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 3htt_1_B DATA FIRST_RESID 501 DATA SEQUENCE GLFGAMAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSIIEKMN 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 3.960 3.960 0.000 0.000 0.244 501 G C 0.000 174.880 174.900 -0.034 0.000 0.946 501 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 502 L N 0.299 121.501 121.223 -0.035 0.000 2.156 502 L HA 0.429 4.769 4.340 0.000 0.000 0.208 502 L C 1.787 178.415 176.870 -0.403 0.000 1.095 502 L CA 1.665 56.365 54.840 -0.233 0.000 0.770 502 L CB -0.299 41.576 42.059 -0.308 0.000 0.914 502 L HN 0.332 nan 8.230 nan 0.000 0.439 503 F N -1.118 118.808 119.950 -0.040 0.000 2.639 503 F HA 0.396 4.923 4.527 0.000 0.000 0.302 503 F C 1.837 177.622 175.800 -0.025 0.000 1.097 503 F CA 0.333 58.316 58.000 -0.028 0.000 1.294 503 F CB -0.175 38.798 39.000 -0.045 0.000 1.027 503 F HN 0.089 nan 8.300 nan 0.000 0.550 504 G N 0.567 109.407 108.800 0.066 0.000 2.353 504 G HA2 -0.432 3.528 3.960 0.000 0.000 0.258 504 G HA3 -0.432 3.528 3.960 0.000 0.000 0.258 504 G C 1.494 176.264 174.900 -0.216 0.000 1.013 504 G CA 0.660 45.777 45.100 0.030 0.000 0.622 504 G HN 0.550 nan 8.290 nan 0.000 0.535 505 A N 0.251 122.837 122.820 -0.391 0.000 1.824 505 A HA 0.483 4.803 4.320 0.000 0.000 0.215 505 A C 1.417 178.638 177.584 -0.604 0.000 1.209 505 A CA 2.012 53.524 52.037 -0.875 0.000 0.614 505 A CB -0.293 18.329 19.000 -0.629 0.000 0.852 505 A HN 0.770 nan 8.150 nan 0.000 0.447 506 M N -1.084 118.301 119.600 -0.358 0.000 2.248 506 M HA 0.382 4.862 4.480 0.000 0.000 0.345 506 M C 0.980 177.152 176.300 -0.215 0.000 1.243 506 M CA 1.027 56.164 55.300 -0.271 0.000 1.090 506 M CB 0.016 32.505 32.600 -0.185 0.000 1.683 506 M HN 1.081 nan 8.290 nan 0.000 0.450 507 A N 2.596 125.299 122.820 -0.194 0.000 2.771 507 A HA -0.136 4.185 4.320 0.000 0.000 0.294 507 A C 0.829 178.336 177.584 -0.129 0.000 1.500 507 A CA 1.323 53.279 52.037 -0.136 0.000 0.829 507 A CB -2.321 16.619 19.000 -0.100 0.000 0.998 507 A HN 1.106 nan 8.150 nan 0.000 0.526 508 G N -1.273 107.416 108.800 -0.185 0.000 3.088 508 G HA2 0.488 4.448 3.960 0.000 0.000 0.197 508 G HA3 0.488 4.448 3.960 0.000 0.000 0.197 508 G C 0.594 175.438 174.900 -0.095 0.000 1.611 508 G CA 0.270 45.287 45.100 -0.139 0.000 0.771 508 G HN 1.113 nan 8.290 nan 0.000 0.789 509 F N 0.300 120.161 119.950 -0.147 0.000 2.748 509 F HA 0.513 5.041 4.527 0.000 0.000 0.299 509 F C 0.573 176.253 175.800 -0.200 0.000 1.154 509 F CA -0.307 57.588 58.000 -0.176 0.000 1.446 509 F CB -0.046 38.821 39.000 -0.222 0.000 1.112 509 F HN -0.092 nan 8.300 nan 0.000 0.584 510 I N 2.555 122.887 120.570 -0.398 0.000 2.750 510 I HA 0.121 4.291 4.170 0.000 0.000 0.279 510 I C 0.692 176.643 176.117 -0.276 0.000 1.206 510 I CA -0.253 60.849 61.300 -0.331 0.000 1.101 510 I CB 0.757 38.440 38.000 -0.529 0.000 1.431 510 I HN 0.185 nan 8.210 nan 0.000 0.551 511 E N 2.280 122.387 120.200 -0.156 0.000 2.401 511 E HA 0.005 4.355 4.350 0.000 0.000 0.199 511 E C 0.878 177.409 176.600 -0.115 0.000 1.023 511 E CA 0.240 56.567 56.400 -0.121 0.000 0.859 511 E CB 0.240 29.901 29.700 -0.065 0.000 0.780 511 E HN 0.586 nan 8.360 nan 0.000 0.523 512 G N 0.035 108.756 108.800 -0.132 0.000 2.605 512 G HA2 0.543 4.504 3.960 0.000 0.000 0.296 512 G HA3 0.543 4.504 3.960 0.000 0.000 0.296 512 G C -0.721 174.067 174.900 -0.187 0.000 1.304 512 G CA -0.457 44.579 45.100 -0.106 0.000 0.941 512 G HN 0.156 nan 8.290 nan 0.000 0.475 513 G N -1.116 107.613 108.800 -0.119 0.000 2.437 513 G HA2 0.482 4.442 3.960 0.000 0.000 0.319 513 G HA3 0.482 4.442 3.960 0.000 0.000 0.319 513 G C -0.987 173.935 174.900 0.036 0.000 1.158 513 G CA -0.571 44.444 45.100 -0.141 0.000 0.899 513 G HN 0.405 nan 8.290 nan 0.000 0.502 514 W N 1.866 123.138 121.300 -0.047 0.000 2.316 514 W HA 0.355 5.016 4.660 0.000 0.000 0.339 514 W C 1.136 177.541 176.519 -0.191 0.000 1.002 514 W CA -1.182 56.105 57.345 -0.098 0.000 1.465 514 W CB 0.409 29.831 29.460 -0.063 0.000 1.300 514 W HN 0.475 nan 8.180 nan 0.000 0.378 515 T N 1.715 116.300 114.554 0.051 0.000 2.929 515 T HA -0.116 4.234 4.350 0.000 0.000 0.271 515 T C 1.913 176.521 174.700 -0.153 0.000 1.085 515 T CA 2.101 64.180 62.100 -0.035 0.000 1.125 515 T CB 0.102 68.962 68.868 -0.014 0.000 0.874 515 T HN 0.557 nan 8.240 nan 0.000 0.494 516 G N 0.254 108.833 108.800 -0.368 0.000 2.572 516 G HA2 0.076 4.037 3.960 0.000 0.000 0.216 516 G HA3 0.076 4.037 3.960 0.000 0.000 0.216 516 G C 0.630 175.046 174.900 -0.807 0.000 1.133 516 G CA -0.222 44.472 45.100 -0.676 0.000 0.791 516 G HN 0.471 nan 8.290 nan 0.000 0.538 517 M N 2.220 121.447 119.600 -0.622 0.000 2.151 517 M HA 0.409 4.890 4.480 0.000 0.000 0.349 517 M C 0.532 176.791 176.300 -0.069 0.000 1.284 517 M CA -0.314 54.863 55.300 -0.204 0.000 1.173 517 M CB 0.391 33.075 32.600 0.139 0.000 1.469 517 M HN 0.205 nan 8.290 nan 0.000 0.439 518 I N 1.389 121.928 120.570 -0.052 0.000 3.877 518 I HA 0.332 4.502 4.170 0.000 0.000 0.332 518 I C -0.199 175.898 176.117 -0.034 0.000 1.525 518 I CA -0.360 60.916 61.300 -0.040 0.000 1.146 518 I CB -0.004 37.970 38.000 -0.043 0.000 1.137 518 I HN 0.529 nan 8.210 nan 0.000 0.424 519 D N 0.415 120.804 120.400 -0.018 0.000 2.599 519 D HA 0.443 5.083 4.640 0.000 0.000 0.249 519 D C 0.419 176.678 176.300 -0.068 0.000 1.313 519 D CA -0.199 53.780 54.000 -0.035 0.000 0.815 519 D CB 0.861 41.663 40.800 0.004 0.000 1.077 519 D HN 0.409 nan 8.370 nan 0.000 0.492 520 G N -0.864 107.877 108.800 -0.098 0.000 2.328 520 G HA2 0.182 4.142 3.960 0.000 0.000 0.295 520 G HA3 0.182 4.142 3.960 0.000 0.000 0.295 520 G C -0.916 173.902 174.900 -0.136 0.000 1.413 520 G