 0.000 0.543 548 I N 1.037 121.645 120.570 0.063 0.000 2.286 548 I HA -0.134 4.061 4.170 0.042 0.000 0.248 548 I C 3.208 179.369 176.117 0.073 0.000 1.115 548 I CA 1.870 63.211 61.300 0.068 0.000 1.392 548 I CB -1.381 36.776 38.000 0.261 0.000 1.065 548 I HN 0.312 nan 8.210 nan 0.000 0.418 549 T N -0.884 113.725 114.554 0.091 0.000 2.746 549 T HA -0.217 4.158 4.350 0.042 0.000 0.267 549 T C 2.174 176.889 174.700 0.025 0.000 1.039 549 T CA 1.914 64.048 62.100 0.057 0.000 1.142 549 T CB -0.417 68.479 68.868 0.046 0.000 0.866 549 T HN 0.489 nan 8.240 nan 0.000 0.444 550 S N 0.379 116.086 115.700 0.011 0.000 2.368 550 S HA -0.131 4.365 4.470 0.042 0.000 0.225 550 S C 2.070 176.659 174.600 -0.018 0.000 1.030 550 S CA 1.594 59.790 58.200 -0.006 0.000 0.999 550 S CB -0.246 62.946 63.200 -0.014 0.000 0.844 550 S HN 0.489 nan 8.310 nan 0.000 0.459 551 K N 0.383 120.760 120.400 -0.037 0.000 2.009 551 K HA -0.095 4.250 4.320 0.042 0.000 0.210 551 K C 1.908 178.498 176.600 -0.017 0.000 1.049 551 K CA 1.865 58.123 56.287 -0.047 0.000 0.929 551 K CB -0.379 32.071 32.500 -0.084 0.000 0.714 551 K HN 0.253 nan 8.250 nan 0.000 0.440 552 V N 2.078 121.993 119.914 0.001 0.000 2.343 552 V HA -0.273 3.872 4.120 0.042 0.000 0.247 552 V C 1.993 178.091 176.094 0.007 0.000 1.051 552 V CA 1.996 64.303 62.300 0.012 0.000 1.036 552 V CB -0.716 31.125 31.823 0.029 0.000 0.654 552 V HN 0.413 nan 8.190 nan 0.000 0.451 553 N N 0.344 119.048 118.700 0.006 0.000 2.069 553 N HA -0.136 4.630 4.740 0.042 0.000 0.191 553 N C 2.118 177.629 175.510 0.001 0.000 1.031 553 N CA 1.814 54.866 53.050 0.003 0.000 0.852 553 N CB -0.553 37.936 38.487 0.004 0.000 1.018 553 N HN 0.417 nan 8.380 nan 0.000 0.423 554 S N 0.464 116.162 115.700 -0.002 0.000 2.353 554 S HA -0.087 4.408 4.470 0.042 0.000 0.222 554 S C 2.260 176.863 174.600 0.005 0.000 1.035 554 S CA 1.077 59.277 58.200 -0.000 0.000 1.025 554 S CB -0.444 62.752 63.200 -0.007 0.000 0.902 554 S HN 0.101 nan 8.310 nan 0.000 0.440 555 V N 1.450 121.366 119.914 0.003 0.000 2.343 555 V HA -0.157 3.988 4.120 0.042 0.000 0.247 555 V C 2.366 178.462 176.094 0.005 0.000 1.051 555 V CA 1.468 63.773 62.300 0.010 0.000 1.036 555 V CB -0.734 31.094 31.823 0.008 0.000 0.654 555 V HN 0.430 nan 8.190 nan 0.000 0.451 556 I N 0.035 120.604 120.570 -0.002 0.000 2.353 556 I HA -0.101 4.094 4.170 0.042 0.000 0.248 556 I C 2.374 178.482 176.117 -0.015 0.000 1.119 556 I CA 1.639 62.933 61.300 -0.011 0.000 1.417 556 I CB -0.645 37.350 38.000 -0.008 0.000 1.078 556 I HN 0.734 nan 8.210 nan 0.000 0.421 557 E N -0.624 119.572 120.200 -0.007 0.000 2.465 557 E HA -0.040 4.335 4.350 0.042 0.000 0.209 557 E C 1.793 178.392 176.600 -0.002 0.000 0.951 557 E CA -0.095 56.300 56.400 -0.007 0.000 0.997 557 E CB 0.140 29.838 29.700 -0.004 0.000 1.025 557 E HN 0.312 nan 8.360 nan 0.000 0.500 558 K N 0.792 121.195 120.400 0.006 0.000 2.439 558 K HA 0.001 4.346 4.320 0.042 0.000 0.197 558 K C 0.915 177.528 176.600 0.023 0.000 1.041 558 K CA 0.159 56.456 56.287 0.017 0.000 0.970 558 K CB -0.361 32.153 32.500 0.024 0.000 0.773 558 K HN 0.229 nan 8.250 nan 0.000 0.479 559 M N 2.453 122.058 119.600 0.008 0.000 2.364 559 M HA -0.014 4.491 4.480 0.042 0.000 0.342 559 M C -0.278 176.009 176.300 -0.020 0.000 1.601 559 M CA -0.109 55.185 55.300 -0.010 0.000 1.156 559 M CB -0.216 32.345 32.600 -0.065 0.000 1.912 559 M HN -0.089 nan 8.290 nan 0.000 0.460 560 N N 2.945 121.646 118.700 0.002 0.000 2.529 560 N HA 0.404 5.169 4.740 0.042 0.000 0.278 560 N C -1.323 174.168 175.510 -0.032 0.000 1.146 560 N CA -0.059 52.990 53.050 -0.002 0.000 0.980 560 N CB 1.009 39.510 38.487 0.023 0.000 1.124 560 N HN 0.718 nan 8.380 nan 0.000 0.458 561 T N 2.549 117.085 114.554 -0.030 0.000 2.937 561 T HA 0.265 4.640 4.350 0.042 0.000 0.297 561 T C -1.597 173.094 174.700 -0.014 0.000 0.991 561 T CA -0.692 61.378 62.100 -0.051 0.000 0.990 561 T CB 0.483 69.308 68.868 -0.073 0.000 0.991 561 T HN 0.431 nan 8.240 nan 0.000 0.440 562 Q