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_M 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 4.019 3.960 0.098 0.000 0.244 501 G C 0.000 174.885 174.900 -0.025 0.000 0.946 501 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 502 L N 0.119 121.325 121.223 -0.028 0.000 2.275 502 L HA 0.419 4.817 4.340 0.098 0.000 0.215 502 L C 1.371 178.002 176.870 -0.398 0.000 1.119 502 L CA 1.621 56.340 54.840 -0.202 0.000 0.790 502 L CB -0.345 41.568 42.059 -0.245 0.000 0.919 502 L HN 0.221 nan 8.230 nan 0.000 0.443 503 F N -1.133 118.801 119.950 -0.028 0.000 2.654 503 F HA 0.403 4.988 4.527 0.097 0.000 0.303 503 F C 1.759 177.555 175.800 -0.006 0.000 1.099 503 F CA 0.191 58.183 58.000 -0.013 0.000 1.270 503 F CB -0.122 38.861 39.000 -0.029 0.000 1.024 503 F HN 0.026 nan 8.300 nan 0.000 0.548 504 G N 0.734 109.579 108.800 0.075 0.000 2.200 504 G HA2 -0.352 3.666 3.960 0.098 0.000 0.267 504 G HA3 -0.352 3.666 3.960 0.098 0.000 0.267 504 G C 1.106 175.932 174.900 -0.123 0.000 0.993 504 G CA 0.672 45.793 45.100 0.034 0.000 0.701 504 G HN 0.566 nan 8.290 nan 0.000 0.524 505 A N -0.706 121.949 122.820 -0.275 0.000 1.941 505 A HA 0.600 4.978 4.320 0.098 0.000 0.214 505 A C 1.435 178.660 177.584 -0.599 0.000 1.368 505 A CA 1.062 52.626 52.037 -0.787 0.000 0.651 505 A CB 0.062 18.725 19.000 -0.560 0.000 1.064 505 A HN 1.013 nan 8.150 nan 0.000 0.492 506 I N 0.390 120.750 120.570 -0.351 0.000 2.668 506 I HA 0.361 4.590 4.170 0.098 0.000 0.285 506 I C 1.486 177.470 176.117 -0.220 0.000 1.168 506 I CA 0.310 61.446 61.300 -0.273 0.000 1.424 506 I CB -0.720 37.168 38.000 -0.188 0.000 1.377 506 I HN 1.357 nan 8.210 nan 0.000 0.560 507 A N 3.409 126.101 122.820 -0.214 0.000 2.945 507 A HA -0.186 4.192 4.320 0.098 0.000 0.263 507 A C 1.411 178.906 177.584 -0.148 0.000 1.293 507 A CA 1.338 53.282 52.037 -0.154 0.000 0.944 507 A CB -1.939 16.994 19.000 -0.112 0.000 1.093 507 A HN 1.591 nan 8.150 nan 0.000 0.786 508 G N -1.125 107.545 108.800 -0.216 0.000 2.930 508 G HA2 0.460 4.479 3.960 0.098 0.000 0.209 508 G HA3 0.460 4.479 3.960 0.098 0.000 0.209 508 G C 0.818 175.628 174.900 -0.151 0.000 2.018 508 G CA 0.365 45.364 45.100 -0.168 0.000 0.751 508 G HN 1.080 nan 8.290 nan 0.000 0.770 509 F N 0.663 120.534 119.950 -0.132 0.000 2.456 509 F HA 0.341 4.927 4.527 0.098 0.000 0.298 509 F C 0.944 176.633 175.800 -0.185 0.000 1.104 509 F CA -0.692 57.212 58.000 -0.160 0.000 1.435 509 F CB -0.573 38.307 39.000 -0.200 0.000 1.078 509 F HN -0.101 nan 8.300 nan 0.000 0.546 510 I N 2.303 122.496 120.570 -0.627 0.000 2.269 510 I HA 0.133 4.361 4.170 0.098 0.000 0.293 510 I C 1.156 177.112 176.117 -0.268 0.000 1.106 510 I CA -0.850 60.225 61.300 -0.376 0.000 1.248 510 I CB -0.430 37.267 38.000 -0.504 0.000 1.444 510 I HN 0.310 nan 8.210 nan 0.000 0.497 511 E N 2.944 123.061 120.200 -0.138 0.000 2.110 511 E HA -0.001 4.407 4.350 0.098 0.000 0.193 511 E C 1.335 177.869 176.600 -0.109 0.000 0.988 511 E CA 1.126 57.465 56.400 -0.103 0.000 0.804 511 E CB 0.284 29.957 29.700 -0.045 0.000 0.745 511 E HN 0.854 nan 8.360 nan 0.000 0.458 512 G N -0.753 107.978 108.800 -0.115 0.000 2.766 512 G HA2 0.547 4.566 3.960 0.098 0.000 0.288 512 G HA3 0.547 4.566 3.960 0.098 0.000 0.288 512 G C -0.786 173.994 174.900 -0.200 0.000 1.408 512 G CA -0.314 44.721 45.100 -0.110 0.000 0.852 512 G HN 0.163 nan 8.290 nan 0.000 0.487 513 G N -1.637 107.070 108.800 -0.154 0.000 2.491 513 G HA2 0.524 4.542 3.960 0.098 0.000 0.327 513 G HA3 0.524 4.542 3.960 0.098 0.000 0.327 513 G C -1.216 173.662 174.900 -0.038 0.000 1.189 513 G CA -0.613 44.355 45.100 -0.220 0.000 0.956 513 G HN 0.384 nan 8.290 nan 0.000 0.491 514 W N 1.409 122.682 121.300 -0.046 0.000 2.294 514 W HA 0.338 5.057 4.660 0.098 0.000 0.314 514 W C 1.228 177.641 176.519 -0.177 0.000 1.044 514 W CA -1.068 56.211 57.345 -0.111 0.000 1.284 514 W CB 0.592 29.982 29.460 -0.117 0.000 1.231 514 W HN 0.690 nan 8.180 nan 0.000 0.419 515 T N -1.438 113.143 114.554 0.045 0.000 3.072 515 T HA -0.036 4.373 4.350 0.098 0.000 0.266 515 T C 1.803 176.427 174.700 -0.126 0.000 1.127 515 T CA 1.280 63.363 62.100 -0.028 0.000 1.107 515 T CB 0.079 68.938 68.868 -0.014 0.000 0.910 515 T HN 0.417 nan 8.240 nan 0.000 0.513 516 G N 0.709 109.320 108.800 -0.316 0.000 2.572 516 G HA2 0.143 4.162 3.960 0.098 0.000 0.216 516 G HA3 0.143 4.162 3.960 0.098 0.000 0.216 516 G C 0.686 175.179 174.900 -0.679 0.000 1.133 516 G CA -0.266 44.468 45.100 -0.610 0.000 0.791 516 G HN 0.566 nan 8.290 nan 0.000 0.538 517 M N 2.743 122.057 119.600 -0.476 0.000 2.435 517 M HA 0.248 4.787 4.480 0.098 0.000 0.344 517 M C 1.428 177.724 176.300 -0.008 0.000 1.329 517 M CA -0.463 54.778 55.300 -0.098 0.000 1.320 517 M CB 0.514 33.251 32.600 0.228 0.000 1.309 517 M HN 0.106 nan 8.290 nan 0.000 0.451 518 I N -0.404 120.157 120.570 -0.014 0.000 3.603 518 I HA 0.102 4.331 4.170 0.098 0.000 0.297 518 I C 1.057 177.170 176.117 -0.007 0.000 1.269 518 I CA 0.618 61.912 61.300 -0.011 0.000 1.361 518 I CB -0.882 37.109 38.000 -0.016 0.000 1.063 518 I HN 0.746 nan 8.210 nan 0.000 0.448 519 D N 0.353 120.763 120.400 0.017 0.000 2.395 519 D HA 0.490 5.189 4.640 0.098 0.000 0.226 519 D C 0.831 177.114 176.300 -0.028 0.000 1.146 519 D CA 0.705 54.706 54.000 0.000 0.000 0.830 519 D CB 0.257 41.076 40.800 0.031 0.000 0.958 519 D HN 0.774 nan 8.370 nan 0.000 0.501 520 G N -1.011 107.758 108.800 -0.053 0.000 2.320 520 G HA2 0.081 4.099 3.960 0.098 0.000 0.297 520 G HA3 0.081 4.099 3.960 0.098 0.000 0.297 520 G C -0.864 173.994 174.900 -0.071 0.000 1.344 520 G CA -0.760 44.267 45.100 -0.122 0.000 0.851 520 G HN -0.039 nan 8.290 nan 0.000 