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_H 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 0.000 174.902 174.900 0.003 0.000 0.946 501 G CA 0.000 45.106 45.100 0.009 0.000 0.502 502 L N 0.348 121.581 121.223 0.017 0.000 2.191 502 L HA 0.250 4.590 4.340 0.000 0.000 0.212 502 L C 1.910 178.555 176.870 -0.374 0.000 1.103 502 L CA 1.713 56.456 54.840 -0.162 0.000 0.769 502 L CB -0.494 41.464 42.059 -0.169 0.000 0.908 502 L HN 0.565 nan 8.230 nan 0.000 0.438 503 F N -1.546 118.395 119.950 -0.015 0.000 2.678 503 F HA 0.379 4.906 4.527 0.000 0.000 0.305 503 F C 1.866 177.682 175.800 0.027 0.000 1.090 503 F CA 0.380 58.380 58.000 0.000 0.000 1.272 503 F CB -0.107 38.883 39.000 -0.016 0.000 1.060 503 F HN 0.073 nan 8.300 nan 0.000 0.576 504 G N 0.370 109.239 108.800 0.115 0.000 2.212 504 G HA2 -0.370 3.590 3.960 0.000 0.000 0.266 504 G HA3 -0.370 3.590 3.960 0.000 0.000 0.266 504 G C 1.282 176.188 174.900 0.010 0.000 0.978 504 G CA 0.589 45.752 45.100 0.104 0.000 0.632 504 G HN 0.562 nan 8.290 nan 0.000 0.537 505 A N 0.322 123.058 122.820 -0.140 0.000 1.865 505 A HA 0.598 4.918 4.320 0.000 0.000 0.216 505 A C 1.313 178.560 177.584 -0.561 0.000 1.315 505 A CA 0.924 52.552 52.037 -0.682 0.000 0.605 505 A CB -0.277 18.429 19.000 -0.490 0.000 0.984 505 A HN 0.836 nan 8.150 nan 0.000 0.470 506 I N 0.223 120.590 120.570 -0.338 0.000 2.742 506 I HA 0.135 4.306 4.170 0.000 0.000 0.287 506 I C 1.288 177.282 176.117 -0.205 0.000 1.186 506 I CA 0.811 61.952 61.300 -0.267 0.000 1.417 506 I CB 0.231 38.124 38.000 -0.179 0.000 1.377 506 I HN 0.693 nan 8.210 nan 0.000 0.556 507 A N 4.284 126.980 122.820 -0.206 0.000 2.847 507 A HA -0.169 4.151 4.320 0.000 0.000 0.263 507 A C 0.923 178.428 177.584 -0.131 0.000 1.391 507 A CA 1.098 53.050 52.037 -0.142 0.000 0.866 507 A CB -2.112 16.830 19.000 -0.097 0.000 1.057 507 A HN 1.012 nan 8.150 nan 0.000 0.673 508 G N -1.127 107.553 108.800 -0.200 0.000 3.267 508 G HA2 0.503 4.463 3.960 0.000 0.000 0.200 508 G HA3 0.503 4.463 3.960 0.000 0.000 0.200 508 G C 0.652 175.474 174.900 -0.131 0.000 1.603 508 G CA 0.204 45.218 45.100 -0.143 0.000 0.753 508 G HN 1.149 nan 8.290 nan 0.000 0.755 509 F N 0.164 120.038 119.950 -0.126 0.000 2.771 509 F HA 0.464 4.992 4.527 0.000 0.000 0.299 509 F C 0.584 176.281 175.800 -0.172 0.000 1.177 509 F CA -0.112 57.800 58.000 -0.147 0.000 1.450 509 F CB -0.167 38.721 39.000 -0.187 0.000 1.114 509 F HN -0.123 nan 8.300 nan 0.000 0.587 510 I N 1.297 121.531 120.570 -0.560 0.000 2.697 510 I HA 0.142 4.312 4.170 0.000 0.000 0.279 510 I C 0.758 176.698 176.117 -0.294 0.000 1.171 510 I CA -0.369 60.667 61.300 -0.440 0.000 1.135 510 I CB 0.628 38.236 38.000 -0.653 0.000 1.445 510 I HN 0.102 nan 8.210 nan 0.000 0.541 511 E N 3.032 123.137 120.200 -0.158 0.000 2.149 511 E HA -0.226 4.124 4.350 0.000 0.000 0.215 511 E C 1.180 177.711 176.600 -0.115 0.000 1.055 511 E CA 1.765 58.102 56.400 -0.104 0.000 0.870 511 E CB 0.086 29.762 29.700 -0.041 0.000 0.764 511 E HN 0.765 nan 8.360 nan 0.000 0.463 512 G N -1.320 107.409 108.800 -0.119 0.000 3.022 512 G HA2 0.570 4.530 3.960 0.000 0.000 0.284 512 G HA3 0.570 4.530 3.960 0.000 0.000 0.284 512 G C -0.755 174.020 174.900 -0.210 0.000 1.375 512 G CA -0.307 44.722 45.100 -0.119 0.000 0.902 512 G HN 0.280 nan 8.290 nan 0.000 0.538 513 G N -1.790 106.915 108.800 -0.158 0.000 2.509 513 G HA2 0.525 4.485 3.960 0.000 0.000 0.328 513 G HA3 0.525 4.485 3.960 0.000 0.000 0.328 513 G C -1.285 173.599 174.900 -0.027 0.000 1.194 513 G CA -0.632 44.333 45.100 -0.225 0.000 0.967 513 G HN 0.370 nan 8.290 nan 0.000 0.488 514 W N 1.406 122.690 121.300 -0.026 0.000 2.294 514 W HA 0.337 4.997 4.660 0.000 0.000 0.314 514 W C 1.171 177.588 176.519 -0.169 0.000 1.044 514 W CA -1.021 56.278 57.345 -0.078 0.000 1.284 514 W CB 0.592 29.996 29.460 -0.093 0.000 1.231 514 W HN 0.681 nan 8.180 nan 0.000 0.419 515 T N -1.513 113.081 114.554 0.067 0.000 3.072 515 T HA -0.026 4.324 4.350 0.000 0.000 0.266 515 T C 1.795 176.420 174.700 -0.126 0.000 1.127 515 T CA 1.219 