REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rvx_1_B 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 3.960 3.960 0.000 0.000 0.244 501 G C 0.000 174.906 174.900 0.010 0.000 0.946 501 G CA 0.000 45.107 45.100 0.012 0.000 0.502 502 L N -0.098 121.140 121.223 0.026 0.000 2.127 502 L HA 0.211 4.551 4.340 0.000 0.000 0.211 502 L C 1.983 178.665 176.870 -0.313 0.000 1.089 502 L CA 1.791 56.550 54.840 -0.135 0.000 0.757 502 L CB -0.564 41.411 42.059 -0.140 0.000 0.899 502 L HN 0.538 nan 8.230 nan 0.000 0.434 503 F N -1.266 118.674 119.950 -0.016 0.000 2.664 503 F HA 0.369 4.897 4.527 0.000 0.000 0.303 503 F C 1.861 177.676 175.800 0.025 0.000 1.092 503 F CA 0.380 58.381 58.000 0.000 0.000 1.305 503 F CB -0.253 38.738 39.000 -0.016 0.000 1.054 503 F HN 0.114 nan 8.300 nan 0.000 0.565 504 G N 0.371 109.241 108.800 0.116 0.000 2.257 504 G HA2 -0.398 3.562 3.960 0.000 0.000 0.267 504 G HA3 -0.398 3.562 3.960 0.000 0.000 0.267 504 G C 1.354 176.254 174.900 0.001 0.000 0.984 504 G CA 0.640 45.807 45.100 0.111 0.000 0.626 504 G HN 0.562 nan 8.290 nan 0.000 0.540 505 A N 0.365 123.089 122.820 -0.160 0.000 1.832 505 A HA 0.579 4.899 4.320 0.000 0.000 0.214 505 A C 1.335 178.574 177.584 -0.575 0.000 1.242 505 A CA 0.946 52.550 52.037 -0.721 0.000 0.603 505 A CB -0.263 18.427 19.000 -0.516 0.000 0.902 505 A HN 0.814 nan 8.150 nan 0.000 0.455 506 I N 0.125 120.492 120.570 -0.339 0.000 2.741 506 I HA 0.122 4.292 4.170 0.000 0.000 0.288 506 I C 1.369 177.366 176.117 -0.200 0.000 1.192 506 I CA 0.770 61.913 61.300 -0.261 0.000 1.426 506 I CB 0.389 38.285 38.000 -0.174 0.000 1.367 506 I HN 0.696 nan 8.210 nan 0.000 0.563 507 A N 4.270 126.973 122.820 -0.195 0.000 2.829 507 A HA -0.189 4.131 4.320 0.000 0.000 0.267 507 A C 0.965 178.473 177.584 -0.127 0.000 1.370 507 A CA 1.198 53.154 52.037 -0.134 0.000 0.900 507 A CB -2.155 16.790 19.000 -0.091 0.000 1.044 507 A HN 1.001 nan 8.150 nan 0.000 0.691 508 G N -1.199 107.484 108.800 -0.195 0.000 3.414 508 G HA2 0.495 4.456 3.960 0.000 0.000 0.196 508 G HA3 0.495 4.456 3.960 0.000 0.000 0.196 508 G C 0.710 175.528 174.900 -0.137 0.000 1.486 508 G CA 0.177 45.191 45.100 -0.144 0.000 0.811 508 G HN 1.088 nan 8.290 nan 0.000 0.704 509 F N 0.029 119.905 119.950 -0.123 0.000 2.546 509 F HA 0.381 4.909 4.527 0.001 0.000 0.298 509 F C 0.865 176.567 175.800 -0.165 0.000 1.120 509 F CA 0.131 58.043 58.000 -0.146 0.000 1.456 509 F CB -0.239 38.648 39.000 -0.188 0.000 1.088 509 F HN -0.121 nan 8.300 nan 0.000 0.572 510 I N 1.501 121.733 120.570 -0.563 0.000 2.523 510 I HA 0.125 4.295 4.170 0.000 0.000 0.281 510 I C 0.876 176.828 176.117 -0.276 0.000 1.126 510 I CA -0.307 60.747 61.300 -0.409 0.000 1.187 510 I CB 0.419 38.057 38.000 -0.602 0.000 1.478 510 I HN 0.143 nan 8.210 nan 0.000 0.522 511 E N 3.127 123.240 120.200 -0.144 0.000 2.132 511 E HA -0.224 4.126 4.350 0.000 0.000 0.218 511 E C 1.166 177.705 176.600 -0.101 0.000 1.058 511 E CA 1.685 58.028 56.400 -0.095 0.000 0.882 511 E CB 0.082 29.762 29.700 -0.034 0.000 0.774 511 E HN 0.757 nan 8.360 nan 0.000 0.467 512 G N -1.312 107.432 108.800 -0.093 0.000 3.015 512 G HA2 0.565 4.525 3.960 0.000 0.000 0.281 512 G HA3 0.565 4.525 3.960 0.000 0.000 0.281 512 G C -0.677 174.120 174.900 -0.172 0.000 1.386 512 G CA -0.287 44.760 45.100 -0.088 0.000 0.959 512 G HN 0.273 nan 8.290 nan 0.000 0.522 513 G N -1.747 106.981 108.800 -0.119 0.000 2.491 513 G HA2 0.507 4.467 3.960 0.000 0.000 0.327 513 G HA3 0.507 4.467 3.960 0.000 0.000 0.327 513 G C -1.180 173.744 174.900 0.039 0.000 1.189 513 G CA -0.599 44.397 45.100 -0.173 0.000 0.956 513 G HN 0.378 nan 8.290 nan 0.000 0.491 514 W N 1.595 122.906 121.300 0.019 0.000 2.299 514 W HA 0.316 4.977 4.660 0.000 0.000 0.319 514 W C 1.289 177.728 176.519 -0.133 0.000 1.008 514 W CA -1.077 56.256 57.345 -0.019 0.000 1.384 514 W CB 0.275 29.760 29.460 0.040 0.000 1.220 514 W HN 0.712 nan 8.180 nan 0.000 0.402 515 T N -1.546 113.064 114.554 0.094 0.000 2.977 515 T HA -0.103 4.248 4.350 0.000 0.000 0.271 515 T C 1.912 176.548 174.700 -0.106 0.000 1.105 515 T CA 1.486 63.587 62.100 0.001 0.000 1.116 515 T CB 0.053 68.928 68.868 0.011 0.000 0.878 515 T HN 0.387 nan 8.240 nan 0.000 0.509 516 G N 0.764 109.406 108.800 -0.265 0.000 2.421 516 G HA2 0.101 4.061 3.960 0.000 0.000 0.217 516 G HA3 0.101 4.061 3.960 0.000 0.000 0.217 516 G C 0.598 175.081 174.900 -0.696 0.000 1.143 516 G CA -0.070 44.677 45.100 -0.589 0.000 0.784 516 G HN 0.582 nan 8.290 nan 0.000 0.541 517 M N 1.819 121.075 119.600 -0.573 0.000 2.146 517 M HA 0.425 4.905 4.480 0.000 0.000 0.352 517 M C 0.686 176.948 176.300 -0.063 0.000 1.343 517 M CA -0.162 55.025 55.300 -0.188 0.000 1.115 517 M CB 0.713 33.427 32.600 0.190 0.000 1.657 517 M HN 0.257 nan 8.290 nan 0.000 0.471 518 I N 0.234 120.775 120.570 -0.048 0.000 4.338 518 I HA 0.273 4.443 4.170 0.000 0.000 0.329 518 I C 0.074 176.160 176.117 -0.052 0.000 1.378 518 I CA -0.330 60.943 61.300 -0.046 0.000 1.170 518 I CB 0.292 38.261 38.000 -0.051 0.000 1.206 518 I HN 0.484 nan 8.210 nan 0.000 0.432 519 D N 2.447 122.829 120.400 -0.029 0.000 2.323 519 D HA 0.257 4.897 4.640 0.000 0.000 0.209 519 D C 1.052 177.289 176.300 -0.105 0.000 0.973 519 D CA 1.095 55.067 54.000 -0.046 0.000 0.874 519 D CB 1.115 41.917 40.800 0.003 0.000 0.930 519 D HN 0.606 nan 8.370 nan 0.000 0.521 520 G N -1.027 107.700 108.800 -0.121 0.000 2.489 520 G HA2 0.127 4.088 3.960 0.000 0.000 0.305 520 G HA3 0.127 4.088 3.960 0.000 0.000 0.305 520 G C -0.680 174.096 174.900 -0.206 0.000 1.311 520 G CA -0.636 44.313 45.100 -0.251 0.000 0.813 520 G HN -0.085 nan 8.290 nan 0.000 0.480 521 W N -0.291 120.771 