0.567 521 W N -0.233 120.878 121.300 -0.316 0.000 2.525 521 W HA 0.315 5.033 4.660 0.097 0.000 0.288 521 W C 0.566 176.764 176.519 -0.534 0.000 1.200 521 W CA 0.613 57.624 57.345 -0.557 0.000 1.349 521 W CB -0.358 28.521 29.460 -0.968 0.000 1.102 521 W HN 0.430 nan 8.180 nan 0.000 0.558 522 Y N -0.683 119.724 120.300 0.177 0.000 2.524 522 Y HA 0.720 5.328 4.550 0.097 0.000 0.344 522 Y C 0.797 176.703 175.900 0.011 0.000 1.012 522 Y CA -0.589 57.522 58.100 0.018 0.000 1.068 522 Y CB 1.581 40.024 38.460 -0.030 0.000 1.249 522 Y HN -0.115 nan 8.280 nan 0.000 0.468 523 G N 0.169 109.026 108.800 0.094 0.000 2.428 523 G HA2 0.462 4.481 3.960 0.098 0.000 0.305 523 G HA3 0.462 4.481 3.960 0.098 0.000 0.305 523 G C -2.371 172.541 174.900 0.020 0.000 1.260 523 G CA -0.872 44.244 45.100 0.026 0.000 0.853 523 G HN 0.435 nan 8.290 nan 0.000 0.480 524 Y N -1.691 118.948 120.300 0.565 0.000 2.602 524 Y HA 0.710 5.318 4.550 0.098 0.000 0.342 524 Y C 0.933 177.076 175.900 0.406 0.000 1.029 524 Y CA -0.503 57.922 58.100 0.543 0.000 1.080 524 Y CB 2.339 40.999 38.460 0.333 0.000 1.284 524 Y HN 0.795 nan 8.280 nan 0.000 0.485 525 H N -0.331 118.898 119.070 0.266 0.000 2.311 525 H HA 0.153 4.767 4.556 0.098 0.000 0.289 525 H C -0.499 174.739 175.328 -0.149 0.000 1.022 525 H CA 1.475 57.355 56.048 -0.280 0.000 1.416 525 H CB 0.335 29.699 29.762 -0.663 0.000 1.480 525 H HN 0.711 nan 8.280 nan 0.000 0.609 526 H N 0.007 119.030 119.070 -0.079 0.000 4.566 526 H HA -0.194 4.421 4.556 0.098 0.000 0.268 526 H C -1.169 174.005 175.328 -0.258 0.000 0.581 526 H CA 0.648 56.637 56.048 -0.099 0.000 0.726 526 H CB -1.057 28.660 29.762 -0.076 0.000 1.030 526 H HN 0.643 nan 8.280 nan 0.000 0.310 527 Q N 3.950 123.751 119.800 0.002 0.000 2.263 527 Q HA 0.454 4.853 4.340 0.098 0.000 0.266 527 Q C -1.367 174.677 176.000 0.073 0.000 1.002 527 Q CA -0.790 54.978 55.803 -0.059 0.000 0.790 527 Q CB 1.571 30.299 28.738 -0.017 0.000 1.272 527 Q HN 0.651 nan 8.270 nan 0.000 0.435 528 N N 0.694 119.427 118.700 0.055 0.000 2.906 528 N HA 0.196 4.994 4.740 0.098 0.000 0.327 528 N C -0.072 175.448 175.510 0.016 0.000 1.344 528 N CA -0.249 52.828 53.050 0.046 0.000 0.823 528 N CB 1.069 39.589 38.487 0.055 0.000 1.351 528 N HN 0.750 nan 8.380 nan 0.000 0.604 529 E N -0.635 119.571 120.200 0.010 0.000 2.474 529 E HA -0.003 4.406 4.350 0.098 0.000 0.194 529 E C -0.018 176.583 176.600 0.002 0.000 1.041 529 E CA 0.630 57.034 56.400 0.006 0.000 0.874 529 E CB -0.025 29.679 29.700 0.007 0.000 0.914 529 E HN 0.455 nan 8.360 nan 0.000 0.498 530 Q N 0.962 120.765 119.800 0.005 0.000 2.320 530 Q HA 0.278 4.677 4.340 0.098 0.000 0.201 530 Q C 0.436 176.442 176.000 0.009 0.000 0.910 530 Q CA 0.192 55.998 55.803 0.004 0.000 0.946 530 Q CB 1.201 29.940 28.738 0.001 0.000 1.062 530 Q HN 0.396 nan 8.270 nan 0.000 0.503 531 G N 0.654 109.453 108.800 -0.002 0.000 2.352 531 G HA2 -0.062 3.956 3.960 0.098 0.000 0.324 531 G HA3 -0.062 3.956 3.960 0.098 0.000 0.324 531 G C -0.693 174.146 174.900 -0.101 0.000 1.249 531 G CA -0.443 44.636 45.100 -0.035 0.000 1.053 531 G HN 0.407 nan 8.290 nan 0.000 0.492 532 S N -1.738 113.829 115.700 -0.221 0.000 2.752 532 S HA 1.102 5.631 4.470 0.098 0.000 0.284 532 S C 0.126 174.349 174.600 -0.628 0.000 1.189 532 S CA 0.424 58.280 58.200 -0.574 0.000 0.835 532 S CB 1.497 64.423 63.200 -0.457 0.000 1.192 532 S HN 3.042 nan 8.310 nan 0.000 0.506 533 G N -0.718 107.462 108.800 -1.034 0.000 2.361 533 G HA2 0.390 4.408 3.960 0.098 0.000 0.305 533 G HA3 0.390 4.408 3.960 0.098 0.000 0.305 533 G C -2.150 172.348 174.900 -0.671 0.000 1.367 533 G CA -0.975 43.740 45.100 -0.641 0.000 0.951 533 G HN 0.721 nan 8.290 nan 0.000 0.615 534 Y N -0.144 120.091 120.300 -0.108 0.000 2.403 534 Y HA 0.738 5.347 4.550 0.098 0.000 0.323 534 Y C 0.831 176.801 175.900 0.116 0.000 1.226 534 Y CA 0.325 58.434 58.100 0.015 0.000 1.235 534 Y CB 2.146 40.637 38.460 0.051 0.000 1.248 534 Y HN 1.178 nan 8.280 nan 0.000 0.489 535 A N 0.790 123.843 122.820 0.388 0.000 2.513 535 A HA 0.738 5.116 4.320 0.098 0.000 0.296 535 A C -1.227 176.590 177.584 0.389 0.000 1.052 535 A CA -0.516 51.720 52.037 0.332 0.000 0.714 535 A CB 0.332 19.508 19.000 0.293 0.000 1.279 535 A HN 0.923 nan 8.150 nan 0.000 0.397 536 A N 1.361 124.350 122.820 0.280 0.000 2.351 536 A HA 0.568 4.947 4.320 0.098 0.000 0.257 536 A C -0.038 177.710 177.584 0.273 0.000 1.087 536 A CA 0.106 52.287 52.037 0.240 0.000 0.798 536 A CB 0.162 19.243 19.000 0.135 0.000 1.033 536 A HN 0.900 nan 8.150 nan 0.000 0.488 537 D N 0.802 121.353 120.400 0.251 0.000 2.339 537 D HA 0.248 4.946 4.640 0.098 0.000 0.241 537 D C 0.974 177.395 176.300 0.202 0.000 1.183 537 D CA -0.279 53.899 54.000 0.296 0.000 0.859 537 D CB 0.690 41.634 40.800 0.241 0.000 1.067 537 D HN 0.380 nan 8.370 nan 0.000 0.484 538 Q N 3.073 122.973 119.800 0.166 0.000 2.119 538 Q HA -0.146 4.252 4.340 0.098 0.000 0.201 538 Q C 1.568 177.635 176.000 0.110 0.000 0.972 538 Q CA 1.083 56.951 55.803 0.108 0.000 0.847 538 Q CB -0.098 28.688 28.738 0.079 0.000 0.903 538 Q HN 0.574 nan 8.270 nan 0.000 0.433 539 K N 0.387 120.864 120.400 0.128 0.000 1.985 539 K HA -0.140 4.238 4.320 0.098 0.000 0.210 539 K C 2.217 178.905 176.600 0.147 0.000 1.047 539 K CA 1.793 58.151 56.287 0.119 0.000 0.932 539 K CB -0.004 32.562 32.500 0.111 0.000 0.716 539 K HN 0.274 nan 8.250 nan 0.000 0.439 540 S N -0.228 115.585 115.700 0.188 0.000 2.368 540 S HA -0.113 4.416 4.470 0.098 0.000 0.224 540 S C 2.059 176.876 174.600 0.363 0.000 1.029 540 S CA 1.694 60.044 58.200 0.250 0.000 0.988 540 S CB -0.741 62.598 63.200 0.231 0.000 0.838 540 S HN 0.259 nan 8.310 