CA -0.772 44.228 45.100 -0.166 0.000 0.817 520 G HN -0.063 nan 8.290 nan 0.000 0.546 521 W N -0.474 120.604 121.300 -0.370 0.000 2.525 521 W HA 0.313 4.973 4.660 0.000 0.000 0.288 521 W C 0.048 176.250 176.519 -0.528 0.000 1.200 521 W CA 0.512 57.497 57.345 -0.599 0.000 1.349 521 W CB -0.214 28.591 29.460 -1.091 0.000 1.102 521 W HN 0.381 nan 8.180 nan 0.000 0.558 522 Y N -0.435 119.959 120.300 0.157 0.000 2.446 522 Y HA 0.720 5.270 4.550 0.000 0.000 0.345 522 Y C 0.703 176.585 175.900 -0.031 0.000 0.984 522 Y CA -1.254 56.847 58.100 0.002 0.000 1.058 522 Y CB 1.203 39.635 38.460 -0.046 0.000 1.220 522 Y HN -0.094 nan 8.280 nan 0.000 0.455 523 G N 0.441 109.286 108.800 0.075 0.000 2.500 523 G HA2 0.508 4.469 3.960 0.000 0.000 0.299 523 G HA3 0.508 4.469 3.960 0.000 0.000 0.299 523 G C -2.127 172.756 174.900 -0.029 0.000 1.242 523 G CA -0.805 44.244 45.100 -0.084 0.000 0.859 523 G HN 0.396 nan 8.290 nan 0.000 0.481 524 Y N -0.974 119.655 120.300 0.549 0.000 2.686 524 Y HA 0.820 5.370 4.550 0.000 0.000 0.330 524 Y C -0.028 176.057 175.900 0.308 0.000 1.082 524 Y CA -0.966 57.454 58.100 0.533 0.000 1.158 524 Y CB 2.011 40.658 38.460 0.312 0.000 1.333 524 Y HN 0.630 nan 8.280 nan 0.000 0.519 525 H N 1.509 120.686 119.070 0.179 0.000 3.287 525 H HA 0.164 4.720 4.556 0.000 0.000 0.330 525 H C -1.491 173.776 175.328 -0.101 0.000 1.064 525 H CA -0.561 55.288 56.048 -0.331 0.000 1.544 525 H CB 0.655 29.793 29.762 -1.041 0.000 1.918 525 H HN 0.974 nan 8.280 nan 0.000 0.477 526 H N 3.114 121.904 119.070 -0.468 0.000 2.517 526 H HA 0.516 5.072 4.556 0.000 0.000 0.346 526 H C -0.981 174.113 175.328 -0.390 0.000 1.222 526 H CA -0.858 55.041 56.048 -0.249 0.000 1.314 526 H CB 2.311 31.973 29.762 -0.165 0.000 1.609 526 H HN 0.449 nan 8.280 nan 0.000 0.571 527 Q N 2.069 121.744 119.800 -0.210 0.000 2.444 527 Q HA 0.233 4.573 4.340 0.000 0.000 0.239 527 Q C -1.853 174.125 176.000 -0.036 0.000 0.853 527 Q CA -0.508 55.173 55.803 -0.204 0.000 0.856 527 Q CB 0.789 29.484 28.738 -0.071 0.000 1.413 527 Q HN 0.990 nan 8.270 nan 0.000 0.437 528 N N 0.807 119.490 118.700 -0.028 0.000 3.102 528 N HA 0.335 5.076 4.740 0.000 0.000 0.299 528 N C 0.016 175.511 175.510 -0.026 0.000 1.482 528 N CA -0.625 52.413 53.050 -0.019 0.000 0.785 528 N CB 0.422 38.890 38.487 -0.032 0.000 1.680 528 N HN 0.296 nan 8.380 nan 0.000 0.594 529 E N -1.066 119.117 120.200 -0.028 0.000 2.331 529 E HA -0.171 4.179 4.350 0.000 0.000 0.199 529 E C 0.922 177.511 176.600 -0.019 0.000 1.008 529 E CA 1.162 57.549 56.400 -0.022 0.000 0.843 529 E CB 0.052 29.740 29.700 -0.020 0.000 0.761 529 E HN 0.538 nan 8.360 nan 0.000 0.507 530 Q N -0.772 119.018 119.800 -0.017 0.000 2.339 530 Q HA 0.179 4.520 4.340 0.000 0.000 0.205 530 Q C 0.499 176.496 176.000 -0.005 0.000 0.925 530 Q CA 0.928 56.724 55.803 -0.011 0.000 0.898 530 Q CB 0.868 29.599 28.738 -0.013 0.000 1.013 530 Q HN 0.197 nan 8.270 nan 0.000 0.504 531 G N -1.451 107.344 108.800 -0.007 0.000 2.336 531 G HA2 0.414 4.375 3.960 0.000 0.000 0.286 531 G HA3 0.414 4.375 3.960 0.000 0.000 0.286 531 G C -1.411 173.405 174.900 -0.141 0.000 1.269 531 G CA -0.197 44.881 45.100 -0.037 0.000 0.873 531 G HN 0.473 nan 8.290 nan 0.000 0.494 532 S N -1.918 113.622 115.700 -0.266 0.000 2.643 532 S HA 1.026 5.497 4.470 0.000 0.000 0.270 532 S C -0.153 174.065 174.600 -0.637 0.000 1.166 532 S CA 0.524 58.278 58.200 -0.744 0.000 0.815 532 S CB 1.579 64.449 63.200 -0.551 0.000 1.139 532 S HN 2.846 nan 8.310 nan 0.000 0.472 533 G N -0.352 107.859 108.800 -0.982 0.000 2.336 533 G HA2 0.433 4.393 3.960 0.000 0.000 0.300 533 G HA3 0.433 4.393 3.960 0.000 0.000 0.300 533 G C -2.320 172.246 174.900 -0.556 0.000 1.375 533 G CA -0.861 43.939 45.100 -0.500 0.000 0.885 533 G HN 0.748 nan 8.290 nan 0.000 0.599 534 Y N -0.304 119.969 120.300 -0.045 0.000 2.453 534 Y HA 0.784 5.334 4.550 0.000 0.000 0.326 534 Y C 0.707 176.678 175.900 0.118 0.000 1.186 534 Y CA -0.046 58.071 58.100 0.027 0.000 1.200 534 Y CB 2.378 40.853 38.460 0.025 0.000 1.247 534 Y HN 1.097 nan 8.280 nan 0.000 0.482 535 A N 0.951 123.994 122.820 0.371 0.000 2.456 535 A HA 0.750 5.070 4.320 0.000 0.000 0.288 535 A C -1.158 176.639 177.584 0.354 0.000 1.042 535 A CA -0.589 51.638 52.037 0.315 0.000 0.738 535 A CB 0.304 19.478 19.000 0.290 0.000 1.266 535 A HN 0.922 nan 8.150 nan 0.000 0.407 536 A N 1.986 124.948 122.820 0.237 0.000 2.401 536 A HA 0.509 4.830 4.320 0.000 0.000 0.259 536 A C 0.160 177.853 177.584 0.181 0.000 1.103 536 A CA -0.151 51.990 52.037 0.173 0.000 0.789 536 A CB 0.175 19.227 19.000 0.087 0.000 1.035 536 A HN 0.785 nan 8.150 nan 0.000 0.491 537 D N 2.246 122.715 120.400 0.115 0.000 2.344 537 D HA 0.060 4.700 4.640 0.000 0.000 0.253 537 D C 0.795 177.183 176.300 0.145 0.000 1.255 537 D CA -0.021 54.085 54.000 0.177 0.000 0.894 537 D CB 0.942 41.780 40.800 0.063 0.000 1.067 537 D HN 0.529 nan 8.370 nan 0.000 0.492 538 Q N 3.491 123.373 119.800 0.137 0.000 2.084 538 Q HA -0.139 4.202 4.340 0.000 0.000 0.202 538 Q C 1.626 177.680 176.000 0.089 0.000 0.978 538 Q CA 1.296 57.151 55.803 0.086 0.000 0.844 538 Q CB 0.122 28.902 28.738 0.070 0.000 0.898 538 Q HN 0.359 nan 8.270 nan 0.000 0.426 539 K N -0.185 120.281 120.400 0.109 0.000 2.002 539 K HA -0.079 4.242 4.320 0.000 0.000 0.209 539 K C 2.123 178.803 176.600 0.132 0.000 1.048 539 K CA 1.622 57.972 56.287 0.105 0.000 0.930 539 K CB -0.709 31.851 32.500 0.100 0.000 0.714 539 K HN 0.391 nan 8.250 nan 0.000 0.438 540 S N -0.403 115.395 115.700 0.164 0.000 2.447 540 S HA -0.073 4.397 4.470 0.000 0.000 0.233 540 S C 1.974 176.783 174.600 0.348 0.000 1.006 540 S CA 1.502 59.834 58.200 0.221 0.000 0.957 540 S CB -0.347 