121.300 -0.397 0.000 2.494 521 W HA 0.285 4.945 4.660 0.000 0.000 0.286 521 W C 0.243 176.484 176.519 -0.462 0.000 1.218 521 W CA 0.500 57.496 57.345 -0.581 0.000 1.313 521 W CB -0.352 28.498 29.460 -1.017 0.000 1.105 521 W HN 0.340 nan 8.180 nan 0.000 0.561 522 Y N -0.413 119.963 120.300 0.126 0.000 2.409 522 Y HA 0.710 5.260 4.550 0.000 0.000 0.343 522 Y C 0.698 176.579 175.900 -0.032 0.000 0.973 522 Y CA -0.875 57.217 58.100 -0.014 0.000 1.064 522 Y CB 1.660 40.091 38.460 -0.049 0.000 1.207 522 Y HN -0.170 nan 8.280 nan 0.000 0.452 523 G N 0.763 109.611 108.800 0.080 0.000 2.554 523 G HA2 0.542 4.502 3.960 0.000 0.000 0.306 523 G HA3 0.542 4.502 3.960 0.000 0.000 0.306 523 G C -2.340 172.611 174.900 0.086 0.000 1.320 523 G CA -0.910 44.217 45.100 0.046 0.000 0.800 523 G HN 0.413 nan 8.290 nan 0.000 0.481 524 Y N -0.907 119.676 120.300 0.471 0.000 2.528 524 Y HA 0.608 5.158 4.550 0.000 0.000 0.335 524 Y C 1.213 177.347 175.900 0.390 0.000 1.093 524 Y CA -0.908 57.487 58.100 0.492 0.000 1.134 524 Y CB 1.771 40.406 38.460 0.291 0.000 1.253 524 Y HN 0.677 nan 8.280 nan 0.000 0.478 525 H N 0.783 120.023 119.070 0.283 0.000 2.315 525 H HA 0.028 4.585 4.556 0.000 0.000 0.318 525 H C -0.178 175.149 175.328 -0.002 0.000 1.068 525 H CA 1.763 57.636 56.048 -0.291 0.000 1.465 525 H CB 0.162 29.517 29.762 -0.678 0.000 1.475 525 H HN 0.855 nan 8.280 nan 0.000 0.597 526 H N 1.097 120.305 119.070 0.230 0.000 4.237 526 H HA -0.174 4.382 4.556 0.000 0.000 0.290 526 H C -1.233 174.169 175.328 0.123 0.000 0.689 526 H CA 0.947 57.073 56.048 0.130 0.000 0.817 526 H CB -1.460 28.302 29.762 -0.001 0.000 1.217 526 H HN 0.651 nan 8.280 nan 0.000 0.320 527 Q N 4.290 123.946 119.800 -0.239 0.000 3.075 527 Q HA 0.215 4.556 4.340 0.000 0.000 0.318 527 Q C -0.360 175.487 176.000 -0.255 0.000 0.907 527 Q CA -0.541 55.092 55.803 -0.283 0.000 0.882 527 Q CB 0.328 29.009 28.738 -0.094 0.000 1.386 527 Q HN 0.637 nan 8.270 nan 0.000 0.408 528 N N -0.131 118.345 118.700 -0.372 0.000 2.379 528 N HA -0.019 4.721 4.740 0.000 0.000 0.260 528 N C 0.960 176.398 175.510 -0.119 0.000 1.254 528 N CA 0.158 53.102 53.050 -0.177 0.000 0.958 528 N CB 1.039 39.471 38.487 -0.091 0.000 1.208 528 N HN 0.338 nan 8.380 nan 0.000 0.532 529 E N 0.025 120.188 120.200 -0.062 0.000 2.077 529 E HA -0.227 4.124 4.350 0.000 0.000 0.193 529 E C 1.188 177.771 176.600 -0.029 0.000 0.989 529 E CA 1.600 57.978 56.400 -0.036 0.000 0.800 529 E CB -0.524 29.168 29.700 -0.013 0.000 0.746 529 E HN 0.658 nan 8.360 nan 0.000 0.452 530 Q N 0.595 120.385 119.800 -0.017 0.000 2.541 530 Q HA 0.156 4.496 4.340 0.000 0.000 0.215 530 Q C 0.334 176.329 176.000 -0.007 0.000 0.977 530 Q CA 0.581 56.383 55.803 -0.002 0.000 0.934 530 Q CB 0.081 28.828 28.738 0.016 0.000 0.988 530 Q HN 0.409 nan 8.270 nan 0.000 0.521 531 G N -0.387 108.388 108.800 -0.041 0.000 2.334 531 G HA2 0.007 3.968 3.960 0.000 0.000 0.315 531 G HA3 0.007 3.968 3.960 0.000 0.000 0.315 531 G C -0.898 173.893 174.900 -0.182 0.000 1.284 531 G CA -0.416 44.644 45.100 -0.066 0.000 0.985 531 G HN 0.215 nan 8.290 nan 0.000 0.504 532 S N -1.618 113.968 115.700 -0.189 0.000 2.851 532 S HA 1.080 5.550 4.470 0.000 0.000 0.317 532 S C 0.459 174.964 174.600 -0.159 0.000 1.144 532 S CA 0.367 58.336 58.200 -0.386 0.000 0.862 532 S CB 1.683 64.721 63.200 -0.270 0.000 1.259 532 S HN 2.900 nan 8.310 nan 0.000 0.564 533 G N -0.850 107.735 108.800 -0.358 0.000 2.356 533 G HA2 0.387 4.348 3.960 0.000 0.000 0.266 533 G HA3 0.387 4.348 3.960 0.000 0.000 0.266 533 G C -2.449 172.064 174.900 -0.645 0.000 1.312 533 G CA -0.784 44.136 45.100 -0.300 0.000 0.922 533 G HN 0.746 nan 8.290 nan 0.000 0.480 534 Y N -0.204 119.987 120.300 -0.183 0.000 2.545 534 Y HA 0.779 5.330 4.550 0.000 0.000 0.348 534 Y C 0.358 176.251 175.900 -0.012 0.000 1.002 534 Y CA -0.045 57.973 58.100 -0.136 0.000 1.039 534 Y CB 2.728 41.123 38.460 -0.107 0.000 1.271 534 Y HN 1.301 nan 8.280 nan 0.000 0.467 535 A N 1.243 124.219 122.820 0.260 0.000 2.480 535 A HA 0.787 5.107 4.320 0.000 0.000 0.289 535 A C -1.468 176.308 177.584 0.321 0.000 1.044 535 A CA -0.401 51.765 52.037 0.215 0.000 0.761 535 A CB 0.445 19.515 19.000 0.116 0.000 1.289 535 A HN 0.944 nan 8.150 nan 0.000 0.401 536 A N 1.665 124.618 122.820 0.222 0.000 2.327 536 A HA 0.606 4.926 4.320 0.000 0.000 0.283 536 A C -0.209 177.500 177.584 0.208 0.000 1.127 536 A CA -0.265 51.886 52.037 0.190 0.000 0.810 536 A CB 0.342 19.392 19.000 0.083 0.000 1.066 536 A HN 0.794 nan 8.150 nan 0.000 0.492 537 D N 1.560 122.078 120.400 0.197 0.000 2.352 537 D HA 0.148 4.789 4.640 0.000 0.000 0.245 537 D C 1.098 177.487 176.300 0.147 0.000 1.224 537 D CA -0.000 54.148 54.000 0.248 0.000 0.879 537 D CB 0.731 41.646 40.800 0.192 0.000 1.057 537 D HN 0.407 nan 8.370 nan 0.000 0.491 538 Q N 3.187 123.058 119.800 0.118 0.000 2.096 538 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 538 Q C 1.501 177.547 176.000 0.078 0.000 0.982 538 Q CA 1.169 57.010 55.803 0.063 0.000 0.850 538 Q CB -0.245 28.521 28.738 0.046 0.000 0.901 538 Q HN 0.421 nan 8.270 nan 0.000 0.422 539 K N 1.171 121.634 120.400 0.105 0.000 1.980 539 K HA -0.189 4.131 4.320 0.000 0.000 0.223 539 K C 2.213 178.892 176.600 0.132 0.000 1.052 539 K CA 2.401 58.751 56.287 0.106 0.000 0.974 539 K CB -0.663 31.904 32.500 0.112 0.000 0.734 539 K HN 0.270 nan 8.250 nan 0.000 0.447 540 S N -1.005 114.798 115.700 0.172 0.000 2.356 540 S HA -0.167 4.304 4.470 0.000 0.000 0.223 540 S C 2.159 176.966 174.600 0.346 0.000 1.032 540 S CA 1.848 60.197 58.200 0.248 0.000 1.005 540 S CB -1.180 62.182 63.200 0.269 0.000 0.867 540 S HN 0.421 nan 8.310 nan 0.000 0.449 