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 1ru7_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 3.960 3.960 0.000 0.000 0.244 501 G C 0.000 174.884 174.900 -0.027 0.000 0.946 501 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 502 L N 0.520 121.714 121.223 -0.048 0.000 2.187 502 L HA 0.169 4.509 4.340 0.000 0.000 0.213 502 L C 2.031 178.616 176.870 -0.477 0.000 1.100 502 L CA 1.659 56.332 54.840 -0.278 0.000 0.765 502 L CB -0.661 41.161 42.059 -0.396 0.000 0.904 502 L HN 0.591 nan 8.230 nan 0.000 0.437 503 F N -1.577 118.360 119.950 -0.021 0.000 2.695 503 F HA 0.370 4.897 4.527 -0.000 0.000 0.303 503 F C 1.899 177.701 175.800 0.004 0.000 1.091 503 F CA 0.449 58.443 58.000 -0.010 0.000 1.300 503 F CB -0.124 38.862 39.000 -0.024 0.000 1.071 503 F HN 0.104 nan 8.300 nan 0.000 0.578 504 G N 0.413 109.262 108.800 0.082 0.000 2.284 504 G HA2 -0.391 3.569 3.960 0.000 0.000 0.261 504 G HA3 -0.391 3.569 3.960 0.000 0.000 0.261 504 G C 1.342 176.191 174.900 -0.086 0.000 0.997 504 G CA 0.575 45.711 45.100 0.059 0.000 0.621 504 G HN 0.555 nan 8.290 nan 0.000 0.534 505 A N 0.544 123.227 122.820 -0.227 0.000 1.824 505 A HA 0.553 4.873 4.320 0.000 0.000 0.215 505 A C 1.353 178.609 177.584 -0.548 0.000 1.244 505 A CA 1.056 52.660 52.037 -0.723 0.000 0.604 505 A CB -0.376 18.300 19.000 -0.541 0.000 0.900 505 A HN 0.889 nan 8.150 nan 0.000 0.455 506 I N -0.066 120.305 120.570 -0.331 0.000 2.741 506 I HA 0.139 4.309 4.170 0.000 0.000 0.288 506 I C 1.338 177.339 176.117 -0.194 0.000 1.192 506 I CA 0.785 61.933 61.300 -0.252 0.000 1.426 506 I CB 0.278 38.177 38.000 -0.168 0.000 1.367 506 I HN 0.711 nan 8.210 nan 0.000 0.563 507 A N 4.203 126.911 122.820 -0.186 0.000 2.816 507 A HA -0.180 4.140 4.320 0.000 0.000 0.270 507 A C 0.956 178.468 177.584 -0.121 0.000 1.413 507 A CA 1.180 53.140 52.037 -0.128 0.000 0.866 507 A CB -2.140 16.807 19.000 -0.089 0.000 1.032 507 A HN 1.035 nan 8.150 nan 0.000 0.642 508 G N -1.215 107.475 108.800 -0.184 0.000 3.267 508 G HA2 0.496 4.456 3.960 0.000 0.000 0.200 508 G HA3 0.496 4.456 3.960 0.000 0.000 0.200 508 G C 0.687 175.517 174.900 -0.117 0.000 1.603 508 G CA 0.244 45.262 45.100 -0.137 0.000 0.753 508 G HN 1.110 nan 8.290 nan 0.000 0.755 509 F N 0.216 120.091 119.950 -0.126 0.000 2.604 509 F HA 0.447 4.974 4.527 0.000 0.000 0.298 509 F C 0.785 176.484 175.800 -0.168 0.000 1.131 509 F CA -0.092 57.818 58.000 -0.150 0.000 1.457 509 F CB -0.153 38.731 39.000 -0.193 0.000 1.095 509 F HN -0.114 nan 8.300 nan 0.000 0.574 510 I N 1.674 121.934 120.570 -0.517 0.000 2.523 510 I HA 0.143 4.313 4.170 0.000 0.000 0.281 510 I C 0.705 176.662 176.117 -0.266 0.000 1.126 510 I CA -0.265 60.810 61.300 -0.376 0.000 1.187 510 I CB 0.571 38.233 38.000 -0.562 0.000 1.478 510 I HN 0.135 nan 8.210 nan 0.000 0.522 511 E N 3.149 123.267 120.200 -0.137 0.000 2.208 511 E HA -0.167 4.183 4.350 0.000 0.000 0.202 511 E C 1.128 177.671 176.600 -0.094 0.000 1.014 511 E CA 1.069 57.415 56.400 -0.091 0.000 0.819 511 E CB 0.143 29.824 29.700 -0.032 0.000 0.735 511 E HN 0.764 nan 8.360 nan 0.000 0.469 512 G N -0.987 107.750 108.800 -0.106 0.000 2.725 512 G HA2 0.549 4.509 3.960 0.000 0.000 0.288 512 G HA3 0.549 4.509 3.960 0.000 0.000 0.288 512 G C -0.830 173.953 174.900 -0.195 0.000 1.399 512 G CA -0.353 44.689 45.100 -0.097 0.000 0.859 512 G HN 0.161 nan 8.290 nan 0.000 0.479 513 G N -1.431 107.286 108.800 -0.138 0.000 2.462 513 G HA2 0.523 4.483 3.960 0.000 0.000 0.319 513 G HA3 0.523 4.483 3.960 0.000 0.000 0.319 513 G C -1.050 173.851 174.900 0.000 0.000 1.171 513 G CA -0.595 44.389 45.100 -0.193 0.000 0.920 513 G HN 0.400 nan 8.290 nan 0.000 0.499 514 W N 1.625 122.945 121.300 0.033 0.000 2.278 514 W HA 0.313 4.973 4.660 -0.000 0.000 0.317 514 W C 1.215 177.662 176.519 -0.120 0.000 1.030 514 W CA -1.043 56.302 57.345 0.000 0.000 1.334 514 W CB 0.501 29.999 29.460 0.062 0.000 1.215 514 W HN 0.694 nan 8.180 nan 0.000 0.405 515 T N -1.466 113.151 114.554 0.106 0.000 3.098 515 T HA -0.043 4.307 4.350 0.000 0.000 0.266 515 T C 1.743 176.373 174.700 -0.118 0.000 1.145 515 T CA 1.222 63.324 62.100 0.004 0.000 1.092 515 T CB 0.126 69.004 68.868 0.017 0.000 0.908 515 T HN 0.418 nan 8.240 nan 0.000 0.526 516 G N 0.523 109.135 108.800 -0.313 0.000 2.551 516 G HA2 0.221 4.181 3.960 0.000 0.000 0.216 516 G HA3 0.221 4.181 3.960 0.000 0.000 0.216 516 G C 0.660 175.086 174.900 -0.791 0.000 1.137 516 G CA -0.392 44.270 45.100 -0.729 0.000 0.798 516 G HN 0.439 nan 8.290 nan 0.000 0.536 517 M N 1.898 121.203 119.600 -0.492 0.000 2.156 517 M HA 0.310 4.790 4.480 0.000 0.000 0.345 517 M C 0.353 176.617 176.300 -0.061 0.000 1.398 517 M CA 0.226 55.446 55.300 -0.133 0.000 1.148 517 M CB 0.793 33.513 32.600 0.200 0.000 1.663 517 M HN 0.347 nan 8.290 nan 0.000 0.464 518 I N -0.966 119.570 120.570 -0.058 0.000 3.813 518 I HA 0.281 4.451 4.170 0.000 0.000 0.323 518 I C -0.164 175.923 176.117 -0.051 0.000 1.536 518 I CA -0.301 60.968 61.300 -0.052 0.000 1.083 518 I CB 0.306 38.271 38.000 -0.058 0.000 1.265 518 I HN 0.375 nan 8.210 nan 0.000 0.507 519 D N 1.562 121.942 120.400 -0.033 0.000 2.417 519 D HA 0.371 5.011 4.640 0.000 0.000 0.207 519 D C 0.997 177.240 176.300 -0.096 0.000 1.075 519 D CA 0.619 54.592 54.000 -0.044 0.000 0.851 519 D CB 1.863 42.667 40.800 0.008 0.000 0.976 519 D HN 0.565 nan 8.370 nan 0.000 0.505 520 G N -0.664 108.068 108.800 -0.114 0.000 2.427 520 G HA2 0.140 4.100 3.960 0.000 0.000 0.306 520 G HA3 0.140 4.100 3.960 0.000 0.000 0.306 520 G C -0.936 173.853 174.900 -0.184 0.000 1.280 520 G CA -0.599 44.360 45.100 -0.235 0.000 0.837 520 G HN -0.087 nan 8.290 nan 0.000 0.482 521 W N -0.272 120.802 