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_L 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 0.000 174.898 174.900 -0.003 0.000 0.946 501 G CA 0.000 45.101 45.100 0.002 0.000 0.502 502 L N 1.215 122.441 121.223 0.004 0.000 2.081 502 L HA 0.119 4.459 4.340 -0.000 0.000 0.212 502 L C 2.126 178.803 176.870 -0.321 0.000 1.080 502 L CA 1.993 56.744 54.840 -0.149 0.000 0.754 502 L CB -0.515 41.456 42.059 -0.146 0.000 0.893 502 L HN 0.610 nan 8.230 nan 0.000 0.433 503 F N -1.470 118.470 119.950 -0.017 0.000 2.727 503 F HA 0.346 4.873 4.527 -0.000 0.000 0.302 503 F C 1.914 177.721 175.800 0.013 0.000 1.097 503 F CA 0.507 58.505 58.000 -0.003 0.000 1.330 503 F CB -0.107 38.882 39.000 -0.017 0.000 1.084 503 F HN 0.131 nan 8.300 nan 0.000 0.578 504 G N 0.211 109.072 108.800 0.101 0.000 2.234 504 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 504 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 504 G C 1.319 176.167 174.900 -0.087 0.000 0.987 504 G CA 0.511 45.651 45.100 0.067 0.000 0.625 504 G HN 0.551 nan 8.290 nan 0.000 0.532 505 A N 0.464 123.160 122.820 -0.207 0.000 1.823 505 A HA 0.547 4.867 4.320 -0.000 0.000 0.214 505 A C 1.343 178.598 177.584 -0.547 0.000 1.225 505 A CA 1.086 52.712 52.037 -0.685 0.000 0.604 505 A CB -0.334 18.386 19.000 -0.466 0.000 0.878 505 A HN 0.870 nan 8.150 nan 0.000 0.450 506 I N -0.016 120.363 120.570 -0.317 0.000 2.742 506 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 506 I C 1.342 177.344 176.117 -0.191 0.000 1.186 506 I CA 0.761 61.915 61.300 -0.243 0.000 1.417 506 I CB 0.330 38.237 38.000 -0.156 0.000 1.377 506 I HN 0.695 nan 8.210 nan 0.000 0.556 507 A N 4.278 126.984 122.820 -0.190 0.000 2.945 507 A HA -0.186 4.134 4.320 -0.000 0.000 0.263 507 A C 1.074 178.583 177.584 -0.126 0.000 1.293 507 A CA 1.165 53.123 52.037 -0.131 0.000 0.944 507 A CB -2.177 16.770 19.000 -0.089 0.000 1.093 507 A HN 0.965 nan 8.150 nan 0.000 0.786 508 G N -0.987 107.695 108.800 -0.197 0.000 3.374 508 G HA2 0.468 4.428 3.960 -0.000 0.000 0.200 508 G HA3 0.468 4.428 3.960 -0.000 0.000 0.200 508 G C 0.755 175.579 174.900 -0.126 0.000 1.801 508 G CA 0.257 45.270 45.100 -0.146 0.000 0.842 508 G HN 1.095 nan 8.290 nan 0.000 0.688 509 F N -0.037 119.841 119.950 -0.119 0.000 2.699 509 F HA 0.434 4.961 4.527 -0.000 0.000 0.298 509 F C 0.864 176.568 175.800 -0.160 0.000 1.154 509 F CA -0.070 57.846 58.000 -0.140 0.000 1.457 509 F CB -0.178 38.715 39.000 -0.179 0.000 1.106 509 F HN -0.117 nan 8.300 nan 0.000 0.585 510 I N 1.522 121.780 120.570 -0.520 0.000 2.578 510 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 510 I C 0.772 176.732 176.117 -0.261 0.000 1.156 510 I CA -0.303 60.767 61.300 -0.385 0.000 1.165 510 I CB 0.262 37.915 38.000 -0.578 0.000 1.567 510 I HN 0.144 nan 8.210 nan 0.000 0.546 511 E N 2.892 123.009 120.200 -0.138 0.000 2.181 511 E HA -0.227 4.123 4.350 -0.000 0.000 0.225 511 E C 1.200 177.741 176.600 -0.099 0.000 1.073 511 E CA 1.676 58.021 56.400 -0.091 0.000 0.916 511 E CB 0.016 29.696 29.700 -0.034 0.000 0.793 511 E HN 0.736 nan 8.360 nan 0.000 0.472 512 G N -1.078 107.667 108.800 -0.092 0.000 3.015 512 G HA2 0.567 4.527 3.960 -0.000 0.000 0.281 512 G HA3 0.567 4.527 3.960 -0.000 0.000 0.281 512 G C -0.648 174.149 174.900 -0.171 0.000 1.386 512 G CA -0.291 44.756 45.100 -0.088 0.000 0.959 512 G HN 0.271 nan 8.290 nan 0.000 0.522 513 G N -1.739 106.986 108.800 -0.124 0.000 2.521 513 G HA2 0.512 4.472 3.960 -0.000 0.000 0.323 513 G HA3 0.512 4.472 3.960 -0.000 0.000 0.323 513 G C -1.161 173.753 174.900 0.024 0.000 1.211 513 G CA -0.627 44.362 45.100 -0.184 0.000 0.979 513 G HN 0.387 nan 8.290 nan 0.000 0.490 514 W N 1.527 122.854 121.300 0.045 0.000 2.278 514 W HA 0.317 4.977 4.660 -0.000 0.000 0.317 514 W C 1.319 177.777 176.519 -0.103 0.000 1.030 514 W CA -1.009 56.354 57.345 0.030 0.000 1.334 514 W CB 0.268 29.824 29.460 0.160 0.000 1.215 514 W HN 0.729 nan 8.180 nan 0.000 0.405 515 T N -1.303 113.318 114.554 0.111 0.000 2.881 515 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 515 T C 2.049 176.671 174.700 -0.130 0.000 1.068 515 T CA 1.567 63.667 62.100 0.000 0.000 1.131 515 T CB -0.169 68.704 68.868 0.008 0.000 0.871 515 T HN 0.428 nan 8.240 nan 0.000 0.479 516 G N 1.233 109.838 108.800 -0.325 0.000 2.450 516 G HA2 0.007 3.967 3.960 -0.000 0.000 0.220 516 G HA3 0.007 3.967 3.960 -0.000 0.000 0.220 516 G C 0.711 175.176 174.900 -0.724 0.000 1.130 516 G CA 0.197 44.832 45.100 -0.775 0.000 0.760 516 G HN 0.474 nan 8.290 nan 0.000 0.557 517 M N 0.593 119.919 119.600 -0.457 0.000 2.233 517 M HA 0.374 4.854 4.480 -0.000 0.000 0.350 517 M C 0.672 176.932 176.300 -0.067 0.000 1.176 517 M CA 0.313 55.542 55.300 -0.119 0.000 1.150 517 M CB 1.208 33.900 32.600 0.153 0.000 1.530 517 M HN 0.331 nan 8.290 nan 0.000 0.459 518 I N -1.995 118.549 120.570 -0.043 0.000 4.014 518 I HA 0.240 4.410 4.170 -0.000 0.000 0.339 518 I C -0.468 175.614 176.117 -0.058 0.000 1.357 518 I CA -0.253 61.018 61.300 -0.050 0.000 1.070 518 I CB 0.414 38.383 38.000 -0.051 0.000 1.809 518 I HN 0.477 nan 8.210 nan 0.000 0.664 519 D N 1.596 121.967 120.400 -0.048 0.000 2.474 519 D HA 0.414 5.054 4.640 -0.000 0.000 0.213 519 D C 0.959 177.177 176.300 -0.137 0.000 1.120 519 D CA 0.603 54.563 54.000 -0.068 0.000 0.836 519 D CB 2.105 42.897 40.800 -0.012 0.000 1.019 519 D HN 0.552 nan 8.370 nan 0.000 0.507 520 G N -0.525 108.174 108.800 -0.167 0.000 2.428 520 G HA2 0.161 4.121 3.960 -0.000 0.000 0.304 520 G HA3 0.161 4.121 3.960 -0.000 0.000 0.304 520 G C -0.954 173.772 174.900 -0.290 0.000 1.303 520 G CA -0.629 44.279 45.100 -0.321 0.000 0.825 520 G HN -0.097 nan 8.290 nan 0.000 0.484 521 W N -0.397 120.626 121.300 -0.461 0.000 2.630 521 W HA 0.324 4.984 4.660 -0.000 0.000 0.271 