541 T N 1.986 116.684 114.554 0.240 0.000 2.652 541 T HA -0.172 4.179 4.350 0.000 0.000 0.267 541 T C 2.003 176.726 174.700 0.039 0.000 1.039 541 T CA 1.924 64.037 62.100 0.023 0.000 1.153 541 T CB -0.628 68.152 68.868 -0.147 0.000 0.863 541 T HN 0.504 nan 8.240 nan 0.000 0.428 542 Q N 1.477 121.293 119.800 0.027 0.000 2.124 542 Q HA -0.096 4.245 4.340 0.000 0.000 0.202 542 Q C 1.984 178.048 176.000 0.107 0.000 0.977 542 Q CA 1.850 57.665 55.803 0.021 0.000 0.850 542 Q CB -0.694 28.054 28.738 0.017 0.000 0.901 542 Q HN 0.545 nan 8.270 nan 0.000 0.429 543 N N -0.581 118.213 118.700 0.157 0.000 2.166 543 N HA -0.118 4.623 4.740 0.000 0.000 0.186 543 N C 1.426 177.124 175.510 0.312 0.000 1.019 543 N CA 1.698 54.866 53.050 0.196 0.000 0.856 543 N CB -0.416 38.180 38.487 0.181 0.000 0.993 543 N HN 0.328 nan 8.380 nan 0.000 0.426 544 A N 0.462 123.532 122.820 0.417 0.000 1.930 544 A HA -0.026 4.294 4.320 0.000 0.000 0.217 544 A C 2.271 180.258 177.584 0.671 0.000 1.175 544 A CA 1.042 53.473 52.037 0.656 0.000 0.627 544 A CB -0.725 18.722 19.000 0.745 0.000 0.815 544 A HN 0.405 nan 8.150 nan 0.000 0.443 545 I N 0.324 121.187 120.570 0.488 0.000 2.226 545 I HA -0.271 3.900 4.170 0.000 0.000 0.245 545 I C 1.925 178.174 176.117 0.220 0.000 1.100 545 I CA 1.182 62.672 61.300 0.316 0.000 1.374 545 I CB -0.493 37.501 38.000 -0.010 0.000 1.057 545 I HN 0.326 nan 8.210 nan 0.000 0.413 546 N N 1.153 119.957 118.700 0.173 0.000 2.244 546 N HA -0.099 4.641 4.740 0.000 0.000 0.183 546 N C 1.884 177.452 175.510 0.096 0.000 1.016 546 N CA 1.520 54.637 53.050 0.112 0.000 0.866 546 N CB -0.606 37.936 38.487 0.092 0.000 0.980 546 N HN 0.425 nan 8.380 nan 0.000 0.430 547 G N 2.002 110.879 108.800 0.128 0.000 2.424 547 G HA2 -0.116 3.845 3.960 0.000 0.000 0.214 547 G HA3 -0.116 3.845 3.960 0.000 0.000 0.214 547 G C 1.443 176.303 174.900 -0.067 0.000 1.202 547 G CA 0.222 45.313 45.100 -0.014 0.000 0.793 547 G HN 0.128 nan 8.290 nan 0.000 0.534 548 I N 1.673 122.258 120.570 0.025 0.000 2.335 548 I HA -0.117 4.053 4.170 0.000 0.000 0.251 548 I C 2.810 178.961 176.117 0.057 0.000 1.129 548 I CA 1.371 62.688 61.300 0.028 0.000 1.402 548 I CB -1.533 36.574 38.000 0.178 0.000 1.069 548 I HN 0.101 nan 8.210 nan 0.000 0.424 549 T N 0.651 115.261 114.554 0.093 0.000 2.867 549 T HA -0.146 4.204 4.350 0.000 0.000 0.268 549 T C 1.750 176.466 174.700 0.027 0.000 1.057 549 T CA 1.556 63.696 62.100 0.066 0.000 1.136 549 T CB -0.285 68.624 68.868 0.068 0.000 0.874 549 T HN 0.287 nan 8.240 nan 0.000 0.466 550 N N 1.078 119.785 118.700 0.011 0.000 2.216 550 N HA -0.039 4.701 4.740 0.000 0.000 0.183 550 N C 1.760 177.255 175.510 -0.024 0.000 1.017 550 N CA 1.091 54.136 53.050 -0.008 0.000 0.861 550 N CB -0.085 38.392 38.487 -0.017 0.000 0.986 550 N HN 0.319 nan 8.380 nan 0.000 0.428 551 K N 0.074 120.446 120.400 -0.047 0.000 2.009 551 K HA -0.099 4.222 4.320 0.000 0.000 0.210 551 K C 1.683 178.265 176.600 -0.029 0.000 1.049 551 K CA 1.485 57.737 56.287 -0.058 0.000 0.929 551 K CB -0.306 32.134 32.500 -0.101 0.000 0.714 551 K HN 0.016 nan 8.250 nan 0.000 0.440 552 V N 2.413 122.320 119.914 -0.012 0.000 2.332 552 V HA -0.268 3.852 4.120 0.000 0.000 0.248 552 V C 1.969 178.062 176.094 -0.002 0.000 1.055 552 V CA 2.042 64.342 62.300 -0.000 0.000 1.038 552 V CB -0.683 31.150 31.823 0.018 0.000 0.651 552 V HN 0.429 nan 8.190 nan 0.000 0.450 553 N N -0.141 118.559 118.700 -0.000 0.000 2.309 553 N HA -0.089 4.652 4.740 0.000 0.000 0.182 553 N C 2.066 177.573 175.510 -0.005 0.000 1.018 553 N CA 1.426 54.475 53.050 -0.002 0.000 0.876 553 N CB -0.218 38.270 38.487 0.001 0.000 0.972 553 N HN 0.408 nan 8.380 nan 0.000 0.434 554 S N 0.308 116.003 115.700 -0.007 0.000 2.345 554 S HA -0.027 4.444 4.470 0.000 0.000 0.220 554 S C 2.253 176.852 174.600 -0.001 0.000 1.031 554 S CA 0.643 58.840 58.200 -0.005 0.000 0.996 554 S CB -0.240 62.953 63.200 -0.011 0.000 0.882 554 S HN 0.053 nan 8.310 nan 0.000 0.445 555 V N 2.383 122.296 119.914 -0.003 0.000 2.324 555 V HA -0.216 3.905 4.120 0.000 0.000 0.250 555 V C 2.047 178.141 176.094 -0.000 0.000 1.060 555 V CA 1.700 64.003 62.300 0.004 0.000 1.042 555 V CB -0.742 31.081 31.823 0.000 0.000 0.650 555 V HN 0.448 nan 8.190 nan 0.000 0.450 556 I N -0.411 120.154 120.570 -0.009 0.000 2.252 556 I HA -0.172 3.999 4.170 0.000 0.000 0.245 556 I C 2.700 178.802 176.117 -0.026 0.000 1.102 556 I CA 1.507 62.794 61.300 -0.021 0.000 1.385 556 I CB -0.476 37.511 38.000 -0.021 0.000 1.064 556 I HN 0.360 nan 8.210 nan 0.000 0.414 557 E N 1.662 121.853 120.200 -0.015 0.000 2.085 557 E HA -0.243 4.107 4.350 0.000 0.000 0.194 557 E C 1.971 178.566 176.600 -0.008 0.000 0.994 557 E CA 1.330 57.723 56.400 -0.012 0.000 0.801 557 E CB 0.094 29.792 29.700 -0.003 0.000 0.743 557 E HN 0.266 nan 8.360 nan 0.000 0.453 558 K N -0.054 120.348 120.400 0.005 0.000 2.209 558 K HA -0.049 4.271 4.320 0.000 0.000 0.204 558 K C 1.159 177.762 176.600 0.005 0.000 1.048 558 K CA 0.475 56.777 56.287 0.025 0.000 0.940 558 K CB -0.133 32.399 32.500 0.053 0.000 0.729 558 K HN 0.199 nan 8.250 nan 0.000 0.451 559 M N 2.727 122.304 119.600 -0.039 0.000 3.654 559 M HA 0.055 4.535 4.480 0.000 0.000 0.212 559 M C -0.390 175.819 176.300 -0.151 0.000 1.354 559 M CA -0.608 54.614 55.300 -0.131 0.000 1.564 559 M CB -1.425 31.094 32.600 -0.135 0.000 1.056 559 M HN 0.170 nan 8.290 nan 0.000 0.608 560 N N 1.110 119.740 118.700 -0.117 0.000 2.273 560 N HA 0.097 4.837 4.740 0.000 0.000 0.227 560 N C 0.275 175.670 175.510 -0.191 0.000 1.292 560 N CA -0.442 52.543 53.050 -0.108 0.000 0.875 560 N CB 0.728 39.193 38.487 -0.037 0.000 1.105 560 N HN 0.522 nan 8.380 nan 