62.972 63.200 0.198 0.000 0.773 540 S HN 0.188 nan 8.310 nan 0.000 0.507 541 T N 1.746 116.446 114.554 0.243 0.000 2.770 541 T HA 0.011 4.361 4.350 0.000 0.000 0.258 541 T C 2.002 176.760 174.700 0.096 0.000 1.039 541 T CA 1.125 63.298 62.100 0.122 0.000 1.143 541 T CB -0.364 68.475 68.868 -0.049 0.000 0.866 541 T HN 0.230 nan 8.240 nan 0.000 0.428 542 Q N 1.464 121.301 119.800 0.061 0.000 2.030 542 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 542 Q C 2.278 178.348 176.000 0.118 0.000 0.986 542 Q CA 1.660 57.490 55.803 0.044 0.000 0.843 542 Q CB -0.836 27.925 28.738 0.038 0.000 0.904 542 Q HN 0.429 nan 8.270 nan 0.000 0.420 543 N N 0.304 119.098 118.700 0.157 0.000 2.137 543 N HA -0.163 4.578 4.740 0.000 0.000 0.190 543 N C 1.483 177.177 175.510 0.306 0.000 1.017 543 N CA 1.688 54.854 53.050 0.194 0.000 0.859 543 N CB -0.353 38.243 38.487 0.181 0.000 1.002 543 N HN 0.322 nan 8.380 nan 0.000 0.428 544 A N 0.313 123.378 122.820 0.407 0.000 1.930 544 A HA -0.023 4.297 4.320 0.000 0.000 0.217 544 A C 2.212 180.192 177.584 0.659 0.000 1.175 544 A CA 0.824 53.244 52.037 0.638 0.000 0.627 544 A CB -0.514 18.946 19.000 0.766 0.000 0.815 544 A HN 0.225 nan 8.150 nan 0.000 0.443 545 I N -0.220 120.609 120.570 0.431 0.000 2.163 545 I HA -0.217 3.953 4.170 0.000 0.000 0.240 545 I C 1.947 178.184 176.117 0.201 0.000 1.081 545 I CA 1.415 62.868 61.300 0.256 0.000 1.353 545 I CB -0.465 37.493 38.000 -0.070 0.000 1.054 545 I HN 0.255 nan 8.210 nan 0.000 0.407 546 D N 1.055 121.544 120.400 0.150 0.000 2.106 546 D HA -0.181 4.460 4.640 0.000 0.000 0.191 546 D C 2.096 178.459 176.300 0.104 0.000 0.997 546 D CA 1.786 55.849 54.000 0.104 0.000 0.834 546 D CB -0.717 40.136 40.800 0.089 0.000 0.956 546 D HN 0.421 nan 8.370 nan 0.000 0.448 547 G N 1.291 110.174 108.800 0.137 0.000 2.459 547 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 547 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 547 G C 1.618 176.522 174.900 0.006 0.000 1.183 547 G CA 0.513 45.637 45.100 0.040 0.000 0.776 547 G HN 0.165 nan 8.290 nan 0.000 0.552 548 I N 1.485 122.120 120.570 0.109 0.000 2.208 548 I HA -0.143 4.027 4.170 0.000 0.000 0.245 548 I C 2.952 179.123 176.117 0.091 0.000 1.097 548 I CA 1.625 62.986 61.300 0.102 0.000 1.363 548 I CB -1.640 36.526 38.000 0.276 0.000 1.051 548 I HN 0.123 nan 8.210 nan 0.000 0.413 549 T N 1.065 115.688 114.554 0.115 0.000 2.684 549 T HA -0.215 4.136 4.350 0.000 0.000 0.267 549 T C 1.854 176.577 174.700 0.039 0.000 1.036 549 T CA 1.740 63.884 62.100 0.074 0.000 1.148 549 T CB -0.410 68.496 68.868 0.063 0.000 0.863 549 T HN 0.369 nan 8.240 nan 0.000 0.436 550 N N 0.977 119.693 118.700 0.027 0.000 2.166 550 N HA -0.129 4.611 4.740 0.000 0.000 0.186 550 N C 1.990 177.494 175.510 -0.010 0.000 1.019 550 N CA 1.166 54.219 53.050 0.006 0.000 0.856 550 N CB -0.136 38.350 38.487 -0.001 0.000 0.993 550 N HN 0.397 nan 8.380 nan 0.000 0.426 551 K N 0.799 121.184 120.400 -0.025 0.000 2.057 551 K HA -0.071 4.249 4.320 0.000 0.000 0.207 551 K C 1.941 178.533 176.600 -0.014 0.000 1.049 551 K CA 1.054 57.317 56.287 -0.040 0.000 0.931 551 K CB 0.059 32.513 32.500 -0.077 0.000 0.714 551 K HN -0.009 nan 8.250 nan 0.000 0.440 552 V N 1.947 121.864 119.914 0.005 0.000 2.358 552 V HA -0.243 3.877 4.120 0.000 0.000 0.246 552 V C 1.839 177.938 176.094 0.008 0.000 1.047 552 V CA 2.108 64.416 62.300 0.014 0.000 1.035 552 V CB -0.783 31.058 31.823 0.031 0.000 0.658 552 V HN 0.438 nan 8.190 nan 0.000 0.452 553 N N 0.171 118.876 118.700 0.008 0.000 2.058 553 N HA -0.177 4.564 4.740 0.000 0.000 0.191 553 N C 2.066 177.576 175.510 0.000 0.000 1.037 553 N CA 1.584 54.637 53.050 0.004 0.000 0.848 553 N CB -0.234 38.257 38.487 0.005 0.000 1.021 553 N HN 0.347 nan 8.380 nan 0.000 0.422 554 S N 1.395 117.094 115.700 -0.002 0.000 2.380 554 S HA -0.181 4.289 4.470 0.000 0.000 0.229 554 S C 1.997 176.598 174.600 0.002 0.000 1.050 554 S CA 1.162 59.361 58.200 -0.002 0.000 1.100 554 S CB -0.513 62.682 63.200 -0.008 0.000 0.984 554 S HN 0.272 nan 8.310 nan 0.000 0.434 555 I N 0.682 121.253 120.570 0.002 0.000 2.399 555 I HA -0.204 3.967 4.170 0.000 0.000 0.254 555 I C 1.880 177.998 176.117 0.002 0.000 1.146 555 I CA 1.155 62.459 61.300 0.008 0.000 1.412 555 I CB -0.393 37.611 38.000 0.007 0.000 1.076 555 I HN 0.285 nan 8.210 nan 0.000 0.432 556 I N -0.240 120.327 120.570 -0.005 0.000 2.522 556 I HA -0.104 4.066 4.170 0.000 0.000 0.240 556 I C 2.399 178.505 176.117 -0.018 0.000 1.078 556 I CA 0.438 61.728 61.300 -0.015 0.000 1.422 556 I CB -0.366 37.627 38.000 -0.013 0.000 1.188 556 I HN 0.051 nan 8.210 nan 0.000 0.442 557 E N 1.360 121.554 120.200 -0.010 0.000 2.171 557 E HA -0.229 4.121 4.350 0.000 0.000 0.197 557 E C 1.666 178.262 176.600 -0.007 0.000 0.997 557 E CA 1.086 57.480 56.400 -0.009 0.000 0.810 557 E CB -0.423 29.275 29.700 -0.004 0.000 0.738 557 E HN 0.316 nan 8.360 nan 0.000 0.467 558 K N 0.355 120.755 120.400 -0.001 0.000 2.525 558 K HA 0.037 4.357 4.320 0.000 0.000 0.192 558 K C 0.841 177.446 176.600 0.008 0.000 1.029 558 K CA -0.021 56.272 56.287 0.010 0.000 1.029 558 K CB -0.404 32.110 32.500 0.023 0.000 0.814 558 K HN 0.134 nan 8.250 nan 0.000 0.503 559 M N 1.845 121.432 119.600 -0.022 0.000 2.151 559 M HA 0.090 4.570 4.480 0.000 0.000 0.349 559 M C -0.372 175.886 176.300 -0.070 0.000 1.284 559 M CA -0.093 55.168 55.300 -0.064 0.000 1.173 559 M CB 0.044 32.572 32.600 -0.121 0.000 1.469 559 M HN 0.030 nan 8.290 nan 0.000 0.439 560 N N 2.853 121.525 118.700 -0.048 0.000 2.529 560 N HA 0.537 5.277 4.740 0.000 0.000 0.278 560 N C -1.291 174.172 175.510 -0.078 0.000 1.146 560 N CA -0.135 52.890 53.050 -0.041 0.000 0.980 560 