121.300 -0.376 0.000 2.630 521 W HA 0.340 5.000 4.660 -0.000 0.000 0.271 521 W C 0.135 176.409 176.519 -0.407 0.000 1.244 521 W CA 0.220 57.243 57.345 -0.537 0.000 1.353 521 W CB -0.239 28.655 29.460 -0.944 0.000 1.080 521 W HN 0.316 nan 8.180 nan 0.000 0.594 522 Y N -0.261 120.128 120.300 0.148 0.000 2.446 522 Y HA 0.707 5.257 4.550 0.000 0.000 0.345 522 Y C 0.767 176.674 175.900 0.011 0.000 0.984 522 Y CA -0.828 57.281 58.100 0.015 0.000 1.058 522 Y CB 1.799 40.246 38.460 -0.022 0.000 1.220 522 Y HN -0.188 nan 8.280 nan 0.000 0.455 523 G N 0.691 109.572 108.800 0.136 0.000 2.554 523 G HA2 0.522 4.482 3.960 0.000 0.000 0.306 523 G HA3 0.522 4.482 3.960 0.000 0.000 0.306 523 G C -2.489 172.514 174.900 0.172 0.000 1.320 523 G CA -0.918 44.261 45.100 0.132 0.000 0.800 523 G HN 0.394 nan 8.290 nan 0.000 0.481 524 Y N -0.199 120.388 120.300 0.477 0.000 2.446 524 Y HA 0.615 5.165 4.550 -0.000 0.000 0.345 524 Y C 0.007 176.074 175.900 0.278 0.000 0.984 524 Y CA -1.147 57.227 58.100 0.455 0.000 1.058 524 Y CB 1.936 40.561 38.460 0.275 0.000 1.220 524 Y HN 0.567 nan 8.280 nan 0.000 0.455 525 H N 2.473 121.643 119.070 0.167 0.000 2.517 525 H HA 0.237 4.793 4.556 0.000 0.000 0.317 525 H C -1.243 174.043 175.328 -0.069 0.000 1.080 525 H CA -0.662 55.158 56.048 -0.380 0.000 1.301 525 H CB 0.610 29.850 29.762 -0.870 0.000 1.425 525 H HN 0.867 nan 8.280 nan 0.000 0.471 526 H N 3.488 122.537 119.070 -0.035 0.000 2.467 526 H HA 0.312 4.868 4.556 0.000 0.000 0.331 526 H C -0.673 174.721 175.328 0.111 0.000 1.120 526 H CA -0.308 55.766 56.048 0.044 0.000 1.270 526 H CB 0.774 30.498 29.762 -0.063 0.000 1.466 526 H HN 0.652 nan 8.280 nan 0.000 0.504 527 Q N 4.474 123.999 119.800 -0.459 0.000 3.345 527 Q HA 0.195 4.535 4.340 0.000 0.000 0.204 527 Q C -1.645 174.119 176.000 -0.393 0.000 0.847 527 Q CA -0.510 55.078 55.803 -0.358 0.000 0.780 527 Q CB 0.371 29.026 28.738 -0.138 0.000 1.426 527 Q HN 0.790 nan 8.270 nan 0.000 0.460 528 N N 0.368 118.746 118.700 -0.537 0.000 2.906 528 N HA 0.290 5.030 4.740 0.000 0.000 0.327 528 N C 0.373 175.807 175.510 -0.128 0.000 1.344 528 N CA -0.313 52.579 53.050 -0.265 0.000 0.823 528 N CB 1.269 39.654 38.487 -0.170 0.000 1.351 528 N HN 0.391 nan 8.380 nan 0.000 0.604 529 E N -0.522 119.643 120.200 -0.058 0.000 2.230 529 E HA -0.059 4.291 4.350 0.000 0.000 0.192 529 E C 0.889 177.480 176.600 -0.015 0.000 0.987 529 E CA 0.697 57.081 56.400 -0.028 0.000 0.841 529 E CB 0.117 29.812 29.700 -0.010 0.000 0.783 529 E HN 0.519 nan 8.360 nan 0.000 0.481 530 Q N 0.006 119.807 119.800 0.001 0.000 2.435 530 Q HA 0.122 4.462 4.340 0.000 0.000 0.207 530 Q C 0.707 176.724 176.000 0.028 0.000 0.956 530 Q CA 0.503 56.321 55.803 0.025 0.000 0.917 530 Q CB 0.780 29.550 28.738 0.054 0.000 0.997 530 Q HN 0.184 nan 8.270 nan 0.000 0.497 531 G N -0.710 108.087 108.800 -0.005 0.000 2.357 531 G HA2 0.069 4.029 3.960 0.000 0.000 0.289 531 G HA3 0.069 4.029 3.960 0.000 0.000 0.289 531 G C -1.039 173.809 174.900 -0.088 0.000 1.302 531 G CA -0.618 44.474 45.100 -0.012 0.000 0.936 531 G HN 0.029 nan 8.290 nan 0.000 0.513 532 S N -1.652 114.023 115.700 -0.042 0.000 2.786 532 S HA 1.040 5.510 4.470 0.000 0.000 0.302 532 S C 0.438 175.040 174.600 0.003 0.000 1.080 532 S CA 0.555 58.706 58.200 -0.081 0.000 0.925 532 S CB 1.430 64.604 63.200 -0.044 0.000 1.325 532 S HN 2.565 nan 8.310 nan 0.000 0.576 533 G N -0.564 108.099 108.800 -0.228 0.000 2.351 533 G HA2 0.304 4.264 3.960 0.000 0.000 0.353 533 G HA3 0.304 4.264 3.960 0.000 0.000 0.353 533 G C -2.297 172.258 174.900 -0.575 0.000 1.358 533 G CA -0.947 43.984 45.100 -0.283 0.000 0.995 533 G HN 0.424 nan 8.290 nan 0.000 0.611 534 Y N -0.436 119.706 120.300 -0.262 0.000 2.602 534 Y HA 0.837 5.387 4.550 0.000 0.000 0.330 534 Y C 0.704 176.590 175.900 -0.023 0.000 1.114 534 Y CA -0.019 57.957 58.100 -0.206 0.000 1.182 534 Y CB 2.493 40.838 38.460 -0.191 0.000 1.305 534 Y HN 1.435 nan 8.280 nan 0.000 0.502 535 A N 0.611 123.599 122.820 0.280 0.000 2.518 535 A HA 0.702 5.022 4.320 0.000 0.000 0.295 535 A C -1.385 176.404 177.584 0.342 0.000 1.052 535 A CA -0.408 51.774 52.037 0.241 0.000 0.824 535 A CB 0.071 19.171 19.000 0.166 0.000 1.325 535 A HN 0.965 nan 8.150 nan 0.000 0.394 536 A N 1.572 124.532 122.820 0.233 0.000 2.371 536 A HA 0.567 4.887 4.320 0.000 0.000 0.257 536 A C -0.047 177.684 177.584 0.245 0.000 1.089 536 A CA -0.055 52.106 52.037 0.207 0.000 0.794 536 A CB 0.246 19.301 19.000 0.093 0.000 1.029 536 A HN 0.805 nan 8.150 nan 0.000 0.488 537 D N 1.681 122.221 120.400 0.233 0.000 2.453 537 D HA 0.154 4.794 4.640 0.000 0.000 0.223 537 D C 1.099 177.505 176.300 0.177 0.000 1.183 537 D CA -0.130 54.037 54.000 0.277 0.000 0.933 537 D CB 0.526 41.445 40.800 0.199 0.000 1.038 537 D HN 0.407 nan 8.370 nan 0.000 0.513 538 Q N 2.647 122.527 119.800 0.133 0.000 2.112 538 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 538 Q C 1.511 177.564 176.000 0.089 0.000 0.987 538 Q CA 1.210 57.058 55.803 0.076 0.000 0.858 538 Q CB -0.204 28.565 28.738 0.052 0.000 0.905 538 Q HN 0.386 nan 8.270 nan 0.000 0.420 539 K N 0.706 121.173 120.400 0.112 0.000 1.987 539 K HA -0.108 4.212 4.320 0.000 0.000 0.216 539 K C 2.242 178.922 176.600 0.134 0.000 1.051 539 K CA 2.087 58.439 56.287 0.108 0.000 0.942 539 K CB -0.524 32.041 32.500 0.109 0.000 0.722 539 K HN 0.053 nan 8.250 nan 0.000 0.444 540 S N -0.498 115.307 115.700 0.175 0.000 2.368 540 S HA -0.103 4.367 4.470 0.000 0.000 0.224 540 S C 1.934 176.763 174.600 0.381 0.000 1.029 540 S CA 1.673 60.023 58.200 0.250 0.000 0.988 540 S CB -0.471 62.878 63.200 0.249 0.000 0.838 540 S HN 0.493 nan 8.310 nan 0.000 0.462 541 T N 1.518 116.233 