0.000 0.434 561 I N -3.096 117.331 120.570 -0.239 0.000 2.815 561 I HA -0.059 4.111 4.170 0.000 0.000 0.291 561 I C 0.281 176.103 176.117 -0.493 0.000 1.209 561 I CA -0.380 60.683 61.300 -0.394 0.000 1.431 561 I CB 0.348 38.031 38.000 -0.529 0.000 1.351 561 I HN 0.645 nan 8.210 nan 0.000 0.585 562 Q N 4.835 124.387 119.800 -0.413 0.000 2.314 562 Q HA 0.356 4.697 4.340 0.000 0.000 0.257 562 Q C -1.305 174.494 176.000 -0.335 0.000 0.975 562 Q CA -0.534 55.092 55.803 -0.294 0.000 0.933 562 Q CB 0.709 29.320 28.738 -0.212 0.000 1.195 562 Q HN 0.630 nan 8.270 nan 0.000 0.426 563 F N 0.742 120.651 119.950 -0.069 0.000 2.352 563 F HA 0.197 4.725 4.527 0.000 0.000 0.304 563 F C 1.171 176.949 175.800 -0.036 0.000 1.215 563 F CA -0.533 57.439 58.000 -0.046 0.000 1.121 563 F CB 0.485 39.462 39.000 -0.039 0.000 1.329 563 F HN 0.352 nan 8.300 nan 0.000 0.528 564 T N 1.826 116.494 114.554 0.191 0.000 2.765 564 T HA 0.313 4.663 4.350 0.000 0.000 0.275 564 T C -0.234 174.511 174.700 0.076 0.000 1.007 564 T CA 0.358 62.515 62.100 0.094 0.000 1.175 564 T CB -0.552 68.363 68.868 0.079 0.000 0.993 564 T HN 0.664 nan 8.240 nan 0.000 0.510 565 A N 3.715 126.565 122.820 0.050 0.000 2.414 565 A HA 0.701 5.021 4.320 0.000 0.000 0.286 565 A C -0.214 177.395 177.584 0.041 0.000 1.073 565 A CA -0.789 51.278 52.037 0.050 0.000 0.727 565 A CB 1.135 20.164 19.000 0.048 0.000 1.215 565 A HN 0.937 nan 8.150 nan 0.000 0.430 566 V N 0.059 119.998 119.914 0.041 0.000 3.141 566 V HA 1.013 5.134 4.120 0.000 0.000 0.312 566 V C 0.577 176.694 176.094 0.038 0.000 1.157 566 V CA -0.240 62.080 62.300 0.033 0.000 1.041 566 V CB 1.131 32.965 31.823 0.018 0.000 1.071 566 V HN 1.440 nan 8.190 nan 0.000 0.441 567 G N 0.816 109.636 108.800 0.032 0.000 2.683 567 G HA2 0.531 4.491 3.960 0.000 0.000 0.260 567 G HA3 0.531 4.491 3.960 0.000 0.000 0.260 567 G C -0.546 174.352 174.900 -0.004 0.000 1.238 567 G CA -0.585 44.539 45.100 0.039 0.000 0.934 567 G HN 0.951 nan 8.290 nan 0.000 0.534 568 K N -0.348 120.034 120.400 -0.029 0.000 2.508 568 K HA 0.358 4.678 4.320 0.000 0.000 0.260 568 K C -0.960 175.422 176.600 -0.363 0.000 0.949 568 K CA -0.713 55.443 56.287 -0.218 0.000 0.834 568 K CB 2.793 35.110 32.500 -0.305 0.000 1.365 568 K HN 0.520 nan 8.250 nan 0.000 0.437 569 E N 1.182 121.095 120.200 -0.478 0.000 2.222 569 E HA 0.470 4.820 4.350 0.000 0.000 0.272 569 E C -1.126 175.045 176.600 -0.715 0.000 0.982 569 E CA -0.624 55.547 56.400 -0.382 0.000 0.842 569 E CB 1.117 30.711 29.700 -0.176 0.000 1.144 569 E HN 0.244 nan 8.360 nan 0.000 0.397 570 F N 1.319 121.275 119.950 0.009 0.000 2.569 570 F HA 0.181 4.708 4.527 0.000 0.000 0.312 570 F C 0.338 176.141 175.800 0.006 0.000 1.109 570 F CA -1.210 56.795 58.000 0.008 0.000 0.919 570 F CB 1.242 40.247 39.000 0.007 0.000 1.211 570 F HN 0.386 nan 8.300 nan 0.000 0.446 571 N N 1.458 120.257 118.700 0.165 0.000 2.327 571 N HA 0.154 4.894 4.740 0.000 0.000 0.257 571 N C 0.709 176.277 175.510 0.097 0.000 1.281 571 N CA -0.596 52.512 53.050 0.097 0.000 0.942 571 N CB 0.414 38.938 38.487 0.061 0.000 1.199 571 N HN 0.704 nan 8.380 nan 0.000 0.532 572 K N -0.675 119.762 120.400 0.061 0.000 2.360 572 K HA -0.072 4.248 4.320 0.000 0.000 0.201 572 K C 0.665 177.287 176.600 0.036 0.000 1.046 572 K CA 1.232 57.547 56.287 0.045 0.000 0.945 572 K CB -0.402 32.116 32.500 0.031 0.000 0.750 572 K HN 0.508 nan 8.250 nan 0.000 0.464 573 L N 1.296 122.544 121.223 0.041 0.000 2.741 573 L HA 0.181 4.522 4.340 0.000 0.000 0.237 573 L C 0.083 176.973 176.870 0.033 0.000 1.178 573 L CA 0.038 54.895 54.840 0.029 0.000 0.973 573 L CB 0.228 42.302 42.059 0.026 0.000 1.255 573 L HN 0.178 nan 8.230 nan 0.000 0.498 574 E N -0.510 119.720 120.200 0.049 0.000 3.385 574 E HA 0.029 4.379 4.350 0.000 0.000 0.206 574 E C 0.786 177.361 176.600 -0.043 0.000 0.997 574 E CA -0.155 56.270 56.400 0.042 0.000 1.278 574 E CB 0.844 30.639 29.700 0.158 0.000 1.165 574 E HN 0.002 nan 8.360 nan 0.000 0.452 575 K N 1.260 121.631 120.400 -0.048 0.000 2.057 575 K HA -0.060 4.260 4.320 0.000 0.000 0.206 575 K C 1.782 178.296 176.600 -0.143 0.000 1.050 575 K CA 1.397 57.632 56.287 -0.087 0.000 0.935 575 K CB 0.181 32.654 32.500 -0.046 0.000 0.715 575 K HN 0.061 nan 8.250 nan 0.000 0.439 576 R N -0.422 120.010 120.500 -0.113 0.000 2.081 576 R HA -0.067 4.273 4.340 0.000 0.000 0.235 576 R C 2.455 178.645 176.300 -0.184 0.000 1.131 576 R CA 1.850 57.879 56.100 -0.118 0.000 0.960 576 R CB -0.349 29.907 30.300 -0.074 0.000 0.856 576 R HN 0.299 nan 8.270 nan 0.000 0.436 577 M N 0.794 120.263 119.600 -0.218 0.000 2.159 577 M HA -0.186 4.294 4.480 0.000 0.000 0.263 577 M C 2.144 178.007 176.300 -0.729 0.000 1.063 577 M CA 1.705 56.820 55.300 -0.308 0.000 1.110 577 M CB 0.007 32.516 32.600 -0.153 0.000 1.374 577 M HN 0.118 nan 8.290 nan 0.000 0.411 578 E N -0.008 119.599 120.200 -0.989 0.000 2.106 578 E HA -0.213 4.137 4.350 0.000 0.000 0.192 578 E C 1.425 177.720 176.600 -0.509 0.000 0.984 578 E CA 1.215 56.870 56.400 -1.243 0.000 0.806 578 E CB 0.032 29.325 29.700 -0.680 0.000 0.750 578 E HN 0.557 nan 8.360 nan 0.000 0.458 579 N N 0.799 119.308 118.700 -0.318 0.000 2.270 579 N HA -0.103 4.638 4.740 0.000 0.000 0.181 579 N C 1.876 177.293 175.510 -0.155 0.000 1.016 579 N CA 0.418 53.361 53.050 -0.178 0.000 0.870 579 N CB -0.152 38.259 38.487 -0.127 0.000 0.979 579 N HN 0.265 nan 8.380 nan 0.000 0.431 580 L N 0.904 122.019 121.223 -0.180 0.000 2.027 580 L HA -0.165 4.175 4.340 0.000 0.000 0.206 580 L C 1.983 178.792 176.870 -0.101 0.000 1.074 580 L CA 1.367 56.132 54.840 -0.125 0.000 0.745 580 L CB -0.314 41.679 42.059 -0.110 0.000 0.898 580 L HN 0.117 nan 