N 3.056 122.845 119.800 -0.018 0.000 2.256 562 Q HA 0.346 4.711 4.340 0.042 0.000 0.257 562 Q C -0.557 175.470 176.000 0.046 0.000 0.936 562 Q CA -0.613 55.208 55.803 0.030 0.000 0.903 562 Q CB 2.027 30.777 28.738 0.021 0.000 1.263 562 Q HN 0.755 nan 8.270 nan 0.000 0.440 563 F N 2.104 122.038 119.950 -0.027 0.000 2.571 563 F HA 0.049 4.598 4.527 0.036 0.000 0.384 563 F C -0.336 175.453 175.800 -0.020 0.000 1.058 563 F CA 0.927 58.912 58.000 -0.024 0.000 1.200 563 F CB 0.508 39.497 39.000 -0.018 0.000 1.077 563 F HN 0.253 nan 8.300 nan 0.000 0.558 564 T N 5.211 119.559 114.554 -0.344 0.000 2.956 564 T HA 0.514 4.889 4.350 0.042 0.000 0.312 564 T C 0.335 174.867 174.700 -0.280 0.000 1.151 564 T CA -0.115 61.881 62.100 -0.173 0.000 1.024 564 T CB 1.766 70.574 68.868 -0.100 0.000 1.140 564 T HN 0.595 nan 8.240 nan 0.000 0.473 565 A N 1.751 124.500 122.820 -0.117 0.000 2.095 565 A HA 0.426 4.771 4.320 0.042 0.000 0.212 565 A C 1.818 179.361 177.584 -0.068 0.000 1.162 565 A CA 1.063 53.042 52.037 -0.097 0.000 0.753 565 A CB -0.525 18.467 19.000 -0.013 0.000 0.840 565 A HN 1.110 nan 8.150 nan 0.000 0.468 566 V N -1.207 118.685 119.914 -0.037 0.000 0.565 566 V HA -0.342 3.803 4.120 0.042 0.000 0.092 566 V C 1.621 177.721 176.094 0.009 0.000 1.978 566 V CA 1.572 63.869 62.300 -0.006 0.000 3.460 566 V CB -2.389 29.421 31.823 -0.022 0.000 0.751 566 V HN 1.150 nan 8.190 nan 0.000 0.781 567 G N 2.619 111.410 108.800 -0.014 0.000 2.321 567 G HA2 0.371 4.356 3.960 0.042 0.000 0.237 567 G HA3 0.371 4.356 3.960 0.042 0.000 0.237 567 G C -0.303 174.568 174.900 -0.047 0.000 1.282 567 G CA 0.420 45.508 45.100 -0.020 0.000 0.886 567 G HN 0.519 nan 8.290 nan 0.000 0.528 568 K N 1.486 121.842 120.400 -0.073 0.000 2.435 568 K HA 0.394 4.739 4.320 0.042 0.000 0.251 568 K C -0.591 175.791 176.600 -0.363 0.000 0.954 568 K CA -0.648 55.488 56.287 -0.252 0.000 0.820 568 K CB 2.811 35.172 32.500 -0.232 0.000 1.292 568 K HN 0.653 nan 8.250 nan 0.000 0.436 569 E N 1.605 121.455 120.200 -0.582 0.000 2.185 569 E HA 0.403 4.778 4.350 0.042 0.000 0.261 569 E C -1.176 175.071 176.600 -0.589 0.000 0.879 569 E CA -0.469 55.688 56.400 -0.405 0.000 0.756 569 E CB 1.091 30.667 29.700 -0.207 0.000 1.152 569 E HN 0.219 nan 8.360 nan 0.000 0.416 570 F N 1.972 121.929 119.950 0.010 0.000 2.532 570 F HA 0.292 4.840 4.527 0.035 0.000 0.321 570 F C 0.629 176.434 175.800 0.008 0.000 1.089 570 F CA -1.244 56.762 58.000 0.009 0.000 0.926 570 F CB 1.189 40.195 39.000 0.009 0.000 1.168 570 F HN 0.373 nan 8.300 nan 0.000 0.459 571 N N 0.374 119.190 118.700 0.193 0.000 2.327 571 N HA 0.078 4.844 4.740 0.042 0.000 0.257 571 N C 0.229 175.796 175.510 0.095 0.000 1.281 571 N CA -0.497 52.617 53.050 0.107 0.000 0.942 571 N CB 0.042 38.572 38.487 0.072 0.000 1.199 571 N HN 0.699 nan 8.380 nan 0.000 0.532 572 N N -1.019 117.716 118.700 0.059 0.000 2.515 572 N HA -0.026 4.739 4.740 0.042 0.000 0.191 572 N C 0.192 175.721 175.510 0.031 0.000 1.182 572 N CA 0.097 53.172 53.050 0.043 0.000 0.879 572 N CB -0.137 38.368 38.487 0.031 0.000 0.984 572 N HN 0.411 nan 8.380 nan 0.000 0.453 573 L N 0.003 121.247 121.223 0.035 0.000 3.014 573 L HA 0.254 4.619 4.340 0.042 0.000 0.263 573 L C 0.290 177.170 176.870 0.016 0.000 1.207 573 L CA 0.086 54.938 54.840 0.021 0.000 1.017 573 L CB 0.398 42.469 42.059 0.020 0.000 1.360 573 L HN 0.158 nan 8.230 nan 0.000 0.560 574 E N -0.415 119.799 120.200 0.024 0.000 2.789 574 E HA 0.067 4.442 4.350 0.042 0.000 0.208 574 E C 1.124 177.669 176.600 -0.092 0.000 0.988 574 E CA -0.236 56.157 56.400 -0.012 0.000 1.092 574 E CB 0.763 30.513 29.700 0.084 0.000 1.066 574 E HN 0.095 nan 8.360 nan 0.000 0.465 575 R N 1.600 122.067 120.500 -0.055 0.000 2.091 575 R HA -0.089 4.276 4.340 0.042 0.000 0.238 575 R C 1.826 178.055 176.300 -0.118 0.000 1.136 575 R CA 1.720 57.780 56.100 -0.066 0.000 0.959 575 R CB -0.037 30.244 30.300 -0.031 0.000 0.856 575 R HN 0.089 nan 8.270 nan 0.000 0.437 576 R N -0.697 119.735 120.500 -0.113 0.000 2.080 576 R HA -0.120 4.245 4.340 0.042 0.000 0.236 576 R C 2.407 178.588 176.300 -0.199 0.000 1.137 576 R CA 1.853 57.880 56.100 -0.123 0.000 0.943 576 R CB -0.832 29.413 30.300 -0.091 0.000 0.846 576 R HN 0.176 nan 8.270 nan 0.000 0.431 577 I N 1.080 121.473 120.570 -0.295 0.000 2.493 577 I HA -0.144 4.052 4.170 0.042 0.000 0.254 577 I C 2.276 177.927 176.117 -0.776 0.000 1.160 577 I CA 1.379 62.403 61.300 -0.460 0.000 1.445 577 I CB -0.407 37.316 38.000 -0.461 0.000 1.086 577 I HN 0.356 nan 8.210 nan 0.000 0.433 578 E N 0.003 119.743 120.200 -0.767 0.000 2.150 578 E HA -0.260 4.116 4.350 0.042 0.000 0.193 578 E C 1.848 178.335 176.600 -0.187 0.000 0.985 578 E CA 1.530 57.611 56.400 -0.532 0.000 0.814 578 E CB -0.154 29.458 29.700 -0.147 0.000 0.752 578 E HN 0.611 nan 8.360 nan 0.000 0.466 579 N N 0.673 119.275 118.700 -0.164 0.000 2.376 579 N HA -0.070 4.695 4.740 0.042 0.000 0.177 579 N C 1.857 177.319 175.510 -0.081 0.000 1.024 579 N CA 0.267 53.265 53.050 -0.085 0.000 0.893 579 N CB -0.140 38.304 38.487 -0.072 0.000 0.980 579 N HN 0.242 nan 8.380 nan 0.000 0.439 580 L N 1.122 122.274 121.223 -0.117 0.000 2.012 580 L HA -0.218 4.147 4.340 0.042 0.000 0.210 580 L C 1.998 178.839 176.870 -0.050 0.000 1.073 580 L CA 1.558 56.345 54.840 -0.088 0.000 0.748 580 L CB -0.314 41.681 42.059 -0.106 0.000 0.891 580 L HN 0.131 nan 8.230 nan 0.000 0.431 581 N N 0.514 119.188 118.700 -0.043 0.000 2.084 581 N HA -0.292 4.474 4.740 0.042 0.000 0.190 581 N C 1.868 177.415 175.510 0.062 0.000 1.030 581 N CA 1.956 55.044 53.050 0.065 0.000 0.849 581 N CB -0.161 38.449 38.487 0.206 0.000 1.012 581 N HN 0.206 nan 8.380 nan 0.000 0.423 582 K N 0.604 121.027 120.400 0.039 0.000 2.103 582 K HA -0.204 4.141 4.320 0.042 0.000 0.207 582 K C 2.012 178.616 176.600 0.007 0.000 1.048 582 K CA 1.367 57.674 56.287 0.033 0.000 0.930 582 K CB -0.151 32.361 32.500 0.021 0.000 0.716 582 K HN 0.133 nan 8.250 nan 0.000 0.444 583 K N 0.213 120.600 120.400 -0.022 0.000 2.057 583 K HA -0.114 4.231 4.320 0.042 0.000 0.207 583 K C 1.841 178.390 176.600 -0.085 0.000 1.049 583 K CA 1.466 57.722 56.287 -0.053 0.000 0.931 583 K CB 0.001 32.462 32.500 -0.065 0.000 0.714 583 K HN 0.016 nan 8.250 nan 0.000 0.440 584 V N 1.964 121.837 119.914 -0.070 0.000 2.255 584 V HA -0.284 3.861 4.120 0.042 0.000 0.247 584 V C 1.818 177.883 176.094 -0.048 0.000 1.051 584 V CA 2.237 64.467 62.300 -0.117 0.000 1.018 584 V CB -0.552 31.282 31.823 0.018 0.000 0.641 584 V HN 0.417 nan 8.190 nan 0.000 0.445 585 D N -0.077 120.374 120.400 0.085 0.000 2.123 585 D HA -0.170 4.495 4.640 0.042 0.000 0.196 585 D C 1.948 178.320 176.300 0.120 0.000 0.992 585 D CA 1.508 55.604 54.000 0.160 0.000 0.833 585 D CB -0.377 40.498 40.800 0.125 0.000 0.954 585 D HN 0.413 nan 8.370 nan 0.000 0.455 586 D N -0.388 120.038 120.400 0.042 0.000 2.149 586 D HA -0.040 4.625 4.640 0.042 0.000 0.201 586 D C 2.126 178.421 176.300 -0.008 0.000 0.972 586 D CA 1.104 55.120 54.000 0.025 0.000 0.835 586 D CB -0.522 40.279 40.800 0.000 0.000 0.966 586 D HN 0.251 nan 8.370 nan 0.000 0.476 587 G N -0.167 108.573 108.800 -0.100 0.000 2.421 587 G HA2 -0.241 3.744 3.960 0.042 0.000 0.216 587 G HA3 -0.241 3.744 3.960 0.042 0.000 0.216 587 G C 1.547 176.359 174.900 -0.147 0.000 1.171 587 G CA 0.205 45.188 45.100 -0.196 0.000 0.775 587 G HN 0.261 nan 8.290 nan 0.000 0.543 588 F N -0.056 119.927 119.950 0.056 0.000 2.186 588 F HA 0.022 4.562 4.527 0.022 0.000 0.299 588 F C 2.449 178.369 175.800 0.200 0.000 1.090 588 F CA 0.331 58.401 58.000 0.117 0.000 1.307 588 F CB -0.173 38.963 39.000 0.227 0.000 1.019 588 F HN 0.122 nan 8.300 nan 0.000 0.489 589 L N 0.600 122.014 121.223 0.319 0.000 2.013 589 L HA -0.259 4.106 4.340 0.042 0.000 0.212 589 L C 1.749 178.734 176.870 0.191 0.000 1.073 589 L CA 2.002 56.987 54.840 0.242 0.000 0.753 589 L CB -0.868 41.281 42.059 0.149 0.000 0.890 589 L HN -0.036 nan 8.230 nan 0.000 0.432 590 D N -0.983 119.482 120.400 0.109 0.000 