63.307 62.100 -0.020 0.000 1.107 515 T CB 0.135 69.001 68.868 -0.004 0.000 0.910 515 T HN 0.410 nan 8.240 nan 0.000 0.513 516 G N 0.827 109.453 108.800 -0.290 0.000 2.464 516 G HA2 0.159 4.119 3.960 0.000 0.000 0.217 516 G HA3 0.159 4.119 3.960 0.000 0.000 0.217 516 G C 0.581 175.044 174.900 -0.727 0.000 1.138 516 G CA -0.232 44.523 45.100 -0.574 0.000 0.793 516 G HN 0.583 nan 8.290 nan 0.000 0.539 517 M N 2.075 121.289 119.600 -0.643 0.000 2.077 517 M HA 0.437 4.917 4.480 0.000 0.000 0.348 517 M C 0.445 176.678 176.300 -0.112 0.000 1.252 517 M CA -0.321 54.804 55.300 -0.292 0.000 1.096 517 M CB 0.669 33.283 32.600 0.025 0.000 1.568 517 M HN 0.209 nan 8.290 nan 0.000 0.456 518 I N 0.443 120.960 120.570 -0.088 0.000 3.947 518 I HA 0.316 4.486 4.170 0.000 0.000 0.327 518 I C -0.078 175.994 176.117 -0.075 0.000 1.519 518 I CA -0.358 60.898 61.300 -0.073 0.000 1.122 518 I CB 0.196 38.154 38.000 -0.070 0.000 1.146 518 I HN 0.496 nan 8.210 nan 0.000 0.442 519 D N 2.066 122.434 120.400 -0.054 0.000 2.367 519 D HA 0.315 4.956 4.640 0.000 0.000 0.207 519 D C 0.943 177.170 176.300 -0.120 0.000 1.034 519 D CA 0.845 54.807 54.000 -0.064 0.000 0.861 519 D CB 1.383 42.178 40.800 -0.009 0.000 0.943 519 D HN 0.627 nan 8.370 nan 0.000 0.515 520 G N -1.005 107.705 108.800 -0.150 0.000 2.428 520 G HA2 0.083 4.043 3.960 0.000 0.000 0.304 520 G HA3 0.083 4.043 3.960 0.000 0.000 0.304 520 G C -0.669 174.085 174.900 -0.243 0.000 1.303 520 G CA -0.602 44.332 45.100 -0.276 0.000 0.825 520 G HN -0.054 nan 8.290 nan 0.000 0.484 521 W N -0.266 120.785 121.300 -0.414 0.000 2.640 521 W HA 0.318 4.978 4.660 0.000 0.000 0.268 521 W C 0.090 176.294 176.519 -0.524 0.000 1.263 521 W CA 0.351 57.325 57.345 -0.617 0.000 1.344 521 W CB -0.283 28.560 29.460 -1.028 0.000 1.093 521 W HN 0.338 nan 8.180 nan 0.000 0.603 522 Y N -0.484 119.883 120.300 0.111 0.000 2.425 522 Y HA 0.704 5.254 4.550 0.000 0.000 0.344 522 Y C 0.671 176.548 175.900 -0.039 0.000 0.969 522 Y CA -0.881 57.204 58.100 -0.025 0.000 1.052 522 Y CB 1.676 40.101 38.460 -0.057 0.000 1.215 522 Y HN -0.178 nan 8.280 nan 0.000 0.451 523 G N 0.760 109.605 108.800 0.075 0.000 2.634 523 G HA2 0.564 4.525 3.960 0.000 0.000 0.309 523 G HA3 0.564 4.525 3.960 0.000 0.000 0.309 523 G C -2.372 172.540 174.900 0.020 0.000 1.299 523 G CA -0.879 44.239 45.100 0.030 0.000 0.798 523 G HN 0.405 nan 8.290 nan 0.000 0.490 524 Y N -1.013 119.570 120.300 0.471 0.000 2.524 524 Y HA 0.624 5.174 4.550 0.000 0.000 0.344 524 Y C 1.025 177.086 175.900 0.269 0.000 1.012 524 Y CA -0.908 57.457 58.100 0.442 0.000 1.068 524 Y CB 2.027 40.642 38.460 0.258 0.000 1.249 524 Y HN 0.653 nan 8.280 nan 0.000 0.468 525 H N 1.060 120.206 119.070 0.128 0.000 2.315 525 H HA 0.036 4.593 4.556 0.000 0.000 0.318 525 H C -0.034 175.259 175.328 -0.058 0.000 1.068 525 H CA 1.999 57.799 56.048 -0.413 0.000 1.465 525 H CB 0.089 29.412 29.762 -0.733 0.000 1.475 525 H HN 0.855 nan 8.280 nan 0.000 0.597 526 H N 1.220 120.390 119.070 0.166 0.000 4.119 526 H HA -0.180 4.376 4.556 0.000 0.000 0.268 526 H C -1.301 174.065 175.328 0.063 0.000 0.633 526 H CA 1.064 57.163 56.048 0.086 0.000 0.755 526 H CB -1.460 28.331 29.762 0.048 0.000 1.211 526 H HN 0.697 nan 8.280 nan 0.000 0.305 527 Q N 3.477 123.036 119.800 -0.401 0.000 3.255 527 Q HA 0.389 4.729 4.340 0.000 0.000 0.231 527 Q C -0.993 174.837 176.000 -0.282 0.000 0.935 527 Q CA -0.733 54.814 55.803 -0.426 0.000 0.714 527 Q CB 0.779 29.357 28.738 -0.266 0.000 1.345 527 Q HN 0.583 nan 8.270 nan 0.000 0.463 528 N N 1.132 119.646 118.700 -0.310 0.000 2.434 528 N HA 0.060 4.800 4.740 0.000 0.000 0.266 528 N C 0.482 175.935 175.510 -0.094 0.000 1.223 528 N CA -0.308 52.664 53.050 -0.131 0.000 0.972 528 N CB 0.942 39.403 38.487 -0.044 0.000 1.207 528 N HN 0.483 nan 8.380 nan 0.000 0.525 529 E N -0.310 119.859 120.200 -0.051 0.000 2.396 529 E HA -0.198 4.152 4.350 0.000 0.000 0.200 529 E C 0.694 177.277 176.600 -0.029 0.000 1.023 529 E CA 0.812 57.191 56.400 -0.034 0.000 0.857 529 E CB 0.012 29.703 29.700 -0.015 0.000 