8.230 nan 0.000 0.433 581 N N 0.359 118.988 118.700 -0.119 0.000 2.149 581 N HA -0.280 4.460 4.740 0.000 0.000 0.188 581 N C 1.611 177.124 175.510 0.005 0.000 1.019 581 N CA 1.852 54.900 53.050 -0.004 0.000 0.857 581 N CB -0.146 38.402 38.487 0.102 0.000 0.997 581 N HN 0.273 nan 8.380 nan 0.000 0.426 582 N N 0.428 119.104 118.700 -0.041 0.000 2.188 582 N HA -0.131 4.609 4.740 0.000 0.000 0.184 582 N C 1.498 176.988 175.510 -0.034 0.000 1.018 582 N CA 1.079 54.119 53.050 -0.017 0.000 0.858 582 N CB -0.132 38.334 38.487 -0.035 0.000 0.989 582 N HN 0.285 nan 8.380 nan 0.000 0.426 583 K N -0.205 120.155 120.400 -0.067 0.000 2.057 583 K HA -0.055 4.265 4.320 0.000 0.000 0.207 583 K C 1.678 178.199 176.600 -0.130 0.000 1.049 583 K CA 1.058 57.291 56.287 -0.089 0.000 0.931 583 K CB -0.093 32.348 32.500 -0.098 0.000 0.714 583 K HN -0.003 nan 8.250 nan 0.000 0.440 584 V N 2.069 121.901 119.914 -0.136 0.000 2.261 584 V HA -0.273 3.847 4.120 0.000 0.000 0.246 584 V C 1.789 177.785 176.094 -0.163 0.000 1.047 584 V CA 2.206 64.363 62.300 -0.238 0.000 1.015 584 V CB -0.509 31.250 31.823 -0.106 0.000 0.642 584 V HN 0.412 nan 8.190 nan 0.000 0.446 585 D N 0.017 120.431 120.400 0.024 0.000 2.123 585 D HA -0.164 4.476 4.640 0.000 0.000 0.196 585 D C 1.911 178.274 176.300 0.105 0.000 0.992 585 D CA 1.504 55.581 54.000 0.129 0.000 0.833 585 D CB -0.395 40.478 40.800 0.122 0.000 0.954 585 D HN 0.431 nan 8.370 nan 0.000 0.455 586 D N -0.145 120.275 120.400 0.033 0.000 2.183 586 D HA -0.048 4.593 4.640 0.000 0.000 0.203 586 D C 2.146 178.454 176.300 0.014 0.000 0.969 586 D CA 1.061 55.080 54.000 0.032 0.000 0.842 586 D CB -0.507 40.295 40.800 0.004 0.000 0.957 586 D HN 0.261 nan 8.370 nan 0.000 0.484 587 G N -0.190 108.567 108.800 -0.071 0.000 2.404 587 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 587 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 587 G C 1.578 176.461 174.900 -0.027 0.000 1.174 587 G CA 0.048 45.072 45.100 -0.126 0.000 0.780 587 G HN 0.254 nan 8.290 nan 0.000 0.537 588 F N -0.254 119.727 119.950 0.051 0.000 2.186 588 F HA 0.004 4.532 4.527 0.000 0.000 0.299 588 F C 2.456 178.366 175.800 0.184 0.000 1.090 588 F CA 0.222 58.286 58.000 0.106 0.000 1.307 588 F CB -0.028 39.087 39.000 0.192 0.000 1.019 588 F HN 0.130 nan 8.300 nan 0.000 0.489 589 L N 0.446 121.877 121.223 0.346 0.000 2.056 589 L HA -0.200 4.140 4.340 0.000 0.000 0.207 589 L C 1.769 178.766 176.870 0.212 0.000 1.078 589 L CA 1.842 56.848 54.840 0.277 0.000 0.749 589 L CB -0.906 41.264 42.059 0.185 0.000 0.901 589 L HN -0.057 nan 8.230 nan 0.000 0.433 590 D N -0.168 120.311 120.400 0.132 0.000 2.104 590 D HA -0.210 4.430 4.640 0.000 0.000 0.194 590 D C 2.313 178.668 176.300 0.091 0.000 0.994 590 D CA 2.040 56.090 54.000 0.084 0.000 0.830 590 D CB -0.180 40.627 40.800 0.012 0.000 0.959 590 D HN 0.430 nan 8.370 nan 0.000 0.452 591 I N -0.512 120.078 120.570 0.033 0.000 2.179 591 I HA -0.234 3.936 4.170 0.000 0.000 0.242 591 I C 2.333 178.437 176.117 -0.023 0.000 1.088 591 I CA 1.053 62.313 61.300 -0.067 0.000 1.357 591 I CB -0.292 37.585 38.000 -0.205 0.000 1.051 591 I HN 0.085 nan 8.210 nan 0.000 0.409 592 W N 0.736 122.123 121.300 0.145 0.000 2.363 592 W HA -0.178 4.482 4.660 0.000 0.000 0.296 592 W C 2.739 179.320 176.519 0.103 0.000 1.212 592 W CA 1.167 58.578 57.345 0.109 0.000 1.260 592 W CB -0.564 28.942 29.460 0.076 0.000 1.131 592 W HN 0.014 nan 8.180 nan 0.000 0.530 593 T N -0.707 114.042 114.554 0.324 0.000 2.777 593 T HA -0.294 4.056 4.350 0.000 0.000 0.266 593 T C 1.311 176.132 174.700 0.201 0.000 1.040 593 T CA 1.556 63.789 62.100 0.222 0.000 1.141 593 T CB -0.767 68.204 68.868 0.172 0.000 0.868 593 T HN 0.221 nan 8.240 nan 0.000 0.444 594 Y N 2.696 123.036 120.300 0.067 0.000 2.114 594 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 594 Y C 2.241 178.161 175.900 0.032 0.000 1.143 594 Y CA 1.457 59.575 58.100 0.030 0.000 1.135 594 Y CB -0.455 38.002 38.460 -0.005 0.000 0.980 594 Y HN 0.081 nan 8.280 nan 0.000 0.499 595 N N 0.604 119.415 118.700 0.185 0.000 2.069 595 N HA -0.209 4.531 4.740 0.000 0.000 0.191 595 N C 1.998 177.545 175.510 0.061 0.000 1.031 595 N CA 1.739 54.840 53.050 0.084 0.000 0.852 595 N CB -0.968 37.580 38.487 0.101 0.000 1.018 595 N HN 0.552 nan 8.380 nan 0.000 0.423 596 A N 1.171 124.079 122.820 0.146 0.000 1.865 596 A HA -0.165 4.155 4.320 0.000 0.000 0.217 596 A C 2.110 179.706 177.584 0.019 0.000 1.191 596 A CA 1.655 53.754 52.037 0.104 0.000 0.623 596 A CB -0.682 18.394 19.000 0.127 0.000 0.826 596 A HN 0.370 nan 8.150 nan 0.000 0.444 597 E N -0.564 119.631 120.200 -0.008 0.000 2.077 597 E HA -0.141 4.210 4.350 0.000 0.000 0.193 597 E C 1.948 178.485 176.600 -0.105 0.000 0.989 597 E CA 0.870 57.242 56.400 -0.047 0.000 0.800 597 E CB -0.158 29.519 29.700 -0.039 0.000 0.746 597 E HN 0.391 nan 8.360 nan 0.000 0.452 598 L N 0.489 121.590 121.223 -0.203 0.000 2.027 598 L HA -0.139 4.201 4.340 0.000 0.000 0.206 598 L C 2.471 179.266 176.870 -0.125 0.000 1.074 598 L CA 1.104 55.803 54.840 -0.234 0.000 0.745 598 L CB -0.960 40.838 42.059 -0.435 0.000 0.898 598 L HN 0.251 nan 8.230 nan 0.000 0.433 599 L N -0.428 120.744 121.223 -0.085 0.000 2.012 599 L HA -0.196 4.144 4.340 0.000 0.000 0.210 599 L C 2.491 179.341 176.870 -0.033 0.000 1.073 599 L CA 1.645 56.462 54.840 -0.039 0.000 0.748 599 L CB -0.626 41.433 42.059 -0.000 0.000 0.891 599 L HN -0.025 nan 8.230 nan 0.000 0.431 600 V N -0.555 119.342 119.914 -0.028 0.000 2.343 600 V HA -0.299 3.821 4.120 0.000 0.000 0.247 600 V C 2.562 178.640 176.094 -0.028 0.000 1.051 600 V CA 1.937 64.224 62.300 -0.022 0.000 1.036 600 V CB -0.518 