521 W C 0.040 176.220 176.519 -0.566 0.000 1.244 521 W CA 0.253 57.199 57.345 -0.665 0.000 1.353 521 W CB -0.245 28.544 29.460 -1.119 0.000 1.080 521 W HN 0.350 nan 8.180 nan 0.000 0.594 522 Y N -0.310 120.056 120.300 0.109 0.000 2.391 522 Y HA 0.711 5.261 4.550 -0.000 0.000 0.341 522 Y C 0.627 176.494 175.900 -0.054 0.000 0.965 522 Y CA -0.838 57.249 58.100 -0.021 0.000 1.067 522 Y CB 1.440 39.870 38.460 -0.051 0.000 1.199 522 Y HN -0.158 nan 8.280 nan 0.000 0.450 523 G N 1.028 109.866 108.800 0.062 0.000 2.753 523 G HA2 0.630 4.590 3.960 -0.000 0.000 0.303 523 G HA3 0.630 4.590 3.960 -0.000 0.000 0.303 523 G C -2.110 172.782 174.900 -0.012 0.000 1.242 523 G CA -0.791 44.307 45.100 -0.004 0.000 0.810 523 G HN 0.433 nan 8.290 nan 0.000 0.515 524 Y N -1.386 119.216 120.300 0.504 0.000 2.705 524 Y HA 0.800 5.350 4.550 -0.000 0.000 0.332 524 Y C -0.384 175.660 175.900 0.239 0.000 1.157 524 Y CA -1.103 57.282 58.100 0.476 0.000 1.091 524 Y CB 2.047 40.665 38.460 0.264 0.000 1.301 524 Y HN 0.638 nan 8.280 nan 0.000 0.488 525 H N 1.027 120.199 119.070 0.170 0.000 2.954 525 H HA 0.323 4.879 4.556 -0.000 0.000 0.361 525 H C -1.621 173.742 175.328 0.059 0.000 1.122 525 H CA -0.793 55.127 56.048 -0.213 0.000 1.217 525 H CB 1.344 30.596 29.762 -0.849 0.000 1.776 525 H HN 0.894 nan 8.280 nan 0.000 0.533 526 H N 2.500 121.636 119.070 0.110 0.000 2.731 526 H HA 0.361 4.917 4.556 -0.000 0.000 0.368 526 H C -0.698 174.689 175.328 0.098 0.000 1.168 526 H CA -1.044 55.061 56.048 0.095 0.000 1.181 526 H CB 1.965 31.712 29.762 -0.025 0.000 1.743 526 H HN 0.470 nan 8.280 nan 0.000 0.547 527 Q N 1.182 120.999 119.800 0.028 0.000 2.129 527 Q HA 0.239 4.579 4.340 -0.000 0.000 0.274 527 Q C -1.245 174.721 176.000 -0.056 0.000 0.854 527 Q CA -0.442 55.332 55.803 -0.049 0.000 1.123 527 Q CB 0.083 28.817 28.738 -0.008 0.000 1.226 527 Q HN 0.522 nan 8.270 nan 0.000 0.454 528 N N 0.672 119.334 118.700 -0.063 0.000 2.524 528 N HA 0.044 4.784 4.740 -0.000 0.000 0.283 528 N C 0.482 175.961 175.510 -0.052 0.000 1.142 528 N CA 0.001 53.019 53.050 -0.053 0.000 0.984 528 N CB 0.970 39.433 38.487 -0.041 0.000 1.155 528 N HN 0.287 nan 8.380 nan 0.000 0.467 529 E N 1.290 121.467 120.200 -0.038 0.000 2.217 529 E HA -0.340 4.010 4.350 -0.000 0.000 0.219 529 E C 0.823 177.402 176.600 -0.034 0.000 1.070 529 E CA 1.767 58.149 56.400 -0.031 0.000 0.889 529 E CB -0.154 29.534 29.700 -0.020 0.000 0.768 529 E HN 0.611 nan 8.360 nan 0.000 0.465 530 Q N 0.142 119.926 119.800 -0.027 0.000 2.576 530 Q HA 0.009 4.349 4.340 -0.000 0.000 0.218 530 Q C 0.824 176.800 176.000 -0.040 0.000 0.983 530 Q CA 0.584 56.375 55.803 -0.020 0.000 0.920 530 Q CB 0.076 28.814 28.738 0.000 0.000 0.973 530 Q HN 0.333 nan 8.270 nan 0.000 0.528 531 G N -0.808 107.942 108.800 -0.083 0.000 2.371 531 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.663 531 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.663 531 G C -0.719 173.987 174.900 -0.323 0.000 1.311 531 G CA -0.479 44.538 45.100 -0.139 0.000 0.985 531 G HN 0.081 nan 8.290 nan 0.000 0.566 532 S N -1.246 114.238 115.700 -0.360 0.000 2.505 532 S HA 1.008 5.478 4.470 -0.000 0.000 0.273 532 S C 0.770 174.927 174.600 -0.737 0.000 1.123 532 S CA 0.943 58.787 58.200 -0.594 0.000 1.006 532 S CB 1.051 64.115 63.200 -0.226 0.000 1.243 532 S HN 2.622 nan 8.310 nan 0.000 0.498 533 G N -0.722 107.609 108.800 -0.783 0.000 2.353 533 G HA2 0.263 4.223 3.960 -0.000 0.000 0.424 533 G HA3 0.263 4.223 3.960 -0.000 0.000 0.424 533 G C -2.347 172.147 174.900 -0.676 0.000 1.320 533 G CA -0.965 43.878 45.100 -0.427 0.000 0.995 533 G HN 0.426 nan 8.290 nan 0.000 0.580 534 Y N -0.460 119.722 120.300 -0.197 0.000 2.536 534 Y HA 0.807 5.357 4.550 -0.000 0.000 0.347 534 Y C 0.561 176.484 175.900 0.038 0.000 1.000 534 Y CA -0.080 57.953 58.100 -0.112 0.000 1.051 534 Y CB 2.658 41.067 38.460 -0.085 0.000 1.259 534 Y HN 1.349 nan 8.280 nan 0.000 0.468 535 A N 1.253 124.251 122.820 0.297 0.000 2.429 535 A HA 0.810 5.130 4.320 -0.000 0.000 0.289 535 A C -1.302 176.487 177.584 0.342 0.000 1.043 535 A CA -0.552 51.637 52.037 0.253 0.000 0.722 535 A CB 0.529 19.625 19.000 0.162 0.000 1.243 535 A HN 0.900 nan 8.150 nan 0.000 0.415 536 A N 1.883 124.836 122.820 0.221 0.000 2.331 536 A HA 0.555 4.875 4.320 -0.000 0.000 0.283 536 A C -0.079 177.618 177.584 0.189 0.000 1.142 536 A CA -0.285 51.853 52.037 0.168 0.000 0.812 536 A CB 0.282 19.319 19.000 0.061 0.000 1.074 536 A HN 0.756 nan 8.150 nan 0.000 0.497 537 D N 2.627 123.135 120.400 0.179 0.000 2.374 537 D HA 0.059 4.699 4.640 -0.000 0.000 0.240 537 D C 0.735 177.114 176.300 0.132 0.000 1.229 537 D CA -0.224 53.911 54.000 0.225 0.000 0.895 537 D CB 0.741 41.665 40.800 0.205 0.000 1.046 537 D HN 0.496 nan 8.370 nan 0.000 0.498 538 Q N 3.447 123.308 119.800 0.101 0.000 2.014 538 Q HA -0.227 4.113 4.340 -0.000 0.000 0.207 538 Q C 1.671 177.712 176.000 0.069 0.000 0.993 538 Q CA 1.351 57.185 55.803 0.052 0.000 0.850 538 Q CB -0.399 28.362 28.738 0.039 0.000 0.916 538 Q HN 0.415 nan 8.270 nan 0.000 0.417 539 K N 0.829 121.283 120.400 0.089 0.000 2.052 539 K HA -0.168 4.152 4.320 -0.000 0.000 0.215 539 K C 2.206 178.878 176.600 0.119 0.000 1.053 539 K CA 2.172 58.515 56.287 0.092 0.000 0.934 539 K CB -0.509 32.047 32.500 0.094 0.000 0.717 539 K HN 0.115 nan 8.250 nan 0.000 0.450 540 S N -0.680 115.114 115.700 0.158 0.000 2.335 540 S HA -0.109 4.361 4.470 -0.000 0.000 0.216 540 S C 1.999 176.800 174.600 0.336 0.000 1.032 540 S CA 1.744 60.088 58.200 0.240 0.000 1.000 540 S CB -0.705 62.675 63.200 0.302 0.000 0.928 540 S HN 0.492 nan 8.310 nan 0.000 0.434 541 T N 1.916 116.606 114.554 0.227 0.000 2.699 541 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 541 T C 1.992 176.704 174.700 0.020 0.000 1.036 541 