N CB 0.750 39.232 38.487 -0.007 0.000 1.124 560 N HN 0.722 nan 8.380 nan 0.000 0.458 561 T N -0.199 114.314 114.554 -0.068 0.000 3.041 561 T HA 0.208 4.558 4.350 0.000 0.000 0.321 561 T C -1.122 173.553 174.700 -0.043 0.000 1.184 561 T CA -1.099 60.949 62.100 -0.086 0.000 1.050 561 T CB 1.763 70.557 68.868 -0.123 0.000 1.159 561 T HN 0.492 nan 8.240 nan 0.000 0.469 562 Q N 2.112 121.892 119.800 -0.035 0.000 2.297 562 Q HA 0.553 4.893 4.340 0.000 0.000 0.269 562 Q C -0.675 175.343 176.000 0.031 0.000 1.051 562 Q CA -1.046 54.769 55.803 0.021 0.000 0.869 562 Q CB 1.496 30.253 28.738 0.032 0.000 1.346 562 Q HN 0.715 nan 8.270 nan 0.000 0.457 563 F N 1.365 121.297 119.950 -0.030 0.000 2.608 563 F HA 0.208 4.735 4.527 0.000 0.000 0.380 563 F C -0.581 175.205 175.800 -0.024 0.000 1.083 563 F CA 1.116 59.100 58.000 -0.027 0.000 1.266 563 F CB 0.567 39.555 39.000 -0.020 0.000 1.076 563 F HN 0.496 nan 8.300 nan 0.000 0.574 564 T N 4.345 118.522 114.554 -0.629 0.000 2.885 564 T HA 0.656 5.006 4.350 0.000 0.000 0.322 564 T C -1.431 173.018 174.700 -0.419 0.000 1.387 564 T CA -0.501 61.400 62.100 -0.332 0.000 1.041 564 T CB 1.477 70.243 68.868 -0.170 0.000 1.287 564 T HN 0.747 nan 8.240 nan 0.000 0.491 565 A N 1.890 124.597 122.820 -0.189 0.000 2.310 565 A HA 0.661 4.981 4.320 0.000 0.000 0.304 565 A C 0.958 178.507 177.584 -0.059 0.000 1.231 565 A CA -0.544 51.416 52.037 -0.128 0.000 0.799 565 A CB 0.518 19.492 19.000 -0.044 0.000 1.162 565 A HN 0.689 nan 8.150 nan 0.000 0.486 566 V N 2.923 122.804 119.914 -0.054 0.000 2.358 566 V HA -0.064 4.057 4.120 0.000 0.000 0.246 566 V C 2.005 178.110 176.094 0.019 0.000 1.047 566 V CA 1.858 64.156 62.300 -0.003 0.000 1.035 566 V CB -1.115 30.709 31.823 0.002 0.000 0.658 566 V HN 0.950 nan 8.190 nan 0.000 0.452 567 G N -0.498 108.302 108.800 0.001 0.000 2.647 567 G HA2 0.170 4.130 3.960 0.000 0.000 0.234 567 G HA3 0.170 4.130 3.960 0.000 0.000 0.234 567 G C 0.648 175.536 174.900 -0.020 0.000 1.252 567 G CA 0.041 45.143 45.100 0.003 0.000 0.846 567 G HN 0.205 nan 8.290 nan 0.000 0.589 568 K N -0.405 119.968 120.400 -0.045 0.000 2.585 568 K HA 0.119 4.439 4.320 0.000 0.000 0.198 568 K C 0.269 176.621 176.600 -0.414 0.000 1.403 568 K CA 0.252 56.416 56.287 -0.205 0.000 1.021 568 K CB 0.367 32.787 32.500 -0.133 0.000 1.558 568 K HN 0.769 nan 8.250 nan 0.000 0.524 569 E N 0.079 120.099 120.200 -0.301 0.000 7.068 569 E HA -0.170 4.180 4.350 0.000 0.000 0.216 569 E C -1.427 174.882 176.600 -0.485 0.000 1.080 569 E CA 0.300 56.542 56.400 -0.262 0.000 1.549 569 E CB -0.989 28.600 29.700 -0.185 0.000 0.929 569 E HN 0.074 nan 8.360 nan 0.000 0.281 570 F N 2.086 122.043 119.950 0.011 0.000 2.540 570 F HA 0.341 4.868 4.527 0.000 0.000 0.317 570 F C 0.812 176.617 175.800 0.008 0.000 1.104 570 F CA -0.997 57.009 58.000 0.010 0.000 0.913 570 F CB 1.349 40.355 39.000 0.010 0.000 1.170 570 F HN 0.347 nan 8.300 nan 0.000 0.450 571 N N 0.621 119.433 118.700 0.186 0.000 2.347 571 N HA 0.050 4.791 4.740 0.000 0.000 0.253 571 N C 0.518 176.086 175.510 0.096 0.000 1.274 571 N CA -0.387 52.727 53.050 0.107 0.000 0.941 571 N CB 0.067 38.596 38.487 0.070 0.000 1.200 571 N HN 0.733 nan 8.380 nan 0.000 0.514 572 N N -0.672 118.064 118.700 0.061 0.000 2.659 572 N HA -0.156 4.585 4.740 0.000 0.000 0.194 572 N C 0.256 175.786 175.510 0.032 0.000 1.140 572 N CA 0.527 53.602 53.050 0.042 0.000 0.936 572 N CB -0.211 38.294 38.487 0.030 0.000 0.970 572 N HN 0.464 nan 8.380 nan 0.000 0.449 573 L N 0.026 121.272 121.223 0.039 0.000 3.066 573 L HA 0.269 4.610 4.340 0.000 0.000 0.265 573 L C 0.041 176.926 176.870 0.025 0.000 1.232 573 L CA 0.058 54.913 54.840 0.026 0.000 1.031 573 L CB 0.336 42.410 42.059 0.025 0.000 1.379 573 L HN 0.181 nan 8.230 nan 0.000 0.563 574 E N -0.475 119.744 120.200 0.031 0.000 3.428 574 E HA 0.076 4.426 4.350 0.000 0.000 0.191 574 E C 0.932 177.475 176.600 -0.095 0.000 0.980 574 E CA -0.201 56.197 56.400 -0.003 0.000 1.305 574 E CB 0.861 30.632 29.700 0.118 0.000 1.105 574 E HN 0.066 nan 8.360 nan 0.000 0.455 575 R N 1.393 121.855 120.500 -0.064 0.000 2.081 575 R HA -0.053 4.287 4.340 0.000 0.000 0.235 575 R C 1.869 178.088 176.300 -0.134 0.000 1.131 575 R CA 1.680 57.732 56.100 -0.080 0.000 0.960 575 R CB -0.071 30.204 30.300 -0.041 0.000 0.856 575 R HN 0.055 nan 8.270 nan 0.000 0.436 576 R N 0.259 120.687 120.500 -0.120 0.000 2.094 576 R HA -0.115 4.225 4.340 0.000 0.000 0.239 576 R C 2.265 178.446 176.300 -0.199 0.000 1.137 576 R CA 2.413 58.437 56.100 -0.126 0.000 0.943 576 R CB -0.635 29.610 30.300 -0.091 0.000 0.850 576 R HN 0.533 nan 8.270 nan 0.000 0.433 577 I N -2.178 118.215 120.570 -0.296 0.000 2.761 577 I HA -0.043 4.127 4.170 0.000 0.000 0.261 577 I C 2.038 177.709 176.117 -0.744 0.000 1.198 577 I CA 1.273 62.310 61.300 -0.440 0.000 1.482 577 I CB -0.439 37.302 38.000 -0.431 0.000 1.100 577 I HN 0.205 nan 8.210 nan 0.000 0.445 578 E N 2.034 121.739 120.200 -0.824 0.000 2.110 578 E HA -0.228 4.122 4.350 0.000 0.000 0.193 578 E C 1.750 178.197 176.600 -0.256 0.000 0.988 578 E CA 1.349 57.354 56.400 -0.658 0.000 0.804 578 E CB 0.043 29.595 29.700 -0.246 0.000 0.745 578 E HN 0.529 nan 8.360 nan 0.000 0.458 579 N N 0.912 119.492 118.700 -0.200 0.000 2.270 579 N HA -0.124 4.616 4.740 0.000 0.000 0.181 579 N C 1.918 177.364 175.510 -0.107 0.000 1.016 579 N CA 0.470 53.453 53.050 -0.112 0.000 0.870 579 N CB -0.273 38.160 38.487 -0.091 0.000 0.979 579 N HN 0.263 nan 8.380 nan 0.000 0.431 580 L N 1.034 122.170 121.223 -0.145 0.000 2.046 580 L HA -0.184 4.156 4.340 0.000 0.000 0.208 580 L C 1.934 178.762 176.870 -0.070 0.000 1.077 580 L CA 1.513 56.289 54.840 -0.106 0.000 0.747 580 L CB -0.315 41.675 42.059 -0.115 0.000 0.896 580 L HN 0.125 nan 8.230 nan 0.000 0.432 581 N N 0.274 118.928 118.700 -0.077 0.000 2.223 581 N HA -0.278 4.462 4.740 0.000 0.000 0.185 581 N C 1.815 177.350 175.510 0.043 0.000 1.016 581 N CA 1.571 54.643 53.050 0.036 0.000 0.863 581 N CB -0.026 38.552 38.487 0.150 0.000 0.983 581 N HN 0.202 nan 8.380 nan 0.000 0.429 582 K N 0.903 121.306 120.400 0.005 0.000 2.025 582 K HA -0.091 4.229 4.320 0.000 0.000 0.207 582 K C 1.953 178.548 176.600 -0.009 0.000 1.049 582 K CA 1.111 57.406 56.287 0.012 0.000 0.933 582 K CB -0.159 32.339 32.500 -0.005 0.000 0.714 582 K HN 0.066 nan 8.250 nan 0.000 0.438 583 K N 0.202 120.579 120.400 -0.039 0.000 2.103 583 K HA -0.134 4.186 4.320 0.000 0.000 0.207 583 K C 1.755 178.295 176.600 -0.099 0.000 1.048 583 K CA 1.539 57.785 56.287 -0.068 0.000 0.930 583 K CB 0.002 32.454 32.500 -0.080 0.000 0.716 583 K HN 0.046 nan 8.250 nan 0.000 0.444 584 V N 1.781 121.650 119.914 -0.075 0.000 2.270 584 V HA -0.227 3.893 4.120 0.000 0.000 0.245 584 V C 1.828 177.914 176.094 -0.014 0.000 1.043 584 V CA 2.079 64.314 62.300 -0.109 0.000 1.014 584 V CB -0.457 31.384 31.823 0.031 0.000 0.645 584 V HN 0.363 nan 8.190 nan 0.000 0.447 585 D N 0.031 120.483 120.400 0.085 0.000 2.084 585 D HA -0.154 4.486 4.640 0.000 0.000 0.194 585 D C 1.964 178.327 176.300 0.105 0.000 0.990 585 D CA 1.460 55.547 54.000 0.144 0.000 0.826 585 D CB -0.413 40.456 40.800 0.116 0.000 0.971 585 D HN 0.372 nan 8.370 nan 0.000 0.453 586 D N 0.041 120.466 120.400 0.042 0.000 2.104 586 D HA -0.102 4.539 4.640 0.000 0.000 0.194 586 D C 2.130 178.432 176.300 0.003 0.000 0.994 586 D CA 1.406 55.421 54.000 0.026 0.000 0.830 586 D CB -0.739 40.059 40.800 -0.004 0.000 0.959 586 D HN 0.259 nan 8.370 nan 0.000 0.452 587 G N 0.024 108.776 108.800 -0.079 0.000 2.553 587 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 587 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 587 G C 1.626 176.426 174.900 -0.166 0.000 1.195 587 G CA 0.595 45.580 45.100 -0.193 0.000 0.779 587 G HN 0.277 nan 8.290 nan 0.000 0.577 588 F N 0.466 120.441 119.950 0.042 0.000 2.186 588 F HA 0.109 4.637 4.527 0.000 0.000 0.299 588 F C 2.502 178.395 175.800 0.154 0.000 1.090 588 F CA 0.369 58.413 58.000 0.074 0.000 1.307 588 F CB -0.081 39.037 39.000 0.197 0.000 1.019 588 F HN 0.002 nan 8.300 nan 0.000 0.489 589 L N -0.509 120.923 121.223 0.349 0.000 2.551 589 L HA -0.131 4.209 4.340 0.000 0.000 0.228 589 L C 0.931 177.916 176.870 0.191 0.000 1.153 589 L CA 0.663 55.679 54.840 0.293 0.000 0.851 589 L CB -0.490 41.692 42.059 0.205 0.000 0.959 589 L HN 0.071 nan 8.230 nan 0.000 0.451 590 D N -1.115 119.353 120.400 0.113 0.000 2.355 590 D HA -0.027 4.613 4.640 0.000 0.000 0.206 590 D C 2.159 178.487 176.300 0.047 0.000 1.010 590 D CA 0.374 54.407 54.000 0.056 0.000 0.875 590 D CB 0.565 41.357 40.800 -0.014 0.000 0.966 590 D HN -0.063 nan 8.370 nan 0.000 0.512 591 V N -0.564 119.352 119.914 0.003 0.000 2.302 591 V HA -0.122 3.998 4.120 0.000 0.000 0.243 591 V C 1.609 177.647 176.094 -0.093 0.000 1.036 591 V CA 1.141 63.373 62.300 -0.113 0.000 1.020 591 V CB -0.425 31.230 31.823 -0.279 0.000 0.657 591 V HN 0.324 nan 8.190 nan 0.000 0.453 592 W N 0.093 121.474 121.300 0.134 0.000 2.425 592 W HA -0.117 4.543 4.660 0.000 0.000 0.277 592 W C 2.533 179.104 176.519 0.086 0.000 1.231 592 W CA 1.177 58.580 57.345 0.097 0.000 1.248 592 W CB -0.529 28.976 29.460 0.076 0.000 1.117 592 W HN 0.110 nan 8.180 nan 0.000 0.568 593 T N -0.953 113.775 114.554 0.289 0.000 2.857 593 T HA -0.231 4.119 4.350 0.000 0.000 0.266 593 T C 1.298 176.114 174.700 0.194 0.000 1.048 593 T CA 1.145 63.370 62.100 0.207 0.000 1.139 593 T CB -0.432 68.535 68.868 0.166 0.000 0.874 593 T HN 0.148 nan 8.240 nan 0.000 0.455 594 Y N 2.062 122.393 120.300 0.051 0.000 2.337 594 Y HA 0.024 4.575 4.550 0.000 0.000 0.293 594 Y C 2.024 177.939 175.900 0.025 0.000 1.123 594 Y CA 0.783 58.896 58.100 0.021 0.000 1.201 594 Y CB -0.204 38.250 38.460 -0.010 0.000 1.011 594 Y HN 0.111 nan 8.280 nan 0.000 0.545 595 N N 0.206 118.965 118.700 0.097 0.000 2.109 595 N HA -0.086 4.654 4.740 0.000 0.000 0.188 595 N C 2.026 177.563 175.510 0.045 0.000 1.034 595 N CA 1.622 54.691 53.050 0.032 0.000 0.846 595 N CB -0.844 37.681 38.487 0.064 0.000 1.010 595 N HN 0.405 nan 8.380 nan 0.000 0.425 596 A N 1.004 123.903 122.820 0.131 0.000 1.851 596 A HA -0.200 4.121 4.320 0.000 0.000 0.216 596 A C 2.166 179.765 177.584 0.024 0.000 1.195 596 A CA 1.837 53.935 52.037 0.100 0.000 0.622 596 A CB -0.886 18.189 19.000 0.125 0.000 0.831 596 A HN 0.262 nan 8.150 nan 0.000 0.444 597 E N -0.043 120.162 120.200 0.007 0.000 2.065 597 E HA -0.201 4.149 4.350 0.000 0.000 0.201 597 E C 1.913 178.457 176.600 -0.093 0.000 1.016 597 E CA 1.802 58.181 56.400 -0.036 0.000 0.818 597 E CB -0.361 29.317 29.700 -0.036 0.000 0.749 597 E HN 0.600 nan 8.360 nan 0.000 0.453 598 L N -0.406 120.707 121.223 -0.184 0.000 2.109 598 L HA -0.093 4.248 4.340 0.000 0.000 0.207 598 L C 2.418 179.222 176.870 -0.110 0.000 1.086 598 L CA 0.486 55.203 54.840 -0.205 0.000 0.760 598 L CB -0.452 41.384 42.059 -0.372 0.000 0.910 598 L HN 0.249 nan 8.230 nan 0.000 0.437 599 L N -0.154 121.026 121.223 -0.071 0.000 2.043 599 L HA -0.186 4.154 4.340 0.000 0.000 0.212 599 L C 2.336 179.191 176.870 -0.024 0.000 1.075 599 L CA 1.772 56.594 54.840 -0.029 0.000 0.752 599 L CB -0.475 41.590 42.059 0.010 0.000 0.891 599 L HN -0.079 nan 8.230 nan 0.000 0.432 600 V N -0.534 119.368 119.914 -0.020 0.000 2.270 600 V HA -0.292 3.828 4.120 0.000 0.000 0.245 600 V C 2.598 178.679 176.094 -0.022 0.000 1.043 600 V CA 1.898 64.190 62.300 -0.014 0.000 1.014 