2.097 590 D HA -0.130 4.535 4.640 0.042 0.000 0.197 590 D C 2.335 178.677 176.300 0.070 0.000 0.984 590 D CA 1.601 55.636 54.000 0.059 0.000 0.826 590 D CB -0.360 40.430 40.800 -0.017 0.000 0.973 590 D HN 0.271 nan 8.370 nan 0.000 0.460 591 V N -0.035 119.896 119.914 0.028 0.000 2.261 591 V HA -0.233 3.912 4.120 0.042 0.000 0.246 591 V C 2.187 178.262 176.094 -0.032 0.000 1.047 591 V CA 1.562 63.825 62.300 -0.062 0.000 1.015 591 V CB -0.734 30.966 31.823 -0.205 0.000 0.642 591 V HN 0.287 nan 8.190 nan 0.000 0.446 592 W N 0.179 121.566 121.300 0.145 0.000 2.381 592 W HA -0.161 4.519 4.660 0.035 0.000 0.301 592 W C 2.734 179.310 176.519 0.095 0.000 1.205 592 W CA 1.525 58.933 57.345 0.106 0.000 1.285 592 W CB -0.811 28.699 29.460 0.084 0.000 1.133 592 W HN 0.123 nan 8.180 nan 0.000 0.521 593 T N -0.294 114.456 114.554 0.327 0.000 2.652 593 T HA -0.331 4.045 4.350 0.042 0.000 0.267 593 T C 1.328 176.160 174.700 0.220 0.000 1.039 593 T CA 1.839 64.075 62.100 0.228 0.000 1.153 593 T CB -0.836 68.139 68.868 0.178 0.000 0.863 593 T HN 0.117 nan 8.240 nan 0.000 0.428 594 Y N 2.448 122.791 120.300 0.073 0.000 2.089 594 Y HA -0.109 4.466 4.550 0.041 0.000 0.282 594 Y C 2.379 178.305 175.900 0.044 0.000 1.139 594 Y CA 1.274 59.398 58.100 0.039 0.000 1.123 594 Y CB -0.515 37.950 38.460 0.007 0.000 0.980 594 Y HN 0.109 nan 8.280 nan 0.000 0.493 595 N N 0.115 118.888 118.700 0.121 0.000 2.381 595 N HA -0.099 4.666 4.740 0.042 0.000 0.182 595 N C 1.719 177.258 175.510 0.048 0.000 1.025 595 N CA 1.011 54.068 53.050 0.011 0.000 0.888 595 N CB -0.336 38.154 38.487 0.006 0.000 0.965 595 N HN 0.510 nan 8.380 nan 0.000 0.438 596 A N 1.391 124.290 122.820 0.131 0.000 1.855 596 A HA -0.052 4.294 4.320 0.042 0.000 0.213 596 A C 2.060 179.665 177.584 0.036 0.000 1.195 596 A CA 0.827 52.937 52.037 0.121 0.000 0.610 596 A CB -0.269 18.830 19.000 0.166 0.000 0.837 596 A HN 0.084 nan 8.150 nan 0.000 0.444 597 E N 0.324 120.534 120.200 0.017 0.000 2.049 597 E HA -0.207 4.168 4.350 0.042 0.000 0.198 597 E C 2.046 178.598 176.600 -0.081 0.000 1.007 597 E CA 1.415 57.801 56.400 -0.024 0.000 0.809 597 E CB -0.510 29.181 29.700 -0.016 0.000 0.749 597 E HN 0.641 nan 8.360 nan 0.000 0.450 598 L N 0.456 121.572 121.223 -0.178 0.000 2.217 598 L HA -0.143 4.222 4.340 0.042 0.000 0.211 598 L C 2.634 179.439 176.870 -0.108 0.000 1.107 598 L CA 0.279 54.998 54.840 -0.200 0.000 0.783 598 L CB -0.364 41.470 42.059 -0.375 0.000 0.919 598 L HN 0.128 nan 8.230 nan 0.000 0.442 599 L N -0.435 120.748 121.223 -0.068 0.000 2.046 599 L HA -0.136 4.229 4.340 0.042 0.000 0.208 599 L C 2.327 179.186 176.870 -0.017 0.000 1.077 599 L CA 1.623 56.448 54.840 -0.026 0.000 0.747 599 L CB -0.343 41.725 42.059 0.014 0.000 0.896 599 L HN -0.110 nan 8.230 nan 0.000 0.432 600 V N -0.311 119.596 119.914 -0.013 0.000 2.307 600 V HA -0.282 3.863 4.120 0.042 0.000 0.245 600 V C 2.590 178.675 176.094 -0.014 0.000 1.045 600 V CA 1.909 64.204 62.300 -0.007 0.000 1.024 600 V CB -0.508 31.315 31.823 -0.000 0.000 0.651 600 V HN 0.432 nan 8.190 nan 0.000 0.449 601 L N -0.908 120.299 121.223 -0.026 0.000 1.990 601 L HA -0.227 4.138 4.340 0.042 0.000 0.213 601 L C 2.483 179.339 176.870 -0.024 0.000 1.072 601 L CA 1.386 56.210 54.840 -0.027 0.000 0.755 601 L CB -0.627 41.407 42.059 -0.042 0.000 0.889 601 L HN 0.312 nan 8.230 nan 0.000 0.432 602 L N -0.564 120.640 121.223 -0.031 0.000 2.027 602 L HA -0.156 4.209 4.340 0.042 0.000 0.206 602 L C 2.650 179.511 176.870 -0.015 0.000 1.074 602 L CA 1.597 56.422 54.840 -0.025 0.000 0.745 602 L CB -1.169 40.870 42.059 -0.032 0.000 0.898 602 L HN 0.198 nan 8.230 nan 0.000 0.433 603 E N -0.333 119.857 120.200 -0.016 0.000 2.153 603 E HA -0.154 4.221 4.350 0.042 0.000 0.194 603 E C 1.988 178.584 176.600 -0.008 0.000 0.988 603 E CA 0.568 56.958 56.400 -0.016 0.000 0.811 603 E CB -0.270 29.420 29.700 -0.017 0.000 0.746 603 E HN 0.438 nan 8.360 nan 0.000 0.466 604 N N 0.951 119.650 118.700 -0.002 0.000 2.120 604 N