T CA 1.751 63.857 62.100 0.011 0.000 1.147 541 T CB -0.396 68.337 68.868 -0.226 0.000 0.862 541 T HN 0.240 nan 8.240 nan 0.000 0.446 542 Q N 1.528 121.345 119.800 0.030 0.000 2.020 542 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 542 Q C 2.250 178.320 176.000 0.117 0.000 0.982 542 Q CA 1.536 57.356 55.803 0.029 0.000 0.838 542 Q CB -0.638 28.115 28.738 0.025 0.000 0.899 542 Q HN 0.386 nan 8.270 nan 0.000 0.423 543 N N -0.139 118.654 118.700 0.155 0.000 2.137 543 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 543 N C 1.485 177.178 175.510 0.304 0.000 1.017 543 N CA 1.537 54.703 53.050 0.192 0.000 0.859 543 N CB -0.340 38.252 38.487 0.175 0.000 1.002 543 N HN 0.405 nan 8.380 nan 0.000 0.428 544 A N 1.304 124.367 122.820 0.405 0.000 1.877 544 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 544 A C 2.343 180.304 177.584 0.629 0.000 1.186 544 A CA 0.856 53.272 52.037 0.631 0.000 0.620 544 A CB -0.599 18.896 19.000 0.825 0.000 0.822 544 A HN 0.212 nan 8.150 nan 0.000 0.443 545 I N 0.265 121.111 120.570 0.461 0.000 2.286 545 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 545 I C 2.122 178.372 176.117 0.221 0.000 1.115 545 I CA 1.131 62.618 61.300 0.312 0.000 1.392 545 I CB -0.530 37.473 38.000 0.006 0.000 1.065 545 I HN 0.342 nan 8.210 nan 0.000 0.418 546 N N 1.276 120.081 118.700 0.175 0.000 2.058 546 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 546 N C 1.931 177.506 175.510 0.108 0.000 1.037 546 N CA 1.798 54.919 53.050 0.118 0.000 0.848 546 N CB -0.845 37.702 38.487 0.101 0.000 1.021 546 N HN 0.429 nan 8.380 nan 0.000 0.422 547 G N 1.835 110.718 108.800 0.138 0.000 2.453 547 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 547 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 547 G C 1.684 176.576 174.900 -0.013 0.000 1.201 547 G CA 0.513 45.627 45.100 0.024 0.000 0.784 547 G HN 0.250 nan 8.290 nan 0.000 0.545 548 I N 0.831 121.448 120.570 0.078 0.000 2.286 548 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 548 I C 2.957 179.117 176.117 0.072 0.000 1.115 548 I CA 1.438 62.775 61.300 0.062 0.000 1.392 548 I CB -0.489 37.613 38.000 0.169 0.000 1.065 548 I HN 0.121 nan 8.210 nan 0.000 0.418 549 T N 0.211 114.830 114.554 0.108 0.000 2.788 549 T HA -0.199 4.150 4.350 -0.000 0.000 0.268 549 T C 1.681 176.404 174.700 0.038 0.000 1.044 549 T CA 1.829 63.976 62.100 0.079 0.000 1.139 549 T CB -0.406 68.509 68.868 0.079 0.000 0.867 549 T HN 0.328 nan 8.240 nan 0.000 0.454 550 N N 0.768 119.483 118.700 0.025 0.000 2.331 550 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 550 N C 1.746 177.248 175.510 -0.014 0.000 1.019 550 N CA 0.902 53.954 53.050 0.003 0.000 0.881 550 N CB -0.039 38.445 38.487 -0.005 0.000 0.972 550 N HN 0.343 nan 8.380 nan 0.000 0.435 551 K N -0.075 120.308 120.400 -0.029 0.000 2.001 551 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 551 K C 1.605 178.194 176.600 -0.019 0.000 1.048 551 K CA 1.203 57.463 56.287 -0.044 0.000 0.932 551 K CB -0.174 32.280 32.500 -0.078 0.000 0.715 551 K HN -0.005 nan 8.250 nan 0.000 0.437 552 V N 2.511 122.423 119.914 -0.003 0.000 2.332 552 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 552 V C 1.888 177.984 176.094 0.004 0.000 1.055 552 V CA 1.946 64.249 62.300 0.006 0.000 1.038 552 V CB -0.698 31.138 31.823 0.022 0.000 0.651 552 V HN 0.413 nan 8.190 nan 0.000 0.450 553 N N 0.007 118.710 118.700 0.006 0.000 2.309 553 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 553 N C 2.058 177.568 175.510 -0.000 0.000 1.018 553 N CA 1.481 54.533 53.050 0.003 0.000 0.876 553 N CB -0.251 38.240 38.487 0.006 0.000 0.972 553 N HN 0.415 nan 8.380 nan 0.000 0.434 554 S N 0.140 115.838 115.700 -0.002 0.000 2.357 554 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 554 S C 2.238 176.840 174.600 0.004 0.000 1.031 554 S CA 0.528 58.727 58.200 -0.001 0.000 0.982 554 S CB -0.197 62.999 63.200 -0.007 0.000 0.853 554 S HN 0.056 nan 8.310 nan 0.000 0.458 555 V N 2.488 122.403 119.914 0.002 0.000 2.287 555 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 555 V C 2.070 178.167 176.094 0.004 0.000 1.053 555 V CA 1.660 63.965 62.300 0.009 0.000 1.027 555 V CB -0.716 31.110 31.823 0.005 0.000 0.646 555 V HN 0.455 nan 8.190 nan 0.000 0.447 556 I N -0.370 120.197 120.570 -0.004 0.000 2.252 556 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 556 I C 2.533 178.638 176.117 -0.020 0.000 1.102 556 I CA 1.580 62.871 61.300 -0.016 0.000 1.385 556 I CB -0.443 37.547 38.000 -0.016 0.000 1.064 556 I HN 0.361 nan 8.210 nan 0.000 0.414 557 E N 0.789 120.983 120.200 -0.010 0.000 2.110 557 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 557 E C 2.041 178.640 176.600 -0.002 0.000 0.988 557 E CA 0.843 57.239 56.400 -0.007 0.000 0.804 557 E CB 0.107 29.807 29.700 0.000 0.000 0.745 557 E HN 0.241 nan 8.360 nan 0.000 0.458 558 K N -0.094 120.312 120.400 0.010 0.000 2.211 558 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 558 K C 0.656 177.266 176.600 0.016 0.000 1.050 558 K CA 0.605 56.911 56.287 0.032 0.000 0.945 558 K CB 0.101 32.636 32.500 0.058 0.000 0.732 558 K HN 0.144 nan 8.250 nan 0.000 0.451 559 M N 2.833 122.414 119.600 -0.031 0.000 2.923 559 M HA 0.096 4.576 4.480 -0.000 0.000 0.311 559 M C -0.448 175.770 176.300 -0.136 0.000 1.376 559 M CA -0.579 54.647 55.300 -0.123 0.000 1.468 559 M CB -0.592 31.928 32.600 -0.134 0.000 1.151 559 M HN -0.044 nan 8.290 nan 0.000 0.517 560 N N 1.746 120.377 118.700 -0.115 0.000 2.267 560 N HA 0.162 4.901 4.740 -0.000 0.000 0.226 560 N C 0.283 175.701 175.510 -0.154 0.000 1.314 560 N CA 0.011 53.010 53.050 -0.086 0.000 0.887 560 N CB 0.972 39.452 38.487 -0.013 0.000 1.120 560 N HN 0.503 nan 8.380 nan 0.000 0.440 561 I N 0.801 121.266 120.570 -0.175 0.000 2.752 561 I HA -0.173 3.997 4.170 -0.000 0.000 0.289 561 I C 1.012 176.875 176.117 -0.423 0.000 1.197 561 I CA 0.324 61.397 61.300 -0.379 0.000 1.432 561 I CB 0.126 37.733 38.000 -0.656 0.000 1.359 561 I HN 0.364 nan 8.210 nan 0.000 0.571 562 Q N 7.254 126.821 119.800 -0.387 0.000 2.349 562 Q HA 0.333 4.673 4.340 -0.000 0.000 0.254 562 Q C -1.156 174.666 176.000 -0.297 0.000 0.980 562 Q CA 0.016 55.668 55.803 -0.251 0.000 0.924 562 Q CB 0.426 29.044 28.738 -0.200 0.000 1.209 562 Q HN 0.322 nan 8.270 nan 0.000 0.445 563 F N 0.744 120.654 119.950 -0.067 0.000 2.352 563 F HA 0.320 4.846 4.527 -0.000 0.000 0.304 563 F C 1.147 176.926 175.800 -0.035 0.000 1.215 563 F CA -0.609 57.364 58.000 -0.045 0.000 1.121 563 F CB 0.301 39.279 39.000 -0.038 0.000 1.329 563 F HN 0.278 nan 8.300 nan 0.000 0.528 564 T N 1.793 116.462 114.554 0.192 0.000 2.765 564 T HA 0.322 4.672 4.350 -0.000 0.000 0.275 564 T C -0.229 174.517 174.700 0.077 0.000 1.007 564 T CA 0.350 62.507 62.100 0.095 0.000 1.175 564 T CB -0.595 68.321 68.868 0.080 0.000 0.993 564 T HN 0.664 nan 8.240 nan 0.000 0.510 565 A N 3.825 126.675 122.820 0.051 0.000 2.385 565 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 565 A C -0.145 177.465 177.584 0.042 0.000 1.094 565 A CA -0.790 51.277 52.037 0.051 0.000 0.729 565 A CB 1.063 20.093 19.000 0.049 0.000 1.194 565 A HN 0.906 nan 8.150 nan 0.000 0.442 566 V N 0.035 119.974 119.914 0.042 0.000 3.158 566 V HA 1.022 5.142 4.120 -0.000 0.000 0.311 566 V C 0.523 176.640 176.094 0.038 0.000 1.181 566 V CA -0.277 62.043 62.300 0.033 0.000 1.054 566 V CB 1.192 33.026 31.823 0.018 0.000 1.085 566 V HN 1.355 nan 8.190 nan 0.000 0.446 567 G N 0.563 109.382 108.800 0.032 0.000 2.599 567 G HA2 0.594 4.554 3.960 -0.000 0.000 0.264 567 G HA3 0.594 4.554 3.960 -0.000 0.000 0.264 567 G C -0.681 174.215 174.900 -0.006 0.000 1.200 567 G CA -0.660 44.463 45.100 0.038 0.000 0.896 567 G HN 0.911 nan 8.290 nan 0.000 0.536 568 K N -0.297 120.085 120.400 -0.031 0.000 2.443 568 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 568 K C -0.602 175.767 176.600 -0.385 0.000 0.972 568 K CA -0.665 55.493 56.287 -0.215 0.000 0.833 568 K CB 2.709 35.045 32.500 -0.273 0.000 1.317 568 K HN 0.512 nan 8.250 nan 0.000 0.441 569 E N 0.943 120.824 120.200 -0.531 0.000 2.222 569 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 569 E C -1.087 175.001 176.600 -0.853 0.000 0.963 569 E CA -0.707 55.420 56.400 -0.455 0.000 0.837 569 E CB 1.201 30.781 29.700 -0.199 0.000 1.183 569 E HN 0.237 nan 8.360 nan 0.000 0.403 570 F N 0.940 120.895 119.950 0.009 0.000 2.591 570 F HA 0.181 4.708 4.527 -0.000 0.000 0.309 570 F C 0.247 176.051 175.800 0.006 0.000 1.098 570 F CA -1.247 56.758 58.000 0.007 0.000 0.937 570 F CB 1.216 40.220 39.000 0.007 0.000 1.250 570 F HN 0.385 nan 8.300 nan 0.000 0.447 571 N N 1.229 120.030 118.700 0.169 0.000 2.347 571 N HA 0.159 4.899 4.740 -0.000 0.000 0.253 571 N C 0.660 176.230 175.510 0.100 0.000 1.274 571 N CA -0.595 52.514 53.050 0.098 0.000 0.941 571 N CB 0.495 39.020 38.487 0.063 0.000 1.200 571 N HN 0.721 nan 8.380 nan 0.000 0.514 572 K N -0.415 120.022 120.400 0.063 0.000 2.360 572 K HA -0.095 4.224 4.320 -0.000 0.000 0.201 572 K C 0.645 177.268 176.600 0.037 0.000 1.046 572 K CA 1.285 57.600 56.287 0.046 0.000 0.940 572 K CB -0.429 32.090 32.500 0.032 0.000 0.748 572 K HN 0.526 nan 8.250 nan 0.000 0.465 573 L N 1.173 122.421 121.223 0.042 0.000 2.818 573 L HA 0.179 4.519 4.340 -0.000 0.000 0.243 573 L C 0.202 177.092 176.870 0.034 0.000 1.185 573 L CA 0.028 54.886 54.840 0.030 0.000 0.988 573 L CB 0.230 42.305 42.059 0.027 0.000 1.292 573 L HN 0.185 nan 8.230 nan 0.000 0.519 574 E N -0.524 119.708 120.200 0.052 0.000 3.157 574 E HA 0.021 4.371 4.350 -0.000 0.000 0.203 574 E C 0.878 177.445 176.600 -0.056 0.000 0.982 574 E CA -0.166 56.260 56.400 0.044 0.000 1.217 574 E CB 0.812 30.617 29.700 0.176 0.000 1.123 574 E HN 0.013 nan 8.360 nan 0.000 0.457 575 K N 1.401 121.769 120.400 -0.054 0.000 2.097 575 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 575 K C 1.783 178.292 176.600 -0.152 0.000 1.049 575 K CA 1.426 57.655 56.287 -0.097 0.000 0.933 575 K CB 0.152 32.621 32.500 -0.051 0.000 0.717 575 K HN 0.059 nan 8.250 nan 0.000 0.442 576 R N -0.539 119.890 120.500 -0.118 0.000 2.066 576 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 576 R C 2.473 178.662 176.300 -0.184 0.000 1.131 576 R CA 1.806 57.834 56.100 -0.120 0.000 0.955 576 R CB -0.344 29.911 30.300 -0.075 0.000 0.851 576 R HN 0.275 nan 8.270 nan 0.000 0.432 577 M N 0.836 120.307 119.600 -0.215 0.000 2.117 577 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 577 M C 2.236 178.126 176.300 -0.683 0.000 1.065 577 M CA 1.717 56.843 55.300 -0.290 0.000 1.114 577 M CB -0.038 32.480 32.600 -0.137 0.000 1.361 577 M HN 0.140 nan 8.290 nan 0.000 0.408 578 E N 0.078 119.662 120.200 -1.026 0.000 2.077 578 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 578 E C 1.493 177.778 176.600 -0.525 0.000 0.989 578 E CA 1.515 57.129 56.400 -1.310 0.000 0.800 578 E CB -0.023 29.208 29.700 -0.781 0.000 0.746 578 E HN 0.543 nan 8.360 nan 0.000 0.452 579 N N 0.862 119.369 118.700 -0.322 0.000 2.244 579 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 579 N C 1.924 177.342 175.510 -0.153 0.000 1.016 579 N CA 0.574 53.515 53.050 -0.181 0.000 0.866 579 N CB -0.276 38.134 38.487 -0.129 0.000 0.980 579 N HN 0.270 nan 8.380 nan 0.000 0.430 580 L N 0.864 121.984 121.223 -0.172 0.000 2.017 580 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 580 L C 2.002 178.815 176.870 -0.095 0.000 1.073 580 L CA 1.345 56.114 54.840 -0.118 0.000 0.745 580 L CB -0.310 41.688 42.059 -0.101 0.000 0.894 580 L HN 0.132 nan 8.230 nan 0.000 0.432 581 N N 0.360 118.997 118.700 -0.106 0.000 2.104 