0.775 529 E HN 0.610 nan 8.360 nan 0.000 0.525 530 Q N -0.310 119.474 119.800 -0.027 0.000 2.408 530 Q HA 0.172 4.513 4.340 0.000 0.000 0.205 530 Q C 0.627 176.614 176.000 -0.021 0.000 0.919 530 Q CA 0.317 56.112 55.803 -0.013 0.000 0.932 530 Q CB 1.188 29.931 28.738 0.008 0.000 1.058 530 Q HN 0.200 nan 8.270 nan 0.000 0.517 531 G N -0.505 108.260 108.800 -0.060 0.000 2.351 531 G HA2 -0.006 3.954 3.960 0.000 0.000 0.353 531 G HA3 -0.006 3.954 3.960 0.000 0.000 0.353 531 G C -0.747 174.037 174.900 -0.193 0.000 1.358 531 G CA -0.609 44.442 45.100 -0.081 0.000 0.995 531 G HN 0.028 nan 8.290 nan 0.000 0.611 532 S N -1.241 114.352 115.700 -0.178 0.000 2.430 532 S HA 0.967 5.437 4.470 0.000 0.000 0.246 532 S C 0.828 175.332 174.600 -0.161 0.000 1.155 532 S CA 1.035 59.069 58.200 -0.277 0.000 1.054 532 S CB 0.729 63.844 63.200 -0.142 0.000 1.154 532 S HN 2.647 nan 8.310 nan 0.000 0.482 533 G N -0.668 107.978 108.800 -0.257 0.000 2.423 533 G HA2 0.146 4.106 3.960 0.000 0.000 0.684 533 G HA3 0.146 4.106 3.960 0.000 0.000 0.684 533 G C -2.018 172.644 174.900 -0.396 0.000 1.309 533 G CA -0.969 44.031 45.100 -0.168 0.000 0.950 533 G HN 0.436 nan 8.290 nan 0.000 0.587 534 Y N -0.541 119.686 120.300 -0.122 0.000 2.570 534 Y HA 0.817 5.367 4.550 0.000 0.000 0.345 534 Y C 0.622 176.525 175.900 0.004 0.000 1.014 534 Y CA -0.056 57.974 58.100 -0.118 0.000 1.063 534 Y CB 2.587 40.943 38.460 -0.173 0.000 1.272 534 Y HN 1.460 nan 8.280 nan 0.000 0.477 535 A N 0.966 123.943 122.820 0.263 0.000 2.465 535 A HA 0.815 5.136 4.320 0.000 0.000 0.292 535 A C -1.508 176.260 177.584 0.307 0.000 1.041 535 A CA -0.502 51.665 52.037 0.216 0.000 0.718 535 A CB 0.624 19.705 19.000 0.135 0.000 1.266 535 A HN 0.913 nan 8.150 nan 0.000 0.403 536 A N 1.690 124.635 122.820 0.208 0.000 2.301 536 A HA 0.617 4.937 4.320 0.000 0.000 0.312 536 A C -0.343 177.361 177.584 0.200 0.000 1.182 536 A CA -0.344 51.801 52.037 0.179 0.000 0.826 536 A CB 0.408 19.451 19.000 0.072 0.000 1.134 536 A HN 0.793 nan 8.150 nan 0.000 0.501 537 D N 1.786 122.317 120.400 0.218 0.000 2.338 537 D HA 0.141 4.782 4.640 0.000 0.000 0.255 537 D C 1.040 177.433 176.300 0.154 0.000 1.237 537 D CA 0.027 54.179 54.000 0.254 0.000 0.883 537 D CB 0.814 41.770 40.800 0.260 0.000 1.087 537 D HN 0.414 nan 8.370 nan 0.000 0.485 538 Q N 3.321 123.192 119.800 0.120 0.000 2.079 538 Q HA -0.159 4.182 4.340 0.000 0.000 0.200 538 Q C 1.525 177.578 176.000 0.090 0.000 0.974 538 Q CA 1.042 56.887 55.803 0.070 0.000 0.840 538 Q CB -0.265 28.502 28.738 0.049 0.000 0.898 538 Q HN 0.414 nan 8.270 nan 0.000 0.430 539 K N 0.867 121.333 120.400 0.112 0.000 2.000 539 K HA -0.144 4.176 4.320 0.000 0.000 0.218 539 K C 2.216 178.899 176.600 0.139 0.000 1.053 539 K CA 2.150 58.504 56.287 0.113 0.000 0.946 539 K CB -0.510 32.060 32.500 0.117 0.000 0.723 539 K HN 0.063 nan 8.250 nan 0.000 0.446 540 S N -0.585 115.224 115.700 0.182 0.000 2.335 540 S HA -0.119 4.351 4.470 0.000 0.000 0.216 540 S C 2.016 176.828 174.600 0.353 0.000 1.032 540 S CA 1.814 60.173 58.200 0.266 0.000 1.000 540 S CB -0.751 62.649 63.200 0.334 0.000 0.928 540 S HN 0.490 nan 8.310 nan 0.000 0.434 541 T N 1.735 116.447 114.554 0.264 0.000 2.778 541 T HA -0.185 4.165 4.350 0.000 0.000 0.269 541 T C 1.960 176.700 174.700 0.067 0.000 1.050 541 T CA 1.727 63.857 62.100 0.050 0.000 1.137 541 T CB -0.331 68.450 68.868 -0.145 0.000 0.860 541 T HN 0.238 nan 8.240 nan 0.000 0.468 542 Q N 1.181 121.025 119.800 0.074 0.000 2.096 542 Q HA 0.037 4.377 4.340 0.000 0.000 0.197 542 Q C 2.175 178.254 176.000 0.131 0.000 0.964 542 Q CA 1.242 57.080 55.803 0.058 0.000 0.838 542 Q CB -0.405 28.357 28.738 0.040 0.000 0.906 542 Q HN 0.378 nan 8.270 nan 0.000 0.444 543 N N -0.041 118.762 118.700 0.171 0.000 2.223 543 N HA -0.113 4.627 4.740 0.000 0.000 0.185 543 N C 1.420 177.114 175.510 0.308 0.000 1.016 543 N CA 1.274 54.443 53.050 0.199 0.000 0.863 543 N CB -0.221 38.374 38.487 0.182 0.000 0.983 543 N HN 0.370 nan 8.380 nan 0.000 0.429 544 A N 1.348 124.408 122.820 0.399 0.000 1.898 