HA -0.169 4.596 4.740 0.042 0.000 0.188 604 N C 1.777 177.296 175.510 0.015 0.000 1.024 604 N CA 1.080 54.135 53.050 0.008 0.000 0.852 604 N CB -0.296 38.194 38.487 0.006 0.000 1.003 604 N HN 0.137 nan 8.380 nan 0.000 0.424 605 E N 1.278 121.484 120.200 0.009 0.000 2.058 605 E HA -0.085 4.290 4.350 0.042 0.000 0.194 605 E C 1.839 178.460 176.600 0.035 0.000 0.997 605 E CA 1.246 57.656 56.400 0.017 0.000 0.801 605 E CB 0.020 29.724 29.700 0.007 0.000 0.746 605 E HN 0.179 nan 8.360 nan 0.000 0.450 606 R N -0.410 120.105 120.500 0.026 0.000 2.096 606 R HA -0.058 4.307 4.340 0.042 0.000 0.235 606 R C 2.425 178.755 176.300 0.050 0.000 1.127 606 R CA 1.675 57.798 56.100 0.037 0.000 0.968 606 R CB -0.909 29.393 30.300 0.004 0.000 0.861 606 R HN 0.273 nan 8.270 nan 0.000 0.440 607 T N 2.208 116.774 114.554 0.020 0.000 2.674 607 T HA -0.058 4.317 4.350 0.042 0.000 0.265 607 T C 2.055 176.799 174.700 0.074 0.000 1.039 607 T CA 1.016 63.125 62.100 0.014 0.000 1.150 607 T CB -0.205 68.669 68.868 0.010 0.000 0.864 607 T HN 0.131 nan 8.240 nan 0.000 0.427 608 L N 0.977 122.258 121.223 0.097 0.000 2.042 608 L HA -0.143 4.222 4.340 0.042 0.000 0.210 608 L C 2.459 179.395 176.870 0.109 0.000 1.076 608 L CA 1.268 56.178 54.840 0.117 0.000 0.749 608 L CB -0.701 41.394 42.059 0.061 0.000 0.893 608 L HN 0.198 nan 8.230 nan 0.000 0.432 609 D N -0.285 120.188 120.400 0.123 0.000 2.178 609 D HA -0.195 4.470 4.640 0.042 0.000 0.202 609 D C 1.883 178.275 176.300 0.155 0.000 0.974 609 D CA 1.014 55.132 54.000 0.196 0.000 0.841 609 D CB -0.162 40.782 40.800 0.240 0.000 0.953 609 D HN 0.216 nan 8.370 nan 0.000 0.478 610 F N 1.772 121.680 119.950 -0.071 0.000 2.102 610 F HA -0.227 4.326 4.527 0.043 0.000 0.298 610 F C 2.363 178.016 175.800 -0.245 0.000 1.105 610 F CA 1.603 59.485 58.000 -0.197 0.000 1.239 610 F CB -0.346 38.506 39.000 -0.247 0.000 0.991 610 F HN 0.033 nan 8.300 nan 0.000 0.474 611 H N -0.449 118.472 119.070 -0.248 0.000 2.353 611 H HA -0.156 4.426 4.556 0.042 0.000 0.300 611 H C 1.982 177.089 175.328 -0.368 0.000 1.090 611 H CA 1.722 57.568 56.048 -0.337 0.000 1.327 611 H CB -0.758 28.884 29.762 -0.200 0.000 1.383 611 H HN 0.329 nan 8.280 nan 0.000 0.508 612 D N 0.216 120.548 120.400 -0.114 0.000 2.092 612 D HA -0.146 4.519 4.640 0.042 0.000 0.193 612 D C 2.449 178.569 176.300 -0.299 0.000 0.994 612 D CA 1.573 55.496 54.000 -0.130 0.000 0.828 612 D CB -0.214 40.618 40.800 0.053 0.000 0.963 612 D HN 0.208 nan 8.370 nan 0.000 0.450 613 S N -0.261 115.104 115.700 -0.559 0.000 2.374 613 S HA -0.219 4.276 4.470 0.042 0.000 0.227 613 S C 1.797 176.013 174.600 -0.639 0.000 1.037 613 S CA 1.690 59.303 58.200 -0.978 0.000 1.024 613 S CB -0.394 62.027 63.200 -1.299 0.000 0.861 613 S HN 0.236 nan 8.310 nan 0.000 0.456 614 N N 0.976 119.253 118.700 -0.705 0.000 2.166 614 N HA -0.042 4.723 4.740 0.042 0.000 0.186 614 N C 1.788 176.866 175.510 -0.721 0.000 1.019 614 N CA 1.424 54.011 53.050 -0.772 0.000 0.856 614 N CB -0.892 36.922 38.487 -1.121 0.000 0.993 614 N HN 0.349 nan 8.380 nan 0.000 0.426 615 V N 1.252 120.769 119.914 -0.660 0.000 2.307 615 V HA -0.170 3.976 4.120 0.042 0.000 0.245 615 V C 2.526 178.516 176.094 -0.174 0.000 1.045 615 V CA 1.476 63.530 62.300 -0.409 0.000 1.024 615 V CB -0.456 31.163 31.823 -0.339 0.000 0.651 615 V HN 0.284 nan 8.190 nan 0.000 0.449 616 R N 0.323 120.739 120.500 -0.141 0.000 2.081 616 R HA -0.185 4.180 4.340 0.042 0.000 0.235 616 R C 2.251 178.608 176.300 0.095 0.000 1.131 616 R CA 1.929 58.074 56.100 0.075 0.000 0.960 616 R CB -0.290 30.072 30.300 0.104 0.000 0.856 616 R HN 0.514 nan 8.270 nan 0.000 0.436 617 N N 0.816 119.476 118.700 -0.067 0.000 2.120 617 N HA -0.181 4.585 4.740 0.042 0.000 0.188 617 N C 1.662 177.173 175.510 0.002 0.000 1.024 617 N CA 0.947 53.970 53.050 -0.044 0.000 0.852 617 N CB -0.293 38.116 38.487 -0.130 0.000 1.003 617 N HN 0.176 nan 8.380 nan 0.000 0.424 618 L N 0.243 121.445 121.223 -0.036 0.000 2.056 618 L HA -0.114 4.251 4.340 