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 1rvz_1_D DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAINGITN DATA SEQUENCE KVNSVIEKMN IQFTAVGKEF NKLEKRMENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVKSQLKNNA KEIGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 501 G C 0.000 174.877 174.900 -0.038 0.000 0.946 501 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 502 L N 0.328 121.516 121.223 -0.059 0.000 2.191 502 L HA 0.265 4.606 4.340 0.002 0.000 0.212 502 L C 1.907 178.483 176.870 -0.490 0.000 1.103 502 L CA 1.758 56.435 54.840 -0.271 0.000 0.769 502 L CB -0.471 41.389 42.059 -0.333 0.000 0.908 502 L HN 0.555 nan 8.230 nan 0.000 0.438 503 F N -1.327 118.618 119.950 -0.008 0.000 2.695 503 F HA 0.365 4.893 4.527 0.002 0.000 0.303 503 F C 1.855 177.673 175.800 0.031 0.000 1.091 503 F CA 0.409 58.415 58.000 0.009 0.000 1.300 503 F CB -0.134 38.865 39.000 -0.000 0.000 1.071 503 F HN 0.087 nan 8.300 nan 0.000 0.578 504 G N 0.399 109.257 108.800 0.096 0.000 2.184 504 G HA2 -0.370 3.591 3.960 0.002 0.000 0.264 504 G HA3 -0.370 3.591 3.960 0.002 0.000 0.264 504 G C 1.247 176.152 174.900 0.008 0.000 0.975 504 G CA 0.574 45.728 45.100 0.091 0.000 0.642 504 G HN 0.551 nan 8.290 nan 0.000 0.536 505 A N -0.002 122.739 122.820 -0.132 0.000 1.864 505 A HA 0.605 4.926 4.320 0.002 0.000 0.213 505 A C 1.293 178.560 177.584 -0.528 0.000 1.266 505 A CA 0.930 52.596 52.037 -0.619 0.000 0.612 505 A CB -0.102 18.628 19.000 -0.450 0.000 0.940 505 A HN 0.753 nan 8.150 nan 0.000 0.463 506 I N 0.178 120.566 120.570 -0.303 0.000 2.598 506 I HA 0.210 4.381 4.170 0.002 0.000 0.284 506 I C 1.295 177.297 176.117 -0.192 0.000 1.140 506 I CA 0.654 61.807 61.300 -0.246 0.000 1.420 506 I CB 0.575 38.477 38.000 -0.163 0.000 1.387 506 I HN 0.636 nan 8.210 nan 0.000 0.553 507 A N 4.398 127.102 122.820 -0.193 0.000 2.826 507 A HA -0.178 4.143 4.320 0.002 0.000 0.274 507 A C 0.929 178.438 177.584 -0.125 0.000 1.443 507 A CA 1.140 53.096 52.037 -0.135 0.000 0.833 507 A CB -2.096 16.846 19.000 -0.097 0.000 1.023 507 A HN 1.028 nan 8.150 nan 0.000 0.600 508 G N -1.139 107.551 108.800 -0.184 0.000 3.069 508 G HA2 0.488 4.449 3.960 0.002 0.000 0.205 508 G HA3 0.488 4.449 3.960 0.002 0.000 0.205 508 G C 0.611 175.445 174.900 -0.109 0.000 1.771 508 G CA 0.238 45.260 45.100 -0.130 0.000 0.739 508 G HN 1.183 nan 8.290 nan 0.000 0.784 509 F N 0.353 120.228 119.950 -0.125 0.000 2.802 509 F HA 0.525 5.053 4.527 0.002 0.000 0.300 509 F C 0.351 176.047 175.800 -0.174 0.000 1.168 509 F CA -0.433 57.477 58.000 -0.150 0.000 1.433 509 F CB -0.104 38.781 39.000 -0.192 0.000 1.115 509 F HN -0.120 nan 8.300 nan 0.000 0.582 510 I N 1.271 121.542 120.570 -0.498 0.000 2.782 510 I HA 0.140 4.311 4.170 0.002 0.000 0.279 510 I C 0.705 176.662 176.117 -0.266 0.000 1.247 510 I CA -0.389 60.668 61.300 -0.406 0.000 1.062 510 I CB 0.773 38.398 38.000 -0.627 0.000 1.421 510 I HN 0.101 nan 8.210 nan 0.000 0.558 511 E N 3.106 123.221 120.200 -0.141 0.000 2.132 511 E HA -0.222 4.129 4.350 0.002 0.000 0.218 511 E C 1.165 177.701 176.600 -0.107 0.000 1.058 511 E CA 1.757 58.100 56.400 -0.095 0.000 0.882 511 E CB 0.084 29.760 29.700 -0.039 0.000 0.774 511 E HN 0.746 nan 8.360 nan 0.000 0.467 512 G N -1.142 107.595 108.800 -0.105 0.000 3.022 512 G HA2 0.563 4.524 3.960 0.002 0.000 0.284 512 G HA3 0.563 4.524 3.960 0.002 0.000 0.284 512 G C -0.751 174.038 174.900 -0.185 0.000 1.375 512 G CA -0.283 44.753 45.100 -0.106 0.000 0.902 512 G HN 0.286 nan 8.290 nan 0.000 0.538 513 G N -1.761 106.951 108.800 -0.147 0.000 2.491 513 G HA2 0.518 4.479 3.960 0.002 0.000 0.327 513 G HA3 0.518 4.479 3.960 0.002 0.000 0.327 513 G C -1.210 173.681 174.900 -0.016 0.000 1.189 513 G CA -0.634 44.336 45.100 -0.217 0.000 0.956 513 G HN 0.378 nan 8.290 nan 0.000 0.491 514 W N 1.473 122.748 121.300 -0.042 0.000 2.278 514 W HA 0.333 4.994 4.660 0.002 0.000 0.317 514 W C 1.182 177.591 176.519 -0.183 0.000 1.030 514 W CA -1.065 56.220 57.345 -0.099 0.000 1.334 514 W CB 0.432 29.843 29.460 -0.082 0.000 1.215 514 W HN 0.669 nan 8.180 nan 0.000 0.405 515 T N -1.513 113.069 114.554 0.046 0.000 3.113 515 T HA -0.016 4.335 4.350 0.002 0.000 0.263 515 T C 1.725 176.345 174.700 -0.133 0.000 1.143 515 T CA 1.157 63.239 62.100 -0.030 0.000 1.090 515 T CB 0.146 69.005 68.868 -0.015 0.000 0.922 515 T HN 0.405 nan 8.240 nan 0.000 0.521 516 G N 0.635 109.239 108.800 -0.327 0.000 2.551 516 G HA2 0.220 4.181 3.960 0.002 0.000 0.216 516 G HA3 0.220 4.181 3.960 0.002 0.000 0.216 516 G C 0.496 174.952 174.900 -0.740 0.000 1.137 516 G CA -0.377 44.326 45.100 -0.662 0.000 0.798 516 G HN 0.570 nan 8.290 nan 0.000 0.536 517 M N 2.095 121.386 119.600 -0.516 0.000 2.063 517 M HA 0.436 4.917 4.480 0.002 0.000 0.348 517 M C 0.569 176.852 176.300 -0.029 0.000 1.180 517 M CA -0.399 54.824 55.300 -0.129 0.000 1.059 517 M CB 0.745 33.473 32.600 0.213 0.000 1.544 517 M HN 0.207 nan 8.290 nan 0.000 0.447 518 I N 0.145 120.706 120.570 -0.015 0.000 4.081 518 I HA 0.298 4.469 4.170 0.002 0.000 0.333 518 I C -0.014 176.091 176.117 -0.020 0.000 1.413 518 I CA -0.304 60.986 61.300 -0.017 0.000 1.110 518 I CB 0.221 38.208 38.000 -0.023 0.000 1.082 518 I HN 0.465 nan 8.210 nan 0.000 0.402 519 D N 2.201 122.603 120.400 0.005 0.000 2.349 519 D HA 0.338 4.979 4.640 0.002 0.000 0.214 519 D C 0.925 177.184 176.300 -0.068 0.000 1.063 519 D CA 0.716 54.707 54.000 -0.015 0.000 0.847 519 D CB 1.372 42.193 40.800 0.034 0.000 0.933 519 D HN 0.618 nan 8.370 nan 0.000 0.513 520 G N -0.784 107.962 108.800 -0.090 0.000 2.341 520 G HA2 0.071 4.033 3.960 0.002 0.000 0.299 520 G HA3 0.071 4.033 3.960 0.002 0.000 0.299 520 G C -0.768 174.036 174.900 -0.161 0.000 1.274 520 G CA -0.639 44.335 45.100 -0.210 0.000 0.853 520 G HN -0.062 nan 8.290 nan 0.000 0.493 521 W N -0.322 120.734 121.300 -0.407 0.000 2.588 521 W HA 0.340 5.001 4.660 0.002 0.000 0.277 521 W C 0.238 176.414 176.519 -0.571 0.000 1.221 521 W CA 0.305 57.260 57.345 -0.650 0.000 1.355 521 W CB -0.294 28.479 29.460 -1.145 0.000 1.083 521 W HN 0.352 nan 8.180 nan 0.000 0.581 522 Y N -0.324 120.054 120.300 0.131 0.000 2.409 522 Y HA 0.704 5.255 4.550 0.002 0.000 0.343 522 Y C 0.719 176.609 175.900 -0.017 0.000 0.973 522 Y CA -0.720 57.371 58.100 -0.014 0.000 1.064 522 Y CB 1.619 40.051 38.460 -0.047 0.000 1.207 522 Y HN -0.148 nan 8.280 nan 0.000 0.452 523 G N 0.917 109.770 108.800 0.089 0.000 2.664 523 G HA2 0.587 4.548 3.960 0.002 0.000 0.303 523 G HA3 0.587 4.548 3.960 0.002 0.000 0.303 523 G C -2.358 172.613 174.900 0.119 0.000 1.243 523 G CA -0.847 44.314 45.100 0.103 0.000 0.826 523 G HN 0.390 nan 8.290 nan 0.000 0.498 524 Y N -1.002 119.635 120.300 0.561 0.000 2.524 524 Y HA 0.700 5.251 4.550 0.002 0.000 0.347 524 Y C -0.329 175.792 175.900 0.368 0.000 1.005 524 Y CA -1.048 57.384 58.100 0.554 0.000 1.025 524 Y CB 2.081 40.731 38.460 0.316 0.000 1.275 524 Y HN 0.793 nan 8.280 nan 0.000 0.460 525 H N 2.435 121.599 119.070 0.157 0.000 2.492 525 H HA 0.445 5.002 4.556 0.002 0.000 0.345 525 H C -0.853 174.418 175.328 -0.094 0.000 1.136 525 H CA -0.684 55.132 56.048 -0.388 0.000 1.202 525 H CB 0.861 29.989 29.762 -1.056 0.000 1.524 525 H HN 0.780 nan 8.280 nan 0.000 0.506 526 H N 2.743 121.371 119.070 -0.738 0.000 2.621 526 H HA 0.432 4.989 4.556 0.002 0.000 0.360 526 H C -1.182 173.896 175.328 -0.416 0.000 1.163 526 H CA -1.076 54.745 56.048 -0.377 0.000 1.194 526 H CB 1.527 31.130 29.762 -0.265 0.000 1.649 526 H HN 0.644 nan 8.280 nan 0.000 0.532 527 Q N 2.510 122.242 119.800 -0.114 0.000 2.337 527 Q HA 0.338 4.679 4.340 0.002 0.000 0.260 527 Q C -0.963 175.034 176.000 -0.005 0.000 0.982 527 Q CA -0.713 55.029 55.803 -0.101 0.000 0.734 527 Q CB 1.631 30.363 28.738 -0.010 0.000 1.272 527 Q HN 0.620 nan 8.270 nan 0.000 0.461 528 N N 0.800 119.504 118.700 0.007 0.000 2.380 528 N HA 0.235 4.977 4.740 0.002 0.000 0.290 528 N C -0.395 175.116 175.510 0.002 0.000 1.236 528 N CA -0.518 52.537 53.050 0.009 0.000 0.780 528 N CB 1.501 40.002 38.487 0.024 0.000 1.438 528 N HN 0.444 nan 8.380 nan 0.000 0.491 529 E N 0.370 120.570 120.200 -0.000 0.000 2.335 529 E HA 0.066 4.417 4.350 0.002 0.000 0.191 529 E C 0.276 176.876 176.600 0.000 0.000 1.077 529 E CA 0.264 56.665 56.400 0.002 0.000 1.010 529 E CB 0.280 29.984 29.700 0.007 0.000 1.141 529 E HN 0.409 nan 8.360 nan 0.000 0.452 530 Q N -0.409 119.392 119.800 0.002 0.000 2.322 530 Q HA 0.226 4.567 4.340 0.002 0.000 0.250 530 Q C 0.671 176.680 176.000 0.016 0.000 0.853 530 Q CA 0.171 55.976 55.803 0.003 0.000 0.951 530 Q CB 1.725 30.459 28.738 -0.008 0.000 1.114 530 Q HN 0.225 nan 8.270 nan 0.000 0.523 531 G N 0.059 108.873 108.800 0.023 0.000 2.361 531 G HA2 0.132 4.093 3.960 0.002 0.000 0.305 531 G HA3 0.132 4.093 3.960 0.002 0.000 0.305 531 G C -1.187 173.673 174.900 -0.067 0.000 1.367 531 G CA -0.720 44.384 45.100 0.008 0.000 0.951 531 G HN -0.016 nan 8.290 nan 0.000 0.615 532 S N -1.533 114.029 115.700 -0.231 0.000 2.759 532 S HA 1.039 5.510 4.470 0.002 0.000 0.310 532 S C 0.440 174.510 174.600 -0.884 0.000 1.123 532 S CA 0.294 58.085 58.200 -0.683 0.000 0.959 532 S CB 1.622 64.611 63.200 -0.351 0.000 1.172 532 S HN 2.432 nan 8.310 nan 0.000 0.539 533 G N -0.289 107.734 108.800 -1.296 0.000 2.361 533 G HA2 0.341 4.302 3.960 0.002 0.000 0.305 533 G HA3 0.341 4.302 3.960 0.002 0.000 0.305 533 G C -2.387 172.112 174.900 -0.668 0.000 1.367 533 G CA -0.928 43.803 45.100 -0.615 0.000 0.951 533 G HN 0.434 nan 8.290 nan 0.000 0.615 534 Y N -0.391 119.913 120.300 0.006 0.000 2.567 534 Y HA 0.813 5.364 4.550 0.002 0.000 0.333 534 Y C 0.688 176.689 175.900 0.168 0.000 1.106 534 Y CA -0.065 58.098 58.100 0.106 0.000 1.157 534 Y CB 2.503 41.042 38.460 0.132 0.000 1.277 534 Y HN 1.226 nan 8.280 nan 0.000 0.490 535 A N 0.895 123.961 122.820 0.410 0.000 2.456 535 A HA 0.755 5.076 4.320 0.002 0.000 0.288 535 A C -1.175 176.647 177.584 0.396 0.000 1.042 535 A CA -0.535 51.694 52.037 0.319 0.000 0.738 535 A CB 0.304 19.436 19.000 0.221 0.000 1.266 535 A HN 0.919 nan 8.150 nan 0.000 0.407 536 A N 1.613 124.600 122.820 0.278 0.000 2.371 536 A HA 0.527 4.848 4.320 0.002 0.000 0.257 536 A C 0.093 177.831 177.584 0.257 0.000 1.089 536 A CA -0.129 52.050 52.037 0.237 0.000 0.794 536 A CB 0.265 19.334 19.000 0.116 0.000 1.029 536 A HN 0.762 nan 8.150 nan 0.000 0.488 537 D N 2.321 122.867 120.400 0.243 0.000 2.468 537 D HA 0.066 4.707 4.640 0.002 0.000 0.218 537 D C 0.608 177.009 176.300 0.167 0.000 1.155 537 D CA -0.320 53.844 54.000 0.274 0.000 0.924 537 D CB 0.537 41.468 40.800 0.218 0.000 1.029 537 D HN 0.490 nan 8.370 nan 0.000 0.515 538 Q N 2.720 122.596 119.800 0.127 0.000 2.062 538 Q HA -0.242 4.100 4.340 0.002 0.000 0.209 538 Q C 1.697 177.744 176.000 0.077 0.000 0.996 538 Q CA 1.426 57.270 55.803 0.068 0.000 0.859 538 Q CB -0.283 28.485 28.738 0.051 0.000 0.920 538 Q HN 0.403 nan 8.270 nan 0.000 0.415 539 K N 0.760 121.220 120.400 0.099 0.000 2.000 539 K HA -0.156 4.165 4.320 0.002 0.000 0.218 539 K C 2.255 178.927 176.600 0.120 0.000 1.053 539 K CA 2.232 58.577 56.287 0.096 0.000 0.946 539 K CB -0.618 31.942 32.500 0.100 0.000 0.723 539 K HN 0.100 nan 8.250 nan 0.000 0.446 540 S N -0.391 115.405 115.700 0.160 0.000 2.351 540 S HA -0.153 4.318 4.470 0.002 0.000 0.220 540 S C 2.012 176.808 174.600 0.327 0.000 1.035 540 S CA 1.912 60.253 