nan 0.000 0.462 541 T N 2.016 116.746 114.554 0.293 0.000 2.684 541 T HA -0.158 4.251 4.350 0.098 0.000 0.267 541 T C 1.979 176.739 174.700 0.101 0.000 1.036 541 T CA 1.889 64.072 62.100 0.139 0.000 1.148 541 T CB -0.549 68.302 68.868 -0.028 0.000 0.863 541 T HN 0.450 nan 8.240 nan 0.000 0.436 542 Q N 1.292 121.137 119.800 0.076 0.000 2.124 542 Q HA -0.077 4.321 4.340 0.098 0.000 0.202 542 Q C 2.139 178.210 176.000 0.117 0.000 0.977 542 Q CA 1.436 57.269 55.803 0.051 0.000 0.850 542 Q CB -0.460 28.302 28.738 0.041 0.000 0.901 542 Q HN 0.363 nan 8.270 nan 0.000 0.429 543 N N -0.146 118.655 118.700 0.168 0.000 2.084 543 N HA -0.136 4.663 4.740 0.098 0.000 0.190 543 N C 1.469 177.162 175.510 0.304 0.000 1.030 543 N CA 1.579 54.748 53.050 0.200 0.000 0.849 543 N CB -0.604 37.996 38.487 0.188 0.000 1.012 543 N HN 0.386 nan 8.380 nan 0.000 0.423 544 A N 1.075 124.151 122.820 0.427 0.000 1.877 544 A HA -0.107 4.272 4.320 0.098 0.000 0.216 544 A C 2.665 180.626 177.584 0.628 0.000 1.186 544 A CA 1.414 53.849 52.037 0.664 0.000 0.620 544 A CB -0.918 18.575 19.000 0.821 0.000 0.822 544 A HN 0.145 nan 8.150 nan 0.000 0.443 545 I N 0.631 121.437 120.570 0.393 0.000 2.194 545 I HA -0.247 3.982 4.170 0.098 0.000 0.246 545 I C 2.271 178.482 176.117 0.156 0.000 1.093 545 I CA 1.980 63.365 61.300 0.142 0.000 1.355 545 I CB -1.510 36.387 38.000 -0.172 0.000 1.046 545 I HN 0.489 nan 8.210 nan 0.000 0.413 546 D N 0.601 121.085 120.400 0.139 0.000 2.097 546 D HA -0.096 4.602 4.640 0.098 0.000 0.197 546 D C 2.368 178.724 176.300 0.093 0.000 0.984 546 D CA 1.663 55.721 54.000 0.096 0.000 0.826 546 D CB -0.906 39.944 40.800 0.083 0.000 0.973 546 D HN 0.484 nan 8.370 nan 0.000 0.460 547 G N 0.915 109.790 108.800 0.125 0.000 2.433 547 G HA2 -0.246 3.773 3.960 0.098 0.000 0.216 547 G HA3 -0.246 3.773 3.960 0.098 0.000 0.216 547 G C 1.984 176.860 174.900 -0.040 0.000 1.186 547 G CA 0.942 46.051 45.100 0.014 0.000 0.779 547 G HN 0.235 nan 8.290 nan 0.000 0.543 548 I N 1.046 121.653 120.570 0.063 0.000 2.286 548 I HA -0.137 4.091 4.170 0.098 0.000 0.248 548 I C 3.225 179.386 176.117 0.074 0.000 1.115 548 I CA 1.905 63.245 61.300 0.067 0.000 1.392 548 I CB -1.367 36.793 38.000 0.266 0.000 1.065 548 I HN 0.322 nan 8.210 nan 0.000 0.418 549 T N -0.901 113.709 114.554 0.095 0.000 2.720 549 T HA -0.225 4.183 4.350 0.098 0.000 0.268 549 T C 2.155 176.870 174.700 0.025 0.000 1.037 549 T CA 1.919 64.053 62.100 0.058 0.000 1.144 549 T CB -0.433 68.463 68.868 0.048 0.000 0.864 549 T HN 0.491 nan 8.240 nan 0.000 0.444 550 S N 0.327 116.033 115.700 0.010 0.000 2.382 550 S HA -0.113 4.416 4.470 0.098 0.000 0.228 550 S C 2.064 176.653 174.600 -0.019 0.000 1.027 550 S CA 1.493 59.689 58.200 -0.006 0.000 0.991 550 S CB -0.225 62.967 63.200 -0.014 0.000 0.823 550 S HN 0.491 nan 8.310 nan 0.000 0.469 551 K N 0.394 120.771 120.400 -0.038 0.000 2.002 551 K HA -0.075 4.303 4.320 0.098 0.000 0.209 551 K C 1.912 178.501 176.600 -0.019 0.000 1.048 551 K CA 1.761 58.018 56.287 -0.049 0.000 0.930 551 K CB -0.332 32.116 32.500 -0.087 0.000 0.714 551 K HN 0.250 nan 8.250 nan 0.000 0.438 552 V N 2.172 122.086 119.914 -0.000 0.000 2.295 552 V HA -0.279 3.900 4.120 0.098 0.000 0.246 552 V C 1.990 178.087 176.094 0.006 0.000 1.049 552 V CA 2.001 64.307 62.300 0.010 0.000 1.024 552 V CB -0.734 31.106 31.823 0.028 0.000 0.648 552 V HN 0.411 nan 8.190 nan 0.000 0.447 553 N N 0.406 119.109 118.700 0.005 0.000 2.069 553 N HA -0.148 4.650 4.740 0.098 0.000 0.191 553 N C 2.112 177.622 175.510 -0.000 0.000 1.031 553 N CA 1.868 54.919 53.050 0.003 0.000 0.852 553 N CB -0.582 37.907 38.487 0.003 0.000 1.018 553 N HN 0.425 nan 8.380 nan 0.000 0.423 554 S N 0.469 116.167 115.700 -0.003 0.000 2.353 554 S HA -0.086 4.443 4.470 0.098 0.000 0.222 554 S C 2.269 176.871 174.600 0.003 0.000 1.035 554 S CA 1.099 59.298 58.200 -0.001 0.000 1.025 554 S CB -0.443 62.752 63.200 -0.008 0.000 0.902 554 S HN 0.105 nan 8.310 nan 0.000 0.440 555 V N 1.483 121.398 119.914 0.002 0.000 2.343 555 V HA -0.160 4.018 4.120 0.098 0.000 0.247 555 V C 2.370 178.466 176.094 0.003 0.000 1.051 555 V CA 1.487 63.792 62.300 0.008 0.000 1.036 555 V CB -0.751 31.076 31.823 0.007 0.000 0.654 555 V HN 0.430 nan 8.190 nan 0.000 0.451 556 I N 0.043 120.611 120.570 -0.003 0.000 2.353 556 I HA -0.108 4.120 4.170 0.098 0.000 0.248 556 I C 2.385 178.493 176.117 -0.016 0.000 1.119 556 I CA 1.652 62.945 61.300 -0.012 0.000 1.417 556 I CB -0.692 37.303 38.000 -0.009 0.000 1.078 556 I HN 0.729 nan 8.210 nan 0.000 0.421 557 E N -0.542 119.654 120.200 -0.008 0.000 2.465 557 E HA -0.046 4.362 4.350 0.098 0.000 0.209 557 E C 1.809 178.407 176.600 -0.002 0.000 0.951 557 E CA -0.069 56.327 56.400 -0.008 0.000 0.997 557 E CB 0.136 29.833 29.700 -0.004 0.000 1.025 557 E HN 0.314 nan 8.360 nan 0.000 0.500 558 K N 0.770 121.174 120.400 0.006 0.000 2.439 558 K HA 0.004 4.383 4.320 0.098 0.000 0.197 558 K C 0.882 177.495 176.600 0.022 0.000 1.041 558 K CA 0.132 56.429 56.287 0.016 0.000 0.970 558 K CB -0.356 32.157 32.500 0.023 0.000 0.773 558 K HN 0.225 nan 8.250 nan 0.000 0.479 559 M N 2.472 122.076 119.600 0.007 0.000 2.364 559 M HA -0.020 4.518 4.480 0.098 0.000 0.342 559 M C -0.257 176.031 176.300 -0.021 0.000 1.601 559 M CA -0.107 55.186 55.300 -0.011 0.000 1.156 559 M CB -0.248 32.312 32.600 -0.066 0.000 1.912 559 M HN -0.085 nan 8.290 nan 0.000 0.460 560 N N 2.926 121.627 118.700 0.002 0.000 2.530 560 N HA 0.407 5.206 4.740 0.098 0.000 0.277 560 N C -1.309 174.181 175.510 -0.032 0.000 1.168 560 N CA -0.054 52.995 53.050 -0.002 0.000 0.979 560 N CB 0.998 39.498 38.487 0.023 0.000 1.141 560 N HN 0.712 