544 A HA -0.031 4.290 4.320 0.000 0.000 0.216 544 A C 2.286 180.233 177.584 0.606 0.000 1.181 544 A CA 0.769 53.173 52.037 0.613 0.000 0.620 544 A CB -0.558 18.872 19.000 0.718 0.000 0.819 544 A HN 0.186 nan 8.150 nan 0.000 0.442 545 I N 0.256 121.098 120.570 0.453 0.000 2.394 545 I HA -0.237 3.933 4.170 0.000 0.000 0.251 545 I C 1.922 178.164 176.117 0.208 0.000 1.136 545 I CA 0.905 62.392 61.300 0.313 0.000 1.425 545 I CB -0.420 37.591 38.000 0.018 0.000 1.079 545 I HN 0.355 nan 8.210 nan 0.000 0.425 546 N N 1.140 119.944 118.700 0.173 0.000 2.135 546 N HA -0.093 4.647 4.740 0.000 0.000 0.186 546 N C 1.943 177.509 175.510 0.094 0.000 1.027 546 N CA 1.580 54.697 53.050 0.112 0.000 0.849 546 N CB -0.780 37.764 38.487 0.095 0.000 1.002 546 N HN 0.360 nan 8.380 nan 0.000 0.425 547 G N 1.898 110.767 108.800 0.116 0.000 2.459 547 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 547 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 547 G C 1.648 176.508 174.900 -0.067 0.000 1.183 547 G CA 0.484 45.574 45.100 -0.017 0.000 0.776 547 G HN 0.246 nan 8.290 nan 0.000 0.552 548 I N 0.744 121.325 120.570 0.018 0.000 2.286 548 I HA -0.157 4.013 4.170 0.000 0.000 0.248 548 I C 2.946 179.093 176.117 0.050 0.000 1.115 548 I CA 1.322 62.633 61.300 0.019 0.000 1.392 548 I CB -0.359 37.728 38.000 0.145 0.000 1.065 548 I HN 0.120 nan 8.210 nan 0.000 0.418 549 T N 0.195 114.800 114.554 0.086 0.000 2.777 549 T HA -0.182 4.168 4.350 0.000 0.000 0.266 549 T C 1.702 176.417 174.700 0.024 0.000 1.040 549 T CA 1.796 63.934 62.100 0.063 0.000 1.141 549 T CB -0.373 68.534 68.868 0.065 0.000 0.868 549 T HN 0.317 nan 8.240 nan 0.000 0.444 550 N N 0.948 119.654 118.700 0.011 0.000 2.120 550 N HA -0.093 4.647 4.740 0.000 0.000 0.188 550 N C 1.772 177.268 175.510 -0.023 0.000 1.024 550 N CA 1.275 54.320 53.050 -0.007 0.000 0.852 550 N CB -0.095 38.382 38.487 -0.015 0.000 1.003 550 N HN 0.348 nan 8.380 nan 0.000 0.424 551 K N 0.043 120.416 120.400 -0.045 0.000 1.991 551 K HA -0.112 4.208 4.320 0.000 0.000 0.212 551 K C 1.721 178.303 176.600 -0.029 0.000 1.049 551 K CA 1.614 57.867 56.287 -0.057 0.000 0.932 551 K CB -0.336 32.105 32.500 -0.097 0.000 0.717 551 K HN 0.029 nan 8.250 nan 0.000 0.441 552 V N 2.406 122.311 119.914 -0.015 0.000 2.332 552 V HA -0.280 3.840 4.120 0.000 0.000 0.248 552 V C 2.053 178.145 176.094 -0.003 0.000 1.055 552 V CA 2.086 64.385 62.300 -0.003 0.000 1.038 552 V CB -0.744 31.088 31.823 0.014 0.000 0.651 552 V HN 0.425 nan 8.190 nan 0.000 0.450 553 N N 0.003 118.702 118.700 -0.002 0.000 2.244 553 N HA -0.102 4.639 4.740 0.000 0.000 0.183 553 N C 2.107 177.614 175.510 -0.006 0.000 1.016 553 N CA 1.574 54.622 53.050 -0.003 0.000 0.866 553 N CB -0.338 38.149 38.487 -0.000 0.000 0.980 553 N HN 0.419 nan 8.380 nan 0.000 0.430 554 S N 0.396 116.091 115.700 -0.008 0.000 2.348 554 S HA -0.055 4.415 4.470 0.000 0.000 0.221 554 S C 2.257 176.856 174.600 -0.002 0.000 1.033 554 S CA 0.827 59.023 58.200 -0.006 0.000 1.010 554 S CB -0.319 62.874 63.200 -0.012 0.000 0.891 554 S HN 0.074 nan 8.310 nan 0.000 0.442 555 V N 2.306 122.217 119.914 -0.004 0.000 2.324 555 V HA -0.213 3.907 4.120 0.000 0.000 0.250 555 V C 2.068 178.161 176.094 -0.002 0.000 1.060 555 V CA 1.663 63.964 62.300 0.003 0.000 1.042 555 V CB -0.743 31.079 31.823 -0.001 0.000 0.650 555 V HN 0.443 nan 8.190 nan 0.000 0.450 556 I N -0.254 120.310 120.570 -0.010 0.000 2.163 556 I HA -0.239 3.931 4.170 0.000 0.000 0.240 556 I C 2.584 178.685 176.117 -0.027 0.000 1.081 556 I CA 1.746 63.032 61.300 -0.022 0.000 1.353 556 I CB -0.493 37.495 38.000 -0.021 0.000 1.054 556 I HN 0.328 nan 8.210 nan 0.000 0.407 557 E N 0.813 121.002 120.200 -0.017 0.000 2.130 557 E HA -0.235 4.115 4.350 0.000 0.000 0.196 557 E C 2.060 178.654 176.600 -0.010 0.000 0.998 557 E CA 1.066 57.458 56.400 -0.014 0.000 0.806 557 E CB 0.033 29.730 29.700 -0.005 0.000 0.738 557 E HN 0.237 nan 8.360 nan 0.000 0.459 558 K N -0.135 120.267 120.400 0.003 0.000 2.209 558 K HA -0.049 4.271 4.320 0.000 0.000 0.204 558 K C 0.835 