58.200 0.234 0.000 1.031 540 S CB -0.809 62.562 63.200 0.285 0.000 0.928 540 S HN 0.535 nan 8.310 nan 0.000 0.433 541 T N 1.790 116.489 114.554 0.242 0.000 2.665 541 T HA -0.209 4.142 4.350 0.002 0.000 0.268 541 T C 1.979 176.682 174.700 0.005 0.000 1.035 541 T CA 1.800 63.917 62.100 0.029 0.000 1.151 541 T CB -0.432 68.344 68.868 -0.154 0.000 0.862 541 T HN 0.259 nan 8.240 nan 0.000 0.438 542 Q N 1.459 121.271 119.800 0.019 0.000 2.020 542 Q HA -0.050 4.292 4.340 0.002 0.000 0.202 542 Q C 2.233 178.287 176.000 0.090 0.000 0.982 542 Q CA 1.496 57.306 55.803 0.011 0.000 0.838 542 Q CB -0.582 28.165 28.738 0.015 0.000 0.899 542 Q HN 0.429 nan 8.270 nan 0.000 0.423 543 N N -0.336 118.446 118.700 0.138 0.000 2.205 543 N HA -0.161 4.580 4.740 0.002 0.000 0.186 543 N C 1.412 177.095 175.510 0.289 0.000 1.015 543 N CA 1.372 54.529 53.050 0.179 0.000 0.862 543 N CB -0.186 38.400 38.487 0.164 0.000 0.986 543 N HN 0.388 nan 8.380 nan 0.000 0.429 544 A N 1.032 124.071 122.820 0.364 0.000 1.968 544 A HA 0.013 4.335 4.320 0.002 0.000 0.217 544 A C 2.273 180.227 177.584 0.616 0.000 1.169 544 A CA 0.548 52.925 52.037 0.566 0.000 0.638 544 A CB -0.359 19.054 19.000 0.688 0.000 0.812 544 A HN 0.161 nan 8.150 nan 0.000 0.446 545 I N 0.194 120.976 120.570 0.353 0.000 2.252 545 I HA -0.229 3.942 4.170 0.002 0.000 0.245 545 I C 1.957 178.183 176.117 0.182 0.000 1.102 545 I CA 0.966 62.379 61.300 0.188 0.000 1.385 545 I CB -0.416 37.521 38.000 -0.104 0.000 1.064 545 I HN 0.305 nan 8.210 nan 0.000 0.414 546 N N 1.229 120.021 118.700 0.154 0.000 2.120 546 N HA -0.117 4.624 4.740 0.002 0.000 0.188 546 N C 1.902 177.486 175.510 0.122 0.000 1.024 546 N CA 1.618 54.735 53.050 0.113 0.000 0.852 546 N CB -0.733 37.810 38.487 0.093 0.000 1.003 546 N HN 0.406 nan 8.380 nan 0.000 0.424 547 G N 2.002 110.910 108.800 0.180 0.000 2.433 547 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 547 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 547 G C 1.449 176.383 174.900 0.056 0.000 1.186 547 G CA 0.331 45.485 45.100 0.089 0.000 0.779 547 G HN 0.151 nan 8.290 nan 0.000 0.543 548 I N 1.504 122.187 120.570 0.189 0.000 2.286 548 I HA -0.097 4.074 4.170 0.002 0.000 0.248 548 I C 2.845 179.037 176.117 0.125 0.000 1.115 548 I CA 1.324 62.723 61.300 0.166 0.000 1.392 548 I CB -1.559 36.640 38.000 0.332 0.000 1.065 548 I HN 0.101 nan 8.210 nan 0.000 0.418 549 T N 0.819 115.453 114.554 0.133 0.000 2.777 549 T HA -0.175 4.176 4.350 0.002 0.000 0.266 549 T C 1.760 176.490 174.700 0.051 0.000 1.040 549 T CA 1.809 63.961 62.100 0.087 0.000 1.141 549 T CB -0.348 68.564 68.868 0.073 0.000 0.868 549 T HN 0.288 nan 8.240 nan 0.000 0.444 550 N N 0.905 119.629 118.700 0.040 0.000 2.244 550 N HA -0.049 4.692 4.740 0.002 0.000 0.183 550 N C 1.751 177.264 175.510 0.004 0.000 1.016 550 N CA 1.046 54.106 53.050 0.017 0.000 0.866 550 N CB -0.066 38.425 38.487 0.008 0.000 0.980 550 N HN 0.330 nan 8.380 nan 0.000 0.430 551 K N -0.018 120.379 120.400 -0.005 0.000 2.002 551 K HA -0.076 4.245 4.320 0.002 0.000 0.209 551 K C 1.652 178.253 176.600 0.001 0.000 1.048 551 K CA 1.402 57.678 56.287 -0.019 0.000 0.930 551 K CB -0.244 32.230 32.500 -0.044 0.000 0.714 551 K HN 0.015 nan 8.250 nan 0.000 0.438 552 V N 2.478 122.404 119.914 0.019 0.000 2.332 552 V HA -0.264 3.858 4.120 0.002 0.000 0.248 552 V C 2.011 178.115 176.094 0.016 0.000 1.055 552 V CA 1.949 64.263 62.300 0.023 0.000 1.038 552 V CB -0.693 31.154 31.823 0.040 0.000 0.651 552 V HN 0.414 nan 8.190 nan 0.000 0.450 553 N N 0.111 118.821 118.700 0.017 0.000 2.244 553 N HA -0.104 4.637 4.740 0.002 0.000 0.183 553 N C 2.088 177.602 175.510 0.008 0.000 1.016 553 N CA 1.620 54.677 53.050 0.011 0.000 0.866 553 N CB -0.285 38.209 38.487 0.012 0.000 0.980 553 N HN 0.425 nan 8.380 nan 0.000 0.430 554 S N 0.337 116.041 115.700 0.007 0.000 2.368 554 S HA -0.029 4.442 4.470 0.002 0.000 0.224 554 S C 2.250 176.857 174.600 0.011 0.000 1.029 554 S CA 0.605 58.809 58.200 0.007 0.000 0.988 554 S CB -0.196 63.005 63.200 0.002 0.000 0.838 554 S HN 0.076 nan 8.310 nan 0.000 0.462 555 V N 2.176 122.097 119.914 0.011 0.000 2.343 555 V HA -0.156 3.965 4.120 0.002 0.000 0.247 555 V C 2.040 178.141 176.094 0.011 0.000 1.051 555 V CA 1.481 63.791 62.300 0.017 0.000 1.036 555 V CB -0.676 31.155 31.823 0.015 0.000 0.654 555 V HN 0.452 nan 8.190 nan 0.000 0.451 556 I N -0.166 120.406 120.570 0.003 0.000 2.233 556 I HA -0.197 3.974 4.170 0.002 0.000 0.243 556 I C 2.537 178.646 176.117 -0.015 0.000 1.093 556 I CA 1.510 62.804 61.300 -0.010 0.000 1.380 556 I CB -0.416 37.578 38.000 -0.010 0.000 1.067 556 I HN 0.366 nan 8.210 nan 0.000 0.413 557 E N 0.808 121.005 120.200 -0.004 0.000 2.153 557 E HA -0.190 4.162 4.350 0.002 0.000 0.194 557 E C 1.933 178.535 176.600 0.003 0.000 0.988 557 E CA 0.757 57.156 56.400 -0.003 0.000 0.811 557 E CB 0.020 29.723 29.700 0.004 0.000 0.746 557 E HN 0.275 nan 8.360 nan 0.000 0.466 558 K N 0.061 120.470 120.400 0.015 0.000 2.283 558 K HA -0.009 4.312 4.320 0.002 0.000 0.202 558 K C 0.933 177.546 176.600 0.021 0.000 1.048 558 K CA 0.614 56.922 56.287 0.036 0.000 0.948 558 K CB 0.151 32.688 32.500 0.061 0.000 0.742 558 K HN 0.153 nan 8.250 nan 0.000 0.458 559 M N 2.390 121.974 119.600 -0.026 0.000 3.443 559 M HA 0.054 4.536 4.480 0.002 0.000 0.228 559 M C -0.553 175.668 176.300 -0.131 0.000 1.227 559 M CA -0.552 54.679 55.300 -0.114 0.000 1.321 559 M CB -1.400 31.124 32.600 -0.127 0.000 1.134 559 M HN 0.157 nan 8.290 nan 0.000 0.567 560 N N 1.377 120.027 118.700 -0.084 0.000 2.232 560 N HA 0.027 4.769 4.740 0.002 0.000 0.251 560 N C 0.281 175.713 175.510 -0.129 0.000 1.242 560 N CA -0.335 52.675 53.050 -0.066 0.000 0.837 560 N CB 0.655 39.143 38.487 0.001 0.000 1.079 560 N HN 0.483 nan 8.380 nan 0.000 0.461 561 I N -2.399 118.067 120.570 -0.173 0.000 3.153 561 I HA -0.222 3.950 4.170 0.002 0.000 0.330 561 I C 0.353 176.234 176.117 -0.394 0.000 1.198 561 I CA 0.351 61.449 61.300 -0.337 0.000 1.475 561 I CB 0.065 37.750 38.000 -0.525 0.000 1.295 561 I HN 0.730 nan 8.210 nan 0.000 0.540 562 Q N 5.306 124.885 119.800 -0.368 0.000 2.349 562 Q HA 0.385 4.726 4.340 0.002 0.000 0.254 562 Q C -1.182 174.641 176.000 -0.296 0.000 0.980 562 Q CA -0.573 55.080 55.803 -0.250 0.000 0.924 562 Q CB 0.703 29.320 28.738 -0.202 0.000 1.209 562 Q HN 0.590 nan 8.270 nan 0.000 0.445 563 F N 0.762 120.671 119.950 -0.068 0.000 2.368 563 F HA 0.198 4.727 4.527 0.002 0.000 0.308 563 F C 1.158 176.936 175.800 -0.036 0.000 1.198 563 F CA -0.500 57.472 58.000 -0.046 0.000 1.130 563 F CB 0.501 39.478 39.000 -0.038 0.000 1.300 563 F HN 0.356 nan 8.300 nan 0.000 0.537 564 T N 1.890 116.555 114.554 0.186 0.000 2.718 564 T HA 0.285 4.636 4.350 0.002 0.000 0.265 564 T C -0.220 174.525 174.700 0.075 0.000 1.014 564 T CA 0.514 62.670 62.100 0.094 0.000 1.172 564 T CB -0.625 68.293 68.868 0.082 0.000 1.007 564 T HN 0.688 nan 8.240 nan 0.000 0.500 565 A N 3.733 126.582 122.820 0.049 0.000 2.414 565 A HA 0.695 5.016 4.320 0.002 0.000 0.286 565 A C -0.136 177.472 177.584 0.041 0.000 1.073 565 A CA -0.784 51.282 52.037 0.049 0.000 0.727 565 A CB 1.130 20.158 19.000 0.045 0.000 1.215 565 A HN 0.938 nan 8.150 nan 0.000 0.430 566 V N -0.036 119.903 119.914 0.043 0.000 3.156 566 V HA 1.028 5.150 4.120 0.002 0.000 0.311 566 V C 0.559 176.679 176.094 0.044 0.000 1.208 566 V CA -0.322 62.000 62.300 0.035 0.000 1.063 566 V CB 1.083 32.919 31.823 0.021 0.000 1.098 566 V HN 1.383 nan 8.190 nan 0.000 0.452 567 G N 0.224 109.047 108.800 0.037 0.000 2.599 567 G HA2 0.590 4.552 3.960 0.002 0.000 0.264 567 G HA3 0.590 4.552 3.960 0.002 0.000 0.264 567 G C -0.695 174.213 174.900 0.012 0.000 1.200 567 G CA -0.721 44.408 45.100 0.049 0.000 0.896 567 G HN 0.890 nan 8.290 nan 0.000 0.536 568 K N -0.216 120.189 120.400 0.008 0.000 2.385 568 K HA 0.422 4.743 4.320 0.002 0.000 0.248 568 K C -0.722 175.675 176.600 -0.339 0.000 0.955 568 K CA -0.610 55.567 56.287 -0.182 0.000 0.816 568 K CB 2.877 35.253 32.500 -0.207 0.000 1.250 568 K HN 0.500 nan 8.250 nan 0.000 0.434 569 E N 1.159 121.035 120.200 -0.540 0.000 2.202 569 E HA 0.483 4.835 4.350 0.002 0.000 0.272 569 E C -1.313 174.792 176.600 -0.824 0.000 0.951 569 E CA -0.697 55.444 56.400 -0.431 0.000 0.813 569 E CB 1.080 30.662 29.700 -0.196 0.000 1.151 569 E HN 0.261 nan 8.360 nan 0.000 0.398 570 F N 1.735 121.690 119.950 0.010 0.000 2.581 570 F HA 0.210 4.738 4.527 0.002 0.000 0.311 570 F C 0.337 176.141 175.800 0.007 0.000 1.113 570 F CA -1.290 56.715 58.000 0.008 0.000 0.935 570 F CB 1.131 40.136 39.000 0.008 0.000 1.232 570 F HN 0.387 nan 8.300 nan 0.000 0.445 571 N N 1.797 120.592 118.700 0.160 0.000 2.317 571 N HA 0.078 4.819 4.740 0.002 0.000 0.245 571 N C 0.717 176.287 175.510 0.099 0.000 1.294 571 N CA -0.463 52.645 53.050 0.096 0.000 0.924 571 N CB 0.427 38.950 38.487 0.061 0.000 1.186 571 N HN 0.750 nan 8.380 nan 0.000 0.495 572 K N -0.624 119.814 120.400 0.062 0.000 2.360 572 K HA -0.049 4.272 4.320 0.002 0.000 0.201 572 K C 0.755 177.378 176.600 0.038 0.000 1.046 572 K CA 1.143 57.459 56.287 0.047 0.000 0.945 572 K CB -0.354 32.165 32.500 0.032 0.000 0.750 572 K HN 0.504 nan 8.250 nan 0.000 0.464 573 L N 1.326 122.575 121.223 0.043 0.000 2.741 573 L HA 0.174 4.516 4.340 0.002 0.000 0.237 573 L C 0.233 177.125 176.870 0.038 0.000 1.178 573 L CA 0.065 54.924 54.840 0.032 0.000 0.973 573 L CB 0.205 42.281 42.059 0.028 0.000 1.255 573 L HN 0.186 nan 8.230 nan 0.000 0.498 574 E N -0.605 119.629 120.200 0.056 0.000 2.869 574 E HA 0.019 4.371 4.350 0.002 0.000 0.207 574 E C 0.903 177.482 176.600 -0.034 0.000 0.986 574 E CA -0.180 56.253 56.400 0.055 0.000 1.131 574 E CB 0.803 30.611 29.700 0.181 0.000 1.098 574 E HN 0.023 nan 8.360 nan 0.000 0.459 575 K N 1.432 121.808 120.400 -0.040 0.000 2.063 575 K HA -0.108 4.214 4.320 0.002 0.000 0.208 575 K C 1.803 178.321 176.600 -0.138 0.000 1.048 575 K CA 1.481 57.718 56.287 -0.083 0.000 0.928 575 K CB 0.128 32.601 32.500 -0.045 0.000 0.713 575 K HN 0.057 nan 8.250 nan 0.000 0.442 576 R N -0.560 119.878 120.500 -0.104 0.000 2.081 576 R HA -0.070 4.271 4.340 0.002 0.000 0.235 576 R C 2.468 178.667 176.300 -0.168 0.000 1.131 576 R CA 1.815 57.849 56.100 -0.109 0.000 0.960 576 R CB -0.321 29.940 30.300 -0.066 0.000 0.856 576 R HN 0.292 nan 8.270 nan 0.000 0.436 577 M N 0.670 120.153 119.600 -0.195 0.000 2.175 577 M HA -0.175 4.306 4.480 0.002 0.000 0.264 577 M C 2.162 178.073 176.300 -0.647 0.000 1.063 577 M CA 1.602 56.743 55.300 -0.264 0.000 1.119 577 M CB 0.027 32.563 32.600 -0.106 0.000 1.377 577 M HN 0.135 nan 8.290 nan 0.000 0.415 578 E N 0.082 119.754 120.200 -0.879 0.000 2.072 578 E HA -0.218 4.133 4.350 0.002 0.000 0.191 578 E C 1.444 177.750 176.600 -0.488 0.000 0.985 578 E CA 1.292 57.020 56.400 -1.120 0.000 0.801 578 E CB 0.044 29.349 29.700 -0.657 0.000 0.750 578 E HN 0.540 nan 8.360 nan 0.000 0.452 579 N N 0.965 119.486 118.700 -0.298 0.000 2.244 579 N HA -0.132 4.609 4.740 0.002 0.000 0.183 579 N C 1.951 177.369 175.510 -0.152 0.000 1.016 579 N CA 0.508 53.455 53.050 -0.173 0.000 0.866 579 N CB -0.268 38.146 38.487 -0.122 0.000 0.980 579 N HN 0.262 nan 8.380 nan 0.000 0.430 580 L N 0.943 122.063 121.223 -0.172 0.000 2.017 580 L HA -0.192 4.149 4.340 0.002 0.000 0.208 580 L C 2.016 178.826 176.870 -0.100 0.000 1.073 580 L CA 1.423 56.191 54.840 -0.120 