31.297 31.823 -0.013 0.000 0.654 600 V HN 0.433 nan 8.190 nan 0.000 0.451 601 L N -1.060 120.139 121.223 -0.039 0.000 2.017 601 L HA -0.188 4.153 4.340 0.000 0.000 0.208 601 L C 2.444 179.294 176.870 -0.034 0.000 1.073 601 L CA 1.194 56.011 54.840 -0.038 0.000 0.745 601 L CB -0.553 41.476 42.059 -0.051 0.000 0.894 601 L HN 0.287 nan 8.230 nan 0.000 0.432 602 L N -0.467 120.731 121.223 -0.042 0.000 2.046 602 L HA -0.182 4.158 4.340 0.000 0.000 0.208 602 L C 2.621 179.475 176.870 -0.027 0.000 1.077 602 L CA 1.666 56.485 54.840 -0.034 0.000 0.747 602 L CB -0.961 41.074 42.059 -0.040 0.000 0.896 602 L HN 0.227 nan 8.230 nan 0.000 0.432 603 E N -0.759 119.423 120.200 -0.030 0.000 2.285 603 E HA -0.099 4.251 4.350 0.000 0.000 0.194 603 E C 1.902 178.483 176.600 -0.031 0.000 0.997 603 E CA 0.331 56.711 56.400 -0.034 0.000 0.845 603 E CB -0.234 29.443 29.700 -0.037 0.000 0.782 603 E HN 0.456 nan 8.360 nan 0.000 0.491 604 N N 1.139 119.825 118.700 -0.022 0.000 2.188 604 N HA -0.157 4.583 4.740 0.000 0.000 0.184 604 N C 1.777 177.283 175.510 -0.007 0.000 1.018 604 N CA 0.954 53.996 53.050 -0.014 0.000 0.858 604 N CB -0.155 38.326 38.487 -0.010 0.000 0.989 604 N HN 0.170 nan 8.380 nan 0.000 0.426 605 E N 1.195 121.391 120.200 -0.006 0.000 2.051 605 E HA -0.057 4.293 4.350 0.000 0.000 0.192 605 E C 1.798 178.408 176.600 0.016 0.000 0.991 605 E CA 1.142 57.545 56.400 0.005 0.000 0.799 605 E CB 0.060 29.760 29.700 0.001 0.000 0.748 605 E HN 0.101 nan 8.360 nan 0.000 0.449 606 R N -0.183 120.320 120.500 0.004 0.000 2.105 606 R HA -0.087 4.253 4.340 0.000 0.000 0.239 606 R C 2.423 178.726 176.300 0.005 0.000 1.135 606 R CA 1.750 57.855 56.100 0.009 0.000 0.967 606 R CB -1.152 29.133 30.300 -0.025 0.000 0.861 606 R HN 0.293 nan 8.270 nan 0.000 0.442 607 T N 2.131 116.667 114.554 -0.030 0.000 2.708 607 T HA -0.042 4.309 4.350 0.000 0.000 0.266 607 T C 2.060 176.745 174.700 -0.024 0.000 1.037 607 T CA 0.954 63.017 62.100 -0.061 0.000 1.146 607 T CB -0.160 68.669 68.868 -0.066 0.000 0.865 607 T HN 0.136 nan 8.240 nan 0.000 0.435 608 L N 0.984 122.226 121.223 0.033 0.000 2.046 608 L HA -0.127 4.213 4.340 0.000 0.000 0.208 608 L C 2.452 179.366 176.870 0.074 0.000 1.077 608 L CA 1.237 56.121 54.840 0.073 0.000 0.747 608 L CB -0.647 41.440 42.059 0.046 0.000 0.896 608 L HN 0.210 nan 8.230 nan 0.000 0.432 609 D N -0.309 120.147 120.400 0.094 0.000 2.178 609 D HA -0.194 4.446 4.640 0.000 0.000 0.202 609 D C 1.907 178.254 176.300 0.077 0.000 0.974 609 D CA 1.002 55.104 54.000 0.169 0.000 0.841 609 D CB -0.145 40.806 40.800 0.252 0.000 0.953 609 D HN 0.202 nan 8.370 nan 0.000 0.478 610 F N 2.173 122.033 119.950 -0.151 0.000 2.069 610 F HA -0.235 4.292 4.527 0.000 0.000 0.298 610 F C 2.374 177.996 175.800 -0.298 0.000 1.113 610 F CA 1.621 59.459 58.000 -0.270 0.000 1.214 610 F CB -0.420 38.386 39.000 -0.323 0.000 0.978 610 F HN 0.018 nan 8.300 nan 0.000 0.474 611 H N -0.496 118.434 119.070 -0.233 0.000 2.321 611 H HA -0.155 4.401 4.556 0.000 0.000 0.300 611 H C 2.051 177.143 175.328 -0.393 0.000 1.087 611 H CA 1.706 57.553 56.048 -0.336 0.000 1.319 611 H CB -0.918 28.740 29.762 -0.174 0.000 1.379 611 H HN 0.290 nan 8.280 nan 0.000 0.501 612 D N 0.262 120.589 120.400 -0.122 0.000 2.133 612 D HA -0.150 4.490 4.640 0.000 0.000 0.195 612 D C 2.431 178.549 176.300 -0.304 0.000 0.997 612 D CA 1.534 55.453 54.000 -0.135 0.000 0.840 612 D CB -0.139 40.694 40.800 0.055 0.000 0.947 612 D HN 0.197 nan 8.370 nan 0.000 0.452 613 S N -0.662 114.675 115.700 -0.605 0.000 2.368 613 S HA -0.121 4.349 4.470 0.000 0.000 0.224 613 S C 1.778 175.996 174.600 -0.637 0.000 1.029 613 S CA 1.117 58.719 58.200 -0.996 0.000 0.988 613 S CB -0.267 62.094 63.200 -1.399 0.000 0.838 613 S HN 0.252 nan 8.310 nan 0.000 0.462 614 N N 1.100 119.375 118.700 -0.709 0.000 2.166 614 N HA -0.053 4.687 4.740 0.000 0.000 0.186 614 N C 1.792 176.868 175.510 -0.722 0.000 1.019 614 N CA 1.337 53.922 53.050 -0.774 0.000 0.856 614 N CB -0.687 37.122 38.487 -1.131 0.000 0.993 614 N HN 0.298 nan 8.380 nan 0.000 0.426 615 V N 1.556 121.062 119.914 -0.681 0.000 2.307 615 V HA -0.203 3.917 4.120 0.000 0.000 0.245 615 V C 2.454 178.433 176.094 -0.191 0.000 1.045 615 V CA 1.454 63.487 62.300 -0.444 0.000 1.024 615 V CB -0.461 31.142 31.823 -0.368 0.000 0.651 615 V HN 0.222 nan 8.190 nan 0.000 0.449 616 K N 1.385 121.693 120.400 -0.154 0.000 2.020 616 K HA -0.204 4.116 4.320 0.000 0.000 0.212 616 K C 1.831 178.497 176.600 0.110 0.000 1.050 616 K CA 2.113 58.436 56.287 0.060 0.000 0.929 616 K CB -0.567 31.979 32.500 0.076 0.000 0.714 616 K HN 0.458 nan 8.250 nan 0.000 0.443 617 N N 0.393 119.073 118.700 -0.033 0.000 2.244 617 N HA -0.131 4.609 4.740 0.000 0.000 0.183 617 N C 1.622 177.145 175.510 0.022 0.000 1.016 617 N CA 1.149 54.195 53.050 -0.006 0.000 0.866 617 N CB -0.352 38.089 38.487 -0.077 0.000 0.980 617 N HN 0.191 nan 8.380 nan 0.000 0.430 618 L N 0.345 121.556 121.223 -0.021 0.000 2.046 618 L HA -0.130 4.211 4.340 0.000 0.000 0.208 618 L C 2.182 179.124 176.870 0.120 0.000 1.077 618 L CA 1.458 56.307 54.840 0.015 0.000 0.747 618 L CB -0.923 41.095 42.059 -0.069 0.000 0.896 618 L HN 0.101 nan 8.230 nan 0.000 0.432 619 Y N 0.611 120.952 120.300 0.068 0.000 2.089 619 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 619 Y C 2.470 178.484 175.900 0.189 0.000 1.139 619 Y CA 2.158 60.376 58.100 0.197 0.000 1.123 619 Y CB -0.247 38.380 38.460 0.279 0.000 0.980 619 Y HN 0.248 nan 8.280 nan 0.000 0.493 620 E N 0.579 120.889 120.200 0.182 0.000 2.209 620 E HA -0.242 4.108 4.350 0.000 0.000 0.196 620 E C 2.056 178.637 176.600 -0.032 0.000 0.993 620 E CA 1.294 57.722 