177.438 176.600 0.005 0.000 1.048 558 K CA 0.687 56.988 56.287 0.023 0.000 0.940 558 K CB 0.080 32.610 32.500 0.050 0.000 0.729 558 K HN 0.168 nan 8.250 nan 0.000 0.451 559 M N 2.658 122.233 119.600 -0.043 0.000 3.652 559 M HA 0.044 4.524 4.480 0.000 0.000 0.208 559 M C -0.414 175.795 176.300 -0.151 0.000 1.307 559 M CA -0.549 54.669 55.300 -0.137 0.000 1.524 559 M CB -1.520 30.990 32.600 -0.151 0.000 1.067 559 M HN 0.175 nan 8.290 nan 0.000 0.590 560 N N 1.047 119.683 118.700 -0.106 0.000 2.226 560 N HA 0.023 4.763 4.740 0.000 0.000 0.232 560 N C 0.204 175.618 175.510 -0.161 0.000 1.255 560 N CA -0.322 52.674 53.050 -0.090 0.000 0.855 560 N CB 0.622 39.096 38.487 -0.022 0.000 1.095 560 N HN 0.500 nan 8.380 nan 0.000 0.444 561 I N -3.064 117.390 120.570 -0.193 0.000 2.815 561 I HA -0.062 4.108 4.170 0.000 0.000 0.291 561 I C 0.296 176.163 176.117 -0.416 0.000 1.209 561 I CA -0.427 60.665 61.300 -0.347 0.000 1.431 561 I CB 0.268 37.965 38.000 -0.505 0.000 1.351 561 I HN 0.596 nan 8.210 nan 0.000 0.585 562 Q N 5.314 124.886 119.800 -0.382 0.000 2.294 562 Q HA 0.430 4.770 4.340 0.000 0.000 0.257 562 Q C -1.491 174.310 176.000 -0.333 0.000 0.955 562 Q CA 0.035 55.676 55.803 -0.271 0.000 0.936 562 Q CB 0.722 29.334 28.738 -0.209 0.000 1.188 562 Q HN 0.542 nan 8.270 nan 0.000 0.420 563 F N 0.713 120.623 119.950 -0.066 0.000 2.364 563 F HA 0.366 4.893 4.527 0.000 0.000 0.316 563 F C 0.986 176.767 175.800 -0.033 0.000 1.133 563 F CA -0.724 57.250 58.000 -0.044 0.000 1.051 563 F CB 0.601 39.579 39.000 -0.036 0.000 1.342 563 F HN 0.319 nan 8.300 nan 0.000 0.507 564 T N 1.982 116.662 114.554 0.210 0.000 2.709 564 T HA 0.301 4.651 4.350 0.000 0.000 0.269 564 T C -0.251 174.497 174.700 0.081 0.000 1.008 564 T CA 0.319 62.482 62.100 0.104 0.000 1.194 564 T CB -0.632 68.288 68.868 0.087 0.000 0.986 564 T HN 0.642 nan 8.240 nan 0.000 0.508 565 A N 3.983 126.836 122.820 0.055 0.000 2.457 565 A HA 0.673 4.993 4.320 0.000 0.000 0.283 565 A C -0.055 177.556 177.584 0.045 0.000 1.166 565 A CA -0.802 51.267 52.037 0.054 0.000 0.740 565 A CB 0.925 19.956 19.000 0.051 0.000 1.181 565 A HN 0.869 nan 8.150 nan 0.000 0.446 566 V N 0.074 120.015 119.914 0.044 0.000 3.155 566 V HA 1.023 5.143 4.120 0.000 0.000 0.313 566 V C 0.603 176.722 176.094 0.042 0.000 1.162 566 V CA -0.291 62.030 62.300 0.035 0.000 1.048 566 V CB 1.119 32.955 31.823 0.021 0.000 1.092 566 V HN 1.236 nan 8.190 nan 0.000 0.447 567 G N 0.465 109.286 108.800 0.035 0.000 2.616 567 G HA2 0.587 4.548 3.960 0.000 0.000 0.268 567 G HA3 0.587 4.548 3.960 0.000 0.000 0.268 567 G C -0.669 174.232 174.900 0.002 0.000 1.213 567 G CA -0.721 44.405 45.100 0.044 0.000 0.926 567 G HN 0.907 nan 8.290 nan 0.000 0.523 568 K N -0.216 120.172 120.400 -0.019 0.000 2.477 568 K HA 0.391 4.711 4.320 0.000 0.000 0.255 568 K C -0.762 175.624 176.600 -0.356 0.000 0.952 568 K CA -0.680 55.483 56.287 -0.207 0.000 0.826 568 K CB 2.842 35.174 32.500 -0.281 0.000 1.331 568 K HN 0.503 nan 8.250 nan 0.000 0.437 569 E N 1.098 121.012 120.200 -0.477 0.000 2.227 569 E HA 0.476 4.826 4.350 0.000 0.000 0.268 569 E C -1.101 175.042 176.600 -0.762 0.000 0.990 569 E CA -0.657 55.511 56.400 -0.387 0.000 0.856 569 E CB 1.091 30.688 29.700 -0.173 0.000 1.159 569 E HN 0.246 nan 8.360 nan 0.000 0.401 570 F N 1.191 121.146 119.950 0.009 0.000 2.581 570 F HA 0.173 4.700 4.527 0.000 0.000 0.311 570 F C 0.285 176.089 175.800 0.006 0.000 1.113 570 F CA -1.242 56.763 58.000 0.007 0.000 0.935 570 F CB 1.213 40.217 39.000 0.007 0.000 1.232 570 F HN 0.378 nan 8.300 nan 0.000 0.445 571 N N 1.656 120.452 118.700 0.160 0.000 2.317 571 N HA 0.122 4.863 4.740 0.000 0.000 0.245 571 N C 0.754 176.322 175.510 0.097 0.000 1.294 571 N CA -0.537 52.570 53.050 0.095 0.000 0.924 571 N CB 0.449 38.972 38.487 0.060 0.000 1.186 571 N HN 0.725 nan 8.380 nan 0.000 0.495 572 K N -0.487 119.950 120.400 0.061 0.000 2.360 572 K HA -0.093 4.227 4.320 0.000 0.000 0.201 572 K C 0.660 177.283 176.600 0.038 0.000 1.046 572 K CA 1.247 57.561 56.287 0.046 0.000 0.940 572 K