581 N HA -0.279 4.461 4.740 -0.000 0.000 0.190 581 N C 1.611 177.123 175.510 0.003 0.000 1.024 581 N CA 1.919 54.970 53.050 0.001 0.000 0.853 581 N CB -0.148 38.401 38.487 0.104 0.000 1.008 581 N HN 0.266 nan 8.380 nan 0.000 0.424 582 N N 0.440 119.117 118.700 -0.038 0.000 2.120 582 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 582 N C 1.516 177.005 175.510 -0.035 0.000 1.024 582 N CA 1.193 54.232 53.050 -0.018 0.000 0.852 582 N CB -0.136 38.328 38.487 -0.037 0.000 1.003 582 N HN 0.271 nan 8.380 nan 0.000 0.424 583 K N -0.241 120.119 120.400 -0.068 0.000 2.097 583 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 583 K C 1.660 178.177 176.600 -0.137 0.000 1.049 583 K CA 1.004 57.237 56.287 -0.091 0.000 0.933 583 K CB -0.047 32.394 32.500 -0.098 0.000 0.717 583 K HN 0.018 nan 8.250 nan 0.000 0.442 584 V N 2.065 121.894 119.914 -0.142 0.000 2.237 584 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 584 V C 1.776 177.757 176.094 -0.188 0.000 1.046 584 V CA 2.170 64.318 62.300 -0.254 0.000 1.007 584 V CB -0.488 31.264 31.823 -0.119 0.000 0.638 584 V HN 0.405 nan 8.190 nan 0.000 0.445 585 D N 0.068 120.477 120.400 0.014 0.000 2.123 585 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 585 D C 1.887 178.249 176.300 0.103 0.000 0.992 585 D CA 1.526 55.603 54.000 0.127 0.000 0.833 585 D CB -0.380 40.493 40.800 0.122 0.000 0.954 585 D HN 0.430 nan 8.370 nan 0.000 0.455 586 D N -0.021 120.396 120.400 0.030 0.000 2.183 586 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 586 D C 2.166 178.471 176.300 0.009 0.000 0.969 586 D CA 1.034 55.051 54.000 0.029 0.000 0.842 586 D CB -0.518 40.283 40.800 0.002 0.000 0.957 586 D HN 0.253 nan 8.370 nan 0.000 0.484 587 G N -0.021 108.730 108.800 -0.082 0.000 2.421 587 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 587 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 587 G C 1.588 176.469 174.900 -0.032 0.000 1.171 587 G CA 0.138 45.155 45.100 -0.139 0.000 0.775 587 G HN 0.257 nan 8.290 nan 0.000 0.543 588 F N -0.223 119.762 119.950 0.058 0.000 2.134 588 F HA -0.017 4.510 4.527 0.000 0.000 0.299 588 F C 2.491 178.407 175.800 0.193 0.000 1.097 588 F CA 0.236 58.306 58.000 0.118 0.000 1.264 588 F CB -0.122 38.999 39.000 0.202 0.000 1.001 588 F HN 0.115 nan 8.300 nan 0.000 0.479 589 L N 0.603 122.038 121.223 0.352 0.000 2.012 589 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 589 L C 1.823 178.825 176.870 0.221 0.000 1.073 589 L CA 1.893 56.900 54.840 0.279 0.000 0.748 589 L CB -0.957 41.212 42.059 0.183 0.000 0.891 589 L HN -0.030 nan 8.230 nan 0.000 0.431 590 D N -0.292 120.192 120.400 0.139 0.000 2.104 590 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 590 D C 2.334 178.696 176.300 0.103 0.000 0.994 590 D CA 2.011 56.066 54.000 0.093 0.000 0.830 590 D CB -0.202 40.609 40.800 0.019 0.000 0.959 590 D HN 0.431 nan 8.370 nan 0.000 0.452 591 I N -0.486 120.112 120.570 0.046 0.000 2.179 591 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 591 I C 2.325 178.438 176.117 -0.008 0.000 1.088 591 I CA 1.104 62.374 61.300 -0.051 0.000 1.357 591 I CB -0.290 37.599 38.000 -0.185 0.000 1.051 591 I HN 0.099 nan 8.210 nan 0.000 0.409 592 W N 0.630 122.020 121.300 0.150 0.000 2.402 592 W HA -0.164 4.496 4.660 -0.000 0.000 0.286 592 W C 2.727 179.308 176.519 0.103 0.000 1.221 592 W CA 1.078 58.490 57.345 0.112 0.000 1.257 592 W CB -0.545 28.962 29.460 0.079 0.000 1.120 592 W HN 0.003 nan 8.180 nan 0.000 0.551 593 T N -0.688 114.059 114.554 0.321 0.000 2.777 593 T HA -0.280 4.070 4.350 -0.000 0.000 0.266 593 T C 1.306 176.122 174.700 0.193 0.000 1.040 593 T CA 1.515 63.746 62.100 0.218 0.000 1.141 593 T CB -0.714 68.256 68.868 0.171 0.000 0.868 593 T HN 0.197 nan 8.240 nan 0.000 0.444 594 Y N 2.815 123.156 120.300 0.068 0.000 2.089 594 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 594 Y C 2.262 178.181 175.900 0.032 0.000 1.139 594 Y CA 1.515 59.633 58.100 0.030 0.000 1.123 594 Y CB -0.542 37.915 38.460 -0.005 0.000 0.980 594 Y HN 0.075 nan 8.280 nan 0.000 0.493 595 N N 0.631 119.422 118.700 0.151 0.000 2.036 595 N HA -0.246 4.494 4.740 -0.000 0.000 0.195 595 N C 2.018 177.551 175.510 0.038 0.000 1.037 595 N CA 1.927 55.008 53.050 0.051 0.000 0.855 595 N CB -1.099 37.436 38.487 0.080 0.000 1.033 595 N HN 0.557 nan 8.380 nan 0.000 0.423 596 A N 1.311 124.214 122.820 0.137 0.000 1.883 596 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 596 A C 2.061 179.655 177.584 0.016 0.000 1.186 596 A CA 1.724 53.821 52.037 0.099 0.000 0.624 596 A CB -0.599 18.477 19.000 0.128 0.000 0.822 596 A HN 0.437 nan 8.150 nan 0.000 0.444 597 E N -0.568 119.625 120.200 -0.012 0.000 2.106 597 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 597 E C 1.857 178.394 176.600 -0.104 0.000 0.984 597 E CA 0.694 57.066 56.400 -0.046 0.000 0.806 597 E CB -0.190 29.488 29.700 -0.036 0.000 0.750 597 E HN 0.396 nan 8.360 nan 0.000 0.458 598 L N 0.760 121.862 121.223 -0.201 0.000 2.072 598 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 598 L C 2.419 179.211 176.870 -0.131 0.000 1.079 598 L CA 1.046 55.743 54.840 -0.239 0.000 0.752 598 L CB -0.805 40.979 42.059 -0.457 0.000 0.906 598 L HN 0.216 nan 8.230 nan 0.000 0.436 599 L N -0.653 120.515 121.223 -0.091 0.000 2.012 599 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 599 L C 2.450 179.300 176.870 -0.034 0.000 1.073 599 L CA 1.616 56.430 54.840 -0.043 0.000 0.748 599 L CB -0.590 41.467 42.059 -0.004 0.000 0.891 599 L HN -0.022 nan 8.230 nan 0.000 0.431 600 V N -0.470 119.427 119.914 -0.029 0.000 2.358 600 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 600 V C 2.561 178.638 176.094 -0.028 0.000 1.047 600 V CA 1.900 64.187 62.300 -0.022 0.000 1.035 600 V CB -0.512 31.303 31.823 -0.013 0.000 0.658 