nan 8.380 nan 0.000 0.459 561 T N 2.461 116.997 114.554 -0.029 0.000 3.011 561 T HA 0.267 4.676 4.350 0.098 0.000 0.303 561 T C -1.639 173.053 174.700 -0.013 0.000 0.997 561 T CA -0.689 61.381 62.100 -0.049 0.000 1.007 561 T CB 0.503 69.328 68.868 -0.071 0.000 1.017 561 T HN 0.427 nan 8.240 nan 0.000 0.443 562 Q N 3.052 122.842 119.800 -0.017 0.000 2.282 562 Q HA 0.350 4.749 4.340 0.098 0.000 0.260 562 Q C -0.579 175.450 176.000 0.048 0.000 0.964 562 Q CA -0.619 55.203 55.803 0.031 0.000 0.880 562 Q CB 2.054 30.805 28.738 0.022 0.000 1.286 562 Q HN 0.757 nan 8.270 nan 0.000 0.445 563 F N 2.113 122.047 119.950 -0.027 0.000 2.571 563 F HA 0.049 4.644 4.527 0.112 0.000 0.384 563 F C -0.331 175.457 175.800 -0.019 0.000 1.058 563 F CA 0.949 58.935 58.000 -0.024 0.000 1.200 563 F CB 0.512 39.502 39.000 -0.017 0.000 1.077 563 F HN 0.255 nan 8.300 nan 0.000 0.558 564 T N 5.225 119.572 114.554 -0.346 0.000 2.956 564 T HA 0.509 4.918 4.350 0.098 0.000 0.312 564 T C 0.313 174.846 174.700 -0.277 0.000 1.151 564 T CA -0.115 61.882 62.100 -0.171 0.000 1.024 564 T CB 1.748 70.558 68.868 -0.096 0.000 1.140 564 T HN 0.598 nan 8.240 nan 0.000 0.473 565 A N 1.820 124.569 122.820 -0.117 0.000 2.095 565 A HA 0.432 4.811 4.320 0.098 0.000 0.212 565 A C 1.818 179.362 177.584 -0.067 0.000 1.162 565 A CA 1.053 53.031 52.037 -0.098 0.000 0.753 565 A CB -0.510 18.483 19.000 -0.011 0.000 0.840 565 A HN 1.130 nan 8.150 nan 0.000 0.468 566 V N -1.225 118.668 119.914 -0.035 0.000 0.565 566 V HA -0.341 3.838 4.120 0.098 0.000 0.092 566 V C 1.619 177.720 176.094 0.012 0.000 1.978 566 V CA 1.566 63.864 62.300 -0.003 0.000 3.460 566 V CB -2.386 29.425 31.823 -0.021 0.000 0.751 566 V HN 1.140 nan 8.190 nan 0.000 0.781 567 G N 2.567 111.360 108.800 -0.011 0.000 2.321 567 G HA2 0.380 4.399 3.960 0.098 0.000 0.237 567 G HA3 0.380 4.399 3.960 0.098 0.000 0.237 567 G C -0.307 174.568 174.900 -0.040 0.000 1.282 567 G CA 0.387 45.478 45.100 -0.015 0.000 0.886 567 G HN 0.516 nan 8.290 nan 0.000 0.528 568 K N 1.443 121.807 120.400 -0.061 0.000 2.435 568 K HA 0.391 4.770 4.320 0.098 0.000 0.251 568 K C -0.585 175.809 176.600 -0.343 0.000 0.954 568 K CA -0.644 55.502 56.287 -0.234 0.000 0.820 568 K CB 2.813 35.193 32.500 -0.200 0.000 1.292 568 K HN 0.653 nan 8.250 nan 0.000 0.436 569 E N 1.600 121.460 120.200 -0.566 0.000 2.185 569 E HA 0.411 4.819 4.350 0.098 0.000 0.261 569 E C -1.160 175.085 176.600 -0.592 0.000 0.879 569 E CA -0.473 55.689 56.400 -0.397 0.000 0.756 569 E CB 1.098 30.675 29.700 -0.204 0.000 1.152 569 E HN 0.222 nan 8.360 nan 0.000 0.416 570 F N 1.922 121.878 119.950 0.010 0.000 2.532 570 F HA 0.290 4.847 4.527 0.049 0.000 0.321 570 F C 0.612 176.416 175.800 0.008 0.000 1.089 570 F CA -1.242 56.764 58.000 0.009 0.000 0.926 570 F CB 1.213 40.218 39.000 0.009 0.000 1.168 570 F HN 0.376 nan 8.300 nan 0.000 0.459 571 N N 0.318 119.134 118.700 0.193 0.000 2.364 571 N HA 0.079 4.878 4.740 0.098 0.000 0.264 571 N C 0.195 175.762 175.510 0.095 0.000 1.263 571 N CA -0.503 52.611 53.050 0.107 0.000 0.959 571 N CB 0.037 38.567 38.487 0.072 0.000 1.204 571 N HN 0.703 nan 8.380 nan 0.000 0.550 572 N N -1.015 117.720 118.700 0.059 0.000 2.515 572 N HA -0.020 4.779 4.740 0.098 0.000 0.191 572 N C 0.162 175.691 175.510 0.031 0.000 1.182 572 N CA 0.069 53.145 53.050 0.042 0.000 0.879 572 N CB -0.136 38.370 38.487 0.031 0.000 0.984 572 N HN 0.410 nan 8.380 nan 0.000 0.453 573 L N 0.026 121.271 121.223 0.036 0.000 3.014 573 L HA 0.257 4.656 4.340 0.098 0.000 0.263 573 L C 0.240 177.121 176.870 0.018 0.000 1.207 573 L CA 0.083 54.937 54.840 0.022 0.000 1.017 573 L CB 0.393 42.465 42.059 0.021 0.000 1.360 573 L HN 0.164 nan 8.230 nan 0.000 0.560 574 E N -0.425 119.790 120.200 0.026 0.000 2.869 574 E HA 0.069 4.478 4.350 0.098 0.000 0.207 574 E C 1.108 177.653 176.600 -0.092 0.000 0.986 574 E CA -0.233 56.162 56.400 -0.010 0.000 1.131 574 E CB 0.770 30.521 29.700 0.086 0.000 1.098 574 E HN 0.087 nan 8.360 nan 0.000 0.459 575 R N 1.568 122.034 120.500 -0.056 0.000 2.081 575 R HA -0.074 4.324 4.340 0.098 0.000 0.235 575 R C 1.820 178.048 176.300 -0.121 0.000 1.131 575 R CA 1.691 57.751 56.100 -0.067 0.000 0.960 575 R CB -0.035 30.246 30.300 -0.031 0.000 0.856 575 R HN 0.088 nan 8.270 nan 0.000 0.436 576 R N -0.722 119.708 120.500 -0.116 0.000 2.083 576 R HA -0.099 4.300 4.340 0.098 0.000 0.237 576 R C 2.394 178.577 176.300 -0.196 0.000 1.137 576 R CA 1.792 57.819 56.100 -0.123 0.000 0.951 576 R CB -0.750 29.496 30.300 -0.091 0.000 0.851 576 R HN 0.171 nan 8.270 nan 0.000 0.434 577 I N 1.065 121.462 120.570 -0.289 0.000 2.546 577 I HA -0.142 4.086 4.170 0.098 0.000 0.255 577 I C 2.251 177.904 176.117 -0.773 0.000 1.163 577 I CA 1.351 62.379 61.300 -0.452 0.000 1.457 577 I CB -0.392 37.335 38.000 -0.455 0.000 1.092 577 I HN 0.353 nan 8.210 nan 0.000 0.434 578 E N 0.048 119.782 120.200 -0.777 0.000 2.153 578 E HA -0.268 4.140 4.350 0.098 0.000 0.194 578 E C 1.868 178.354 176.600 -0.190 0.000 0.988 578 E CA 1.591 57.675 56.400 -0.527 0.000 0.811 578 E CB -0.158 29.453 29.700 -0.149 0.000 0.746 578 E HN 0.612 nan 8.360 nan 0.000 0.466 579 N N 0.642 119.243 118.700 -0.164 0.000 2.333 579 N HA -0.076 4.723 4.740 0.098 0.000 0.178 579 N C 1.866 177.326 175.510 -0.084 0.000 1.018 579 N CA 0.295 53.293 53.050 -0.087 0.000 0.882 579 N CB -0.159 38.284 38.487 -0.073 0.000 0.984 579 N HN 0.244 nan 8.380 nan 0.000 0.434 580 L N 1.095 122.246 121.223 -0.120 0.000 2.042 580 L HA -0.213 4.185 4.340 0.098 0.000 0.210 580 L C 1.983 178.820 176.870 -0.053 0.000 1.076 580 L CA 1.520 56.306 54.840 -0.091 0.000 0.749 580 L CB -0.281 41.713 42.059 -0.107 0.000 0.893 580 L HN 0.134 nan 8.230 nan 0.000 0.432 581 N N 0.472 119.142 118.700 -0.049 0.000 2.084 581 N HA -0.282 4.516 4.740 0.098 0.000 0.190 581 N C 1.867 177.411 175.510 0.056 0.000 1.030 581 N CA 1.823 54.906 53.050 0.055 0.000 0.849 581 N CB -0.140 38.458 38.487 0.185 0.000 1.012 581 N HN 0.197 nan 8.380 nan 0.000 0.423 582 K N 0.617 121.037 120.400 0.033 0.000 2.103 582 K HA -0.198 4.181 4.320 0.098 0.000 0.207 582 K C 1.999 178.602 176.600 0.004 0.000 1.048 582 K CA 1.323 57.628 56.287 0.030 0.000 0.930 582 K CB -0.137 32.374 32.500 0.018 0.000 0.716 582 K HN 0.123 nan 8.250 nan 0.000 0.444 583 K N 0.215 120.600 120.400 -0.025 0.000 2.057 583 K HA -0.111 4.267 4.320 0.098 0.000 0.207 583 K C 1.833 178.379 176.600 -0.089 0.000 1.049 583 K CA 1.438 57.691 56.287 -0.055 0.000 0.931 583 K CB 0.023 32.483 32.500 -0.067 0.000 0.714 583 K HN 0.012 nan 8.250 nan 0.000 0.440 584 V N 1.930 121.798 119.914 -0.075 0.000 2.255 584 V HA -0.277 3.902 4.120 0.098 0.000 0.247 584 V C 1.814 177.877 176.094 -0.051 0.000 1.051 584 V CA 2.209 64.435 62.300 -0.124 0.000 1.018 584 V CB -0.538 31.292 31.823 0.012 0.000 0.641 584 V HN 0.407 nan 8.190 nan 0.000 0.445 585 D N -0.076 120.373 120.400 0.082 0.000 2.123 585 D HA -0.161 4.537 4.640 0.098 0.000 0.196 585 D C 1.952 178.324 176.300 0.119 0.000 0.992 585 D CA 1.445 55.541 54.000 0.159 0.000 0.833 585 D CB -0.373 40.502 40.800 0.125 0.000 0.954 585 D HN 0.406 nan 8.370 nan 0.000 0.455 586 D N -0.276 120.149 120.400 0.042 0.000 2.178 586 D HA -0.050 4.649 4.640 0.098 0.000 0.202 586 D C 2.122 178.417 176.300 -0.008 0.000 0.974 586 D CA 1.090 55.105 54.000 0.025 0.000 0.841 586 D CB -0.518 40.282 40.800 -0.000 0.000 0.953 586 D HN 0.249 nan 8.370 nan 0.000 0.478 587 G N -0.166 108.574 108.800 -0.101 0.000 2.421 587 G HA2 -0.244 3.775 3.960 0.098 0.000 0.216 587 G HA3 -0.244 3.775 3.960 0.098 0.000 0.216 587 G C 1.553 176.372 174.900 -0.135 0.000 1.171 587 G CA 0.201 45.184 45.100 -0.195 0.000 0.775 587 G HN 0.264 nan 8.290 nan 0.000 0.543 588 F N -0.089 119.894 119.950 0.054 0.000 2.234 588 F HA 0.031 4.590 4.527 0.053 0.000 0.299 588 F C 2.441 178.356 175.800 0.193 0.000 1.087 588 F CA 0.315 58.383 58.000 0.113 0.000 1.340 588 F CB -0.121 39.011 39.000 0.220 0.000 1.031 588 F HN 0.128 nan 8.300 nan 0.000 0.500 589 L N 0.504 121.917 121.223 0.316 0.000 2.042 589 L HA -0.242 4.156 4.340 0.098 0.000 0.210 589 L C 1.709 178.693 176.870 0.191 0.000 1.076 589 L CA 1.980 56.965 54.840 0.242 0.000 0.749 589 L CB -0.836 41.313 42.059 0.150 0.000 0.893 589 L HN -0.051 nan 8.230 nan 0.000 0.432 590 D N -0.971 119.495 120.400 0.110 0.000 2.103 590 D HA -0.120 4.578 4.640 0.098 0.000 0.199 590 D C 2.334 178.676 176.300 0.069 0.000 0.978 590 D CA 1.587 55.622 54.000 0.059 0.000 0.829 590 D CB -0.316 40.475 40.800 -0.016 0.000 0.981 590 D HN 0.261 nan 8.370 nan 0.000 0.464 591 V N -0.041 119.888 119.914 0.026 0.000 2.261 591 V HA -0.233 3.946 4.120 0.098 0.000 0.246 591 V C 2.177 178.252 176.094 -0.032 0.000 1.047 591 V CA 1.551 63.814 62.300 -0.062 0.000 1.015 591 V CB -0.726 30.976 31.823 -0.203 0.000 0.642 591 V HN 0.289 nan 8.190 nan 0.000 0.446 592 W N 0.177 121.565 121.300 0.146 0.000 2.381 592 W HA -0.158 4.550 4.660 0.081 0.000 0.301 592 W C 2.733 179.310 176.519 0.096 0.000 1.205 592 W CA 1.517 58.926 57.345 0.106 0.000 1.285 592 W CB -0.761 28.748 29.460 0.083 0.000 1.133 592 W HN 0.122 nan 8.180 nan 0.000 0.521 593 T N -0.439 114.310 114.554 0.325 0.000 2.684 593 T HA -0.313 4.096 4.350 0.098 0.000 0.267 593 T C 1.326 176.157 174.700 0.219 0.000 1.036 593 T CA 1.735 63.973 62.100 0.229 0.000 1.148 593 T CB -0.755 68.220 68.868 0.179 0.000 0.863 593 T HN 0.112 nan 8.240 nan 0.000 0.436 594 Y N 2.411 122.755 120.300 0.073 0.000 2.133 594 Y HA -0.076 4.531 4.550 0.096 0.000 0.287 594 Y C 2.354 178.280 175.900 0.043 0.000 1.134 594 Y CA 1.166 59.290 58.100 0.039 0.000 1.133 594 Y CB -0.459 38.005 38.460 0.007 0.000 0.987 594 Y HN 0.107 nan 8.280 nan 0.000 0.502 595 N N 0.081 118.855 118.700 0.124 0.000 2.381 595 N HA -0.090 4.709 4.740 0.098 0.000 0.182 595 N C 1.732 177.272 175.510 0.051 0.000 1.025 595 N CA 0.997 54.056 53.050 0.016 0.000 0.888 595 N CB -0.301 38.192 38.487 0.011 0.000 0.965 595 N HN 0.495 nan 8.380 nan 0.000 0.438 596 A N 1.390 124.289 122.820 0.132 0.000 1.855 596 A HA -0.051 4.327 4.320 0.098 0.000 0.213 596 A C 2.066 179.671 177.584 0.035 0.000 1.195 596 A CA 0.847 52.956 52.037 0.121 0.000 0.610 596 A CB -0.248 18.852 19.000 0.167 0.000 0.837 596 A HN 0.083 nan 8.150 nan 0.000 0.444 597 E N 0.274 120.482 120.200 0.013 0.000 2.070 597 E HA -0.185 4.223 4.350 0.098 0.000 0.197 597 E C 2.037 178.587 176.600 -0.082 0.000 1.004 597 E CA 1.286 57.671 56.400 -0.026 0.000 0.805 597 E CB -0.426 29.262 29.700 -0.021 0.000 0.744 597 E HN 0.646 nan 8.360 nan 0.000 0.451 598 L N 0.402 121.520 121.223 -0.174 0.000 2.217 598 L HA -0.123 4.276 4.340 0.098 0.000 0.211 598 L C 2.597 179.403 176.870 -0.106 0.000 1.107 598 L CA 0.222 54.944 54.840 -0.196 0.000 0.783 598 L CB -0.333 41.507 42.059 -0.365 0.000 0.919 598 L HN 0.127 nan 8.230 nan 0.000 0.442 599 L N -0.387 120.796 121.223 -0.066 0.000 2.046 599 L HA -0.135 4.264 4.340 0.098 0.000 0.208 599 L C 2.334 179.193 176.870 -0.018 0.000 1.077 599 L CA 1.639 56.463 54.840 -0.025 0.000 0.747 599 L CB -0.358 41.709 42.059 0.014 0.000 0.896 599 L HN -0.112 nan 8.230 nan 0.000 0.432 600 V N -0.261 119.645 119.914 -0.014 0.000 2.307 600 V HA -0.292 3.886 4.120 0.098 0.000 0.245 600 V C 2.600 178.685 176.094 -0.015 0.000 1.045 600 V CA 1.979 64.274 62.300 -0.008 0.000 1.024 600 V CB -0.532 31.291 31.823 -0.001 0.000 0.651 600 V HN 0.438 nan 8.190 nan 0.000 0.449 601 L N -0.936 120.270 121.223 -0.027 0.000 1.990 601 L HA -0.229 4.169 4.340 0.098 0.000 0.213 601 L C 2.491 179.347 176.870 -0.025 0.000 1.072 601 L CA 1.380 56.203 54.840 -0.028 0.000 0.755 601 L CB -0.639 41.395 42.059 -0.043 0.000 0.889 601 L HN 0.309 nan 8.230 nan 0.000 0.432 602 L N -0.499 120.704 121.223 -0.032 0.000 2.005 602 L HA -0.174 4.224 4.340 0.098 0.000 0.207 602 L C 2.659 179.520 176.870 -0.016 0.000 1.072 602 L CA 1.628 56.453 54.840 -0.026 0.000 0.744 602 L CB -1.231 40.809 42.059 -0.032 0.000 0.895 602 L HN 0.201 nan 8.230 nan 0.000 0.433 603 E N -0.285 119.905 120.200 -0.017 0.000 2.153 603 E HA -0.177 4.232 4.350 0.098 0.000 0.194 603 E C 1.997 178.591 176.600 -0.010 0.000 0.988 603 E CA 0.644 57.034 56.400 -0.017 0.000 0.811 603 E CB -0.300 29.389 29.700 -0.018 0.000 0.746 603 E HN 0.444 nan 8.360 nan 0.000 0.466 604 N N 0.823 119.521 118.700 -0.003 0.000 2.142 604 N HA -0.156 4.642 4.740 0.098 0.000 0.186 604 N C 1.768 177.286 175.510 0.013 0.000 1.023 604 N CA 1.020 54.074 53.050 0.006 0.000 0.852 604 N CB -0.279 38.211 38.487 0.004 0.000 0.998 604 N HN 0.128 nan 8.380 nan 0.000 0.424 605 E N 1.335 121.540 120.200 0.008 0.000 2.038 605 E HA -0.088 4.321 4.350 0.098 0.000 0.195 605 E C 1.838 178.458 176.600 0.034 0.000 1.000 605 E CA 1.259 57.668 56.400 0.015 0.000 0.803 605 E CB -0.000 29.703 29.700 0.005 0.000 0.750 605 E HN 0.171 nan 8.360 nan 0.000 0.448 606 R N -0.359 120.156 120.500 0.025 0.000 2.091 606 R HA -0.088 4.311 4.340 0.098 0.000 0.238 606 R C 2.438 178.769 176.300 0.052 0.000 1.136 606 R CA 1.753 57.875 56.100 0.037 0.000 0.959 606 R CB -1.013 29.288 30.300 0.002 0.000 0.856 606 R HN 0.283 nan 8.270 nan 0.000 0.437 607 T N 2.139 116.706 114.554 0.022 0.000 2.737 607 T HA -0.042 4.367 4.350 0.098 0.000 0.265 607 T C 2.065 176.812 174.700 0.078 0.000 1.038 607 T CA 0.945 63.055 62.100 0.016 0.000 1.144 607 T CB -0.187 68.687 68.868 0.009 0.000 0.866 607 T HN 0.129 nan 8.240 nan 0.000 0.434 608 L N 0.997 122.278 121.223 0.097 0.000 2.042 608 L HA -0.145 4.254 4.340 0.098 0.000 0.210 608 L C 2.455 179.392 176.870 0.112 0.000 1.076 608 L CA 1.289 56.199 54.840 0.116 0.000 0.749 608 L CB -0.684 41.411 42.059 0.060 0.000 0.893 608 L HN 0.205 nan 8.230 nan 0.000 0.432 609 D N -0.311 120.164 120.400 0.126 0.000 2.178 609 D HA -0.196 4.502 4.640 0.098 0.000 0.202 609 D C 1.886 178.289 176.300 0.172 0.000 0.974 609 D CA 1.000 55.121 54.000 0.202 0.000 0.841 609 D CB -0.167 40.776 40.800 0.239 0.000 0.953 609 D HN 0.218 nan 8.370 nan 0.000 0.478 610 F N 1.688 121.603 119.950 -0.059 0.000 2.095 610 F HA -0.230 4.356 4.527 0.098 0.000 0.298 610 F C 2.335 177.993 175.800 -0.238 0.000 1.104 610 F CA 1.600 59.489 58.000 -0.186 0.000 1.232 610 F CB -0.277 38.581 39.000 -0.236 0.000 0.987 610 F HN 0.039 nan 8.300 nan 0.000 0.475 611 H N -0.558 118.377 119.070 -0.226 0.000 2.389 611 H HA -0.133 4.481 4.556 0.097 0.000 0.299 611 H C 1.943 177.058 175.328 -0.355 0.000 1.081 611 H CA 1.649 57.498 56.048 -0.330 0.000 1.345 611 H CB -0.677 28.965 29.762 -0.201 0.000 1.393 611 H HN 0.326 nan 8.280 nan 0.000 0.520 612 D N 0.217 120.555 120.400 -0.103 0.000 2.097 612 D HA -0.145 4.554 4.640 0.098 0.000 0.195 612 D C 2.442 178.566 176.300 -0.293 0.000 0.989 612 D CA 1.506 55.433 54.000 -0.123 0.000 0.827 612 D CB -0.162 40.672 40.800 0.057 0.000 0.966 612 D HN 0.203 nan 8.370 nan 0.000 0.456 613 S N -0.214 115.158 115.700 -0.547 0.000 2.365 613 S HA -0.216 4.312 4.470 0.098 0.000 0.225 613 S C 1.809 176.027 174.600 -0.636 0.000 1.039 613 S CA 1.677 59.298 58.200 -0.965 0.000 1.033 613 S CB -0.401 62.047 63.200 -1.255 0.000 0.887 613 S HN 0.231 nan 8.310 nan 0.000 0.447 614 N N 1.034 119.316 118.700 -0.698 0.000 2.166 614 N HA -0.053 4.745 4.740 0.098 0.000 0.186 614 N C 1.793 176.879 175.510 -0.707 0.000 1.019 614 N CA 1.436 54.026 53.050 -0.766 0.000 0.856 614 N CB -0.930 36.891 38.487 -1.110 0.000 0.993 614 N HN 0.350 nan 8.380 nan 0.000 0.426 615 V N 1.251 120.783 119.914 -0.638 0.000 2.307 615 V HA -0.172 4.007 4.120 0.098 0.000 0.245 615 V C 2.536 178.528 176.094 -0.171 0.000 1.045 615 V CA 1.491 63.552 62.300 -0.398 0.000 1.024 615 V CB -0.452 31.174 31.823 -0.329 0.000 0.651 615 V HN 0.293 nan 8.190 nan 0.000 0.449 616 R N 0.300 120.715 120.500 -0.141 0.000 2.081 616 R HA -0.182 4.217 4.340 0.098 0.000 0.235 616 R C 2.244 178.600 176.300 0.094 0.000 1.131 616 R CA 1.911 58.055 56.100 0.073 0.000 0.960 616 R CB -0.294 30.064 30.300 0.096 0.000 0.856 616 R HN 0.515 nan 8.270 nan 0.000 0.436 617 N N 0.878 119.536 118.700 -0.070 0.000 2.120 617 N HA -0.183 4.615 4.740 0.098 0.000 0.188 617 N C 1.681 177.189 175.510 -0.003 0.000 1.024 617 N CA 0.960 53.980 53.050 -0.050 0.000 0.852 617 N CB -0.312 38.093 38.487 -0.136 0.000 1.003 617 N HN 0.172 nan 8.380 nan 0.000 0.424 618 L N 0.297 121.495 121.223 -0.041 0.000 2.027 618 L HA -0.127 4.271 4.340 0.098 0.000 0.206 618 L C 2.160 179.097 176.870 0.113 0.000 1.074 618 L CA 1.472 56.316 54.840 0.007 0.000 0.745 618 L CB -1.095 40.918 42.059 -0.077 0.000 0.898 618 L HN 0.168 nan 8.230 nan 0.000 0.433 619 Y N 0.442 120.785 120.300 0.072 0.000 2.207 619 Y HA -0.270 4.338 4.550 0.098 0.000 0.287 619 Y C 2.400 178.429 175.900 0.216 0.000 1.156 619 Y CA 2.248 60.478 58.100 0.215 0.000 1.182 619 Y CB -0.077 38.556 38.460 0.288 0.000 0.979 619 Y HN 0.385 nan 8.280 nan 0.000 0.521 620 E N -0.116 120.179 120.200 0.158 0.000 2.158 620 E HA -0.175 4.234 4.350 0.098 0.000 0.191 620 E C 2.146 178.727 176.600 -0.030 0.000 0.982 620 E CA 0.751 57.182 