600 V CB -0.532 31.287 31.823 -0.006 0.000 0.645 600 V HN 0.435 nan 8.190 nan 0.000 0.447 601 L N -0.564 120.638 121.223 -0.034 0.000 1.978 601 L HA -0.268 4.073 4.340 0.000 0.000 0.218 601 L C 2.463 179.315 176.870 -0.031 0.000 1.075 601 L CA 1.930 56.749 54.840 -0.035 0.000 0.767 601 L CB -0.653 41.375 42.059 -0.051 0.000 0.890 601 L HN 0.318 nan 8.230 nan 0.000 0.434 602 L N -1.048 120.152 121.223 -0.039 0.000 2.017 602 L HA -0.184 4.156 4.340 0.000 0.000 0.208 602 L C 2.667 179.523 176.870 -0.023 0.000 1.073 602 L CA 1.001 55.822 54.840 -0.031 0.000 0.745 602 L CB -0.613 41.423 42.059 -0.038 0.000 0.894 602 L HN 0.243 nan 8.230 nan 0.000 0.432 603 E N 0.126 120.312 120.200 -0.024 0.000 2.150 603 E HA -0.147 4.203 4.350 0.000 0.000 0.193 603 E C 1.942 178.531 176.600 -0.018 0.000 0.985 603 E CA 0.740 57.126 56.400 -0.024 0.000 0.814 603 E CB -0.301 29.386 29.700 -0.022 0.000 0.752 603 E HN 0.408 nan 8.360 nan 0.000 0.466 604 N N 0.852 119.546 118.700 -0.011 0.000 2.188 604 N HA -0.146 4.594 4.740 0.000 0.000 0.184 604 N C 1.741 177.253 175.510 0.004 0.000 1.018 604 N CA 0.917 53.966 53.050 -0.001 0.000 0.858 604 N CB -0.153 38.334 38.487 -0.001 0.000 0.989 604 N HN 0.143 nan 8.380 nan 0.000 0.426 605 E N 1.089 121.289 120.200 -0.001 0.000 2.031 605 E HA -0.061 4.289 4.350 0.000 0.000 0.193 605 E C 1.827 178.439 176.600 0.021 0.000 0.994 605 E CA 1.150 57.555 56.400 0.007 0.000 0.800 605 E CB 0.068 29.767 29.700 -0.002 0.000 0.752 605 E HN 0.120 nan 8.360 nan 0.000 0.447 606 R N -0.177 120.329 120.500 0.011 0.000 2.096 606 R HA -0.116 4.224 4.340 0.000 0.000 0.240 606 R C 2.484 178.795 176.300 0.018 0.000 1.139 606 R CA 1.857 57.967 56.100 0.016 0.000 0.952 606 R CB -1.325 28.962 30.300 -0.022 0.000 0.854 606 R HN 0.289 nan 8.270 nan 0.000 0.436 607 T N 2.320 116.865 114.554 -0.015 0.000 2.674 607 T HA -0.062 4.288 4.350 0.000 0.000 0.265 607 T C 2.079 176.763 174.700 -0.025 0.000 1.039 607 T CA 1.096 63.168 62.100 -0.047 0.000 1.150 607 T CB -0.223 68.623 68.868 -0.037 0.000 0.864 607 T HN 0.132 nan 8.240 nan 0.000 0.427 608 L N 0.915 122.169 121.223 0.052 0.000 2.042 608 L HA -0.146 4.194 4.340 0.000 0.000 0.210 608 L C 2.547 179.467 176.870 0.084 0.000 1.076 608 L CA 1.307 56.207 54.840 0.099 0.000 0.749 608 L CB -0.678 41.415 42.059 0.056 0.000 0.893 608 L HN 0.230 nan 8.230 nan 0.000 0.432 609 D N -0.217 120.244 120.400 0.101 0.000 2.117 609 D HA -0.219 4.421 4.640 0.000 0.000 0.197 609 D C 1.924 178.301 176.300 0.129 0.000 0.987 609 D CA 1.184 55.299 54.000 0.192 0.000 0.829 609 D CB -0.165 40.789 40.800 0.256 0.000 0.961 609 D HN 0.201 nan 8.370 nan 0.000 0.460 610 F N 1.964 121.843 119.950 -0.119 0.000 2.095 610 F HA -0.241 4.286 4.527 0.000 0.000 0.298 610 F C 2.391 178.013 175.800 -0.297 0.000 1.104 610 F CA 1.625 59.475 58.000 -0.250 0.000 1.232 610 F CB -0.417 38.407 39.000 -0.293 0.000 0.987 610 F HN 0.050 nan 8.300 nan 0.000 0.475 611 H N -0.547 118.366 119.070 -0.261 0.000 2.321 611 H HA -0.154 4.403 4.556 0.000 0.000 0.300 611 H C 1.990 177.053 175.328 -0.442 0.000 1.087 611 H CA 1.807 57.628 56.048 -0.378 0.000 1.319 611 H CB -0.944 28.694 29.762 -0.208 0.000 1.379 611 H HN 0.339 nan 8.280 nan 0.000 0.501 612 D N 0.194 120.508 120.400 -0.142 0.000 2.133 612 D HA -0.155 4.485 4.640 0.000 0.000 0.195 612 D C 2.458 178.563 176.300 -0.325 0.000 0.997 612 D CA 1.674 55.574 54.000 -0.166 0.000 0.840 612 D CB -0.112 40.697 40.800 0.016 0.000 0.947 612 D HN 0.171 nan 8.370 nan 0.000 0.452 613 S N -0.705 114.648 115.700 -0.578 0.000 2.382 613 S HA -0.150 4.320 4.470 0.000 0.000 0.228 613 S C 1.831 176.017 174.600 -0.689 0.000 1.027 613 S CA 1.250 58.818 58.200 -1.053 0.000 0.991 613 S CB -0.415 61.873 63.200 -1.520 0.000 0.823 613 S HN 0.269 nan 8.310 nan 0.000 0.469 614 N N 1.040 119.287 118.700 -0.755 0.000 2.188 614 N HA -0.039 4.702 4.740 0.000 0.000 0.184 614 N C 1.781 176.872 175.510 -0.699 0.000 1.018 614 N CA 1.263 53.828 53.050 -0.809 0.000 0.858 614 N CB -0.712 37.025 38.487 -1.250 0.000 0.989 614 N HN 0.298 nan 8.380 nan 0.000 0.426 615 V N 1.311 120.834 119.914 -0.652 0.000 2.270 615 V HA -0.187 3.934 4.120 0.000 0.000 0.245 615 V C 2.545 178.528 176.094 -0.185 0.000 1.043 615 V CA 1.468 63.523 62.300 -0.409 0.000 1.014 615 V CB -0.413 31.192 31.823 -0.364 0.000 0.645 615 V HN 0.204 nan 8.190 nan 0.000 0.447 616 R N 0.656 121.056 120.500 -0.167 0.000 2.103 616 R HA -0.189 4.152 4.340 0.000 0.000 0.242 616 R C 2.099 178.458 176.300 0.099 0.000 1.142 616 R CA 2.056 58.187 56.100 0.051 0.000 0.960 616 R CB -0.379 29.966 30.300 0.075 0.000 0.858 616 R HN 0.544 nan 8.270 nan 0.000 0.439 617 N N 0.191 118.856 118.700 -0.058 0.000 2.142 617 N HA -0.156 4.584 4.740 0.000 0.000 0.186 617 N C 1.498 177.022 175.510 0.023 0.000 1.023 617 N CA 1.016 54.049 53.050 -0.028 0.000 0.852 617 N CB -0.343 38.075 38.487 -0.115 0.000 0.998 617 N HN 0.159 nan 8.380 nan 0.000 0.424 618 L N 0.375 121.593 121.223 -0.009 0.000 1.976 618 L HA -0.138 4.202 4.340 0.000 0.000 0.209 618 L C 2.165 179.131 176.870 0.160 0.000 1.071 618 L CA 1.550 56.419 54.840 0.049 0.000 0.746 618 L CB -1.303 40.743 42.059 -0.022 0.000 0.890 618 L HN 0.165 nan 8.230 nan 0.000 0.432 619 Y N 0.546 120.912 120.300 0.111 0.000 2.102 619 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 619 Y C 2.569 178.624 175.900 0.258 0.000 1.178 619 Y CA 2.446 60.698 58.100 0.254 0.000 1.146 619 Y CB -0.203 38.438 38.460 0.301 0.000 0.968 619 Y HN 0.413 nan 8.280 nan 0.000 0.504 620 E N -0.107 120.238 120.200 0.242 0.000 2.152 620 E HA -0.193 4.157 4.350 0.000 0.000 0.192 620 E C 2.237 178.842 176.600 0.008 0.000 0.983 620 E CA 0.987 57.457 56.400 