600 V HN 0.429 nan 8.190 nan 0.000 0.452 601 L N -0.975 120.225 121.223 -0.039 0.000 2.046 601 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 601 L C 2.405 179.255 176.870 -0.034 0.000 1.077 601 L CA 1.250 56.068 54.840 -0.037 0.000 0.747 601 L CB -0.524 41.506 42.059 -0.049 0.000 0.896 601 L HN 0.305 nan 8.230 nan 0.000 0.432 602 L N -0.697 120.501 121.223 -0.041 0.000 2.109 602 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 602 L C 2.567 179.420 176.870 -0.027 0.000 1.086 602 L CA 1.510 56.330 54.840 -0.034 0.000 0.760 602 L CB -0.784 41.251 42.059 -0.040 0.000 0.910 602 L HN 0.163 nan 8.230 nan 0.000 0.437 603 E N -0.566 119.616 120.200 -0.030 0.000 2.216 603 E HA -0.092 4.257 4.350 -0.000 0.000 0.192 603 E C 1.880 178.462 176.600 -0.029 0.000 0.988 603 E CA 0.360 56.740 56.400 -0.033 0.000 0.834 603 E CB -0.230 29.450 29.700 -0.034 0.000 0.772 603 E HN 0.437 nan 8.360 nan 0.000 0.479 604 N N 1.100 119.787 118.700 -0.022 0.000 2.142 604 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 604 N C 1.791 177.296 175.510 -0.008 0.000 1.023 604 N CA 1.038 54.079 53.050 -0.015 0.000 0.852 604 N CB -0.213 38.267 38.487 -0.012 0.000 0.998 604 N HN 0.172 nan 8.380 nan 0.000 0.424 605 E N 1.093 121.289 120.200 -0.007 0.000 2.077 605 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 605 E C 1.803 178.412 176.600 0.016 0.000 0.989 605 E CA 1.096 57.498 56.400 0.003 0.000 0.800 605 E CB 0.093 29.793 29.700 -0.001 0.000 0.746 605 E HN 0.108 nan 8.360 nan 0.000 0.452 606 R N -0.267 120.236 120.500 0.005 0.000 2.096 606 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 606 R C 2.393 178.700 176.300 0.011 0.000 1.127 606 R CA 1.680 57.787 56.100 0.011 0.000 0.968 606 R CB -1.032 29.254 30.300 -0.023 0.000 0.861 606 R HN 0.277 nan 8.270 nan 0.000 0.440 607 T N 2.079 116.619 114.554 -0.023 0.000 2.708 607 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 607 T C 2.050 176.725 174.700 -0.042 0.000 1.037 607 T CA 0.942 63.007 62.100 -0.057 0.000 1.146 607 T CB -0.148 68.682 68.868 -0.063 0.000 0.865 607 T HN 0.127 nan 8.240 nan 0.000 0.435 608 L N 0.944 122.181 121.223 0.024 0.000 2.046 608 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 608 L C 2.442 179.357 176.870 0.075 0.000 1.077 608 L CA 1.215 56.097 54.840 0.069 0.000 0.747 608 L CB -0.606 41.479 42.059 0.044 0.000 0.896 608 L HN 0.199 nan 8.230 nan 0.000 0.432 609 D N -0.409 120.050 120.400 0.097 0.000 2.219 609 D HA -0.184 4.456 4.640 -0.000 0.000 0.205 609 D C 1.908 178.280 176.300 0.120 0.000 0.970 609 D CA 0.946 55.056 54.000 0.184 0.000 0.851 609 D CB -0.091 40.860 40.800 0.251 0.000 0.943 609 D HN 0.187 nan 8.370 nan 0.000 0.488 610 F N 2.183 122.055 119.950 -0.129 0.000 2.069 610 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 610 F C 2.365 177.998 175.800 -0.277 0.000 1.113 610 F CA 1.578 59.428 58.000 -0.250 0.000 1.214 610 F CB -0.456 38.356 39.000 -0.313 0.000 0.978 610 F HN 0.031 nan 8.300 nan 0.000 0.474 611 H N -0.599 118.326 119.070 -0.242 0.000 2.321 611 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 611 H C 2.033 177.137 175.328 -0.372 0.000 1.087 611 H CA 1.678 57.536 56.048 -0.317 0.000 1.319 611 H CB -0.899 28.782 29.762 -0.136 0.000 1.379 611 H HN 0.278 nan 8.280 nan 0.000 0.501 612 D N 0.263 120.602 120.400 -0.102 0.000 2.158 612 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 612 D C 2.405 178.532 176.300 -0.288 0.000 0.995 612 D CA 1.458 55.391 54.000 -0.111 0.000 0.846 612 D CB -0.111 40.738 40.800 0.081 0.000 0.941 612 D HN 0.212 nan 8.370 nan 0.000 0.456 613 S N -0.740 114.597 115.700 -0.605 0.000 2.387 613 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 613 S C 1.735 175.944 174.600 -0.651 0.000 1.026 613 S CA 0.905 58.493 58.200 -1.020 0.000 0.972 613 S CB -0.218 62.141 63.200 -1.402 0.000 0.814 613 S HN 0.233 nan 8.310 nan 0.000 0.477 614 N N 1.148 119.422 118.700 -0.710 0.000 2.188 614 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 614 N C 1.761 176.856 175.510 -0.690 0.000 1.018 614 N CA 1.254 53.846 53.050 -0.765 0.000 0.858 614 N CB -0.599 37.222 38.487 -1.111 0.000 0.989 614 N HN 0.295 nan 8.380 nan 0.000 0.426 615 V N 1.472 121.015 119.914 -0.618 0.000 2.379 615 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 615 V C 2.439 178.434 176.094 -0.165 0.000 1.044 615 V CA 1.390 63.453 62.300 -0.394 0.000 1.036 615 V CB -0.417 31.214 31.823 -0.321 0.000 0.664 615 V HN 0.205 nan 8.190 nan 0.000 0.453 616 K N 1.411 121.730 120.400 -0.135 0.000 1.991 616 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 616 K C 1.873 178.540 176.600 0.110 0.000 1.049 616 K CA 2.023 58.354 56.287 0.074 0.000 0.932 616 K CB -0.634 31.920 32.500 0.091 0.000 0.717 616 K HN 0.418 nan 8.250 nan 0.000 0.441 617 N N 0.543 119.220 118.700 -0.038 0.000 2.205 617 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 617 N C 1.621 177.137 175.510 0.009 0.000 1.015 617 N CA 1.263 54.301 53.050 -0.019 0.000 0.862 617 N CB -0.331 38.098 38.487 -0.095 0.000 0.986 617 N HN 0.213 nan 8.380 nan 0.000 0.429 618 L N 0.114 121.324 121.223 -0.023 0.000 2.072 618 L HA -0.089 4.250 4.340 -0.000 0.000 0.205 618 L C 2.197 179.137 176.870 0.118 0.000 1.079 618 L CA 1.386 56.235 54.840 0.015 0.000 0.752 618 L CB -0.988 41.038 42.059 -0.056 0.000 0.906 618 L HN 0.076 nan 8.230 nan 0.000 0.436 619 Y N 0.795 121.138 120.300 0.071 0.000 2.070 619 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 619 Y C 2.437 178.450 175.900 0.189 0.000 1.148 619 Y CA 2.231 60.452 58.100 0.203 0.000 1.125 619 Y CB -0.276 38.364 38.460 0.300 0.000 0.975 619 Y HN 0.273 nan 8.280 nan 0.000 0.492 620 E N 0.592 120.883 120.200 0.152 0.000 2.267 620 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 620 E C 2.064 178.639 176.600 -0.042 0.000 0.998 620 E CA 1.246 57.659 56.400 0.022 0.000 0.830 620 E CB -0.312 29.454 29.700 0.111 0.000 0.751 620 E HN 0.563 nan 8.360 nan 0.000 0.491 621 K N 0.822 121.212 120.400 -0.017 0.000 2.103 621 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 621 K C 2.018 178.569 176.600 -0.081 0.000 1.052 621 K CA 0.793 57.066 56.287 -0.023 0.000 0.945 621 K CB 0.244 32.753 32.500 0.015 0.000 0.722 621 K HN -0.069 nan 8.250 nan 0.000 0.443 622 V N 1.856 121.683 119.914 -0.145 0.000 2.302 622 V HA -0.189 3.930 4.120 -0.000 0.000 0.243 622 V C 2.434 178.226 176.094 -0.503 0.000 1.036 622 V CA 1.765 63.881 62.300 -0.307 0.000 1.020 622 V CB -0.489 31.121 31.823 -0.355 0.000 0.657 622 V HN 0.393 nan 8.190 nan 0.000 0.453 623 K N 1.024 121.101 120.400 -0.538 0.000 2.127 623 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 623 K C 2.219 178.703 176.600 -0.193 0.000 1.047 623 K CA 2.159 58.228 56.287 -0.363 0.000 0.927 623 K CB -0.246 32.149 32.500 -0.176 0.000 0.716 623 K HN 0.628 nan 8.250 nan 0.000 0.450 624 S N -0.302 115.315 115.700 -0.138 0.000 2.489 624 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 624 S C 1.758 176.333 174.600 -0.042 0.000 0.995 624 S CA 0.410 58.572 58.200 -0.063 0.000 0.934 624 S CB 0.105 63.284 63.200 -0.035 0.000 0.771 624 S HN 0.394 nan 8.310 nan 0.000 0.522 625 Q N 0.693 120.452 119.800 -0.067 0.000 2.107 625 Q HA 0.228 4.568 4.340 -0.000 0.000 0.195 625 Q C 2.243 178.318 176.000 0.125 0.000 0.964 625 Q CA 0.930 56.755 55.803 0.036 0.000 0.833 625 Q CB -0.284 28.479 28.738 0.042 0.000 0.910 625 Q HN 0.507 nan 8.270 nan 0.000 0.465 626 L N 0.687 121.867 121.223 -0.072 0.000 2.017 626 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 626 L C 1.296 178.187 176.870 0.035 0.000 1.073 626 L CA 1.267 56.072 54.840 -0.058 0.000 0.745 626 L CB -0.555 41.216 42.059 -0.481 0.000 0.894 626 L HN 0.250 nan 8.230 nan 0.000 0.432 627 K N -1.156 119.224 120.400 -0.033 0.000 6.395 627 K HA -0.315 4.005 4.320 -0.000 0.000 0.314 627 K C 1.139 177.751 176.600 0.020 0.000 0.630 627 K CA 2.081 58.375 56.287 0.012 0.000 1.058 627 K CB -1.125 31.406 32.500 0.053 0.000 0.792 627 K HN 0.235 nan 8.250 nan 0.000 0.909 628 N N 1.150 119.893 118.700 0.071 0.000 2.299 628 N HA 0.047 4.787 4.740 -0.000 0.000 0.187 628 N C 0.463 176.058 175.510 0.141 0.000 1.099 628 N CA 0.207 53.326 53.050 0.114 0.000 0.867 628 N CB 0.014 38.586 38.487 0.142 0.000 0.974 628 N HN 0.284 nan 8.380 nan 0.000 0.477 629 N N 1.083 119.842 118.700 0.098 0.000 2.515 629 N HA 0.097 4.837 4.740 -0.000 0.000 0.191 629 N C 0.242 175.566 175.510 -0.311 0.000 1.182 629 N CA 0.173 53.296 53.050 0.121 0.000 0.879 629 N CB 0.689 39.395 38.487 0.365 0.000 0.984 629 N HN 0.199 nan 8.380 nan 0.000 0.453 630 A N 0.161 122.589 122.820 -0.654 0.000 2.456 630 A HA 0.498 4.818 4.320 -0.000 0.000 0.294 630 A C -1.323 175.764 177.584 -0.829 0.000 1.057 630 A CA -0.904 50.467 52.037 -1.110 0.000 0.623 630 A CB 1.007 19.509 19.000 -0.829 0.000 1.338 630 A HN 0.153 nan 8.150 nan 0.000 0.464 631 K N 0.121 120.171 120.400 -0.584 0.000 2.395 631 K HA 0.772 5.092 4.320 -0.000 0.000 0.245 631 K C -1.025 175.491 176.600 -0.140 0.000 1.017 631 K CA -0.706 55.461 56.287 -0.199 0.000 0.852 631 K CB 1.969 34.460 32.500 -0.016 0.000 1.311 631 K HN 0.543 nan 8.250 nan 0.000 0.452 632 E N 1.284 121.398 120.200 -0.144 0.000 2.115 632 E HA 0.170 4.520 4.350 -0.000 0.000 0.282 632 E C -0.338 176.160 176.600 -0.171 0.000 0.987 632 E CA -0.389 55.839 56.400 -0.288 0.000 0.797 632 E CB 0.876 30.428 29.700 -0.247 0.000 1.086 632 E HN 0.431 nan 8.360 nan 0.000 0.397 633 I N 1.099 121.568 120.570 -0.168 0.000 5.802 633 I HA 0.132 4.302 4.170 -0.000 0.000 0.233 633 I C 1.964 178.045 176.117 -0.060 0.000 0.873 633 I CA -0.100 61.154 61.300 -0.077 0.000 1.955 633 I CB -0.655 37.324 38.000 -0.036 0.000 1.439 633 I HN 0.566 nan 8.210 nan 0.000 0.475 634 G N 1.113 109.895 108.800 -0.030 0.000 3.262 634 G HA2 0.003 3.963 3.960 -0.000 0.000 0.222 634 G HA3 0.003 3.963 3.960 -0.000 0.000 0.222 634 G C -0.196 174.714 174.900 0.016 0.000 1.269 634 G CA -0.007 45.093 45.100 0.000 0.000 1.032 634 G HN 0.602 nan 8.290 nan 0.000 0.502 635 N N -1.320 117.369 118.700 -0.018 0.000 2.497 635 N HA -0.181 4.559 4.740 -0.000 0.000 0.289 635 N C 1.200 176.765 175.510 0.092 0.000 1.565 635 N CA 0.394 53.465 53.050 0.035 0.000 0.887 635 N CB -0.585 37.983 38.487 0.134 0.000 0.952 635 N HN 0.770 nan 8.380 nan 0.000 0.465 636 G N -0.067 108.778 108.800 0.076 0.000 2.258 636 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 636 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 636 G C 0.249 175.350 174.900 0.335 0.000 1.006 636 G CA 0.296 45.539 45.100 0.238 0.000 0.620 636 G HN 0.756 nan 8.290 nan 0.000 0.511 637 C N 0.504 119.857 119.300 0.088 0.000 2.397 637 C HA 0.855 5.315 4.460 -0.000 0.000 0.343 637 C C -0.433 174.413 174.990 -0.239 0.000 1.188 637 C CA -0.646 58.427 59.018 0.091 0.000 1.992 637 C CB 0.509 28.303 27.740 0.090 0.000 2.358 637 C HN 0.304 nan 8.230 nan 0.000 0.518 638 F N 0.972 120.944 119.950 0.037 0.000 2.539 638 F HA 0.338 4.865 4.527 -0.000 0.000 0.328 638 F C 0.317 176.019 175.800 -0.164 0.000 1.148 638 F CA -0.431 57.485 58.000 -0.139 0.000 0.940 638 F CB 0.892 39.703 39.000 -0.316 0.000 1.194 638 F HN 0.531 nan 8.300 nan 0.000 0.438 639 E N 3.535 123.723 120.200 -0.019 0.000 2.105 639 E HA 0.237 4.587 4.350 -0.000 0.000 0.285 639 E C -0.712 175.828 176.600 -0.100 0.000 1.055 639 E CA -0.527 55.891 56.400 0.029 0.000 0.843 639 E CB 0.786 30.518 29.700 0.055 0.000 1.067 639 E HN 0.323 nan 8.360 nan 0.000 0.398 640 F N 1.617 121.499 119.950 -0.115 0.000 2.545 640 F HA -0.038 4.489 4.527 -0.000 0.000 0.348 640 F C 1.232 176.985 175.800 -0.080 0.000 1.163 