CB -0.401 32.117 32.500 0.031 0.000 0.748 572 K HN 0.530 nan 8.250 nan 0.000 0.465 573 L N 1.321 122.569 121.223 0.042 0.000 2.791 573 L HA 0.181 4.521 4.340 0.000 0.000 0.239 573 L C 0.114 177.005 176.870 0.036 0.000 1.203 573 L CA 0.066 54.924 54.840 0.031 0.000 1.002 573 L CB 0.184 42.259 42.059 0.027 0.000 1.295 573 L HN 0.188 nan 8.230 nan 0.000 0.504 574 E N -0.685 119.546 120.200 0.051 0.000 3.306 574 E HA 0.026 4.376 4.350 0.000 0.000 0.197 574 E C 0.828 177.406 176.600 -0.037 0.000 0.980 574 E CA -0.156 56.271 56.400 0.046 0.000 1.259 574 E CB 0.815 30.612 29.700 0.162 0.000 1.112 574 E HN -0.010 nan 8.360 nan 0.000 0.458 575 K N 1.240 121.614 120.400 -0.042 0.000 2.097 575 K HA -0.059 4.261 4.320 0.000 0.000 0.206 575 K C 1.773 178.290 176.600 -0.138 0.000 1.049 575 K CA 1.340 57.577 56.287 -0.083 0.000 0.933 575 K CB 0.159 32.632 32.500 -0.044 0.000 0.717 575 K HN 0.071 nan 8.250 nan 0.000 0.442 576 R N -0.533 119.902 120.500 -0.109 0.000 2.066 576 R HA -0.066 4.274 4.340 0.000 0.000 0.232 576 R C 2.442 178.634 176.300 -0.180 0.000 1.131 576 R CA 1.838 57.869 56.100 -0.115 0.000 0.955 576 R CB -0.354 29.904 30.300 -0.071 0.000 0.851 576 R HN 0.281 nan 8.270 nan 0.000 0.432 577 M N 0.883 120.357 119.600 -0.209 0.000 2.159 577 M HA -0.199 4.281 4.480 0.000 0.000 0.263 577 M C 2.156 178.030 176.300 -0.709 0.000 1.063 577 M CA 1.723 56.846 55.300 -0.296 0.000 1.110 577 M CB -0.008 32.511 32.600 -0.136 0.000 1.374 577 M HN 0.119 nan 8.290 nan 0.000 0.411 578 E N -0.082 119.526 120.200 -0.986 0.000 2.106 578 E HA -0.214 4.136 4.350 0.000 0.000 0.192 578 E C 1.420 177.718 176.600 -0.504 0.000 0.984 578 E CA 1.213 56.874 56.400 -1.231 0.000 0.806 578 E CB 0.027 29.296 29.700 -0.718 0.000 0.750 578 E HN 0.558 nan 8.360 nan 0.000 0.458 579 N N 0.811 119.322 118.700 -0.315 0.000 2.270 579 N HA -0.105 4.635 4.740 0.000 0.000 0.181 579 N C 1.866 177.283 175.510 -0.155 0.000 1.016 579 N CA 0.435 53.378 53.050 -0.178 0.000 0.870 579 N CB -0.178 38.233 38.487 -0.127 0.000 0.979 579 N HN 0.260 nan 8.380 nan 0.000 0.431 580 L N 0.800 121.917 121.223 -0.177 0.000 2.027 580 L HA -0.163 4.177 4.340 0.000 0.000 0.206 580 L C 1.957 178.766 176.870 -0.103 0.000 1.074 580 L CA 1.347 56.112 54.840 -0.124 0.000 0.745 580 L CB -0.300 41.694 42.059 -0.108 0.000 0.898 580 L HN 0.116 nan 8.230 nan 0.000 0.433 581 N N 0.383 119.009 118.700 -0.123 0.000 2.149 581 N HA -0.277 4.463 4.740 0.000 0.000 0.188 581 N C 1.635 177.141 175.510 -0.006 0.000 1.019 581 N CA 1.764 54.804 53.050 -0.017 0.000 0.857 581 N CB -0.151 38.377 38.487 0.069 0.000 0.997 581 N HN 0.257 nan 8.380 nan 0.000 0.426 582 N N 0.542 119.213 118.700 -0.049 0.000 2.188 582 N HA -0.132 4.608 4.740 0.000 0.000 0.184 582 N C 1.451 176.939 175.510 -0.037 0.000 1.018 582 N CA 1.023 54.060 53.050 -0.023 0.000 0.858 582 N CB -0.137 38.327 38.487 -0.038 0.000 0.989 582 N HN 0.324 nan 8.380 nan 0.000 0.426 583 K N -0.250 120.109 120.400 -0.068 0.000 2.097 583 K HA -0.019 4.301 4.320 0.000 0.000 0.205 583 K C 1.630 178.151 176.600 -0.131 0.000 1.050 583 K CA 0.906 57.139 56.287 -0.089 0.000 0.938 583 K CB -0.001 32.440 32.500 -0.098 0.000 0.718 583 K HN -0.022 nan 8.250 nan 0.000 0.442 584 V N 2.068 121.901 119.914 -0.135 0.000 2.261 584 V HA -0.247 3.873 4.120 0.000 0.000 0.246 584 V C 1.770 177.770 176.094 -0.156 0.000 1.047 584 V CA 2.117 64.276 62.300 -0.234 0.000 1.015 584 V CB -0.463 31.294 31.823 -0.110 0.000 0.642 584 V HN 0.399 nan 8.190 nan 0.000 0.446 585 D N 0.030 120.443 120.400 0.021 0.000 2.117 585 D HA -0.155 4.485 4.640 0.000 0.000 0.197 585 D C 1.914 178.276 176.300 0.103 0.000 0.987 585 D CA 1.452 55.528 54.000 0.126 0.000 0.829 585 D CB -0.347 40.525 40.800 0.119 0.000 0.961 585 D HN 0.420 nan 8.370 nan 0.000 0.460 586 D N 0.120 120.541 120.400 0.034 0.000 2.144 586 D HA -0.066 4.574 4.640 0.000 0.000 0.200 586 D C 2.154 178.463 176.300 0.015 0.000 0.978 586 D CA 1.094 55.113 54.000 0.032 0.000 0.833 586 D CB -0.540 40.262 40.800 0.004 0.000 0.961 586 D HN 0.246 nan 8.370 nan 