114.554 0.269 0.000 2.821 541 T HA -0.108 4.242 4.350 0.000 0.000 0.267 541 T C 1.956 176.695 174.700 0.065 0.000 1.046 541 T CA 1.351 63.493 62.100 0.071 0.000 1.139 541 T CB -0.277 68.524 68.868 -0.112 0.000 0.871 541 T HN 0.222 nan 8.240 nan 0.000 0.454 542 Q N 1.615 121.454 119.800 0.066 0.000 2.016 542 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 542 Q C 2.226 178.300 176.000 0.123 0.000 0.978 542 Q CA 1.455 57.288 55.803 0.050 0.000 0.833 542 Q CB -0.505 28.256 28.738 0.039 0.000 0.895 542 Q HN 0.390 nan 8.270 nan 0.000 0.427 543 N N -0.013 118.783 118.700 0.160 0.000 2.104 543 N HA -0.182 4.558 4.740 0.000 0.000 0.190 543 N C 1.511 177.203 175.510 0.305 0.000 1.024 543 N CA 1.512 54.678 53.050 0.193 0.000 0.853 543 N CB -0.378 38.214 38.487 0.176 0.000 1.008 543 N HN 0.382 nan 8.380 nan 0.000 0.424 544 A N 1.322 124.379 122.820 0.396 0.000 1.933 544 A HA -0.049 4.271 4.320 0.000 0.000 0.218 544 A C 2.340 180.295 177.584 0.619 0.000 1.175 544 A CA 0.809 53.215 52.037 0.615 0.000 0.628 544 A CB -0.546 18.878 19.000 0.706 0.000 0.814 544 A HN 0.195 nan 8.150 nan 0.000 0.444 545 I N 0.089 120.913 120.570 0.423 0.000 2.252 545 I HA -0.240 3.930 4.170 0.000 0.000 0.245 545 I C 1.955 178.190 176.117 0.197 0.000 1.102 545 I CA 1.082 62.547 61.300 0.274 0.000 1.385 545 I CB -0.452 37.544 38.000 -0.007 0.000 1.064 545 I HN 0.294 nan 8.210 nan 0.000 0.414 546 N N 1.204 120.000 118.700 0.159 0.000 2.166 546 N HA -0.117 4.623 4.740 0.000 0.000 0.186 546 N C 1.871 177.438 175.510 0.095 0.000 1.019 546 N CA 1.557 54.670 53.050 0.106 0.000 0.856 546 N CB -0.708 37.834 38.487 0.091 0.000 0.993 546 N HN 0.417 nan 8.380 nan 0.000 0.426 547 G N 1.484 110.365 108.800 0.134 0.000 2.404 547 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 547 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 547 G C 1.428 176.295 174.900 -0.055 0.000 1.174 547 G CA 0.235 45.338 45.100 0.006 0.000 0.780 547 G HN 0.142 nan 8.290 nan 0.000 0.537 548 I N 1.521 122.126 120.570 0.058 0.000 2.315 548 I HA -0.087 4.083 4.170 0.000 0.000 0.248 548 I C 2.871 179.025 176.117 0.062 0.000 1.117 548 I CA 1.236 62.567 61.300 0.053 0.000 1.404 548 I CB -1.480 36.649 38.000 0.214 0.000 1.071 548 I HN 0.096 nan 8.210 nan 0.000 0.419 549 T N 0.875 115.483 114.554 0.091 0.000 2.674 549 T HA -0.212 4.138 4.350 0.000 0.000 0.265 549 T C 1.772 176.487 174.700 0.025 0.000 1.039 549 T CA 2.037 64.173 62.100 0.060 0.000 1.150 549 T CB -0.410 68.492 68.868 0.056 0.000 0.864 549 T HN 0.284 nan 8.240 nan 0.000 0.427 550 N N 0.747 119.455 118.700 0.013 0.000 2.166 550 N HA -0.092 4.648 4.740 0.000 0.000 0.186 550 N C 1.775 177.272 175.510 -0.021 0.000 1.019 550 N CA 1.189 54.236 53.050 -0.005 0.000 0.856 550 N CB -0.079 38.402 38.487 -0.011 0.000 0.993 550 N HN 0.355 nan 8.380 nan 0.000 0.426 551 K N -0.074 120.302 120.400 -0.040 0.000 2.002 551 K HA -0.077 4.243 4.320 0.000 0.000 0.209 551 K C 1.667 178.251 176.600 -0.027 0.000 1.048 551 K CA 1.364 57.619 56.287 -0.054 0.000 0.930 551 K CB -0.247 32.195 32.500 -0.096 0.000 0.714 551 K HN 0.020 nan 8.250 nan 0.000 0.438 552 V N 2.355 122.263 119.914 -0.010 0.000 2.490 552 V HA -0.230 3.890 4.120 0.000 0.000 0.250 552 V C 1.973 178.066 176.094 -0.001 0.000 1.061 552 V CA 1.807 64.108 62.300 0.001 0.000 1.064 552 V CB -0.668 31.166 31.823 0.018 0.000 0.670 552 V HN 0.407 nan 8.190 nan 0.000 0.461 553 N N 0.049 118.749 118.700 -0.000 0.000 2.188 553 N HA -0.100 4.640 4.740 0.000 0.000 0.184 553 N C 2.113 177.620 175.510 -0.005 0.000 1.018 553 N CA 1.589 54.638 53.050 -0.002 0.000 0.858 553 N CB -0.273 38.215 38.487 0.000 0.000 0.989 553 N HN 0.401 nan 8.380 nan 0.000 0.426 554 S N 0.231 115.926 115.700 -0.007 0.000 2.355 554 S HA -0.042 4.428 4.470 0.000 0.000 0.222 554 S C 2.231 176.831 174.600 -0.000 0.000 1.031 554 S CA 0.694 58.891 58.200 -0.005 0.000 0.993 554 S CB -0.293 62.901 63.200 -0.010 0.000 0.859 554 S HN 0.069 nan 8.310 nan 0.000 0.453 555 V N 2.225 122.138 119.914 -0.002 0.000 2.332 555 V HA -0.192 3.928 4.120 0.000 0.000 0.248 555 V C 2.039 178.133 176.094 -0.000 0.000 1.055 555 V CA 1.572 63.875 62.300 0.005 0.000 1.038 555 V CB -0.685 31.139 31.823 0.003 0.000 0.651 555 V HN 0.447 nan 8.190 nan 0.000 0.450 556 I N -0.314 120.250 120.570 -0.009 0.000 2.193 556 I HA -0.212 3.958 4.170 0.000 0.000 0.240 556 I C 2.533 178.633 176.117 -0.029 0.000 1.084 556 I CA 1.567 62.854 61.300 -0.023 0.000 1.365 556 I CB -0.468 37.519 38.000 -0.022 0.000 1.064 556 I HN 0.334 nan 8.210 nan 0.000 0.410 557 E N 0.835 121.024 120.200 -0.018 0.000 2.160 557 E HA -0.226 4.124 4.350 0.000 0.000 0.195 557 E C 1.987 178.579 176.600 -0.013 0.000 0.991 557 E CA 0.940 57.330 56.400 -0.016 0.000 0.810 557 E CB 0.025 29.721 29.700 -0.006 0.000 0.742 557 E HN 0.256 nan 8.360 nan 0.000 0.466 558 K N -0.113 120.288 120.400 0.000 0.000 2.283 558 K HA -0.016 4.304 4.320 0.000 0.000 0.202 558 K C 0.703 177.303 176.600 0.001 0.000 1.048 558 K CA 0.602 56.901 56.287 0.021 0.000 0.948 558 K CB 0.146 32.676 32.500 0.050 0.000 0.742 558 K HN 0.148 nan 8.250 nan 0.000 0.458 559 M N 2.693 122.262 119.600 -0.050 0.000 3.396 559 M HA 0.101 4.581 4.480 0.000 0.000 0.255 559 M C -0.543 175.657 176.300 -0.165 0.000 1.398 559 M CA -0.690 54.520 55.300 -0.150 0.000 1.554 559 M CB -0.809 31.691 32.600 -0.166 0.000 1.070 559 M HN -0.067 nan 8.290 nan 0.000 0.587 560 N N 2.140 120.762 118.700 -0.131 0.000 2.265 560 N HA 0.028 4.768 4.740 0.000 0.000 0.231 560 N C 0.413 175.799 175.510 -0.207 0.000 1.266 560 N CA 0.230 53.209 53.050 -0.118 0.000 0.862 560 N CB 0.927 39.385 38.487 -0.048 0.000 1.100 560 N HN 0.595 nan 8.380 nan 0.000 