0.116 0.000 0.818 620 E CB -0.147 29.653 29.700 0.167 0.000 0.758 620 E HN 0.425 nan 8.360 nan 0.000 0.467 621 K N 0.265 120.682 120.400 0.028 0.000 2.063 621 K HA -0.157 4.164 4.320 0.000 0.000 0.208 621 K C 1.883 178.449 176.600 -0.057 0.000 1.048 621 K CA 1.299 57.591 56.287 0.008 0.000 0.928 621 K CB 0.059 32.588 32.500 0.048 0.000 0.713 621 K HN 0.018 nan 8.250 nan 0.000 0.442 622 V N 1.784 121.637 119.914 -0.101 0.000 2.283 622 V HA -0.177 3.943 4.120 0.000 0.000 0.243 622 V C 2.443 178.204 176.094 -0.556 0.000 1.039 622 V CA 1.504 63.636 62.300 -0.280 0.000 1.016 622 V CB -0.447 31.242 31.823 -0.224 0.000 0.650 622 V HN 0.350 nan 8.190 nan 0.000 0.449 623 K N 0.087 120.127 120.400 -0.600 0.000 2.286 623 K HA -0.197 4.124 4.320 0.000 0.000 0.203 623 K C 2.359 178.776 176.600 -0.305 0.000 1.045 623 K CA 1.720 57.661 56.287 -0.576 0.000 0.935 623 K CB -0.272 32.109 32.500 -0.198 0.000 0.737 623 K HN 0.458 nan 8.250 nan 0.000 0.460 624 S N 0.379 115.957 115.700 -0.202 0.000 2.348 624 S HA -0.085 4.385 4.470 0.000 0.000 0.219 624 S C 1.851 176.397 174.600 -0.089 0.000 1.033 624 S CA 0.867 59.008 58.200 -0.099 0.000 0.974 624 S CB 0.046 63.218 63.200 -0.047 0.000 0.868 624 S HN 0.396 nan 8.310 nan 0.000 0.459 625 Q N 0.567 120.304 119.800 -0.103 0.000 2.050 625 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 625 Q C 2.312 178.352 176.000 0.066 0.000 0.980 625 Q CA 1.759 57.570 55.803 0.013 0.000 0.840 625 Q CB -0.383 28.373 28.738 0.031 0.000 0.898 625 Q HN 0.518 nan 8.270 nan 0.000 0.424 626 L N -0.090 120.993 121.223 -0.233 0.000 2.046 626 L HA -0.150 4.190 4.340 0.000 0.000 0.208 626 L C 1.213 178.050 176.870 -0.054 0.000 1.077 626 L CA 0.879 55.579 54.840 -0.234 0.000 0.747 626 L CB -0.629 41.036 42.059 -0.657 0.000 0.896 626 L HN 0.275 nan 8.230 nan 0.000 0.432 627 R N -0.423 120.013 120.500 -0.106 0.000 3.943 627 R HA -0.332 4.009 4.340 0.000 0.000 0.368 627 R C 1.195 177.505 176.300 0.016 0.000 0.242 627 R CA 2.022 58.108 56.100 -0.024 0.000 1.197 627 R CB -1.362 28.951 30.300 0.021 0.000 0.990 627 R HN 0.366 nan 8.270 nan 0.000 0.565 628 N N 1.139 119.885 118.700 0.078 0.000 2.422 628 N HA 0.007 4.748 4.740 0.000 0.000 0.181 628 N C 0.360 176.036 175.510 0.277 0.000 1.080 628 N CA 0.214 53.363 53.050 0.165 0.000 0.893 628 N CB -0.063 38.512 38.487 0.146 0.000 0.973 628 N HN 0.280 nan 8.380 nan 0.000 0.456 629 N N 0.951 119.767 118.700 0.194 0.000 2.551 629 N HA 0.106 4.846 4.740 0.000 0.000 0.199 629 N C -0.612 174.999 175.510 0.169 0.000 1.277 629 N CA 0.175 53.394 53.050 0.281 0.000 0.870 629 N CB 0.315 38.954 38.487 0.254 0.000 1.028 629 N HN 0.213 nan 8.380 nan 0.000 0.452 630 A N -0.624 122.117 122.820 -0.131 0.000 2.599 630 A HA 0.445 4.765 4.320 0.000 0.000 0.294 630 A C -1.125 176.171 177.584 -0.480 0.000 1.055 630 A CA -0.941 50.795 52.037 -0.500 0.000 0.683 630 A CB 1.251 19.951 19.000 -0.500 0.000 1.278 630 A HN 0.075 nan 8.150 nan 0.000 0.412 631 K N 1.217 121.272 120.400 -0.575 0.000 2.138 631 K HA 0.492 4.812 4.320 0.000 0.000 0.263 631 K C -0.690 175.870 176.600 -0.066 0.000 0.965 631 K CA -0.289 55.857 56.287 -0.235 0.000 0.868 631 K CB 0.993 33.381 32.500 -0.186 0.000 1.083 631 K HN 0.721 nan 8.250 nan 0.000 0.443 632 E N 4.271 124.474 120.200 0.005 0.000 2.194 632 E HA 0.167 4.517 4.350 0.000 0.000 0.284 632 E C -0.605 175.942 176.600 -0.089 0.000 1.035 632 E CA -0.295 56.071 56.400 -0.056 0.000 0.836 632 E CB 0.937 30.637 29.700 0.001 0.000 1.070 632 E HN 0.455 nan 8.360 nan 0.000 0.401 633 I N 2.138 122.627 120.570 -0.134 0.000 2.337 633 I HA 0.182 4.352 4.170 0.000 0.000 0.285 633 I C 1.319 177.375 176.117 -0.101 0.000 1.041 633 I CA -0.645 60.605 61.300 -0.084 0.000 1.199 633 I CB 1.089 39.056 38.000 -0.056 0.000 1.370 633 I HN 0.646 nan 8.210 nan 0.000 0.470 634 G N 5.035 113.776 108.800 -0.098 0.000 3.215 634 G HA2 -0.239 3.721 3.960 0.000 0.000 0.208 634 G HA3 -0.239 3.721 3.960 0.000 0.000 0.208 634 G C 0.634 175.510 174.900 -0.040 0.000 1.014 634 G CA 0.509 45.538 45.100 -0.117 0.000 1.604 634 G HN 0.987 nan 8.290 nan 0.000 0.549 635 N N -1.897 116.792 118.700 -0.019 0.000 2.194 635 N HA 0.299 5.040 4.740 0.000 0.000 0.231 635 N C 1.218 176.764 175.510 0.061 0.000 1.247 635 N CA -0.091 52.980 53.050 0.035 0.000 0.884 635 N CB 0.744 39.248 38.487 0.028 0.000 1.146 635 N HN 0.305 nan 8.380 nan 0.000 0.516 636 G N 0.428 109.258 108.800 0.050 0.000 2.141 636 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 636 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 636 G C -0.102 174.873 174.900 0.126 0.000 0.984 636 G CA 0.009 45.179 45.100 0.117 0.000 0.660 636 G HN 0.431 nan 8.290 nan 0.000 0.525 637 C N -0.613 118.648 119.300 -0.065 0.000 2.595 637 C HA 0.906 5.366 4.460 0.000 0.000 0.338 637 C C -0.210 174.521 174.990 -0.431 0.000 1.219 637 C CA -0.797 58.160 59.018 -0.102 0.000 1.811 637 C CB 1.086 28.845 27.740 0.031 0.000 2.313 637 C HN 0.322 nan 8.230 nan 0.000 0.499 638 F N 0.840 120.761 119.950 -0.048 0.000 2.539 638 F HA 0.425 4.952 4.527 0.000 0.000 0.318 638 F C 0.018 175.622 175.800 -0.327 0.000 1.135 638 F CA -0.430 57.421 58.000 -0.249 0.000 0.915 638 F CB 1.190 39.928 39.000 -0.436 0.000 1.176 638 F HN 0.554 nan 8.300 nan 0.000 0.440 639 E N 3.835 123.955 120.200 -0.133 0.000 2.092 639 E HA 0.393 4.743 4.350 0.000 0.000 0.271 639 E C -1.095 175.373 176.600 -0.219 0.000 0.919 639 E CA -0.695 55.640 56.400 -0.108 0.000 0.760 639 E CB 0.756 30.427 29.700 -0.048 0.000 1.106 639 E HN 0.378 nan 8.360 nan 0.000 0.408 640 F N 2.728 122.603 119.950 -0.124 0.000 2.563 640 F HA -0.002 4.525 4.527 0.000 0.000 0.363 640 F C 0.808 176.595 175.800 -0.021 0.000 