0.000 0.745 580 L CB -0.305 41.693 42.059 -0.102 0.000 0.894 580 L HN 0.126 nan 8.230 nan 0.000 0.432 581 N N 0.203 118.830 118.700 -0.122 0.000 2.149 581 N HA -0.274 4.467 4.740 0.002 0.000 0.188 581 N C 1.622 177.127 175.510 -0.008 0.000 1.019 581 N CA 1.773 54.812 53.050 -0.018 0.000 0.857 581 N CB -0.127 38.396 38.487 0.060 0.000 0.997 581 N HN 0.281 nan 8.380 nan 0.000 0.426 582 N N 0.532 119.200 118.700 -0.053 0.000 2.120 582 N HA -0.163 4.579 4.740 0.002 0.000 0.188 582 N C 1.515 177.004 175.510 -0.035 0.000 1.024 582 N CA 1.194 54.229 53.050 -0.026 0.000 0.852 582 N CB -0.153 38.307 38.487 -0.045 0.000 1.003 582 N HN 0.280 nan 8.380 nan 0.000 0.424 583 K N -0.185 120.175 120.400 -0.066 0.000 2.057 583 K HA -0.074 4.248 4.320 0.002 0.000 0.207 583 K C 1.704 178.228 176.600 -0.128 0.000 1.049 583 K CA 1.200 57.434 56.287 -0.088 0.000 0.931 583 K CB -0.146 32.296 32.500 -0.097 0.000 0.714 583 K HN 0.013 nan 8.250 nan 0.000 0.440 584 V N 2.065 121.900 119.914 -0.131 0.000 2.261 584 V HA -0.269 3.852 4.120 0.002 0.000 0.246 584 V C 1.810 177.818 176.094 -0.143 0.000 1.047 584 V CA 2.203 64.368 62.300 -0.225 0.000 1.015 584 V CB -0.507 31.260 31.823 -0.093 0.000 0.642 584 V HN 0.420 nan 8.190 nan 0.000 0.446 585 D N -0.127 120.291 120.400 0.031 0.000 2.117 585 D HA -0.152 4.489 4.640 0.002 0.000 0.197 585 D C 1.933 178.297 176.300 0.106 0.000 0.987 585 D CA 1.387 55.467 54.000 0.134 0.000 0.829 585 D CB -0.348 40.526 40.800 0.123 0.000 0.961 585 D HN 0.424 nan 8.370 nan 0.000 0.460 586 D N 0.157 120.577 120.400 0.034 0.000 2.117 586 D HA -0.073 4.568 4.640 0.002 0.000 0.198 586 D C 2.179 178.487 176.300 0.014 0.000 0.982 586 D CA 1.206 55.224 54.000 0.030 0.000 0.828 586 D CB -0.581 40.219 40.800 0.000 0.000 0.967 586 D HN 0.245 nan 8.370 nan 0.000 0.464 587 G N 0.027 108.781 108.800 -0.077 0.000 2.446 587 G HA2 -0.252 3.710 3.960 0.002 0.000 0.217 587 G HA3 -0.252 3.710 3.960 0.002 0.000 0.217 587 G C 1.628 176.502 174.900 -0.043 0.000 1.168 587 G CA 0.265 45.282 45.100 -0.138 0.000 0.771 587 G HN 0.263 nan 8.290 nan 0.000 0.551 588 F N -0.277 119.704 119.950 0.052 0.000 2.186 588 F HA 0.001 4.529 4.527 0.002 0.000 0.299 588 F C 2.479 178.394 175.800 0.192 0.000 1.090 588 F CA 0.274 58.339 58.000 0.107 0.000 1.307 588 F CB -0.100 39.019 39.000 0.199 0.000 1.019 588 F HN 0.126 nan 8.300 nan 0.000 0.489 589 L N 0.512 121.946 121.223 0.352 0.000 2.046 589 L HA -0.222 4.119 4.340 0.002 0.000 0.208 589 L C 1.777 178.780 176.870 0.222 0.000 1.077 589 L CA 1.890 56.900 54.840 0.283 0.000 0.747 589 L CB -0.903 41.268 42.059 0.187 0.000 0.896 589 L HN -0.036 nan 8.230 nan 0.000 0.432 590 D N -0.364 120.120 120.400 0.139 0.000 2.117 590 D HA -0.174 4.468 4.640 0.002 0.000 0.197 590 D C 2.344 178.702 176.300 0.098 0.000 0.987 590 D CA 1.778 55.835 54.000 0.096 0.000 0.829 590 D CB -0.099 40.717 40.800 0.026 0.000 0.961 590 D HN 0.436 nan 8.370 nan 0.000 0.460 591 I N -0.651 119.942 120.570 0.038 0.000 2.252 591 I HA -0.208 3.963 4.170 0.002 0.000 0.245 591 I C 2.152 178.243 176.117 -0.043 0.000 1.102 591 I CA 0.902 62.154 61.300 -0.079 0.000 1.385 591 I CB -0.190 37.679 38.000 -0.218 0.000 1.064 591 I HN 0.070 nan 8.210 nan 0.000 0.414 592 W N 0.676 122.063 121.300 0.145 0.000 2.436 592 W HA -0.129 4.532 4.660 0.002 0.000 0.284 592 W C 2.702 179.285 176.519 0.106 0.000 1.225 592 W CA 0.895 58.308 57.345 0.113 0.000 1.271 592 W CB -0.451 29.057 29.460 0.080 0.000 1.114 592 W HN -0.029 nan 8.180 nan 0.000 0.559 593 T N -0.451 114.299 114.554 0.327 0.000 2.737 593 T HA -0.301 4.051 4.350 0.002 0.000 0.265 593 T C 1.329 176.148 174.700 0.197 0.000 1.038 593 T CA 1.594 63.826 62.100 0.220 0.000 1.144 593 T CB -0.826 68.145 68.868 0.171 0.000 0.866 593 T HN 0.209 nan 8.240 nan 0.000 0.434 594 Y N 2.736 123.079 120.300 0.071 0.000 2.097 594 Y HA -0.234 4.317 4.550 0.002 0.000 0.282 594 Y C 2.312 178.234 175.900 0.037 0.000 1.152 594 Y CA 1.581 59.701 58.100 0.033 0.000 1.136 594 Y CB -0.466 37.993 38.460 -0.001 0.000 0.975 594 Y HN 0.078 nan 8.280 nan 0.000 0.498 595 N N 0.611 119.458 118.700 0.245 0.000 2.061 595 N HA -0.231 4.510 4.740 0.002 0.000 0.193 595 N C 1.971 177.533 175.510 0.087 0.000 1.030 595 N CA 1.735 54.867 53.050 0.136 0.000 0.856 595 N CB -0.978 37.589 38.487 0.134 0.000 1.023 595 N HN 0.569 nan 8.380 nan 0.000 0.424 596 A N 1.115 124.031 122.820 0.160 0.000 1.858 596 A HA -0.164 4.157 4.320 0.002 0.000 0.216 596 A C 2.143 179.743 177.584 0.026 0.000 1.190 596 A CA 1.655 53.760 52.037 0.113 0.000 0.617 596 A CB -0.673 18.407 19.000 0.134 0.000 0.827 596 A HN 0.367 nan 8.150 nan 0.000 0.443 597 E N -0.630 119.566 120.200 -0.005 0.000 2.077 597 E HA -0.141 4.210 4.350 0.002 0.000 0.193 597 E C 1.998 178.533 176.600 -0.108 0.000 0.989 597 E CA 0.873 57.244 56.400 -0.050 0.000 0.800 597 E CB -0.173 29.497 29.700 -0.050 0.000 0.746 597 E HN 0.393 nan 8.360 nan 0.000 0.452 598 L N 0.713 121.810 121.223 -0.211 0.000 2.017 598 L HA -0.160 4.181 4.340 0.002 0.000 0.208 598 L C 2.479 179.278 176.870 -0.120 0.000 1.073 598 L CA 1.251 55.946 54.840 -0.242 0.000 0.745 598 L CB -0.853 40.938 42.059 -0.448 0.000 0.894 598 L HN 0.252 nan 8.230 nan 0.000 0.432 599 L N -0.654 120.525 121.223 -0.074 0.000 2.042 599 L HA -0.199 4.143 4.340 0.002 0.000 0.210 599 L C 2.419 179.276 176.870 -0.022 0.000 1.076 599 L CA 1.599 56.423 54.840 -0.026 0.000 0.749 599 L CB -0.529 41.538 42.059 0.014 0.000 0.893 599 L HN -0.003 nan 8.230 nan 0.000 0.432 600 V N -0.654 119.248 119.914 -0.021 0.000 2.358 600 V HA -0.267 3.854 4.120 0.002 0.000 0.246 600 V C 2.508 178.589 176.094 -0.021 0.000 1.047 600 V CA 1.816 64.108 62.300 -0.014 0.000 1.035 600 V CB -0.458 31.361 31.823 -0.007 0.000 0.658 600 V HN 0.423 nan 8.190 nan 0.000 0.452 601 L N -0.946 120.256 121.223 -0.036 0.000 2.017 601 L HA -0.196 4.145 4.340 0.002 0.000 0.208 601 L C 2.415 179.266 176.870 -0.030 0.000 1.073 601 L CA 1.291 56.110 54.840 -0.035 0.000 0.745 601 L CB -0.554 41.474 42.059 -0.051 0.000 0.894 601 L HN 0.285 nan 8.230 nan 0.000 0.432 602 L N -0.635 120.566 121.223 -0.037 0.000 2.093 602 L HA -0.165 4.176 4.340 0.002 0.000 0.208 602 L C 2.594 179.452 176.870 -0.021 0.000 1.085 602 L CA 1.571 56.394 54.840 -0.028 0.000 0.755 602 L CB -0.775 41.265 42.059 -0.032 0.000 0.904 602 L HN 0.183 nan 8.230 nan 0.000 0.435 603 E N -0.644 119.543 120.200 -0.021 0.000 2.208 603 E HA -0.096 4.255 4.350 0.002 0.000 0.193 603 E C 1.929 178.520 176.600 -0.015 0.000 0.988 603 E CA 0.390 56.777 56.400 -0.021 0.000 0.828 603 E CB -0.258 29.429 29.700 -0.020 0.000 0.763 603 E HN 0.443 nan 8.360 nan 0.000 0.478 604 N N 1.050 119.744 118.700 -0.009 0.000 2.188 604 N HA -0.159 4.582 4.740 0.002 0.000 0.184 604 N C 1.779 177.291 175.510 0.003 0.000 1.018 604 N CA 0.943 53.993 53.050 -0.001 0.000 0.858 604 N CB -0.151 38.335 38.487 -0.002 0.000 0.989 604 N HN 0.165 nan 8.380 nan 0.000 0.426 605 E N 1.184 121.384 120.200 -0.000 0.000 2.051 605 E HA -0.040 4.311 4.350 0.002 0.000 0.192 605 E C 1.815 178.428 176.600 0.021 0.000 0.991 605 E CA 1.097 57.501 56.400 0.007 0.000 0.799 605 E CB 0.067 29.767 29.700 -0.001 0.000 0.748 605 E HN 0.115 nan 8.360 nan 0.000 0.449 606 R N -0.234 120.272 120.500 0.011 0.000 2.105 606 R HA -0.080 4.261 4.340 0.002 0.000 0.239 606 R C 2.382 178.696 176.300 0.022 0.000 1.135 606 R CA 1.681 57.790 56.100 0.016 0.000 0.967 606 R CB -1.020 29.269 30.300 -0.019 0.000 0.861 606 R HN 0.279 nan 8.270 nan 0.000 0.442 607 T N 2.039 116.592 114.554 -0.001 0.000 2.737 607 T HA -0.024 4.327 4.350 0.002 0.000 0.265 607 T C 2.047 176.746 174.700 -0.001 0.000 1.038 607 T CA 0.865 62.955 62.100 -0.017 0.000 1.144 607 T CB -0.132 68.725 68.868 -0.017 0.000 0.866 607 T HN 0.127 nan 8.240 nan 0.000 0.434 608 L N 1.020 122.273 121.223 0.051 0.000 2.046 608 L HA -0.138 4.203 4.340 0.002 0.000 0.208 608 L C 2.466 179.394 176.870 0.097 0.000 1.077 608 L CA 1.273 56.166 54.840 0.089 0.000 0.747 608 L CB -0.676 41.413 42.059 0.051 0.000 0.896 608 L HN 0.223 nan 8.230 nan 0.000 0.432 609 D N -0.230 120.241 120.400 0.117 0.000 2.144 609 D HA -0.210 4.431 4.640 0.002 0.000 0.199 609 D C 1.918 178.336 176.300 0.196 0.000 0.984 609 D CA 1.046 55.174 54.000 0.213 0.000 0.834 609 D CB -0.232 40.722 40.800 0.256 0.000 0.955 609 D HN 0.177 nan 8.370 nan 0.000 0.465 610 F N 2.265 122.165 119.950 -0.083 0.000 2.091 610 F HA -0.252 4.277 4.527 0.002 0.000 0.299 610 F C 2.360 178.024 175.800 -0.227 0.000 1.103 610 F CA 1.605 59.483 58.000 -0.203 0.000 1.228 610 F CB -0.539 38.288 39.000 -0.289 0.000 0.984 610 F HN 0.054 nan 8.300 nan 0.000 0.477 611 H N -0.570 118.388 119.070 -0.187 0.000 2.321 611 H HA -0.150 4.407 4.556 0.002 0.000 0.300 611 H C 2.085 177.223 175.328 -0.316 0.000 1.087 611 H CA 1.668 57.540 56.048 -0.293 0.000 1.319 611 H CB -0.911 28.744 29.762 -0.178 0.000 1.379 611 H HN 0.285 nan 8.280 nan 0.000 0.501 612 D N 0.359 120.734 120.400 -0.041 0.000 2.106 612 D HA -0.163 4.478 4.640 0.002 0.000 0.191 612 D C 2.459 178.653 176.300 -0.177 0.000 0.997 612 D CA 1.751 55.724 54.000 -0.046 0.000 0.834 612 D CB -0.240 40.639 40.800 0.133 0.000 0.956 612 D HN 0.216 nan 8.370 nan 0.000 0.448 613 S N -0.451 115.026 115.700 -0.372 0.000 2.370 613 S HA -0.191 4.280 4.470 0.002 0.000 0.226 613 S C 1.799 176.063 174.600 -0.560 0.000 1.033 613 S CA 1.550 59.243 58.200 -0.846 0.000 1.011 613 S CB -0.369 62.095 63.200 -1.227 0.000 0.852 613 S HN 0.248 nan 8.310 nan 0.000 0.457 614 N N 0.965 119.293 118.700 -0.619 0.000 2.166 614 N HA -0.049 4.692 4.740 0.002 0.000 0.186 614 N C 1.740 176.831 175.510 -0.698 0.000 1.019 614 N CA 1.399 54.008 53.050 -0.736 0.000 0.856 614 N CB -0.757 37.052 38.487 -1.131 0.000 0.993 614 N HN 0.338 nan 8.380 nan 0.000 0.426 615 V N 1.106 120.652 119.914 -0.613 0.000 2.453 615 V HA -0.151 3.970 4.120 0.002 0.000 0.247 615 V C 2.370 178.365 176.094 -0.165 0.000 1.048 615 V CA 1.247 63.305 62.300 -0.403 0.000 1.049 615 V CB -0.375 31.250 31.823 -0.329 0.000 0.672 615 V HN 0.208 nan 8.190 nan 0.000 0.457 616 K N 1.503 121.832 120.400 -0.118 0.000 2.002 616 K HA -0.153 4.168 4.320 0.002 0.000 0.209 616 K C 1.843 178.513 176.600 0.117 0.000 1.048 616 K CA 1.861 58.204 56.287 0.093 0.000 0.930 616 K CB -0.612 31.955 32.500 0.112 0.000 0.714 616 K HN 0.427 nan 8.250 nan 0.000 0.438 617 N N 0.610 119.288 118.700 -0.038 0.000 2.166 617 N HA -0.149 4.592 4.740 0.002 0.000 0.186 617 N C 1.618 177.129 175.510 0.001 0.000 1.019 617 N CA 1.201 54.237 53.050 -0.023 0.000 0.856 617 N CB -0.353 38.075 38.487 -0.097 0.000 0.993 617 N HN 0.190 nan 8.380 nan 0.000 0.426 618 L N 0.285 121.485 121.223 -0.038 0.000 2.093 618 L HA -0.101 4.241 4.340 0.002 0.000 0.208 618 L C 2.165 179.086 176.870 0.084 0.000 1.085 618 L CA 1.387 56.220 54.840 -0.011 0.000 0.755 618 L CB -0.917 41.087 42.059 -0.093 0.000 0.904 618 L HN 0.100 nan 8.230 nan 0.000 0.435 619 Y N 0.518 120.848 120.300 0.050 0.000 2.133 619 Y HA -0.189 4.362 4.550 0.002 0.000 0.287 619 Y C 2.401 178.403 175.900 0.171 0.000 1.134 619 Y CA 2.010 60.219 58.100 0.182 0.000 1.133 619 Y CB -0.146 38.498 38.460 0.307 0.000 0.987 619 Y HN 0.249 nan 8.280 nan 0.000 0.502 620 E N 0.760 121.041 120.200 0.134 0.000 2.204 620 E HA -0.227 4.124 4.350 0.002 0.000 0.195 620 E C 2.058 178.623 176.600 -0.058 0.000 0.990 620 E CA 