0.042 0.000 0.207 618 L C 2.146 179.088 176.870 0.120 0.000 1.078 618 L CA 1.446 56.293 54.840 0.012 0.000 0.749 618 L CB -1.076 40.940 42.059 -0.072 0.000 0.901 618 L HN 0.160 nan 8.230 nan 0.000 0.433 619 Y N 0.479 120.824 120.300 0.075 0.000 2.207 619 Y HA -0.268 4.307 4.550 0.042 0.000 0.287 619 Y C 2.391 178.420 175.900 0.216 0.000 1.156 619 Y CA 2.248 60.479 58.100 0.217 0.000 1.182 619 Y CB -0.079 38.554 38.460 0.290 0.000 0.979 619 Y HN 0.384 nan 8.280 nan 0.000 0.521 620 E N -0.145 120.155 120.200 0.167 0.000 2.158 620 E HA -0.167 4.208 4.350 0.042 0.000 0.191 620 E C 2.134 178.719 176.600 -0.024 0.000 0.982 620 E CA 0.704 57.138 56.400 0.057 0.000 0.823 620 E CB -0.075 29.699 29.700 0.123 0.000 0.766 620 E HN 0.403 nan 8.360 nan 0.000 0.468 621 K N 0.850 121.250 120.400 -0.000 0.000 2.057 621 K HA -0.140 4.205 4.320 0.042 0.000 0.207 621 K C 1.967 178.524 176.600 -0.073 0.000 1.049 621 K CA 1.032 57.315 56.287 -0.008 0.000 0.931 621 K CB 0.091 32.613 32.500 0.037 0.000 0.714 621 K HN -0.027 nan 8.250 nan 0.000 0.440 622 V N 1.802 121.635 119.914 -0.134 0.000 2.244 622 V HA -0.241 3.905 4.120 0.042 0.000 0.244 622 V C 2.485 178.237 176.094 -0.570 0.000 1.042 622 V CA 2.086 64.179 62.300 -0.345 0.000 1.006 622 V CB -0.541 31.036 31.823 -0.411 0.000 0.641 622 V HN 0.440 nan 8.190 nan 0.000 0.446 623 K N -0.019 120.030 120.400 -0.584 0.000 2.059 623 K HA -0.292 4.054 4.320 0.042 0.000 0.212 623 K C 2.438 178.916 176.600 -0.203 0.000 1.050 623 K CA 2.216 58.281 56.287 -0.370 0.000 0.927 623 K CB -0.418 32.005 32.500 -0.129 0.000 0.714 623 K HN 0.399 nan 8.250 nan 0.000 0.447 624 S N 0.108 115.728 115.700 -0.133 0.000 2.368 624 S HA -0.173 4.323 4.470 0.042 0.000 0.225 624 S C 1.948 176.527 174.600 -0.034 0.000 1.030 624 S CA 1.403 59.572 58.200 -0.052 0.000 0.999 624 S CB -0.137 63.050 63.200 -0.021 0.000 0.844 624 S HN 0.429 nan 8.310 nan 0.000 0.459 625 Q N 0.229 119.990 119.800 -0.065 0.000 2.020 625 Q HA -0.026 4.340 4.340 0.042 0.000 0.202 625 Q C 2.338 178.356 176.000 0.030 0.000 0.982 625 Q CA 1.590 57.402 55.803 0.015 0.000 0.838 625 Q CB -0.312 28.415 28.738 -0.017 0.000 0.899 625 Q HN 0.513 nan 8.270 nan 0.000 0.423 626 L N -0.048 121.046 121.223 -0.216 0.000 2.093 626 L HA -0.129 4.236 4.340 0.042 0.000 0.208 626 L C 1.096 177.977 176.870 0.017 0.000 1.085 626 L CA 0.616 55.315 54.840 -0.236 0.000 0.755 626 L CB -0.406 41.353 42.059 -0.499 0.000 0.904 626 L HN 0.248 nan 8.230 nan 0.000 0.435 627 R N 0.031 120.529 120.500 -0.002 0.000 3.815 627 R HA -0.292 4.073 4.340 0.042 0.000 0.470 627 R C 1.022 177.379 176.300 0.095 0.000 0.241 627 R CA 1.719 57.854 56.100 0.058 0.000 1.481 627 R CB -1.128 29.226 30.300 0.091 0.000 0.988 627 R HN 0.501 nan 8.270 nan 0.000 0.570 628 N N 1.356 120.131 118.700 0.126 0.000 2.413 628 N HA -0.006 4.759 4.740 0.042 0.000 0.207 628 N C 0.112 175.796 175.510 0.289 0.000 1.206 628 N CA 0.845 54.001 53.050 0.177 0.000 0.832 628 N CB -0.455 38.096 38.487 0.107 0.000 1.037 628 N HN 0.408 nan 8.380 nan 0.000 0.467 629 N N -0.750 118.126 118.700 0.295 0.000 2.412 629 N HA 0.150 4.915 4.740 0.042 0.000 0.184 629 N C -0.088 175.630 175.510 0.347 0.000 1.101 629 N CA 0.008 53.317 53.050 0.432 0.000 0.881 629 N CB 0.308 39.123 38.487 0.547 0.000 0.969 629 N HN 0.347 nan 8.380 nan 0.000 0.459 630 A N 0.861 123.731 122.820 0.083 0.000 2.594 630 A HA 0.465 4.810 4.320 0.042 0.000 0.291 630 A C -1.309 176.099 177.584 -0.294 0.000 1.105 630 A CA -0.762 51.061 52.037 -0.357 0.000 0.694 630 A CB 1.408 20.062 19.000 -0.577 0.000 1.291 630 A HN 0.108 nan 8.150 nan 0.000 0.410 631 K N 1.117 121.230 120.400 -0.478 0.000 2.244 631 K HA 0.472 4.817 4.320 0.042 0.000 0.260 631 K C -0.935 175.584 176.600 -0.134 0.000 0.951 631 K CA -0.273 55.894 56.287 -0.200 0.000 0.826 631 K CB 1.459 33.846 32.500 -0.188 0.000 1.108 631 K HN 0.630 nan 8.250 nan 0.000 0.433 632 E N 3.167 123.319 120.200 -0.081 0.000 2.161 632 E HA -0.012 4.363 4.350 0.042 0.000 