1.123 640 F CA 0.327 58.245 58.000 -0.137 0.000 1.307 640 F CB 0.320 39.132 39.000 -0.313 0.000 1.115 640 F HN 0.612 nan 8.300 nan 0.000 0.592 641 Y N 1.388 121.913 120.300 0.374 0.000 2.470 641 Y HA 0.033 4.583 4.550 0.000 0.000 0.302 641 Y C 0.758 176.870 175.900 0.354 0.000 1.194 641 Y CA -0.382 57.888 58.100 0.284 0.000 1.271 641 Y CB -0.392 38.201 38.460 0.221 0.000 1.092 641 Y HN 0.538 nan 8.280 nan 0.000 0.513 642 H N -2.925 116.334 119.070 0.315 0.000 2.928 642 H HA 0.401 4.957 4.556 0.000 0.000 0.285 642 H C -1.154 174.234 175.328 0.100 0.000 1.438 642 H CA -1.344 54.821 56.048 0.196 0.000 1.176 642 H CB 0.635 30.509 29.762 0.187 0.000 1.864 642 H HN -0.277 nan 8.280 nan 0.000 0.567 643 K N 0.648 121.040 120.400 -0.013 0.000 2.218 643 K HA 0.326 4.646 4.320 0.000 0.000 0.276 643 K C -0.562 175.815 176.600 -0.373 0.000 1.022 643 K CA -0.368 55.824 56.287 -0.159 0.000 0.946 643 K CB 0.877 33.358 32.500 -0.032 0.000 1.000 643 K HN 0.617 nan 8.250 nan 0.000 0.468 644 c N 4.991 123.295 118.600 -0.494 0.000 2.978 644 c HA 0.166 4.736 4.570 0.000 0.000 0.274 644 c C -0.277 173.598 174.090 -0.358 0.000 1.087 644 c CA -0.942 55.020 56.329 -0.611 0.000 1.453 644 c CB -1.183 40.469 42.510 -1.431 0.000 1.838 644 c HN 0.896 nan 8.230 nan 0.000 0.470 645 D N 2.201 122.477 120.400 -0.207 0.000 2.314 645 D HA 0.044 4.684 4.640 0.000 0.000 0.252 645 D C 0.853 177.055 176.300 -0.163 0.000 1.295 645 D CA 0.031 53.946 54.000 -0.141 0.000 0.995 645 D CB 0.596 41.344 40.800 -0.087 0.000 1.125 645 D HN 0.377 nan 8.370 nan 0.000 0.537 646 D N -0.794 119.524 120.400 -0.137 0.000 2.218 646 D HA -0.120 4.520 4.640 0.000 0.000 0.204 646 D C 1.754 177.963 176.300 -0.153 0.000 0.976 646 D CA 0.891 54.785 54.000 -0.177 0.000 0.853 646 D CB 0.011 40.724 40.800 -0.145 0.000 0.939 646 D HN 0.390 nan 8.370 nan 0.000 0.481 647 E N 0.430 120.568 120.200 -0.104 0.000 2.015 647 E HA -0.142 4.208 4.350 0.000 0.000 0.191 647 E C 2.359 178.913 176.600 -0.077 0.000 0.991 647 E CA 0.450 56.805 56.400 -0.075 0.000 0.802 647 E CB -1.082 28.591 29.700 -0.045 0.000 0.759 647 E HN 0.298 nan 8.360 nan 0.000 0.447 648 c N 1.518 120.070 118.600 -0.080 0.000 2.393 648 c HA -0.187 4.383 4.570 0.000 0.000 0.276 648 c C 2.710 176.732 174.090 -0.113 0.000 1.215 648 c CA 1.140 57.431 56.329 -0.063 0.000 1.743 648 c CB -0.907 41.530 42.510 -0.122 0.000 2.044 648 c HN 0.349 nan 8.230 nan 0.000 0.464 649 M N 0.400 119.874 119.600 -0.209 0.000 2.149 649 M HA -0.115 4.366 4.480 0.000 0.000 0.261 649 M C 1.975 178.150 176.300 -0.209 0.000 1.064 649 M CA 1.954 57.118 55.300 -0.227 0.000 1.102 649 M CB -1.646 30.756 32.600 -0.329 0.000 1.369 649 M HN 0.552 nan 8.290 nan 0.000 0.408 650 E N 0.800 120.892 120.200 -0.180 0.000 2.031 650 E HA -0.138 4.213 4.350 0.000 0.000 0.193 650 E C 2.015 178.556 176.600 -0.098 0.000 0.994 650 E CA 2.304 58.618 56.400 -0.143 0.000 0.800 650 E CB -0.337 29.300 29.700 -0.105 0.000 0.752 650 E HN 0.506 nan 8.360 nan 0.000 0.447 651 S N -0.063 115.611 115.700 -0.044 0.000 2.372 651 S HA -0.240 4.230 4.470 0.000 0.000 0.227 651 S C 2.244 176.853 174.600 0.015 0.000 1.044 651 S CA 1.954 60.162 58.200 0.013 0.000 1.050 651 S CB -1.107 62.139 63.200 0.077 0.000 0.901 651 S HN 0.243 nan 8.310 nan 0.000 0.447 652 V N 1.460 121.361 119.914 -0.023 0.000 2.427 652 V HA -0.090 4.030 4.120 0.000 0.000 0.248 652 V C 2.370 178.351 176.094 -0.187 0.000 1.051 652 V CA 2.109 64.351 62.300 -0.097 0.000 1.048 652 V CB -0.778 30.926 31.823 -0.199 0.000 0.666 652 V HN 0.549 nan 8.190 nan 0.000 0.456 653 K N 1.672 121.891 120.400 -0.301 0.000 1.985 653 K HA -0.153 4.167 4.320 0.000 0.000 0.210 653 K C 1.346 177.885 176.600 -0.101 0.000 1.047 653 K CA 1.960 57.976 56.287 -0.452 0.000 0.932 653 K CB -0.449 31.802 32.500 -0.414 0.000 0.716 653 K HN 0.782 nan 8.250 nan 0.000 0.439 654 N N 0.068 118.741 118.700 -0.046 0.000 2.484 654 N HA 0.065 4.805 4.740 0.000 0.000 0.245 654 N C 0.067 175.594 175.510 0.029 0.000 1.184 654 N CA 0.387 53.449 53.050 0.019 0.000 0.884 654 N CB 0.141 38.638 38.487 0.016 0.000 1.182 654 N HN 0.216 nan 8.380 nan 0.000 0.493 655 G N 0.354 109.170 108.800 0.027 0.000 2.396 655 G HA2 -0.284 3.676 3.960 0.000 0.000 0.288 655 G HA3 -0.284 3.676 3.960 0.000 0.000 0.288 655 G C 0.402 175.331 174.900 0.049 0.000 0.926 655 G CA 0.910 46.035 45.100 0.041 0.000 1.211 655 G HN 0.866 nan 8.290 nan 0.000 0.496 656 T N -3.084 111.506 114.554 0.060 0.000 3.604 656 T HA 0.310 4.660 4.350 0.000 0.000 0.305 656 T C 0.192 174.941 174.700 0.082 0.000 0.978 656 T CA -0.450 61.683 62.100 0.054 0.000 0.999 656 T CB 0.001 68.887 68.868 0.031 0.000 1.204 656 T HN 0.809 nan 8.240 nan 0.000 0.476 657 Y N 2.990 123.270 120.300 -0.033 0.000 2.650 657 Y HA 0.305 4.855 4.550 0.000 0.000 0.331 657 Y C 0.544 176.417 175.900 -0.045 0.000 1.165 657 Y CA -0.675 57.402 58.100 -0.037 0.000 1.473 657 Y CB 0.106 38.542 38.460 -0.039 0.000 1.224 657 Y HN 0.289 nan 8.280 nan 0.000 0.533 658 D N 4.223 124.354 120.400 -0.448 0.000 2.312 658 D HA -0.092 4.549 4.640 0.000 0.000 0.244 658 D C -0.398 175.499 176.300 -0.672 0.000 1.328 658 D CA 0.105 53.857 54.000 -0.412 0.000 0.965 658 D CB 0.118 40.801 40.800 -0.194 0.000 1.140 658 D HN 0.661 nan 8.370 nan 0.000 0.523 659 Y N -0.513 119.592 120.300 -0.325 0.000 2.822 659 Y HA -0.040 4.511 4.550 0.000 0.000 0.389 659 Y C -2.367 173.350 175.900 -0.304 0.000 1.228 659 Y CA -1.030 56.920 58.100 -0.249 0.000 1.621 659 Y CB -0.839 37.518 38.460 -0.172 0.000 1.100 659 Y HN 0.064 nan 8.280 nan 0.000 0.527 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 62.956 63.100 -0.240 0.000 0.800 660 P CB 0.000 31.658 31.700 -0.071 0.000 0.726