1.215 57.623 56.400 0.013 0.000 0.821 620 E CB -0.309 29.448 29.700 0.096 0.000 0.750 620 E HN 0.564 nan 8.360 nan 0.000 0.477 621 K N 0.980 121.361 120.400 -0.031 0.000 2.002 621 K HA -0.106 4.216 4.320 0.002 0.000 0.209 621 K C 2.106 178.647 176.600 -0.098 0.000 1.048 621 K CA 1.259 57.524 56.287 -0.036 0.000 0.930 621 K CB 0.053 32.556 32.500 0.004 0.000 0.714 621 K HN -0.065 nan 8.250 nan 0.000 0.438 622 V N 2.167 121.994 119.914 -0.144 0.000 2.358 622 V HA -0.227 3.894 4.120 0.002 0.000 0.246 622 V C 2.540 178.318 176.094 -0.527 0.000 1.047 622 V CA 1.976 64.096 62.300 -0.300 0.000 1.035 622 V CB -0.542 31.112 31.823 -0.282 0.000 0.658 622 V HN 0.444 nan 8.190 nan 0.000 0.452 623 K N 1.014 121.109 120.400 -0.508 0.000 2.044 623 K HA -0.250 4.072 4.320 0.002 0.000 0.210 623 K C 2.300 178.763 176.600 -0.229 0.000 1.049 623 K CA 2.187 58.251 56.287 -0.373 0.000 0.927 623 K CB -0.329 32.036 32.500 -0.225 0.000 0.713 623 K HN 0.621 nan 8.250 nan 0.000 0.443 624 S N 0.035 115.642 115.700 -0.156 0.000 2.507 624 S HA -0.125 4.346 4.470 0.002 0.000 0.235 624 S C 1.729 176.286 174.600 -0.072 0.000 0.988 624 S CA 0.814 58.965 58.200 -0.082 0.000 0.944 624 S CB -0.039 63.133 63.200 -0.046 0.000 0.762 624 S HN 0.420 nan 8.310 nan 0.000 0.526 625 Q N 0.509 120.233 119.800 -0.126 0.000 2.200 625 Q HA 0.299 4.640 4.340 0.002 0.000 0.197 625 Q C 1.472 177.456 176.000 -0.027 0.000 0.953 625 Q CA 0.622 56.395 55.803 -0.051 0.000 0.851 625 Q CB -0.139 28.551 28.738 -0.080 0.000 0.938 625 Q HN 0.527 nan 8.270 nan 0.000 0.488 626 L N 1.686 122.746 121.223 -0.271 0.000 2.682 626 L HA 0.030 4.372 4.340 0.002 0.000 0.240 626 L C 1.174 177.940 176.870 -0.174 0.000 1.178 626 L CA -0.035 54.612 54.840 -0.322 0.000 0.970 626 L CB -0.460 41.142 42.059 -0.763 0.000 1.179 626 L HN 0.163 nan 8.230 nan 0.000 0.435 627 K N 0.997 121.356 120.400 -0.069 0.000 1.989 627 K HA -0.254 4.067 4.320 0.002 0.000 0.230 627 K C 0.510 177.104 176.600 -0.010 0.000 0.947 627 K CA 1.899 58.175 56.287 -0.018 0.000 1.009 627 K CB -0.281 32.237 32.500 0.030 0.000 0.725 627 K HN 0.336 nan 8.250 nan 0.000 0.511 628 N N 0.836 119.558 118.700 0.036 0.000 2.813 628 N HA 0.149 4.890 4.740 0.002 0.000 0.282 628 N C -0.765 174.795 175.510 0.084 0.000 1.748 628 N CA 0.001 53.096 53.050 0.074 0.000 0.860 628 N CB 0.835 39.404 38.487 0.137 0.000 1.204 628 N HN 0.275 nan 8.380 nan 0.000 0.490 629 N N -0.243 118.365 118.700 -0.153 0.000 2.036 629 N HA 0.229 4.970 4.740 0.002 0.000 0.228 629 N C -0.315 174.691 175.510 -0.840 0.000 1.368 629 N CA 0.076 53.047 53.050 -0.132 0.000 0.846 629 N CB 1.985 40.644 38.487 0.287 0.000 1.145 629 N HN 0.330 nan 8.380 nan 0.000 0.502 630 A N 0.856 122.883 122.820 -1.321 0.000 2.483 630 A HA 0.561 4.882 4.320 0.002 0.000 0.294 630 A C -1.605 175.540 177.584 -0.733 0.000 1.077 630 A CA -0.739 50.504 52.037 -1.324 0.000 0.633 630 A CB 1.134 19.632 19.000 -0.836 0.000 1.318 630 A HN 0.083 nan 8.150 nan 0.000 0.455 631 K N 0.261 120.524 120.400 -0.229 0.000 2.400 631 K HA 0.743 5.064 4.320 0.002 0.000 0.246 631 K C -0.988 175.608 176.600 -0.006 0.000 0.995 631 K CA -0.665 55.632 56.287 0.017 0.000 0.840 631 K CB 2.005 34.606 32.500 0.168 0.000 1.293 631 K HN 0.564 nan 8.250 nan 0.000 0.445 632 E N 1.405 121.577 120.200 -0.048 0.000 2.194 632 E HA 0.146 4.497 4.350 0.002 0.000 0.284 632 E C -0.333 176.187 176.600 -0.132 0.000 1.035 632 E CA -0.302 55.965 56.400 -0.221 0.000 0.836 632 E CB 0.785 30.380 29.700 -0.176 0.000 1.070 632 E HN 0.414 nan 8.360 nan 0.000 0.401 633 I N 1.015 121.495 120.570 -0.149 0.000 5.655 633 I HA 0.145 4.316 4.170 0.002 0.000 0.234 633 I C 1.924 178.012 176.117 -0.047 0.000 0.731 633 I CA -0.239 61.027 61.300 -0.057 0.000 2.450 633 I CB -0.664 37.330 38.000 -0.011 0.000 1.418 633 I HN 0.590 nan 8.210 nan 0.000 0.503 634 G N 1.267 110.060 108.800 -0.011 0.000 3.158 634 G HA2 -0.098 3.864 3.960 0.002 0.000 0.204 634 G HA3 -0.098 3.864 3.960 0.002 0.000 0.204 634 G C -0.066 174.850 174.900 0.025 0.000 1.226 634 G CA 0.163 45.272 45.100 0.016 0.000 1.039 634 G HN 0.610 nan 8.290 nan 0.000 0.496 635 N N -1.368 117.324 118.700 -0.013 0.000 2.724 635 N HA -0.190 4.551 4.740 0.002 0.000 0.288 635 N C 1.219 176.787 175.510 0.097 0.000 1.645 635 N CA 0.505 53.573 53.050 0.029 0.000 1.260 635 N CB -0.503 38.061 38.487 0.129 0.000 0.937 635 N HN 0.761 nan 8.380 nan 0.000 0.486 636 G N -0.025 108.838 108.800 0.105 0.000 2.254 636 G HA2 -0.273 3.688 3.960 0.002 0.000 0.225 636 G HA3 -0.273 3.688 3.960 0.002 0.000 0.225 636 G C 0.202 175.298 174.900 0.327 0.000 1.003 636 G CA 0.231 45.487 45.100 0.259 0.000 0.622 636 G HN 0.751 nan 8.290 nan 0.000 0.507 637 C N 0.436 119.788 119.300 0.086 0.000 2.399 637 C HA 0.905 5.366 4.460 0.002 0.000 0.348 637 C C -0.460 174.370 174.990 -0.265 0.000 1.183 637 C CA -0.694 58.380 59.018 0.094 0.000 2.023 637 C CB 0.669 28.486 27.740 0.129 0.000 2.361 637 C HN 0.309 nan 8.230 nan 0.000 0.521 638 F N 0.576 120.567 119.950 0.067 0.000 2.561 638 F HA 0.381 4.910 4.527 0.002 0.000 0.313 638 F C 0.150 175.885 175.800 -0.109 0.000 1.126 638 F CA -0.530 57.412 58.000 -0.097 0.000 0.918 638 F CB 1.119 39.944 39.000 -0.292 0.000 1.199 638 F HN 0.510 nan 8.300 nan 0.000 0.444 639 E N 3.228 123.458 120.200 0.050 0.000 2.081 639 E HA 0.300 4.651 4.350 0.002 0.000 0.276 639 E C -0.919 175.679 176.600 -0.003 0.000 0.950 639 E CA -0.649 55.807 56.400 0.094 0.000 0.776 639 E CB 1.056 30.827 29.700 0.118 0.000 1.094 639 E HN 0.324 nan 8.360 nan 0.000 0.402 640 F N 1.404 121.329 119.950 -0.042 0.000 2.545 640 F HA -0.036 4.492 4.527 0.002 0.000 0.348 640 F C 1.369 177.148 175.800 -0.035 0.000 1.163 640 