56.400 0.052 0.000 0.823 620 E CB -0.096 29.677 29.700 0.122 0.000 0.766 620 E HN 0.397 nan 8.360 nan 0.000 0.468 621 K N 0.896 121.292 120.400 -0.006 0.000 2.097 621 K HA -0.151 4.228 4.320 0.098 0.000 0.206 621 K C 1.959 178.512 176.600 -0.078 0.000 1.049 621 K CA 1.063 57.343 56.287 -0.013 0.000 0.933 621 K CB 0.082 32.601 32.500 0.032 0.000 0.717 621 K HN -0.023 nan 8.250 nan 0.000 0.442 622 V N 1.695 121.521 119.914 -0.146 0.000 2.255 622 V HA -0.231 3.947 4.120 0.098 0.000 0.243 622 V C 2.480 178.226 176.094 -0.580 0.000 1.038 622 V CA 2.057 64.141 62.300 -0.360 0.000 1.008 622 V CB -0.532 31.030 31.823 -0.435 0.000 0.645 622 V HN 0.436 nan 8.190 nan 0.000 0.449 623 K N 0.024 120.064 120.400 -0.601 0.000 2.077 623 K HA -0.293 4.085 4.320 0.098 0.000 0.213 623 K C 2.425 178.902 176.600 -0.205 0.000 1.051 623 K CA 2.227 58.287 56.287 -0.378 0.000 0.929 623 K CB -0.431 31.996 32.500 -0.122 0.000 0.715 623 K HN 0.398 nan 8.250 nan 0.000 0.451 624 S N 0.052 115.671 115.700 -0.134 0.000 2.382 624 S HA -0.169 4.360 4.470 0.098 0.000 0.228 624 S C 1.938 176.517 174.600 -0.034 0.000 1.027 624 S CA 1.378 59.547 58.200 -0.052 0.000 0.991 624 S CB -0.116 63.071 63.200 -0.022 0.000 0.823 624 S HN 0.431 nan 8.310 nan 0.000 0.469 625 Q N 0.138 119.896 119.800 -0.071 0.000 2.016 625 Q HA 0.030 4.429 4.340 0.098 0.000 0.200 625 Q C 2.320 178.341 176.000 0.034 0.000 0.978 625 Q CA 1.458 57.269 55.803 0.013 0.000 0.833 625 Q CB -0.260 28.465 28.738 -0.022 0.000 0.895 625 Q HN 0.510 nan 8.270 nan 0.000 0.427 626 L N 0.000 121.096 121.223 -0.211 0.000 2.141 626 L HA -0.119 4.280 4.340 0.098 0.000 0.209 626 L C 1.076 177.959 176.870 0.022 0.000 1.094 626 L CA 0.565 55.267 54.840 -0.230 0.000 0.763 626 L CB -0.391 41.373 42.059 -0.491 0.000 0.908 626 L HN 0.240 nan 8.230 nan 0.000 0.437 627 R N 0.128 120.630 120.500 0.003 0.000 3.726 627 R HA -0.296 4.103 4.340 0.098 0.000 0.510 627 R C 1.028 177.388 176.300 0.100 0.000 0.241 627 R CA 1.773 57.910 56.100 0.062 0.000 1.592 627 R CB -1.120 29.236 30.300 0.093 0.000 0.955 627 R HN 0.500 nan 8.270 nan 0.000 0.585 628 N N 1.330 120.108 118.700 0.129 0.000 2.362 628 N HA -0.001 4.798 4.740 0.098 0.000 0.211 628 N C 0.101 175.784 175.510 0.288 0.000 1.170 628 N CA 0.826 53.983 53.050 0.178 0.000 0.828 628 N CB -0.445 38.105 38.487 0.105 0.000 1.034 628 N HN 0.409 nan 8.380 nan 0.000 0.475 629 N N -0.716 118.165 118.700 0.302 0.000 2.412 629 N HA 0.145 4.944 4.740 0.098 0.000 0.184 629 N C -0.115 175.625 175.510 0.384 0.000 1.101 629 N CA 0.033 53.349 53.050 0.443 0.000 0.881 629 N CB 0.296 39.117 38.487 0.557 0.000 0.969 629 N HN 0.346 nan 8.380 nan 0.000 0.459 630 A N 0.884 123.775 122.820 0.119 0.000 2.594 630 A HA 0.448 4.826 4.320 0.098 0.000 0.291 630 A C -1.290 176.135 177.584 -0.266 0.000 1.105 630 A CA -0.776 51.064 52.037 -0.327 0.000 0.694 630 A CB 1.410 20.083 19.000 -0.546 0.000 1.291 630 A HN 0.111 nan 8.150 nan 0.000 0.410 631 K N 1.256 121.374 120.400 -0.470 0.000 2.244 631 K HA 0.469 4.848 4.320 0.098 0.000 0.260 631 K C -0.882 175.637 176.600 -0.134 0.000 0.951 631 K CA -0.275 55.894 56.287 -0.197 0.000 0.826 631 K CB 1.409 33.792 32.500 -0.196 0.000 1.108 631 K HN 0.637 nan 8.250 nan 0.000 0.433 632 E N 3.104 123.256 120.200 -0.080 0.000 2.161 632 E HA -0.017 4.391 4.350 0.098 0.000 0.263 632 E C 0.765 177.266 176.600 -0.166 0.000 1.185 632 E CA -0.162 56.114 56.400 -0.207 0.000 0.938 632 E CB 0.191 29.808 29.700 -0.138 0.000 1.023 632 E HN 0.575 nan 8.360 nan 0.000 0.433 633 I N 0.373 120.831 120.570 -0.187 0.000 3.812 633 I HA 0.360 4.588 4.170 0.098 0.000 0.320 633 I C 0.725 176.786 176.117 -0.093 0.000 1.276 633 I CA 0.337 61.570 61.300 -0.111 0.000 1.164 633 I CB -1.079 36.871 38.000 -0.084 0.000 1.009 633 I HN 0.652 nan 8.210 nan 0.000 0.431 634 G N 0.969 109.693 108.800 -0.127 0.000 2.758 634 G HA2 -0.166 3.853 3.960 0.098 0.000 0.686 634 G HA3 -0.166 3.853 3.960 0.098 0.000 0.686 634 G C 0.110 174.988 174.900 -0.037 0.000 1.389 634 G CA -0.060 44.986 45.100 -0.090 0.000 0.845 634 G HN 1.088 nan 8.290 nan 0.000 0.572 635 N N -0.714 117.997 118.700 0.018 0.000 2.782 635 N HA -0.121 4.678 4.740 0.098 0.000 0.251 635 N C 1.632 177.189 175.510 0.079 0.000 1.101 635 N CA 3.111 56.195 53.050 0.056 0.000 0.764 635 N CB -1.177 37.336 38.487 0.043 0.000 1.122 635 N HN 2.742 nan 8.380 nan 0.000 0.561 636 G N -1.707 107.139 108.800 0.077 0.000 2.141 636 G HA2 -0.291 3.727 3.960 0.098 0.000 0.242 636 G HA3 -0.291 3.727 3.960 0.098 0.000 0.242 636 G C 0.220 175.255 174.900 0.225 0.000 0.982 636 G CA 0.400 45.616 45.100 0.193 0.000 0.662 636 G HN 0.554 nan 8.290 nan 0.000 0.527 637 C N 0.171 119.470 119.300 -0.002 0.000 2.376 637 C HA 0.829 5.347 4.460 0.098 0.000 0.335 637 C C -0.084 174.686 174.990 -0.368 0.000 1.229 637 C CA -0.816 58.188 59.018 -0.024 0.000 1.867 637 C CB 0.372 28.142 27.740 0.050 0.000 2.319 637 C HN 0.312 nan 8.230 nan 0.000 0.515 638 F N 1.577 121.501 119.950 -0.042 0.000 2.482 638 F HA 0.466 5.052 4.527 0.097 0.000 0.331 638 F C 0.262 175.854 175.800 -0.347 0.000 1.115 638 F CA -0.567 57.287 58.000 -0.244 0.000 0.955 638 F CB 0.990 39.747 39.000 -0.405 0.000 1.136 638 F HN 0.515 nan 8.300 nan 0.000 0.452 639 E N 3.601 123.671 120.200 -0.217 0.000 2.113 639 E HA 0.362 4.771 4.350 0.098 0.000 0.273 639 E C -1.188 175.174 176.600 -0.397 0.000 0.924 639 E CA -0.656 55.607 56.400 -0.229 0.000 0.764 639 E CB 0.764 30.369 29.700 -0.159 0.000 1.104 639 E HN 0.422 nan 8.360 nan 0.000 0.406 640 F N 2.959 122.779 119.950 -0.217 0.000 2.518 640 F HA 0.032 4.617 4.527 0.098 0.000 0.359 640 F C 0.934 176.564 175.800 -0.283 0.000 