0.263 632 E C 0.763 177.265 176.600 -0.164 0.000 1.185 632 E CA -0.173 56.104 56.400 -0.205 0.000 0.938 632 E CB 0.175 29.792 29.700 -0.137 0.000 1.023 632 E HN 0.572 nan 8.360 nan 0.000 0.433 633 I N 0.370 120.830 120.570 -0.182 0.000 3.810 633 I HA 0.349 4.544 4.170 0.042 0.000 0.322 633 I C 0.725 176.789 176.117 -0.089 0.000 1.288 633 I CA 0.325 61.561 61.300 -0.107 0.000 1.143 633 I CB -1.146 36.806 38.000 -0.080 0.000 1.012 633 I HN 0.644 nan 8.210 nan 0.000 0.423 634 G N 0.990 109.717 108.800 -0.121 0.000 2.787 634 G HA2 -0.182 3.803 3.960 0.042 0.000 0.685 634 G HA3 -0.182 3.803 3.960 0.042 0.000 0.685 634 G C 0.130 175.011 174.900 -0.032 0.000 1.437 634 G CA -0.040 45.010 45.100 -0.083 0.000 0.872 634 G HN 1.116 nan 8.290 nan 0.000 0.566 635 N N -0.725 117.990 118.700 0.025 0.000 2.782 635 N HA -0.120 4.645 4.740 0.042 0.000 0.251 635 N C 1.626 177.180 175.510 0.075 0.000 1.101 635 N CA 3.085 56.168 53.050 0.055 0.000 0.764 635 N CB -1.186 37.325 38.487 0.041 0.000 1.122 635 N HN 2.739 nan 8.380 nan 0.000 0.561 636 G N -1.649 107.199 108.800 0.080 0.000 2.141 636 G HA2 -0.292 3.694 3.960 0.042 0.000 0.242 636 G HA3 -0.292 3.694 3.960 0.042 0.000 0.242 636 G C 0.206 175.235 174.900 0.216 0.000 0.982 636 G CA 0.415 45.626 45.100 0.185 0.000 0.662 636 G HN 0.558 nan 8.290 nan 0.000 0.527 637 C N 0.067 119.362 119.300 -0.008 0.000 2.411 637 C HA 0.833 5.318 4.460 0.042 0.000 0.330 637 C C -0.131 174.649 174.990 -0.350 0.000 1.224 637 C CA -0.838 58.170 59.018 -0.018 0.000 1.770 637 C CB 0.482 28.261 27.740 0.065 0.000 2.297 637 C HN 0.314 nan 8.230 nan 0.000 0.507 638 F N 1.607 121.535 119.950 -0.038 0.000 2.482 638 F HA 0.463 5.015 4.527 0.042 0.000 0.331 638 F C 0.260 175.856 175.800 -0.339 0.000 1.115 638 F CA -0.560 57.296 58.000 -0.240 0.000 0.955 638 F CB 1.010 39.769 39.000 -0.402 0.000 1.136 638 F HN 0.510 nan 8.300 nan 0.000 0.452 639 E N 3.641 123.716 120.200 -0.208 0.000 2.113 639 E HA 0.353 4.728 4.350 0.042 0.000 0.273 639 E C -1.161 175.205 176.600 -0.389 0.000 0.924 639 E CA -0.647 55.621 56.400 -0.220 0.000 0.764 639 E CB 0.728 30.337 29.700 -0.151 0.000 1.104 639 E HN 0.417 nan 8.360 nan 0.000 0.406 640 F N 2.909 122.729 119.950 -0.217 0.000 2.563 640 F HA 0.023 4.575 4.527 0.042 0.000 0.363 640 F C 0.948 176.573 175.800 -0.291 0.000 1.123 640 F CA 0.304 58.111 58.000 -0.320 0.000 1.307 640 F CB 0.369 39.114 39.000 -0.425 0.000 1.115 640 F HN 0.648 nan 8.300 nan 0.000 0.592 641 Y N 0.092 120.445 120.300 0.088 0.000 2.420 641 Y HA -0.083 4.492 4.550 0.042 0.000 0.292 641 Y C 1.729 177.719 175.900 0.149 0.000 1.119 641 Y CA 0.507 58.671 58.100 0.108 0.000 1.229 641 Y CB -0.152 38.380 38.460 0.120 0.000 1.026 641 Y HN 0.564 nan 8.280 nan 0.000 0.554 642 H N -0.610 118.679 119.070 0.365 0.000 2.885 642 H HA 0.447 5.028 4.556 0.042 0.000 0.263 642 H C -0.732 174.693 175.328 0.161 0.000 1.564 642 H CA -0.907 55.287 56.048 0.243 0.000 1.632 642 H CB 0.663 30.574 29.762 0.248 0.000 1.650 642 H HN -0.224 nan 8.280 nan 0.000 0.928 643 K N 0.197 120.811 120.400 0.356 0.000 2.265 643 K HA 0.290 4.636 4.320 0.042 0.000 0.267 643 K C -1.618 175.082 176.600 0.167 0.000 0.994 643 K CA -0.401 55.983 56.287 0.163 0.000 0.860 643 K CB 1.085 33.654 32.500 0.114 0.000 1.099 643 K HN 0.587 nan 8.250 nan 0.000 0.448 644 C N 5.853 125.093 119.300 -0.099 0.000 2.242 644 C HA 0.335 4.820 4.460 0.042 0.000 0.317 644 C C -0.531 174.350 174.990 -0.182 0.000 1.087 644 C CA -0.899 57.964 59.018 -0.259 0.000 1.535 644 C CB -1.575 25.606 27.740 -0.931 0.000 1.893 644 C HN 0.978 nan 8.230 nan 0.000 0.426 645 D N 2.477 122.810 120.400 -0.111 0.000 2.384 645 D HA 0.099 4.764 4.640 0.042 0.000 0.244 645 D C 0.914 177.130 176.300 -0.139 0.000 1.251 645 D CA -0.124 53.816 54.000 -0.099 0.000 0.961 645 D CB 0.688 41.445 40.800 -0.072 0.000 1.116 645 D HN 0.341 nan 8.370 nan 0.000 0.484 646 D N -0.440 119.885 120.400 -0.125 0.000 2.116 646 D HA -0.184 4.481 4.640 0.042 0.000 0.193 646 D C 