0.000 0.470 587 G N 0.035 108.793 108.800 -0.070 0.000 2.421 587 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 587 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 587 G C 1.618 176.494 174.900 -0.040 0.000 1.171 587 G CA 0.175 45.196 45.100 -0.131 0.000 0.775 587 G HN 0.253 nan 8.290 nan 0.000 0.543 588 F N -0.206 119.771 119.950 0.046 0.000 2.134 588 F HA -0.029 4.498 4.527 0.000 0.000 0.299 588 F C 2.497 178.398 175.800 0.169 0.000 1.097 588 F CA 0.394 58.450 58.000 0.094 0.000 1.264 588 F CB -0.108 38.997 39.000 0.176 0.000 1.001 588 F HN 0.128 nan 8.300 nan 0.000 0.479 589 L N 0.435 121.865 121.223 0.345 0.000 2.083 589 L HA -0.221 4.119 4.340 0.000 0.000 0.209 589 L C 1.726 178.724 176.870 0.213 0.000 1.083 589 L CA 1.845 56.850 54.840 0.275 0.000 0.752 589 L CB -0.890 41.280 42.059 0.184 0.000 0.899 589 L HN -0.030 nan 8.230 nan 0.000 0.433 590 D N -0.373 120.109 120.400 0.137 0.000 2.097 590 D HA -0.160 4.480 4.640 0.000 0.000 0.197 590 D C 2.329 178.688 176.300 0.098 0.000 0.984 590 D CA 1.792 55.847 54.000 0.092 0.000 0.826 590 D CB -0.086 40.726 40.800 0.020 0.000 0.973 590 D HN 0.423 nan 8.370 nan 0.000 0.460 591 I N -0.492 120.103 120.570 0.042 0.000 2.179 591 I HA -0.227 3.943 4.170 0.000 0.000 0.242 591 I C 2.251 178.367 176.117 -0.003 0.000 1.088 591 I CA 1.012 62.277 61.300 -0.058 0.000 1.357 591 I CB -0.230 37.654 38.000 -0.193 0.000 1.051 591 I HN 0.079 nan 8.210 nan 0.000 0.409 592 W N 0.657 122.043 121.300 0.144 0.000 2.388 592 W HA -0.162 4.498 4.660 0.000 0.000 0.294 592 W C 2.721 179.303 176.519 0.104 0.000 1.212 592 W CA 1.073 58.483 57.345 0.109 0.000 1.271 592 W CB -0.545 28.960 29.460 0.075 0.000 1.126 592 W HN -0.010 nan 8.180 nan 0.000 0.535 593 T N -0.680 114.072 114.554 0.329 0.000 2.821 593 T HA -0.289 4.062 4.350 0.000 0.000 0.267 593 T C 1.287 176.107 174.700 0.201 0.000 1.046 593 T CA 1.525 63.758 62.100 0.223 0.000 1.139 593 T CB -0.664 68.307 68.868 0.172 0.000 0.871 593 T HN 0.224 nan 8.240 nan 0.000 0.454 594 Y N 2.589 122.935 120.300 0.076 0.000 2.133 594 Y HA -0.158 4.392 4.550 0.000 0.000 0.287 594 Y C 2.258 178.183 175.900 0.042 0.000 1.134 594 Y CA 1.330 59.452 58.100 0.038 0.000 1.133 594 Y CB -0.399 38.063 38.460 0.003 0.000 0.987 594 Y HN 0.065 nan 8.280 nan 0.000 0.502 595 N N 0.705 119.536 118.700 0.219 0.000 2.043 595 N HA -0.226 4.514 4.740 0.000 0.000 0.193 595 N C 2.016 177.575 175.510 0.082 0.000 1.037 595 N CA 1.834 54.958 53.050 0.122 0.000 0.851 595 N CB -1.049 37.523 38.487 0.143 0.000 1.027 595 N HN 0.541 nan 8.380 nan 0.000 0.422 596 A N 1.154 124.071 122.820 0.161 0.000 1.883 596 A HA -0.179 4.141 4.320 0.000 0.000 0.217 596 A C 2.123 179.721 177.584 0.023 0.000 1.186 596 A CA 1.697 53.798 52.037 0.107 0.000 0.624 596 A CB -0.634 18.440 19.000 0.123 0.000 0.822 596 A HN 0.395 nan 8.150 nan 0.000 0.444 597 E N -0.686 119.509 120.200 -0.007 0.000 2.072 597 E HA -0.122 4.228 4.350 0.000 0.000 0.191 597 E C 1.941 178.476 176.600 -0.108 0.000 0.985 597 E CA 0.780 57.150 56.400 -0.050 0.000 0.801 597 E CB -0.151 29.521 29.700 -0.046 0.000 0.750 597 E HN 0.392 nan 8.360 nan 0.000 0.452 598 L N 0.620 121.720 121.223 -0.205 0.000 2.027 598 L HA -0.139 4.201 4.340 0.000 0.000 0.206 598 L C 2.461 179.259 176.870 -0.121 0.000 1.074 598 L CA 1.137 55.835 54.840 -0.236 0.000 0.745 598 L CB -0.934 40.870 42.059 -0.424 0.000 0.898 598 L HN 0.242 nan 8.230 nan 0.000 0.433 599 L N -0.549 120.627 121.223 -0.079 0.000 2.043 599 L HA -0.208 4.133 4.340 0.000 0.000 0.212 599 L C 2.474 179.326 176.870 -0.030 0.000 1.075 599 L CA 1.639 56.459 54.840 -0.034 0.000 0.752 599 L CB -0.595 41.468 42.059 0.006 0.000 0.891 599 L HN -0.010 nan 8.230 nan 0.000 0.432 600 V N -0.616 119.281 119.914 -0.028 0.000 2.358 600 V HA -0.288 3.832 4.120 0.000 0.000 0.246 600 V C 2.525 178.602 176.094 -0.029 0.000 1.047 600 V CA 1.910 64.196 62.300 -0.023 0.000 1.035 600 V CB -0.493 31.320 31.823 -0.016 0.000 0.658 600 V HN 0.430 nan 8.190 nan 0.000 0.452 601 L N -1.009 120.190 121.223 -0.040 0.000 2.017 