F CA 0.544 58.431 58.000 -0.188 0.000 1.331 640 F CB 0.298 39.150 39.000 -0.247 0.000 1.138 640 F HN 0.606 nan 8.300 nan 0.000 0.602 641 Y N -0.318 119.962 120.300 -0.034 0.000 2.262 641 Y HA -0.134 4.417 4.550 0.002 0.000 0.295 641 Y C 2.117 178.052 175.900 0.058 0.000 1.121 641 Y CA 0.603 58.713 58.100 0.017 0.000 1.144 641 Y CB -0.132 38.354 38.460 0.043 0.000 1.043 641 Y HN 0.661 nan 8.280 nan 0.000 0.528 642 H N -1.295 118.010 119.070 0.392 0.000 2.539 642 H HA 0.205 4.762 4.556 0.002 0.000 0.267 642 H C -0.381 175.059 175.328 0.186 0.000 0.982 642 H CA -0.298 55.903 56.048 0.255 0.000 1.146 642 H CB -0.160 29.747 29.762 0.242 0.000 1.382 642 H HN -0.237 nan 8.280 nan 0.000 0.577 643 K N 0.015 120.551 120.400 0.228 0.000 7.036 643 K HA -0.163 4.158 4.320 0.002 0.000 0.759 643 K C -0.567 176.152 176.600 0.199 0.000 2.417 643 K CA 0.867 57.247 56.287 0.156 0.000 1.750 643 K CB -1.819 30.758 32.500 0.128 0.000 1.984 643 K HN 0.736 nan 8.250 nan 0.000 0.300 644 c N 3.305 121.868 118.600 -0.060 0.000 2.547 644 c HA 0.523 5.094 4.570 0.002 0.000 0.313 644 c C 0.910 174.897 174.090 -0.171 0.000 1.191 644 c CA -0.804 55.480 56.329 -0.075 0.000 1.474 644 c CB 0.999 43.481 42.510 -0.047 0.000 2.081 644 c HN 0.810 nan 8.230 nan 0.000 0.476 645 D N 3.220 123.567 120.400 -0.088 0.000 1.773 645 D HA -0.156 4.485 4.640 0.002 0.000 0.233 645 D C 0.836 177.057 176.300 -0.131 0.000 1.197 645 D CA 0.471 54.418 54.000 -0.088 0.000 0.941 645 D CB 0.291 41.056 40.800 -0.059 0.000 1.644 645 D HN 0.850 nan 8.370 nan 0.000 0.547 646 N N -0.763 117.865 118.700 -0.120 0.000 2.439 646 N HA -0.105 4.637 4.740 0.002 0.000 0.176 646 N C 1.691 177.108 175.510 -0.156 0.000 1.029 646 N CA -0.057 52.893 53.050 -0.166 0.000 0.886 646 N CB 0.384 38.779 38.487 -0.153 0.000 1.057 646 N HN 0.295 nan 8.380 nan 0.000 0.437 647 E N 1.544 121.679 120.200 -0.108 0.000 2.051 647 E HA -0.187 4.164 4.350 0.002 0.000 0.192 647 E C 2.101 178.649 176.600 -0.087 0.000 0.991 647 E CA 0.753 57.101 56.400 -0.088 0.000 0.799 647 E CB -0.530 29.135 29.700 -0.058 0.000 0.748 647 E HN 0.313 nan 8.360 nan 0.000 0.449 648 c N 0.701 119.254 118.600 -0.077 0.000 2.422 648 c HA -0.064 4.507 4.570 0.002 0.000 0.279 648 c C 2.589 176.617 174.090 -0.104 0.000 1.305 648 c CA 0.720 57.022 56.329 -0.046 0.000 1.757 648 c CB -0.924 41.582 42.510 -0.006 0.000 1.962 648 c HN 0.370 nan 8.230 nan 0.000 0.499 649 M N 0.749 120.240 119.600 -0.181 0.000 2.229 649 M HA -0.058 4.423 4.480 0.002 0.000 0.264 649 M C 2.017 178.186 176.300 -0.218 0.000 1.063 649 M CA 1.638 56.808 55.300 -0.217 0.000 1.114 649 M CB -1.454 31.002 32.600 -0.240 0.000 1.387 649 M HN 0.523 nan 8.290 nan 0.000 0.420 650 E N 0.681 120.770 120.200 -0.185 0.000 2.152 650 E HA -0.094 4.257 4.350 0.002 0.000 0.192 650 E C 1.949 178.469 176.600 -0.134 0.000 0.983 650 E CA 1.613 57.912 56.400 -0.169 0.000 0.818 650 E CB -0.090 29.532 29.700 -0.129 0.000 0.758 650 E HN 0.493 nan 8.360 nan 0.000 0.467 651 S N -0.929 114.716 115.700 -0.091 0.000 2.419 651 S HA -0.111 4.360 4.470 0.002 0.000 0.233 651 S C 1.984 176.555 174.600 -0.049 0.000 1.016 651 S CA 1.127 59.301 58.200 -0.044 0.000 0.974 651 S CB -0.396 62.805 63.200 0.002 0.000 0.786 651 S HN 0.121 nan 8.310 nan 0.000 0.492 652 V N 2.097 121.934 119.914 -0.128 0.000 2.407 652 V HA -0.027 4.094 4.120 0.002 0.000 0.245 652 V C 2.882 178.842 176.094 -0.224 0.000 1.041 652 V CA 1.567 63.747 62.300 -0.199 0.000 1.040 652 V CB -0.692 30.970 31.823 -0.268 0.000 0.671 652 V HN 0.448 nan 8.190 nan 0.000 0.455 653 R N 1.870 122.166 120.500 -0.341 0.000 2.070 653 R HA -0.142 4.200 4.340 0.002 0.000 0.233 653 R C 1.699 177.945 176.300 -0.089 0.000 1.137 653 R CA 1.813 57.669 56.100 -0.407 0.000 0.945 653 R CB -0.619 29.415 30.300 -0.444 0.000 0.845 653 R HN 0.771 nan 8.270 nan 0.000 0.430 654 N N 0.077 118.735 118.700 -0.070 0.000 2.471 654 N HA 0.044 4.785 4.740 0.002 0.000 0.205 654 N C 0.661 176.172 175.510 0.002 0.000 1.251 654 N CA 0.710 53.753 53.050 -0.013 0.000 0.843 654 N CB 0.395 38.870 38.487 -0.020 0.000 1.044 654 N HN 0.324 nan 8.380 nan 0.000 0.461 655 G N -1.211 107.591 108.800 0.004 0.000 2.180 655 G HA2 -0.391 3.570 3.960 0.002 0.000 0.263 655 G HA3 -0.391 3.570 3.960 0.002 0.000 0.263 655 G C 0.652 175.557 174.900 0.009 0.000 0.989 655 G CA 1.190 46.298 45.100 0.013 0.000 0.692 655 G HN 0.726 nan 8.290 nan 0.000 0.526 656 T N -3.857 110.699 114.554 0.003 0.000 3.685 656 T HA 0.434 4.785 4.350 0.002 0.000 0.215 656 T C 0.806 175.530 174.700 0.040 0.000 0.797 656 T CA 0.587 62.688 62.100 0.002 0.000 1.962 656 T CB 0.229 69.084 68.868 -0.020 0.000 2.541 656 T HN 1.567 nan 8.240 nan 0.000 0.359 657 Y N 1.595 121.772 120.300 -0.204 0.000 2.903 657 Y HA -0.117 4.434 4.550 0.002 0.000 0.119 657 Y C -0.740 174.985 175.900 -0.293 0.000 1.882 657 Y CA 0.207 58.092 58.100 -0.358 0.000 1.019 657 Y CB -1.495 36.806 38.460 -0.266 0.000 1.646 657 Y HN 0.679 nan 8.280 nan 0.000 0.329 658 D N 5.334 125.489 120.400 -0.409 0.000 2.622 658 D HA 0.264 4.905 4.640 0.002 0.000 0.262 658 D C -0.970 175.347 176.300 0.028 0.000 1.189 658 D CA 0.196 54.111 54.000 -0.140 0.000 0.985 658 D CB -0.455 40.326 40.800 -0.032 0.000 0.994 658 D HN 0.490 nan 8.370 nan 0.000 0.513 659 Y N 1.059 121.171 120.300 -0.313 0.000 2.409 659 Y HA 0.362 4.914 4.550 0.002 0.000 0.343 659 Y C -1.626 174.233 175.900 -0.069 0.000 0.973 659 Y CA -2.613 55.337 58.100 -0.248 0.000 1.064 659 Y CB 1.672 39.877 38.460 -0.425 0.000 1.207 659 Y HN 0.100 nan 8.280 nan 0.000 0.452 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.157 63.100 0.096 0.000 0.800 660 P CB 0.000 31.735 31.700 0.058 0.000 0.726