0.439 561 I N -1.426 118.993 120.570 -0.252 0.000 2.815 561 I HA -0.028 4.142 4.170 0.000 0.000 0.291 561 I C 0.593 176.375 176.117 -0.558 0.000 1.209 561 I CA -0.389 60.658 61.300 -0.421 0.000 1.431 561 I CB 0.206 37.879 38.000 -0.545 0.000 1.351 561 I HN 0.352 nan 8.210 nan 0.000 0.585 562 Q N 5.540 125.061 119.800 -0.464 0.000 2.295 562 Q HA 0.427 4.767 4.340 0.000 0.000 0.259 562 Q C -1.525 174.238 176.000 -0.395 0.000 0.976 562 Q CA 0.058 55.655 55.803 -0.345 0.000 0.923 562 Q CB 0.681 29.275 28.738 -0.240 0.000 1.185 562 Q HN 0.562 nan 8.270 nan 0.000 0.410 563 F N 0.751 120.660 119.950 -0.068 0.000 2.403 563 F HA 0.378 4.905 4.527 -0.000 0.000 0.326 563 F C 0.996 176.775 175.800 -0.036 0.000 1.099 563 F CA -0.848 57.125 58.000 -0.046 0.000 1.036 563 F CB 0.673 39.650 39.000 -0.039 0.000 1.336 563 F HN 0.312 nan 8.300 nan 0.000 0.497 564 T N 1.911 116.591 114.554 0.211 0.000 2.718 564 T HA 0.299 4.649 4.350 0.000 0.000 0.265 564 T C -0.287 174.461 174.700 0.080 0.000 1.014 564 T CA 0.418 62.580 62.100 0.103 0.000 1.172 564 T CB -0.498 68.419 68.868 0.081 0.000 1.007 564 T HN 0.674 nan 8.240 nan 0.000 0.500 565 A N 3.517 126.369 122.820 0.053 0.000 2.442 565 A HA 0.689 5.009 4.320 0.000 0.000 0.284 565 A C -0.203 177.407 177.584 0.043 0.000 1.058 565 A CA -0.774 51.294 52.037 0.051 0.000 0.738 565 A CB 1.126 20.155 19.000 0.048 0.000 1.242 565 A HN 0.972 nan 8.150 nan 0.000 0.421 566 V N -0.107 119.833 119.914 0.043 0.000 3.156 566 V HA 1.038 5.158 4.120 0.000 0.000 0.310 566 V C 0.516 176.636 176.094 0.044 0.000 1.234 566 V CA -0.284 62.038 62.300 0.036 0.000 1.065 566 V CB 1.089 32.925 31.823 0.021 0.000 1.088 566 V HN 1.446 nan 8.190 nan 0.000 0.451 567 G N 0.063 108.885 108.800 0.037 0.000 2.580 567 G HA2 0.638 4.598 3.960 0.000 0.000 0.278 567 G HA3 0.638 4.598 3.960 0.000 0.000 0.278 567 G C -0.757 174.146 174.900 0.006 0.000 1.212 567 G CA -0.770 44.358 45.100 0.047 0.000 0.939 567 G HN 0.885 nan 8.290 nan 0.000 0.513 568 K N -0.385 120.008 120.400 -0.012 0.000 2.443 568 K HA 0.376 4.696 4.320 0.000 0.000 0.251 568 K C -0.776 175.630 176.600 -0.323 0.000 0.972 568 K CA -0.665 55.504 56.287 -0.198 0.000 0.833 568 K CB 2.771 35.093 32.500 -0.297 0.000 1.317 568 K HN 0.522 nan 8.250 nan 0.000 0.441 569 E N 0.933 120.858 120.200 -0.458 0.000 2.227 569 E HA 0.486 4.836 4.350 0.000 0.000 0.268 569 E C -1.145 175.018 176.600 -0.728 0.000 0.990 569 E CA -0.657 55.528 56.400 -0.358 0.000 0.856 569 E CB 1.151 30.753 29.700 -0.164 0.000 1.159 569 E HN 0.234 nan 8.360 nan 0.000 0.401 570 F N 1.054 121.009 119.950 0.009 0.000 2.581 570 F HA 0.169 4.696 4.527 0.000 0.000 0.311 570 F C 0.232 176.036 175.800 0.007 0.000 1.113 570 F CA -1.194 56.811 58.000 0.008 0.000 0.935 570 F CB 1.249 40.254 39.000 0.008 0.000 1.232 570 F HN 0.392 nan 8.300 nan 0.000 0.445 571 N N 1.479 120.274 118.700 0.158 0.000 2.347 571 N HA 0.149 4.889 4.740 0.000 0.000 0.253 571 N C 0.712 176.282 175.510 0.100 0.000 1.274 571 N CA -0.559 52.548 53.050 0.096 0.000 0.941 571 N CB 0.467 38.989 38.487 0.059 0.000 1.200 571 N HN 0.711 nan 8.380 nan 0.000 0.514 572 K N -0.560 119.878 120.400 0.063 0.000 2.360 572 K HA -0.080 4.240 4.320 0.000 0.000 0.201 572 K C 0.606 177.229 176.600 0.039 0.000 1.046 572 K CA 1.229 57.545 56.287 0.047 0.000 0.945 572 K CB -0.425 32.095 32.500 0.032 0.000 0.750 572 K HN 0.523 nan 8.250 nan 0.000 0.464 573 L N 1.270 122.519 121.223 0.044 0.000 2.741 573 L HA 0.186 4.526 4.340 0.000 0.000 0.237 573 L C 0.143 177.036 176.870 0.038 0.000 1.178 573 L CA 0.029 54.888 54.840 0.032 0.000 0.973 573 L CB 0.208 42.283 42.059 0.028 0.000 1.255 573 L HN 0.177 nan 8.230 nan 0.000 0.498 574 E N -0.433 119.801 120.200 0.056 0.000 2.989 574 E HA 0.027 4.377 4.350 0.000 0.000 0.207 574 E C 0.866 177.441 176.600 -0.042 0.000 0.989 574 E CA -0.167 56.264 56.400 0.053 0.000 1.186 574 E CB 0.812 30.625 29.700 0.188 0.000 1.141 574 E HN 0.019 nan 8.360 nan 0.000 0.454 575 K N 1.217 121.590 120.400 -0.045 0.000 2.097 575 K HA -0.076 4.244 4.320 0.000 0.000 0.206 575 K C 1.778 178.292 176.600 -0.142 0.000 1.049 575 K CA 1.373 57.608 56.287 -0.086 0.000 0.933 575 K CB 0.176 32.648 32.500 -0.046 0.000 0.717 575 K HN 0.058 nan 8.250 nan 0.000 0.442 576 R N -0.598 119.834 120.500 -0.112 0.000 2.075 576 R HA -0.036 4.304 4.340 0.000 0.000 0.232 576 R C 2.450 178.641 176.300 -0.182 0.000 1.126 576 R CA 1.785 57.814 56.100 -0.117 0.000 0.963 576 R CB -0.303 29.954 30.300 -0.071 0.000 0.858 576 R HN 0.254 nan 8.270 nan 0.000 0.435 577 M N 0.675 120.144 119.600 -0.218 0.000 2.117 577 M HA -0.198 4.282 4.480 0.000 0.000 0.262 577 M C 2.227 178.100 176.300 -0.712 0.000 1.065 577 M CA 1.654 56.773 55.300 -0.303 0.000 1.114 577 M CB -0.008 32.507 32.600 -0.142 0.000 1.361 577 M HN 0.137 nan 8.290 nan 0.000 0.408 578 E N 0.042 119.627 120.200 -1.025 0.000 2.077 578 E HA -0.239 4.111 4.350 0.000 0.000 0.193 578 E C 1.478 177.781 176.600 -0.496 0.000 0.989 578 E CA 1.423 57.097 56.400 -1.211 0.000 0.800 578 E CB 0.017 29.302 29.700 -0.691 0.000 0.746 578 E HN 0.523 nan 8.360 nan 0.000 0.452 579 N N 0.785 119.299 118.700 -0.309 0.000 2.244 579 N HA -0.127 4.613 4.740 0.000 0.000 0.183 579 N C 1.878 177.296 175.510 -0.152 0.000 1.016 579 N CA 0.502 53.447 53.050 -0.175 0.000 0.866 579 N CB -0.215 38.197 38.487 -0.124 0.000 0.980 579 N HN 0.270 nan 8.380 nan 0.000 0.430 580 L N 0.836 121.954 121.223 -0.175 0.000 2.027 580 L HA -0.155 4.185 4.340 0.000 0.000 0.206 580 L C 1.954 178.767 176.870 -0.095 0.000 1.074 580 L CA 1.310 56.078 54.840 -0.119 0.000 0.745 580 L CB -0.311 41.687 42.059 -0.102 0.000 0.898 580 L HN 0.115 nan 8.230 nan 0.000 0.433 