1.118 640 F CA 0.277 58.087 58.000 -0.317 0.000 1.287 640 F CB 0.382 39.128 39.000 -0.423 0.000 1.132 640 F HN 0.653 nan 8.300 nan 0.000 0.587 641 Y N 0.181 120.537 120.300 0.093 0.000 2.420 641 Y HA -0.084 4.524 4.550 0.098 0.000 0.292 641 Y C 1.735 177.726 175.900 0.152 0.000 1.119 641 Y CA 0.513 58.680 58.100 0.111 0.000 1.229 641 Y CB -0.138 38.395 38.460 0.123 0.000 1.026 641 Y HN 0.565 nan 8.280 nan 0.000 0.554 642 H N -0.632 118.656 119.070 0.364 0.000 2.885 642 H HA 0.445 5.059 4.556 0.098 0.000 0.263 642 H C -0.737 174.686 175.328 0.158 0.000 1.564 642 H CA -0.907 55.286 56.048 0.241 0.000 1.632 642 H CB 0.683 30.592 29.762 0.244 0.000 1.650 642 H HN -0.225 nan 8.280 nan 0.000 0.928 643 K N 0.232 120.848 120.400 0.360 0.000 2.265 643 K HA 0.290 4.669 4.320 0.098 0.000 0.267 643 K C -1.629 175.071 176.600 0.167 0.000 0.994 643 K CA -0.395 55.990 56.287 0.164 0.000 0.860 643 K CB 1.051 33.619 32.500 0.113 0.000 1.099 643 K HN 0.588 nan 8.250 nan 0.000 0.448 644 C N 5.854 125.093 119.300 -0.102 0.000 2.250 644 C HA 0.353 4.872 4.460 0.098 0.000 0.319 644 C C -0.535 174.344 174.990 -0.185 0.000 1.124 644 C CA -0.880 57.981 59.018 -0.262 0.000 1.527 644 C CB -1.526 25.644 27.740 -0.950 0.000 2.001 644 C HN 0.980 nan 8.230 nan 0.000 0.435 645 D N 2.580 122.912 120.400 -0.113 0.000 2.414 645 D HA 0.124 4.823 4.640 0.098 0.000 0.251 645 D C 0.903 177.121 176.300 -0.136 0.000 1.252 645 D CA -0.167 53.775 54.000 -0.098 0.000 0.999 645 D CB 0.667 41.425 40.800 -0.071 0.000 1.093 645 D HN 0.339 nan 8.370 nan 0.000 0.515 646 D N -0.507 119.820 120.400 -0.121 0.000 2.116 646 D HA -0.179 4.519 4.640 0.098 0.000 0.193 646 D C 1.723 177.929 176.300 -0.157 0.000 0.998 646 D CA 1.397 55.301 54.000 -0.160 0.000 0.836 646 D CB -0.166 40.568 40.800 -0.110 0.000 0.951 646 D HN 0.620 nan 8.370 nan 0.000 0.449 647 E N -0.232 119.898 120.200 -0.116 0.000 2.118 647 E HA -0.168 4.241 4.350 0.098 0.000 0.195 647 E C 2.254 178.790 176.600 -0.107 0.000 0.992 647 E CA 0.835 57.173 56.400 -0.103 0.000 0.804 647 E CB -0.203 29.443 29.700 -0.089 0.000 0.741 647 E HN 0.315 nan 8.360 nan 0.000 0.458 648 C N 0.833 120.065 119.300 -0.114 0.000 2.476 648 C HA -0.077 4.442 4.460 0.098 0.000 0.278 648 C C 2.582 177.522 174.990 -0.084 0.000 1.274 648 C CA 0.354 59.324 59.018 -0.081 0.000 1.713 648 C CB -0.598 27.096 27.740 -0.078 0.000 2.039 648 C HN 0.363 nan 8.230 nan 0.000 0.484 649 M N 0.716 120.207 119.600 -0.182 0.000 2.082 649 M HA -0.137 4.401 4.480 0.098 0.000 0.258 649 M C 2.006 178.184 176.300 -0.203 0.000 1.069 649 M CA 1.889 57.056 55.300 -0.222 0.000 1.102 649 M CB -1.764 30.604 32.600 -0.388 0.000 1.336 649 M HN 0.426 nan 8.290 nan 0.000 0.404 650 E N 0.828 120.915 120.200 -0.189 0.000 2.160 650 E HA -0.138 4.270 4.350 0.098 0.000 0.195 650 E C 2.056 178.594 176.600 -0.104 0.000 0.991 650 E CA 1.824 58.134 56.400 -0.150 0.000 0.810 650 E CB -0.195 29.435 29.700 -0.116 0.000 0.742 650 E HN 0.573 nan 8.360 nan 0.000 0.466 651 S N -1.278 114.383 115.700 -0.064 0.000 2.387 651 S HA -0.079 4.449 4.470 0.098 0.000 0.226 651 S C 2.112 176.724 174.600 0.019 0.000 1.026 651 S CA 1.046 59.241 58.200 -0.008 0.000 0.972 651 S CB -0.491 62.722 63.200 0.022 0.000 0.814 651 S HN 0.104 nan 8.310 nan 0.000 0.477 652 V N 2.450 122.364 119.914 -0.000 0.000 2.343 652 V HA -0.149 4.029 4.120 0.098 0.000 0.247 652 V C 2.648 178.643 176.094 -0.165 0.000 1.051 652 V CA 2.137 64.398 62.300 -0.065 0.000 1.036 652 V CB -0.750 30.999 31.823 -0.122 0.000 0.654 652 V HN 0.520 nan 8.190 nan 0.000 0.451 653 K N 0.150 120.371 120.400 -0.298 0.000 2.057 653 K HA -0.129 4.249 4.320 0.098 0.000 0.206 653 K C 2.040 178.579 176.600 -0.101 0.000 1.050 653 K CA 1.471 57.511 56.287 -0.413 0.000 0.935 653 K CB -0.329 31.873 32.500 -0.496 0.000 0.715 653 K HN 0.336 nan 8.250 nan 0.000 0.439 654 N N 0.169 118.831 118.700 -0.064 0.000 2.272 654 N HA -0.095 4.703 4.740 0.098 0.000 0.185 654 N C 0.912 176.435 175.510 0.021 0.000 1.014 654 N CA 1.479 54.525 53.050 -0.006 0.000 0.870 654 N CB -0.085 38.394 38.487 -0.012 0.000 0.975 654 N HN 0.436 nan 8.380 nan 0.000 0.433 655 G N -1.541 107.271 108.800 0.021 0.000 2.171 655 G HA2 -0.230 3.789 3.960 0.098 0.000 0.238 655 G HA3 -0.230 3.789 3.960 0.098 0.000 0.238 655 G C 0.579 175.510 174.900 0.052 0.000 1.039 655 G CA 0.669 45.795 45.100 0.043 0.000 0.759 655 G HN 0.363 nan 8.290 nan 0.000 0.501 656 T N -0.875 113.713 114.554 0.056 0.000 3.040 656 T HA 0.207 4.615 4.350 0.098 0.000 0.266 656 T C 1.518 176.255 174.700 0.062 0.000 1.005 656 T CA 0.636 62.760 62.100 0.041 0.000 0.906 656 T CB 0.079 68.951 68.868 0.007 0.000 1.082 656 T HN 0.460 nan 8.240 nan 0.000 0.531 657 Y N 3.141 123.429 120.300 -0.019 0.000 2.030 657 Y HA -0.259 4.349 4.550 0.098 0.000 0.272 657 Y C 0.638 176.534 175.900 -0.007 0.000 1.185 657 Y CA 1.922 60.018 58.100 -0.007 0.000 1.120 657 Y CB -0.244 38.236 38.460 0.033 0.000 0.955 657 Y HN 0.208 nan 8.280 nan 0.000 0.495 658 D N -0.559 119.759 120.400 -0.136 0.000 3.620 658 D HA -0.281 4.417 4.640 0.098 0.000 0.237 658 D C -1.271 174.827 176.300 -0.338 0.000 1.111 658 D CA 1.502 55.385 54.000 -0.195 0.000 1.070 658 D CB -1.542 39.163 40.800 -0.159 0.000 0.891 658 D HN 0.635 nan 8.370 nan 0.000 0.412 659 Y N -0.549 119.509 120.300 -0.402 0.000 2.380 659 Y HA 0.181 4.789 4.550 0.098 0.000 0.320 659 Y C -2.066 173.812 175.900 -0.036 0.000 1.272 659 Y CA -1.629 56.302 58.100 -0.283 0.000 1.165 659 Y CB 1.415 39.596 38.460 -0.465 0.000 1.319 659 Y HN 0.015 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 -0.022 0.000 0.800 660 P CB 0.000 31.630 31.700 -0.116 0.000 0.726