56.400 0.047 0.000 0.819 620 E CB -0.281 29.492 29.700 0.122 0.000 0.745 620 E HN 0.541 nan 8.360 nan 0.000 0.477 621 K N 0.745 121.142 120.400 -0.005 0.000 2.103 621 K HA -0.071 4.249 4.320 0.000 0.000 0.204 621 K C 2.022 178.578 176.600 -0.072 0.000 1.052 621 K CA 0.784 57.062 56.287 -0.014 0.000 0.945 621 K CB 0.244 32.760 32.500 0.026 0.000 0.722 621 K HN -0.078 nan 8.250 nan 0.000 0.443 622 V N 1.521 121.361 119.914 -0.124 0.000 2.407 622 V HA -0.163 3.957 4.120 0.000 0.000 0.245 622 V C 2.352 178.136 176.094 -0.517 0.000 1.041 622 V CA 1.648 63.785 62.300 -0.271 0.000 1.040 622 V CB -0.371 31.307 31.823 -0.243 0.000 0.671 622 V HN 0.374 nan 8.190 nan 0.000 0.455 623 K N 1.209 121.303 120.400 -0.511 0.000 2.032 623 K HA -0.218 4.102 4.320 0.000 0.000 0.209 623 K C 2.278 178.726 176.600 -0.253 0.000 1.048 623 K CA 1.998 58.023 56.287 -0.437 0.000 0.927 623 K CB -0.289 32.088 32.500 -0.205 0.000 0.712 623 K HN 0.596 nan 8.250 nan 0.000 0.441 624 S N -0.003 115.604 115.700 -0.156 0.000 2.507 624 S HA -0.122 4.348 4.470 0.000 0.000 0.235 624 S C 1.715 176.273 174.600 -0.070 0.000 0.988 624 S CA 0.743 58.895 58.200 -0.080 0.000 0.944 624 S CB -0.048 63.130 63.200 -0.037 0.000 0.762 624 S HN 0.407 nan 8.310 nan 0.000 0.526 625 Q N 0.601 120.324 119.800 -0.127 0.000 2.159 625 Q HA 0.249 4.589 4.340 0.000 0.000 0.194 625 Q C 2.266 178.236 176.000 -0.049 0.000 0.968 625 Q CA 0.898 56.670 55.803 -0.052 0.000 0.837 625 Q CB -0.284 28.407 28.738 -0.079 0.000 0.920 625 Q HN 0.494 nan 8.270 nan 0.000 0.485 626 L N 0.857 121.872 121.223 -0.347 0.000 2.042 626 L HA -0.254 4.086 4.340 0.000 0.000 0.210 626 L C 1.396 178.186 176.870 -0.133 0.000 1.076 626 L CA 1.346 55.932 54.840 -0.424 0.000 0.749 626 L CB -0.594 40.986 42.059 -0.798 0.000 0.893 626 L HN 0.297 nan 8.230 nan 0.000 0.432 627 K N -1.106 119.214 120.400 -0.133 0.000 9.946 627 K HA -0.329 3.991 4.320 0.000 0.000 0.466 627 K C 1.087 177.673 176.600 -0.023 0.000 0.475 627 K CA 2.317 58.579 56.287 -0.040 0.000 1.661 627 K CB -1.044 31.471 32.500 0.025 0.000 0.801 627 K HN 0.315 nan 8.250 nan 0.000 1.159 628 N N 0.567 119.285 118.700 0.029 0.000 2.171 628 N HA 0.064 4.805 4.740 0.000 0.000 0.212 628 N C -0.019 175.560 175.510 0.117 0.000 1.184 628 N CA 0.071 53.170 53.050 0.080 0.000 0.888 628 N CB 0.360 38.915 38.487 0.114 0.000 1.038 628 N HN 0.282 nan 8.380 nan 0.000 0.517 629 N N 1.350 120.070 118.700 0.033 0.000 2.362 629 N HA 0.232 4.973 4.740 0.000 0.000 0.211 629 N C 0.004 175.227 175.510 -0.479 0.000 1.170 629 N CA 0.147 53.221 53.050 0.039 0.000 0.828 629 N CB 0.940 39.618 38.487 0.319 0.000 1.034 629 N HN 0.177 nan 8.380 nan 0.000 0.475 630 A N 0.297 122.616 122.820 -0.834 0.000 2.522 630 A HA 0.420 4.740 4.320 0.000 0.000 0.294 630 A C -1.301 175.849 177.584 -0.724 0.000 1.001 630 A CA -1.026 50.346 52.037 -1.108 0.000 0.642 630 A CB 0.927 19.405 19.000 -0.871 0.000 1.326 630 A HN 0.190 nan 8.150 nan 0.000 0.435 631 K N 0.364 120.465 120.400 -0.498 0.000 2.306 631 K HA 0.793 5.113 4.320 0.000 0.000 0.236 631 K C -0.817 175.731 176.600 -0.088 0.000 1.013 631 K CA -0.727 55.462 56.287 -0.164 0.000 0.857 631 K CB 1.824 34.301 32.500 -0.037 0.000 1.214 631 K HN 0.553 nan 8.250 nan 0.000 0.449 632 E N 1.195 121.336 120.200 -0.097 0.000 2.115 632 E HA 0.158 4.508 4.350 0.000 0.000 0.282 632 E C -0.344 176.174 176.600 -0.137 0.000 0.987 632 E CA -0.394 55.873 56.400 -0.222 0.000 0.797 632 E CB 0.809 30.398 29.700 -0.184 0.000 1.086 632 E HN 0.418 nan 8.360 nan 0.000 0.397 633 I N 1.093 121.581 120.570 -0.138 0.000 6.128 633 I HA 0.129 4.299 4.170 0.000 0.000 0.232 633 I C 1.995 178.081 176.117 -0.052 0.000 0.852 633 I CA -0.118 61.143 61.300 -0.065 0.000 1.894 633 I CB -0.692 37.289 38.000 -0.032 0.000 1.406 633 I HN 0.570 nan 8.210 nan 0.000 0.471 634 G N 1.095 109.879 108.800 -0.027 0.000 3.229 634 G HA2 -0.033 3.927 3.960 0.000 0.000 0.214 634 G HA3 -0.033 3.927 3.960 0.000 0.000 0.214 634 G C -0.129 174.778 174.900 0.012 0.000 1.256 634 G CA 0.035 45.134 45.100 -0.002 0.000 1.042 634 G HN 0.609 nan 8.290 nan 0.000 0.497 635 N N -1.453 117.237 118.700 -0.016 0.000 3.541 635 N HA -0.185 4.555 4.740 0.000 0.000 0.292 635 N C 1.225 176.782 175.510 0.078 0.000 1.964 635 N CA 0.486 53.555 53.050 0.031 0.000 2.344 635 N CB -0.457 38.111 38.487 0.135 0.000 0.672 635 N HN 0.758 nan 8.380 nan 0.000 0.620 636 G N 0.033 108.877 108.800 0.073 0.000 2.258 636 G HA2 -0.298 3.663 3.960 0.000 0.000 0.233 636 G HA3 -0.298 3.663 3.960 0.000 0.000 0.233 636 G C 0.232 175.298 174.900 0.275 0.000 1.006 636 G CA 0.293 45.516 45.100 0.206 0.000 0.620 636 G HN 0.772 nan 8.290 nan 0.000 0.511 637 C N 0.553 119.887 119.300 0.056 0.000 2.391 637 C HA 0.853 5.314 4.460 0.000 0.000 0.339 637 C C -0.327 174.504 174.990 -0.264 0.000 1.205 637 C CA -0.638 58.405 59.018 0.041 0.000 1.937 637 C CB 0.483 28.259 27.740 0.060 0.000 2.341 637 C HN 0.303 nan 8.230 nan 0.000 0.516 638 F N 0.881 120.883 119.950 0.087 0.000 2.539 638 F HA 0.347 4.875 4.527 0.000 0.000 0.318 638 F C 0.334 176.106 175.800 -0.046 0.000 1.135 638 F CA -0.412 57.553 58.000 -0.058 0.000 0.915 638 F CB 1.065 39.945 39.000 -0.201 0.000 1.176 638 F HN 0.530 nan 8.300 nan 0.000 0.440 639 E N 3.637 123.862 120.200 0.042 0.000 2.001 639 E HA 0.238 4.589 4.350 0.000 0.000 0.279 639 E C -0.729 175.831 176.600 -0.066 0.000 1.045 639 E CA -0.604 55.827 56.400 0.051 0.000 0.833 639 E CB 0.633 30.357 29.700 0.040 0.000 1.077 639 E HN 0.345 nan 8.360 nan 0.000 0.397 640 F N 1.575 121.457 119.950 -0.113 0.000 2.589 640 F HA -0.094 4.434 4.527 0.000 0.000 0.352 640 F C 1.190 176.932 175.800 -0.097 0.000 1.168 640 