640 F CA 0.548 58.407 58.000 -0.235 0.000 1.331 640 F CB 0.299 39.121 39.000 -0.297 0.000 1.138 640 F HN 0.604 nan 8.300 nan 0.000 0.602 641 Y N -0.458 119.843 120.300 0.001 0.000 2.503 641 Y HA -0.087 4.463 4.550 -0.000 0.000 0.277 641 Y C 1.800 177.748 175.900 0.081 0.000 1.102 641 Y CA 0.347 58.469 58.100 0.038 0.000 1.261 641 Y CB 0.113 38.602 38.460 0.048 0.000 1.096 641 Y HN 0.696 nan 8.280 nan 0.000 0.546 642 H N -2.099 117.167 119.070 0.327 0.000 2.648 642 H HA 0.264 4.820 4.556 -0.000 0.000 0.265 642 H C -0.305 175.099 175.328 0.127 0.000 0.961 642 H CA -0.407 55.756 56.048 0.191 0.000 1.185 642 H CB 0.168 30.021 29.762 0.152 0.000 1.449 642 H HN -0.307 nan 8.280 nan 0.000 0.523 643 K N -0.130 120.349 120.400 0.131 0.000 7.330 643 K HA -0.147 4.173 4.320 -0.000 0.000 0.618 643 K C -0.328 176.368 176.600 0.160 0.000 2.584 643 K CA 0.861 57.192 56.287 0.073 0.000 1.988 643 K CB -1.954 30.596 32.500 0.082 0.000 2.207 643 K HN 0.805 nan 8.250 nan 0.000 0.233 644 c N 0.921 119.464 118.600 -0.095 0.000 3.170 644 c HA 0.571 5.141 4.570 -0.000 0.000 0.319 644 c C -0.063 173.953 174.090 -0.123 0.000 1.260 644 c CA -0.936 55.360 56.329 -0.055 0.000 1.374 644 c CB 1.584 44.125 42.510 0.052 0.000 1.739 644 c HN 0.785 nan 8.230 nan 0.000 0.479 645 D N 1.772 122.132 120.400 -0.067 0.000 2.278 645 D HA 0.004 4.644 4.640 -0.000 0.000 0.240 645 D C 0.948 177.210 176.300 -0.064 0.000 1.347 645 D CA 0.106 54.074 54.000 -0.053 0.000 0.945 645 D CB 0.531 41.310 40.800 -0.035 0.000 1.175 645 D HN 0.780 nan 8.370 nan 0.000 0.519 646 N N -0.412 118.266 118.700 -0.035 0.000 2.250 646 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 646 N C 1.511 176.980 175.510 -0.070 0.000 1.017 646 N CA 0.169 53.194 53.050 -0.042 0.000 0.866 646 N CB 0.197 38.681 38.487 -0.005 0.000 0.985 646 N HN 0.357 nan 8.380 nan 0.000 0.429 647 E N 1.220 121.394 120.200 -0.043 0.000 2.204 647 E HA -0.166 4.183 4.350 -0.000 0.000 0.195 647 E C 1.980 178.565 176.600 -0.024 0.000 0.990 647 E CA 0.475 56.856 56.400 -0.033 0.000 0.821 647 E CB -0.244 29.445 29.700 -0.018 0.000 0.750 647 E HN 0.343 nan 8.360 nan 0.000 0.477 648 c N 0.006 118.590 118.600 -0.027 0.000 2.505 648 c HA 0.026 4.596 4.570 -0.000 0.000 0.279 648 c C 2.516 176.591 174.090 -0.024 0.000 1.316 648 c CA 0.234 56.569 56.329 0.011 0.000 1.720 648 c CB -0.745 41.770 42.510 0.008 0.000 2.050 648 c HN 0.325 nan 8.230 nan 0.000 0.493 649 M N 1.152 120.681 119.600 -0.119 0.000 2.202 649 M HA -0.103 4.376 4.480 -0.000 0.000 0.262 649 M C 1.912 178.098 176.300 -0.191 0.000 1.063 649 M CA 1.672 56.864 55.300 -0.180 0.000 1.097 649 M CB -1.548 30.915 32.600 -0.228 0.000 1.382 649 M HN 0.548 nan 8.290 nan 0.000 0.413 650 E N 0.638 120.748 120.200 -0.149 0.000 2.150 650 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 650 E C 1.945 178.500 176.600 -0.076 0.000 0.985 650 E CA 1.702 58.021 56.400 -0.134 0.000 0.814 650 E CB -0.127 29.520 29.700 -0.089 0.000 0.752 650 E HN 0.529 nan 8.360 nan 0.000 0.466 651 S N -0.978 114.723 115.700 0.001 0.000 2.419 651 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 651 S C 2.030 176.675 174.600 0.075 0.000 1.016 651 S CA 1.153 59.408 58.200 0.092 0.000 0.974 651 S CB -0.487 62.857 63.200 0.240 0.000 0.786 651 S HN 0.124 nan 8.310 nan 0.000 0.492 652 V N 2.379 122.272 119.914 -0.036 0.000 2.379 652 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 652 V C 2.926 178.901 176.094 -0.198 0.000 1.044 652 V CA 1.810 64.023 62.300 -0.145 0.000 1.036 652 V CB -0.734 30.942 31.823 -0.246 0.000 0.664 652 V HN 0.468 nan 8.190 nan 0.000 0.453 653 R N 1.772 122.073 120.500 -0.332 0.000 2.073 653 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 653 R C 1.927 178.183 176.300 -0.073 0.000 1.134 653 R CA 1.821 57.683 56.100 -0.398 0.000 0.952 653 R CB -0.698 29.328 30.300 -0.456 0.000 0.850 653 R HN 0.775 nan 8.270 nan 0.000 0.433 654 N N 0.042 118.715 118.700 -0.045 0.000 2.575 654 N HA -0.001 4.739 4.740 -0.000 0.000 0.192 654 N C 0.835 176.363 175.510 0.029 0.000 1.200 654 N CA 0.918 53.974 53.050 0.010 0.000 0.897 654 N CB 0.233 38.724 38.487 0.007 0.000 0.990 654 N HN 0.354 nan 8.380 nan 0.000 0.449 655 G N -1.319 107.499 108.800 0.031 0.000 2.143 655 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.248 655 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.248 655 G C 0.634 175.561 174.900 0.046 0.000 0.991 655 G CA 1.009 46.135 45.100 0.042 0.000 0.689 655 G HN 0.708 nan 8.290 nan 0.000 0.522 656 T N -3.521 111.071 114.554 0.063 0.000 3.028 656 T HA 0.404 4.754 4.350 -0.000 0.000 0.181 656 T C 0.931 175.712 174.700 0.136 0.000 0.687 656 T CA 0.679 62.816 62.100 0.061 0.000 2.364 656 T CB 0.035 68.938 68.868 0.057 0.000 2.516 656 T HN 1.533 nan 8.240 nan 0.000 0.365 657 Y N 2.225 122.542 120.300 0.029 0.000 2.845 657 Y HA -0.120 4.430 4.550 -0.000 0.000 0.144 657 Y C -0.718 175.095 175.900 -0.146 0.000 1.742 657 Y CA 0.317 58.511 58.100 0.156 0.000 1.074 657 Y CB -1.298 37.285 38.460 0.205 0.000 1.682 657 Y HN 0.652 nan 8.280 nan 0.000 0.320 658 D N 5.212 125.058 120.400 -0.924 0.000 2.485 658 D HA 0.341 4.981 4.640 -0.000 0.000 0.256 658 D C -1.533 173.998 176.300 -1.282 0.000 1.141 658 D CA -0.085 53.412 54.000 -0.838 0.000 0.942 658 D CB -0.400 40.077 40.800 -0.539 0.000 1.003 658 D HN 0.316 nan 8.370 nan 0.000 0.507 659 Y N 0.692 120.839 120.300 -0.255 0.000 2.482 659 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 659 Y C -2.204 173.652 175.900 -0.072 0.000 1.091 659 Y CA -2.216 55.764 58.100 -0.200 0.000 1.027 659 Y CB 0.909 39.177 38.460 -0.320 0.000 1.306 659 Y HN 0.062 nan 8.280 nan 0.000 0.446 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.158 63.100 0.097 0.000 0.800 660 P CB 0.000 31.741 31.700 0.069 0.000 0.726