581 N N 0.346 118.977 118.700 -0.115 0.000 2.149 581 N HA -0.270 4.470 4.740 0.000 0.000 0.188 581 N C 1.617 177.130 175.510 0.004 0.000 1.019 581 N CA 1.726 54.774 53.050 -0.002 0.000 0.857 581 N CB -0.114 38.430 38.487 0.094 0.000 0.997 581 N HN 0.258 nan 8.380 nan 0.000 0.426 582 N N 0.586 119.260 118.700 -0.044 0.000 2.142 582 N HA -0.133 4.607 4.740 0.000 0.000 0.186 582 N C 1.476 176.966 175.510 -0.033 0.000 1.023 582 N CA 1.112 54.149 53.050 -0.021 0.000 0.852 582 N CB -0.182 38.282 38.487 -0.039 0.000 0.998 582 N HN 0.295 nan 8.380 nan 0.000 0.424 583 K N -0.107 120.255 120.400 -0.063 0.000 2.057 583 K HA -0.062 4.258 4.320 0.000 0.000 0.207 583 K C 1.680 178.207 176.600 -0.121 0.000 1.049 583 K CA 1.140 57.377 56.287 -0.084 0.000 0.931 583 K CB -0.084 32.360 32.500 -0.093 0.000 0.714 583 K HN -0.003 nan 8.250 nan 0.000 0.440 584 V N 1.991 121.834 119.914 -0.120 0.000 2.295 584 V HA -0.253 3.867 4.120 0.000 0.000 0.246 584 V C 1.799 177.822 176.094 -0.118 0.000 1.049 584 V CA 2.153 64.335 62.300 -0.197 0.000 1.024 584 V CB -0.492 31.288 31.823 -0.072 0.000 0.648 584 V HN 0.407 nan 8.190 nan 0.000 0.447 585 D N -0.067 120.353 120.400 0.034 0.000 2.117 585 D HA -0.149 4.491 4.640 0.000 0.000 0.197 585 D C 1.914 178.277 176.300 0.105 0.000 0.987 585 D CA 1.362 55.439 54.000 0.129 0.000 0.829 585 D CB -0.305 40.567 40.800 0.120 0.000 0.961 585 D HN 0.425 nan 8.370 nan 0.000 0.460 586 D N 0.108 120.529 120.400 0.035 0.000 2.149 586 D HA -0.055 4.585 4.640 0.000 0.000 0.201 586 D C 2.161 178.468 176.300 0.012 0.000 0.972 586 D CA 1.013 55.032 54.000 0.031 0.000 0.835 586 D CB -0.460 40.343 40.800 0.004 0.000 0.966 586 D HN 0.234 nan 8.370 nan 0.000 0.476 587 G N 0.066 108.820 108.800 -0.076 0.000 2.421 587 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 587 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 587 G C 1.607 176.470 174.900 -0.061 0.000 1.171 587 G CA 0.198 45.212 45.100 -0.143 0.000 0.775 587 G HN 0.249 nan 8.290 nan 0.000 0.543 588 F N -0.232 119.745 119.950 0.046 0.000 2.146 588 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 588 F C 2.489 178.389 175.800 0.167 0.000 1.096 588 F CA 0.360 58.416 58.000 0.093 0.000 1.275 588 F CB -0.126 38.984 39.000 0.183 0.000 1.008 588 F HN 0.124 nan 8.300 nan 0.000 0.480 589 L N 0.535 121.967 121.223 0.348 0.000 2.046 589 L HA -0.232 4.108 4.340 0.000 0.000 0.208 589 L C 1.826 178.826 176.870 0.216 0.000 1.077 589 L CA 1.883 56.891 54.840 0.281 0.000 0.747 589 L CB -0.960 41.211 42.059 0.187 0.000 0.896 589 L HN -0.010 nan 8.230 nan 0.000 0.432 590 D N -0.294 120.186 120.400 0.135 0.000 2.123 590 D HA -0.206 4.434 4.640 0.000 0.000 0.196 590 D C 2.339 178.698 176.300 0.099 0.000 0.992 590 D CA 1.934 55.989 54.000 0.093 0.000 0.833 590 D CB -0.115 40.699 40.800 0.023 0.000 0.954 590 D HN 0.449 nan 8.370 nan 0.000 0.455 591 I N -0.579 120.014 120.570 0.038 0.000 2.202 591 I HA -0.219 3.951 4.170 0.000 0.000 0.242 591 I C 2.281 178.380 176.117 -0.029 0.000 1.091 591 I CA 0.956 62.214 61.300 -0.070 0.000 1.368 591 I CB -0.237 37.638 38.000 -0.208 0.000 1.058 591 I HN 0.073 nan 8.210 nan 0.000 0.410 592 W N 0.722 122.108 121.300 0.144 0.000 2.388 592 W HA -0.151 4.509 4.660 0.000 0.000 0.294 592 W C 2.730 179.312 176.519 0.104 0.000 1.212 592 W CA 1.007 58.417 57.345 0.109 0.000 1.271 592 W CB -0.514 28.991 29.460 0.075 0.000 1.126 592 W HN -0.018 nan 8.180 nan 0.000 0.535 593 T N -0.548 114.199 114.554 0.323 0.000 2.777 593 T HA -0.303 4.047 4.350 0.000 0.000 0.266 593 T C 1.333 176.147 174.700 0.191 0.000 1.040 593 T CA 1.596 63.826 62.100 0.217 0.000 1.141 593 T CB -0.769 68.200 68.868 0.168 0.000 0.868 593 T HN 0.223 nan 8.240 nan 0.000 0.444 594 Y N 2.562 122.903 120.300 0.068 0.000 2.145 594 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 594 Y C 2.288 178.208 175.900 0.034 0.000 1.145 594 Y CA 1.413 59.531 58.100 0.031 0.000 1.148 594 Y CB -0.357 38.101 38.460 -0.002 0.000 0.981 594 Y HN 0.091 nan 8.280 nan 0.000 0.507 595 N N 0.556 119.399 118.700 0.238 0.000 2.084 595 N HA -0.192 4.548 4.740 0.000 0.000 0.190 595 N C 1.985 177.552 175.510 0.095 0.000 1.030 595 N CA 1.641 54.777 53.050 0.144 0.000 0.849 595 N CB -0.899 37.672 38.487 0.139 0.000 1.012 595 N HN 0.542 nan 8.380 nan 0.000 0.423 596 A N 1.134 124.048 122.820 0.157 0.000 1.877 596 A HA -0.142 4.178 4.320 0.000 0.000 0.216 596 A C 2.132 179.729 177.584 0.022 0.000 1.186 596 A CA 1.482 53.582 52.037 0.106 0.000 0.620 596 A CB -0.544 18.529 19.000 0.122 0.000 0.822 596 A HN 0.346 nan 8.150 nan 0.000 0.443 597 E N -0.514 119.678 120.200 -0.013 0.000 2.047 597 E HA -0.128 4.222 4.350 0.000 0.000 0.191 597 E C 1.979 178.511 176.600 -0.112 0.000 0.987 597 E CA 0.855 57.220 56.400 -0.059 0.000 0.799 597 E CB -0.170 29.490 29.700 -0.066 0.000 0.752 597 E HN 0.392 nan 8.360 nan 0.000 0.449 598 L N 0.662 121.759 121.223 -0.210 0.000 1.994 598 L HA -0.174 4.166 4.340 0.000 0.000 0.208 598 L C 2.549 179.354 176.870 -0.110 0.000 1.071 598 L CA 1.212 55.917 54.840 -0.226 0.000 0.745 598 L CB -0.956 40.872 42.059 -0.385 0.000 0.892 598 L HN 0.257 nan 8.230 nan 0.000 0.431 599 L N -0.476 120.707 121.223 -0.067 0.000 2.013 599 L HA -0.213 4.127 4.340 0.000 0.000 0.212 599 L C 2.496 179.352 176.870 -0.024 0.000 1.073 599 L CA 1.663 56.488 54.840 -0.024 0.000 0.753 599 L CB -0.630 41.437 42.059 0.013 0.000 0.890 599 L HN -0.025 nan 8.230 nan 0.000 0.432 600 V N -0.540 119.361 119.914 -0.022 0.000 2.295 600 V HA -0.310 3.810 4.120 0.000 0.000 0.246 600 V C 2.577 178.656 176.094 -0.025 0.000 1.049 600 V CA 1.999 64.288 62.300 -0.018 0.000 1.024 600 V CB -0.519 31.297 31.823 -0.012 0.000 