1.728 177.932 176.300 -0.160 0.000 0.998 646 D CA 1.422 55.323 54.000 -0.165 0.000 0.836 646 D CB -0.172 40.558 40.800 -0.115 0.000 0.951 646 D HN 0.625 nan 8.370 nan 0.000 0.449 647 E N -0.220 119.909 120.200 -0.118 0.000 2.118 647 E HA -0.174 4.201 4.350 0.042 0.000 0.195 647 E C 2.263 178.798 176.600 -0.108 0.000 0.992 647 E CA 0.883 57.221 56.400 -0.104 0.000 0.804 647 E CB -0.220 29.427 29.700 -0.090 0.000 0.741 647 E HN 0.318 nan 8.360 nan 0.000 0.458 648 C N 0.873 120.104 119.300 -0.114 0.000 2.476 648 C HA -0.086 4.399 4.460 0.042 0.000 0.278 648 C C 2.605 177.544 174.990 -0.085 0.000 1.274 648 C CA 0.405 59.374 59.018 -0.081 0.000 1.713 648 C CB -0.620 27.071 27.740 -0.080 0.000 2.039 648 C HN 0.370 nan 8.230 nan 0.000 0.484 649 M N 0.654 120.143 119.600 -0.185 0.000 2.082 649 M HA -0.136 4.369 4.480 0.042 0.000 0.258 649 M C 2.008 178.184 176.300 -0.205 0.000 1.069 649 M CA 1.880 57.046 55.300 -0.224 0.000 1.102 649 M CB -1.694 30.677 32.600 -0.383 0.000 1.336 649 M HN 0.432 nan 8.290 nan 0.000 0.404 650 E N 0.850 120.936 120.200 -0.190 0.000 2.209 650 E HA -0.138 4.237 4.350 0.042 0.000 0.196 650 E C 2.047 178.585 176.600 -0.105 0.000 0.993 650 E CA 1.804 58.114 56.400 -0.151 0.000 0.819 650 E CB -0.183 29.447 29.700 -0.117 0.000 0.745 650 E HN 0.564 nan 8.360 nan 0.000 0.477 651 S N -1.298 114.363 115.700 -0.064 0.000 2.387 651 S HA -0.075 4.420 4.470 0.042 0.000 0.226 651 S C 2.101 176.715 174.600 0.024 0.000 1.026 651 S CA 1.028 59.225 58.200 -0.005 0.000 0.972 651 S CB -0.467 62.748 63.200 0.025 0.000 0.814 651 S HN 0.105 nan 8.310 nan 0.000 0.477 652 V N 2.404 122.320 119.914 0.003 0.000 2.407 652 V HA -0.138 4.008 4.120 0.042 0.000 0.248 652 V C 2.635 178.631 176.094 -0.165 0.000 1.055 652 V CA 2.096 64.358 62.300 -0.063 0.000 1.049 652 V CB -0.737 31.015 31.823 -0.119 0.000 0.662 652 V HN 0.519 nan 8.190 nan 0.000 0.455 653 K N 0.143 120.365 120.400 -0.297 0.000 2.057 653 K HA -0.121 4.224 4.320 0.042 0.000 0.206 653 K C 2.045 178.589 176.600 -0.094 0.000 1.050 653 K CA 1.437 57.481 56.287 -0.405 0.000 0.935 653 K CB -0.323 31.883 32.500 -0.490 0.000 0.715 653 K HN 0.339 nan 8.250 nan 0.000 0.439 654 N N 0.188 118.852 118.700 -0.059 0.000 2.205 654 N HA -0.100 4.665 4.740 0.042 0.000 0.186 654 N C 0.945 176.469 175.510 0.024 0.000 1.015 654 N CA 1.520 54.568 53.050 -0.003 0.000 0.862 654 N CB -0.100 38.381 38.487 -0.010 0.000 0.986 654 N HN 0.439 nan 8.380 nan 0.000 0.429 655 G N -1.601 107.213 108.800 0.025 0.000 2.165 655 G HA2 -0.223 3.762 3.960 0.042 0.000 0.226 655 G HA3 -0.223 3.762 3.960 0.042 0.000 0.226 655 G C 0.549 175.482 174.900 0.054 0.000 1.035 655 G CA 0.619 45.747 45.100 0.047 0.000 0.744 655 G HN 0.358 nan 8.290 nan 0.000 0.501 656 T N -0.798 113.792 114.554 0.059 0.000 3.084 656 T HA 0.210 4.585 4.350 0.042 0.000 0.270 656 T C 1.502 176.240 174.700 0.065 0.000 1.008 656 T CA 0.617 62.742 62.100 0.043 0.000 0.900 656 T CB 0.079 68.952 68.868 0.008 0.000 1.084 656 T HN 0.459 nan 8.240 nan 0.000 0.538 657 Y N 3.112 123.401 120.300 -0.018 0.000 2.030 657 Y HA -0.242 4.334 4.550 0.042 0.000 0.272 657 Y C 0.642 176.538 175.900 -0.006 0.000 1.185 657 Y CA 1.875 59.972 58.100 -0.006 0.000 1.120 657 Y CB -0.218 38.262 38.460 0.034 0.000 0.955 657 Y HN 0.203 nan 8.280 nan 0.000 0.495 658 D N -0.508 119.810 120.400 -0.137 0.000 3.620 658 D HA -0.282 4.384 4.640 0.042 0.000 0.237 658 D C -1.284 174.814 176.300 -0.336 0.000 1.111 658 D CA 1.501 55.386 54.000 -0.193 0.000 1.070 658 D CB -1.537 39.169 40.800 -0.157 0.000 0.891 658 D HN 0.634 nan 8.370 nan 0.000 0.412 659 Y N -0.514 119.548 120.300 -0.396 0.000 2.380 659 Y HA 0.179 4.754 4.550 0.042 0.000 0.320 659 Y C -2.071 173.812 175.900 -0.029 0.000 1.272 659 Y CA -1.620 56.314 58.100 -0.277 0.000 1.165 659 Y CB 1.404 39.588 38.460 -0.460 0.000 1.319 659 Y HN 0.020 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 63.087 63.100 -0.021 0.000 0.800 660 P CB 0.000 31.631 31.700 -0.116 0.000 0.726