F CA 0.841 58.711 58.000 -0.217 0.000 1.353 640 F CB 0.313 39.186 39.000 -0.212 0.000 1.116 640 F HN 0.597 nan 8.300 nan 0.000 0.608 641 Y N -0.285 120.007 120.300 -0.012 0.000 2.314 641 Y HA -0.112 4.438 4.550 0.000 0.000 0.294 641 Y C 2.191 178.137 175.900 0.077 0.000 1.139 641 Y CA 0.434 58.548 58.100 0.025 0.000 1.162 641 Y CB -0.169 38.302 38.460 0.019 0.000 1.121 641 Y HN 0.675 nan 8.280 nan 0.000 0.529 642 H N -0.583 118.715 119.070 0.381 0.000 2.555 642 H HA 0.130 4.687 4.556 0.000 0.000 0.269 642 H C -0.431 175.031 175.328 0.223 0.000 0.988 642 H CA 0.057 56.260 56.048 0.258 0.000 1.178 642 H CB -0.337 29.570 29.762 0.242 0.000 1.373 642 H HN -0.204 nan 8.280 nan 0.000 0.588 643 K N -0.023 120.542 120.400 0.274 0.000 6.691 643 K HA -0.155 4.166 4.320 0.000 0.000 0.741 643 K C -0.462 176.320 176.600 0.304 0.000 2.096 643 K CA 0.878 57.291 56.287 0.211 0.000 1.671 643 K CB -2.175 30.421 32.500 0.161 0.000 1.891 643 K HN 0.736 nan 8.250 nan 0.000 0.314 644 C N 1.701 121.044 119.300 0.072 0.000 2.379 644 C HA 0.637 5.097 4.460 0.000 0.000 0.323 644 C C 0.574 175.529 174.990 -0.059 0.000 1.262 644 C CA -1.141 57.923 59.018 0.077 0.000 1.581 644 C CB 1.057 28.884 27.740 0.145 0.000 2.221 644 C HN 0.790 nan 8.230 nan 0.000 0.497 645 D N 1.961 122.359 120.400 -0.003 0.000 2.352 645 D HA -0.037 4.603 4.640 0.000 0.000 0.238 645 D C 0.710 177.001 176.300 -0.015 0.000 1.286 645 D CA -0.319 53.675 54.000 -0.010 0.000 0.923 645 D CB 0.186 40.987 40.800 0.002 0.000 1.146 645 D HN 0.758 nan 8.370 nan 0.000 0.471 646 N N -0.763 117.944 118.700 0.011 0.000 2.585 646 N HA -0.147 4.593 4.740 0.000 0.000 0.188 646 N C 1.072 176.561 175.510 -0.034 0.000 1.102 646 N CA 0.233 53.295 53.050 0.020 0.000 0.920 646 N CB 0.164 38.678 38.487 0.046 0.000 0.963 646 N HN 0.391 nan 8.380 nan 0.000 0.447 647 E N 0.443 120.627 120.200 -0.027 0.000 2.140 647 E HA -0.028 4.322 4.350 0.000 0.000 0.191 647 E C 1.864 178.445 176.600 -0.032 0.000 0.973 647 E CA 0.275 56.655 56.400 -0.034 0.000 0.829 647 E CB -0.220 29.465 29.700 -0.026 0.000 0.781 647 E HN 0.276 nan 8.360 nan 0.000 0.466 648 C N 0.556 119.846 119.300 -0.017 0.000 2.485 648 C HA 0.083 4.543 4.460 0.000 0.000 0.278 648 C C 2.426 177.426 174.990 0.016 0.000 1.356 648 C CA 0.127 59.160 59.018 0.026 0.000 1.747 648 C CB -0.755 27.032 27.740 0.078 0.000 2.001 648 C HN 0.320 nan 8.230 nan 0.000 0.501 649 M N 1.005 120.565 119.600 -0.067 0.000 2.279 649 M HA -0.089 4.391 4.480 0.000 0.000 0.264 649 M C 1.907 178.131 176.300 -0.127 0.000 1.062 649 M CA 1.503 56.740 55.300 -0.105 0.000 1.099 649 M CB -1.316 31.252 32.600 -0.054 0.000 1.394 649 M HN 0.530 nan 8.290 nan 0.000 0.426 650 E N 0.656 120.788 120.200 -0.113 0.000 2.112 650 E HA -0.092 4.258 4.350 0.000 0.000 0.190 650 E C 1.930 178.475 176.600 -0.091 0.000 0.979 650 E CA 1.714 58.036 56.400 -0.130 0.000 0.814 650 E CB -0.130 29.510 29.700 -0.100 0.000 0.762 650 E HN 0.481 nan 8.360 nan 0.000 0.460 651 S N -0.631 115.055 115.700 -0.023 0.000 2.419 651 S HA -0.151 4.319 4.470 0.000 0.000 0.235 651 S C 2.008 176.630 174.600 0.037 0.000 1.019 651 S CA 1.289 59.503 58.200 0.023 0.000 0.982 651 S CB -0.623 62.622 63.200 0.075 0.000 0.789 651 S HN 0.127 nan 8.310 nan 0.000 0.490 652 V N 2.360 122.275 119.914 0.001 0.000 2.323 652 V HA -0.084 4.036 4.120 0.000 0.000 0.244 652 V C 2.908 178.870 176.094 -0.221 0.000 1.041 652 V CA 1.809 64.061 62.300 -0.080 0.000 1.025 652 V CB -0.789 30.973 31.823 -0.101 0.000 0.656 652 V HN 0.452 nan 8.190 nan 0.000 0.451 653 R N 1.695 121.943 120.500 -0.420 0.000 2.091 653 R HA -0.213 4.128 4.340 0.000 0.000 0.238 653 R C 1.988 178.198 176.300 -0.149 0.000 1.136 653 R CA 2.040 57.763 56.100 -0.628 0.000 0.959 653 R CB -0.634 29.343 30.300 -0.538 0.000 0.856 653 R HN 0.833 nan 8.270 nan 0.000 0.437 654 N N -0.569 118.081 118.700 -0.083 0.000 2.461 654 N HA 0.021 4.761 4.740 0.000 0.000 0.188 654 N C 0.470 175.990 175.510 0.016 0.000 1.134 654 N CA 0.665 53.711 53.050 -0.007 0.000 0.878 654 N CB 0.569 39.047 38.487 -0.015 0.000 0.972 654 N HN 0.231 nan 8.380 nan 0.000 0.456 655 G N -0.397 108.410 108.800 0.012 0.000 2.385 655 G HA2 -0.251 3.709 3.960 0.000 0.000 0.294 655 G HA3 -0.251 3.709 3.960 0.000 0.000 0.294 655 G C 0.491 175.414 174.900 0.038 0.000 1.070 655 G CA 0.649 45.769 45.100 0.034 0.000 1.172 655 G HN 0.662 nan 8.290 nan 0.000 0.516 656 T N -3.916 110.668 114.554 0.050 0.000 3.098 656 T HA 0.148 4.498 4.350 0.000 0.000 0.256 656 T C 1.543 176.278 174.700 0.059 0.000 0.921 656 T CA 0.853 62.973 62.100 0.033 0.000 0.916 656 T CB 0.091 68.957 68.868 -0.003 0.000 1.246 656 T HN 1.255 nan 8.240 nan 0.000 0.511 657 Y N 3.438 123.710 120.300 -0.047 0.000 1.674 657 Y HA -0.416 4.134 4.550 0.000 0.000 0.120 657 Y C -0.108 175.738 175.900 -0.089 0.000 0.894 657 Y CA 2.536 60.614 58.100 -0.035 0.000 0.587 657 Y CB -1.382 37.086 38.460 0.013 0.000 0.565 657 Y HN 0.524 nan 8.280 nan 0.000 0.702 658 D N -2.212 118.117 120.400 -0.118 0.000 5.167 658 D HA -0.211 4.429 4.640 0.000 0.000 0.237 658 D C -0.806 175.254 176.300 -0.400 0.000 1.278 658 D CA 1.499 55.377 54.000 -0.203 0.000 1.266 658 D CB -1.386 39.298 40.800 -0.193 0.000 0.704 658 D HN 0.640 nan 8.370 nan 0.000 0.350 659 Y N -1.187 118.988 120.300 -0.208 0.000 3.659 659 Y HA 0.049 4.599 4.550 0.000 0.000 0.233 659 Y C -2.174 173.748 175.900 0.037 0.000 0.637 659 Y CA -1.280 56.728 58.100 -0.153 0.000 1.167 659 Y CB 0.203 38.465 38.460 -0.331 0.000 1.236 659 Y HN 0.292 nan 8.280 nan 0.000 0.660 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.191 63.100 0.151 0.000 0.800 660 P CB 0.000 31.761 31.700 0.101 0.000 0.726