0.648 600 V HN 0.445 nan 8.190 nan 0.000 0.447 601 L N -0.978 120.222 121.223 -0.038 0.000 2.012 601 L HA -0.221 4.119 4.340 0.000 0.000 0.210 601 L C 2.425 179.275 176.870 -0.032 0.000 1.073 601 L CA 1.315 56.132 54.840 -0.038 0.000 0.748 601 L CB -0.533 41.494 42.059 -0.054 0.000 0.891 601 L HN 0.301 nan 8.230 nan 0.000 0.431 602 L N -0.727 120.474 121.223 -0.037 0.000 2.056 602 L HA -0.150 4.190 4.340 0.000 0.000 0.207 602 L C 2.585 179.441 176.870 -0.022 0.000 1.078 602 L CA 1.567 56.391 54.840 -0.028 0.000 0.749 602 L CB -1.006 41.035 42.059 -0.030 0.000 0.901 602 L HN 0.201 nan 8.230 nan 0.000 0.433 603 E N -0.546 119.639 120.200 -0.025 0.000 2.208 603 E HA -0.097 4.253 4.350 0.000 0.000 0.193 603 E C 1.908 178.491 176.600 -0.028 0.000 0.988 603 E CA 0.366 56.748 56.400 -0.030 0.000 0.828 603 E CB -0.227 29.453 29.700 -0.033 0.000 0.763 603 E HN 0.456 nan 8.360 nan 0.000 0.478 604 N N 1.035 119.724 118.700 -0.019 0.000 2.142 604 N HA -0.157 4.583 4.740 0.000 0.000 0.186 604 N C 1.795 177.303 175.510 -0.003 0.000 1.023 604 N CA 0.962 54.006 53.050 -0.010 0.000 0.852 604 N CB -0.211 38.271 38.487 -0.008 0.000 0.998 604 N HN 0.168 nan 8.380 nan 0.000 0.424 605 E N 1.310 121.507 120.200 -0.004 0.000 2.058 605 E HA -0.080 4.270 4.350 0.000 0.000 0.194 605 E C 1.811 178.424 176.600 0.020 0.000 0.997 605 E CA 1.169 57.573 56.400 0.006 0.000 0.801 605 E CB 0.085 29.785 29.700 0.001 0.000 0.746 605 E HN 0.123 nan 8.360 nan 0.000 0.450 606 R N -0.340 120.166 120.500 0.009 0.000 2.096 606 R HA -0.051 4.289 4.340 0.000 0.000 0.235 606 R C 2.402 178.710 176.300 0.014 0.000 1.127 606 R CA 1.685 57.795 56.100 0.016 0.000 0.968 606 R CB -1.012 29.278 30.300 -0.017 0.000 0.861 606 R HN 0.279 nan 8.270 nan 0.000 0.440 607 T N 2.140 116.679 114.554 -0.025 0.000 2.746 607 T HA -0.038 4.312 4.350 0.000 0.000 0.267 607 T C 2.064 176.745 174.700 -0.031 0.000 1.039 607 T CA 0.934 62.998 62.100 -0.061 0.000 1.142 607 T CB -0.144 68.684 68.868 -0.066 0.000 0.866 607 T HN 0.127 nan 8.240 nan 0.000 0.444 608 L N 0.988 122.232 121.223 0.035 0.000 2.017 608 L HA -0.115 4.225 4.340 0.000 0.000 0.208 608 L C 2.526 179.450 176.870 0.090 0.000 1.073 608 L CA 1.204 56.093 54.840 0.082 0.000 0.745 608 L CB -0.674 41.417 42.059 0.054 0.000 0.894 608 L HN 0.182 nan 8.230 nan 0.000 0.432 609 D N -0.087 120.381 120.400 0.114 0.000 2.149 609 D HA -0.229 4.411 4.640 0.000 0.000 0.198 609 D C 1.932 178.325 176.300 0.155 0.000 0.990 609 D CA 1.237 55.364 54.000 0.212 0.000 0.839 609 D CB -0.243 40.718 40.800 0.269 0.000 0.948 609 D HN 0.200 nan 8.370 nan 0.000 0.460 610 F N 2.058 121.947 119.950 -0.102 0.000 2.069 610 F HA -0.246 4.281 4.527 0.000 0.000 0.298 610 F C 2.421 178.074 175.800 -0.246 0.000 1.113 610 F CA 1.629 59.494 58.000 -0.226 0.000 1.214 610 F CB -0.430 38.393 39.000 -0.294 0.000 0.978 610 F HN 0.037 nan 8.300 nan 0.000 0.474 611 H N -0.568 118.390 119.070 -0.186 0.000 2.321 611 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 611 H C 2.066 177.200 175.328 -0.323 0.000 1.087 611 H CA 1.669 57.553 56.048 -0.274 0.000 1.319 611 H CB -0.878 28.792 29.762 -0.154 0.000 1.379 611 H HN 0.292 nan 8.280 nan 0.000 0.501 612 D N 0.273 120.629 120.400 -0.073 0.000 2.116 612 D HA -0.152 4.488 4.640 0.000 0.000 0.193 612 D C 2.446 178.591 176.300 -0.257 0.000 0.998 612 D CA 1.579 55.528 54.000 -0.086 0.000 0.836 612 D CB -0.159 40.706 40.800 0.109 0.000 0.951 612 D HN 0.222 nan 8.370 nan 0.000 0.449 613 S N -0.429 114.945 115.700 -0.542 0.000 2.356 613 S HA -0.164 4.306 4.470 0.000 0.000 0.223 613 S C 1.811 176.040 174.600 -0.618 0.000 1.032 613 S CA 1.387 59.007 58.200 -0.968 0.000 1.005 613 S CB -0.310 62.096 63.200 -1.325 0.000 0.867 613 S HN 0.238 nan 8.310 nan 0.000 0.449 614 N N 1.142 119.440 118.700 -0.670 0.000 2.120 614 N HA -0.069 4.671 4.740 0.000 0.000 0.188 614 N C 1.848 176.946 175.510 -0.686 0.000 1.024 614 N CA 1.533 54.147 53.050 -0.726 0.000 0.852 614 N CB -0.926 36.960 38.487 -1.001 0.000 1.003 614 N HN 0.324 nan 8.380 nan 0.000 0.424 615 V N 1.583 121.105 119.914 -0.654 0.000 2.343 615 V HA -0.218 3.902 4.120 0.000 0.000 0.247 615 V C 2.447 178.413 176.094 -0.213 0.000 1.051 615 V CA 1.515 63.545 62.300 -0.450 0.000 1.036 615 V CB -0.475 31.135 31.823 -0.354 0.000 0.654 615 V HN 0.250 nan 8.190 nan 0.000 0.451 616 K N 1.412 121.707 120.400 -0.175 0.000 2.009 616 K HA -0.181 4.139 4.320 0.000 0.000 0.210 616 K C 1.850 178.494 176.600 0.074 0.000 1.049 616 K CA 2.007 58.311 56.287 0.027 0.000 0.929 616 K CB -0.678 31.853 32.500 0.053 0.000 0.714 616 K HN 0.429 nan 8.250 nan 0.000 0.440 617 N N 0.578 119.237 118.700 -0.068 0.000 2.223 617 N HA -0.156 4.584 4.740 0.000 0.000 0.185 617 N C 1.619 177.119 175.510 -0.017 0.000 1.016 617 N CA 1.254 54.278 53.050 -0.043 0.000 0.863 617 N CB -0.353 38.065 38.487 -0.115 0.000 0.983 617 N HN 0.207 nan 8.380 nan 0.000 0.429 618 L N 0.143 121.330 121.223 -0.060 0.000 2.056 618 L HA -0.105 4.235 4.340 0.000 0.000 0.207 618 L C 2.179 179.084 176.870 0.059 0.000 1.078 618 L CA 1.432 56.253 54.840 -0.032 0.000 0.749 618 L CB -0.986 41.004 42.059 -0.116 0.000 0.901 618 L HN 0.102 nan 8.230 nan 0.000 0.433 619 Y N 0.555 120.872 120.300 0.029 0.000 2.145 619 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 619 Y C 2.370 178.362 175.900 0.153 0.000 1.145 619 Y CA 2.077 60.272 58.100 0.158 0.000 1.148 619 Y CB -0.084 38.545 38.460 0.282 0.000 0.981 619 Y HN 0.275 nan 8.280 nan 0.000 0.507 620 E N 0.495 120.792 120.200 0.160 0.000 2.338 620 E HA -0.189 4.161 4.350 0.000 0.000 0.197 620 E C 1.958 178.537 176.600 -0.036 0.000 1.007 620 E CA 0.958 57.391 56.400 0.054 0.000 0.849 620 E CB -0.195 29.576 29.700 0.119 0.000 0.774 620 E HN 0.563 nan 8.360 nan 0.000 0.506 621 K N 0.767 121.146 120.400 -0.035 0.000 2.076 621 K HA -0.043 4.277 4.320 0.000 0.000 0.204 621 K C 1.991 178.528 176.600 -0.104 0.000 1.051 621 K CA 0.727 56.989 56.287 -0.041 0.000 0.949 621 K CB 0.251 32.748 32.500 -0.005 0.000 0.726 621 K HN -0.093 nan 8.250 nan 0.000 0.443 622 V N 1.969 121.780 119.914 -0.173 0.000 2.453 622 V HA -0.170 3.950 4.120 0.000 0.000 0.247 622 V C 2.392 178.140 176.094 -0.577 0.000 1.048 622 V CA 1.707 63.808 62.300 -0.331 0.000 1.049 622 V CB -0.391 31.237 31.823 -0.325 0.000 0.672 622 V HN 0.396 nan 8.190 nan 0.000 0.457 623 K N 1.155 121.238 120.400 -0.528 0.000 2.063 623 K HA -0.212 4.108 4.320 0.000 0.000 0.208 623 K C 2.333 178.808 176.600 -0.209 0.000 1.048 623 K CA 1.939 58.005 56.287 -0.367 0.000 0.928 623 K CB -0.238 32.184 32.500 -0.129 0.000 0.713 623 K HN 0.610 nan 8.250 nan 0.000 0.442 624 S N 0.148 115.761 115.700 -0.144 0.000 2.423 624 S HA -0.147 4.323 4.470 0.000 0.000 0.231 624 S C 1.863 176.428 174.600 -0.059 0.000 1.014 624 S CA 0.821 58.980 58.200 -0.068 0.000 0.965 624 S CB -0.137 63.043 63.200 -0.033 0.000 0.785 624 S HN 0.418 nan 8.310 nan 0.000 0.495 625 Q N 0.683 120.416 119.800 -0.113 0.000 2.089 625 Q HA 0.225 4.565 4.340 0.000 0.000 0.195 625 Q C 2.086 178.073 176.000 -0.022 0.000 0.963 625 Q CA 1.081 56.867 55.803 -0.028 0.000 0.834 625 Q CB -0.247 28.451 28.738 -0.067 0.000 0.906 625 Q HN 0.550 nan 8.270 nan 0.000 0.452 626 L N 0.839 121.884 121.223 -0.295 0.000 2.554 626 L HA -0.008 4.332 4.340 0.000 0.000 0.226 626 L C 2.219 178.976 176.870 -0.188 0.000 1.137 626 L CA 0.211 54.840 54.840 -0.351 0.000 0.863 626 L CB -0.366 41.229 42.059 -0.774 0.000 0.985 626 L HN 0.204 nan 8.230 nan 0.000 0.451 627 K N 1.411 121.745 120.400 -0.110 0.000 2.159 627 K HA -0.265 4.055 4.320 0.000 0.000 0.217 627 K C 0.861 177.448 176.600 -0.022 0.000 1.048 627 K CA 2.292 58.558 56.287 -0.035 0.000 0.941 627 K CB -0.014 32.484 32.500 -0.002 0.000 0.738 627 K HN 0.428 nan 8.250 nan 0.000 0.469 628 N N -0.123 118.580 118.700 0.004 0.000 2.234 628 N HA 0.057 4.797 4.740 0.000 0.000 0.227 628 N C -0.404 175.116 175.510 0.017 0.000 1.151 628 N CA 0.071 53.149 53.050 0.047 0.000 0.865 628 N CB 0.817 39.357 38.487 0.089 0.000 1.066 628 N HN 0.269 nan 8.380 nan 0.000 0.515 629 N N 0.327 118.916 118.700 -0.186 0.000 2.232 629 N HA 0.305 5.045 4.740 0.000 0.000 0.240 629 N C -0.535 174.442 175.510 -0.888 0.000 1.307 629 N CA 0.115 52.994 53.050 -0.285 0.000 0.859 629 N CB 2.067 40.646 38.487 0.153 0.000 1.260 629 N HN 0.114 nan 8.380 nan 0.000 0.501 630 A N 1.007 123.019 122.820 -1.346 0.000 2.522 630 A HA 0.449 4.769 4.320 0.000 0.000 0.291 630 A C -1.622 175.568 177.584 -0.656 0.000 1.039 630 A CA -0.846 50.504 52.037 -1.146 0.000 0.643 630 A CB 1.085 19.636 19.000 -0.748 0.000 1.310 630 A HN 0.131 nan 8.150 nan 0.000 0.436 631 K N 0.631 120.899 120.400 -0.220 0.000 2.259 631 K HA 0.702 5.022 4.320 0.000 0.000 0.249 631 K C -0.796 175.738 176.600 -0.109 0.000 0.942 631 K CA -0.526 55.744 56.287 -0.029 0.000 0.816 631 K CB 1.989 34.564 32.500 0.125 0.000 1.155 631 K HN 0.559 nan 8.250 nan 0.000 0.428 632 E N 2.753 122.858 120.200 -0.160 0.000 2.166 632 E HA 0.054 4.404 4.350 0.000 0.000 0.279 632 E C 0.487 176.944 176.600 -0.237 0.000 1.095 632 E CA -0.125 56.055 56.400 -0.366 0.000 0.888 632 E CB 0.503 30.032 29.700 -0.285 0.000 1.041 632 E HN 0.556 nan 8.360 nan 0.000 0.414 633 I N 1.761 122.183 120.570 -0.246 0.000 2.142 633 I HA -0.215 3.955 4.170 0.000 0.000 0.240 633 I C 1.676 177.725 176.117 -0.113 0.000 1.078 633 I CA 1.578 62.803 61.300 -0.125 0.000 1.343 633 I CB -0.099 37.852 38.000 -0.082 0.000 1.046 633 I HN 0.834 nan 8.210 nan 0.000 0.405 634 G N -0.434 108.281 108.800 -0.140 0.000 2.480 634 G HA2 -0.190 3.770 3.960 0.000 0.000 0.193 634 G HA3 -0.190 3.770 3.960 0.000 0.000 0.193 634 G C 0.535 175.415 174.900 -0.032 0.000 1.004 634 G CA -0.152 44.880 45.100 -0.115 0.000 0.696 634 G HN 0.233 nan 8.290 nan 0.000 0.478 635 N N 1.526 120.232 118.700 0.009 0.000 2.362 635 N HA 0.315 5.055 4.740 0.000 0.000 0.204 635 N C 1.605 177.188 175.510 0.121 0.000 1.166 635 N CA 1.265 54.359 53.050 0.073 0.000 0.831 635 N CB 0.482 39.009 38.487 0.066 0.000 1.008 635 N HN 1.433 nan 8.380 nan 0.000 0.472 636 G N 0.065 108.938 108.800 0.123 0.000 2.141 636 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 636 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 636 G C 0.100 175.226 174.900 0.377 0.000 0.984 636 G CA -0.085 45.176 45.100 0.268 0.000 0.660 636 G HN 0.383 nan 8.290 nan 0.000 0.525 637 C N -0.540 118.827 119.300 0.112 0.000 2.401 637 C HA 0.927 5.387 4.460 0.000 0.000 0.356 637 C C -0.248 174.608 174.990 -0.223 0.000 1.192 637 C CA -0.761 58.328 59.018 0.118 0.000 2.028 637 C CB 0.936 28.736 27.740 0.099 0.000 2.344 637 C HN 0.315 nan 8.230 nan 0.000 0.525 638 F N 0.563 120.504 119.950 -0.015 0.000 2.557 638 F HA 0.366 4.893 4.527 -0.000 0.000 0.316 638 F C 0.154 175.817 175.800 -0.228 0.000 1.141 638 F CA -0.451 57.435 58.000 -0.190 0.000 0.922 638 F CB 1.083 39.849 39.000 -0.390 0.000 1.194 638 F HN 0.514 nan 8.300 nan 0.000 0.443 639 E N 3.458 123.630 120.200 -0.046 0.000 2.081 639 E HA 0.287 4.637 4.350 0.000 0.000 0.276 639 E C -0.981 175.581 176.600 -0.062 0.000 0.950 639 E CA -0.670 55.739 56.400 0.016 0.000 0.776 639 E CB 0.934 30.672 29.700 0.062 0.000 1.094 639 E HN 0.328 nan 8.360 nan 0.000 0.402 640 F N 1.873 121.796 119.950 -0.046 0.000 2.563 640 F HA -0.035 4.492 4.527 -0.000 0.000 0.363 640 F C 1.397 177.168 175.800 -0.049 0.000 1.123 640 F CA 0.436 58.330 58.000 -0.177 0.000 1.307 640 F CB 0.225 39.102 39.000 -0.204 0.000 1.115 640 F HN 0.626 nan 8.300 nan 0.000 0.592 641 Y N 0.503 120.782 120.300 -0.036 0.000 2.153 641 Y HA -0.234 4.316 4.550 0.000 0.000 0.289 641 Y C 2.329 178.254 175.900 0.042 0.000 1.127 641 Y CA 1.056 59.153 58.100 -0.005 0.000 1.131 641 Y CB -0.251 38.206 38.460 -0.005 0.000 0.995 641 Y HN 0.683 nan 8.280 nan 0.000 0.505 642 H N -1.132 118.134 119.070 0.328 0.000 2.551 642 H HA 0.159 4.715 4.556 -0.000 0.000 0.266 642 H C -0.352 175.062 175.328 0.144 0.000 0.977 642 H CA -0.103 56.057 56.048 0.186 0.000 1.163 642 H CB -0.205 29.633 29.762 0.126 0.000 1.381 642 H HN -0.194 nan 8.280 nan 0.000 0.581 643 K N 0.131 120.693 120.400 0.270 0.000 6.739 643 K HA -0.156 4.164 4.320 0.000 0.000 0.734 643 K C -0.389 176.330 176.600 0.199 0.000 2.222 643 K CA 0.872 57.268 56.287 0.181 0.000 1.670 643 K CB -2.176 30.403 32.500 0.131 0.000 1.867 643 K HN 0.740 nan 8.250 nan 0.000 0.308 644 C N 1.880 121.121 119.300 -0.098 0.000 2.351 644 C HA 0.640 5.100 4.460 0.000 0.000 0.326 644 C C 0.795 175.704 174.990 -0.135 0.000 1.272 644 C CA -1.050 57.920 59.018 -0.080 0.000 1.650 644 C CB 0.968 28.673 27.740 -0.058 0.000 2.257 644 C HN 0.807 nan 8.230 nan 0.000 0.505 645 D N 2.445 122.821 120.400 -0.041 0.000 2.312 645 D HA -0.039 4.601 4.640 0.000 0.000 0.244 645 D C 0.867 177.175 176.300 0.013 0.000 1.328 645 D CA -0.175 53.820 54.000 -0.008 0.000 0.965 645 D CB 0.142 40.943 40.800 0.002 0.000 1.140 645 D HN 0.761 nan 8.370 nan 0.000 0.523 646 N N -0.712 118.018 118.700 0.049 0.000 2.166 646 N HA -0.164 4.576 4.740 0.000 0.000 0.186 646 N C 1.381 176.857 175.510 -0.056 0.000 1.019 646 N CA 0.616 53.669 53.050 0.005 0.000 0.856 646 N CB 0.006 38.481 38.487 -0.020 0.000 0.993 646 N HN 0.429 nan 8.380 nan 0.000 0.426 647 E N 0.707 120.887 120.200 -0.034 0.000 2.265 647 E HA -0.129 4.221 4.350 0.000 0.000 0.196 647 E C 1.871 178.456 176.600 -0.025 0.000 0.996 647 E CA 0.373 56.752 56.400 -0.037 0.000 0.832 647 E CB -0.192 29.492 29.700 -0.027 0.000 0.756 647 E HN 0.347 nan 8.360 nan 0.000 0.491 648 C N -0.127 119.166 119.300 -0.012 0.000 2.527 648 C HA 0.079 4.539 4.460 0.000 0.000 0.280 648 C C 2.418 177.415 174.990 0.011 0.000 1.353 648 C CA -0.074 58.964 59.018 0.034 0.000 1.749 648 C CB -0.602 27.175 27.740 0.062 0.000 2.088 648 C HN 0.316 nan 8.230 nan 0.000 0.508 649 M N 0.885 120.452 119.600 -0.056 0.000 2.202 649 M HA -0.109 4.371 4.480 0.000 0.000 0.262 649 M C 1.880 178.112 176.300 -0.112 0.000 1.063 649 M CA 1.574 56.831 55.300 -0.070 0.000 1.097 649 M CB -1.400 31.193 32.600 -0.012 0.000 1.382 649 M HN 0.474 nan 8.290 nan 0.000 0.413 650 E N 0.723 120.857 120.200 -0.110 0.000 2.107 650 E HA -0.104 4.246 4.350 0.000 0.000 0.191 650 E C 1.958 178.510 176.600 -0.081 0.000 0.982 650 E CA 1.714 58.040 56.400 -0.123 0.000 0.809 650 E CB -0.102 29.539 29.700 -0.098 0.000 0.756 650 E HN 0.513 nan 8.360 nan 0.000 0.459 651 S N -0.907 114.785 115.700 -0.013 0.000 2.440 651 S HA -0.122 4.348 4.470 0.000 0.000 0.238 651 S C 1.942 176.573 174.600 0.052 0.000 1.010 651 S CA 1.163 59.390 58.200 0.045 0.000 0.972 651 S CB -0.358 62.916 63.200 0.123 0.000 0.774 651 S HN 0.120 nan 8.310 nan 0.000 0.501 652 V N 1.951 121.850 119.914 -0.025 0.000 2.446 652 V HA 0.008 4.128 4.120 0.000 0.000 0.244 652 V C 2.858 178.841 176.094 -0.185 0.000 1.039 652 V CA 1.477 63.709 62.300 -0.113 0.000 1.045 652 V CB -0.630 31.102 31.823 -0.151 0.000 0.681 652 V HN 0.449 nan 8.190 nan 0.000 0.459 653 R N 1.890 122.192 120.500 -0.331 0.000 2.075 653 R HA -0.125 4.215 4.340 0.000 0.000 0.232 653 R C 1.708 177.941 176.300 -0.113 0.000 1.126 653 R CA 1.740 57.551 56.100 -0.482 0.000 0.963 653 R CB -0.521 29.440 30.300 -0.565 0.000 0.858 653 R HN 0.765 nan 8.270 nan 0.000 0.435 654 N N -0.159 118.500 118.700 -0.068 0.000 2.362 654 N HA 0.045 4.785 4.740 0.000 0.000 0.204 654 N C 0.650 176.171 175.510 0.018 0.000 1.166 654 N CA 0.656 53.703 53.050 -0.005 0.000 0.831 654 N CB 0.567 39.047 38.487 -0.012 0.000 1.008 654 N HN 0.256 nan 8.380 nan 0.000 0.472 655 G N -0.992 107.822 108.800 0.023 0.000 2.179 655 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 655 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 655 G C 0.696 175.623 174.900 0.045 0.000 1.010 655 G CA 1.157 46.279 45.100 0.038 0.000 0.736 655 G HN 0.688 nan 8.290 nan 0.000 0.513 656 T N -4.783 109.804 114.554 0.055 0.000 3.555 656 T HA 0.354 4.704 4.350 0.000 0.000 0.201 656 T C 1.408 176.193 174.700 0.142 0.000 0.850 656 T CA 1.082 63.217 62.100 0.058 0.000 1.646 656 T CB 0.104 68.983 68.868 0.018 0.000 1.774 656 T HN 1.392 nan 8.240 nan 0.000 0.447 657 Y N 2.175 122.456 120.300 -0.033 0.000 2.716 657 Y HA -0.402 4.148 4.550 0.000 0.000 0.483 657 Y C 0.041 175.928 175.900 -0.022 0.000 1.075 657 Y CA 2.414 60.514 58.100 -0.000 0.000 2.997 657 Y CB -2.024 36.468 38.460 0.053 0.000 0.987 657 Y HN 0.684 nan 8.280 nan 0.000 0.578 658 D N -0.544 119.863 120.400 0.012 0.000 2.916 658 D HA -0.259 4.381 4.640 0.000 0.000 0.211 658 D C -0.511 175.680 176.300 -0.181 0.000 1.260 658 D CA 1.614 55.575 54.000 -0.064 0.000 0.711 658 D CB -1.287 39.473 40.800 -0.066 0.000 0.915 658 D HN 0.635 nan 8.370 nan 0.000 0.391 659 Y N -1.080 118.978 120.300 -0.403 0.000 2.614 659 Y HA 0.229 4.779 4.550 0.000 0.000 0.296 659 Y C -2.045 173.765 175.900 -0.149 0.000 0.942 659 Y CA -2.285 55.586 58.100 -0.382 0.000 1.111 659 Y CB 0.908 38.946 38.460 -0.703 0.000 1.182 659 Y HN 0.106 nan 8.280 nan 0.000 0.624 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.161 63.100 0.102 0.000 0.800 660 P CB 0.000 31.750 31.700 0.083 0.000 0.726