601 L HA -0.186 4.154 4.340 0.000 0.000 0.208 601 L C 2.440 179.289 176.870 -0.034 0.000 1.073 601 L CA 1.141 55.959 54.840 -0.038 0.000 0.745 601 L CB -0.592 41.437 42.059 -0.050 0.000 0.894 601 L HN 0.285 nan 8.230 nan 0.000 0.432 602 L N -0.478 120.721 121.223 -0.040 0.000 2.046 602 L HA -0.170 4.170 4.340 0.000 0.000 0.208 602 L C 2.638 179.492 176.870 -0.026 0.000 1.077 602 L CA 1.650 56.471 54.840 -0.032 0.000 0.747 602 L CB -0.948 41.089 42.059 -0.036 0.000 0.896 602 L HN 0.214 nan 8.230 nan 0.000 0.432 603 E N -0.679 119.503 120.200 -0.030 0.000 2.208 603 E HA -0.105 4.245 4.350 0.000 0.000 0.193 603 E C 1.933 178.514 176.600 -0.032 0.000 0.988 603 E CA 0.390 56.769 56.400 -0.035 0.000 0.828 603 E CB -0.235 29.442 29.700 -0.037 0.000 0.763 603 E HN 0.451 nan 8.360 nan 0.000 0.478 604 N N 1.065 119.751 118.700 -0.024 0.000 2.188 604 N HA -0.160 4.580 4.740 0.000 0.000 0.184 604 N C 1.777 177.281 175.510 -0.009 0.000 1.018 604 N CA 0.945 53.985 53.050 -0.016 0.000 0.858 604 N CB -0.158 38.321 38.487 -0.013 0.000 0.989 604 N HN 0.171 nan 8.380 nan 0.000 0.426 605 E N 1.097 121.292 120.200 -0.008 0.000 2.077 605 E HA -0.043 4.307 4.350 0.000 0.000 0.193 605 E C 1.821 178.431 176.600 0.015 0.000 0.989 605 E CA 1.049 57.451 56.400 0.003 0.000 0.800 605 E CB 0.095 29.794 29.700 -0.001 0.000 0.746 605 E HN 0.093 nan 8.360 nan 0.000 0.452 606 R N -0.237 120.265 120.500 0.003 0.000 2.081 606 R HA -0.071 4.269 4.340 0.000 0.000 0.235 606 R C 2.415 178.718 176.300 0.005 0.000 1.131 606 R CA 1.769 57.874 56.100 0.008 0.000 0.960 606 R CB -1.143 29.142 30.300 -0.025 0.000 0.856 606 R HN 0.281 nan 8.270 nan 0.000 0.436 607 T N 2.164 116.698 114.554 -0.033 0.000 2.746 607 T HA -0.055 4.295 4.350 0.000 0.000 0.267 607 T C 2.017 176.702 174.700 -0.025 0.000 1.039 607 T CA 0.980 63.041 62.100 -0.064 0.000 1.142 607 T CB -0.151 68.674 68.868 -0.072 0.000 0.866 607 T HN 0.146 nan 8.240 nan 0.000 0.444 608 L N 0.836 122.077 121.223 0.030 0.000 2.141 608 L HA -0.094 4.246 4.340 0.000 0.000 0.209 608 L C 2.414 179.330 176.870 0.077 0.000 1.094 608 L CA 1.056 55.938 54.840 0.069 0.000 0.763 608 L CB -0.568 41.516 42.059 0.043 0.000 0.908 608 L HN 0.197 nan 8.230 nan 0.000 0.437 609 D N -0.195 120.264 120.400 0.099 0.000 2.144 609 D HA -0.190 4.450 4.640 0.000 0.000 0.200 609 D C 1.913 178.267 176.300 0.091 0.000 0.978 609 D CA 1.013 55.124 54.000 0.184 0.000 0.833 609 D CB -0.140 40.816 40.800 0.260 0.000 0.961 609 D HN 0.170 nan 8.370 nan 0.000 0.470 610 F N 2.307 122.170 119.950 -0.145 0.000 2.065 610 F HA -0.261 4.266 4.527 0.000 0.000 0.298 610 F C 2.437 178.060 175.800 -0.294 0.000 1.112 610 F CA 1.686 59.523 58.000 -0.270 0.000 1.212 610 F CB -0.482 38.328 39.000 -0.317 0.000 0.975 610 F HN 0.036 nan 8.300 nan 0.000 0.476 611 H N -0.478 118.468 119.070 -0.208 0.000 2.290 611 H HA -0.172 4.384 4.556 0.000 0.000 0.298 611 H C 2.088 177.194 175.328 -0.369 0.000 1.087 611 H CA 1.759 57.629 56.048 -0.296 0.000 1.291 611 H CB -0.989 28.687 29.762 -0.144 0.000 1.369 611 H HN 0.300 nan 8.280 nan 0.000 0.492 612 D N 0.272 120.609 120.400 -0.105 0.000 2.149 612 D HA -0.159 4.481 4.640 0.000 0.000 0.194 612 D C 2.456 178.581 176.300 -0.292 0.000 1.001 612 D CA 1.635 55.561 54.000 -0.123 0.000 0.849 612 D CB -0.189 40.648 40.800 0.062 0.000 0.939 612 D HN 0.212 nan 8.370 nan 0.000 0.449 613 S N -0.548 114.794 115.700 -0.596 0.000 2.348 613 S HA -0.173 4.297 4.470 0.000 0.000 0.221 613 S C 1.837 176.055 174.600 -0.636 0.000 1.033 613 S CA 1.462 59.056 58.200 -1.010 0.000 1.010 613 S CB -0.361 62.033 63.200 -1.343 0.000 0.891 613 S HN 0.257 nan 8.310 nan 0.000 0.442 614 N N 1.176 119.450 118.700 -0.710 0.000 2.069 614 N HA -0.086 4.655 4.740 0.000 0.000 0.191 614 N C 1.842 176.926 175.510 -0.710 0.000 1.031 614 N CA 1.536 54.124 53.050 -0.768 0.000 0.852 614 N CB -1.033 36.797 38.487 -1.096 0.000 1.018 614 N HN 0.316 nan 8.380 nan 0.000 0.423 615 V N 1.485 120.992 119.914 -0.680 0.000 2.343 615 V HA -0.239 3.882 4.120 0.000 0.000 0.247 615 V C 2.441 178.402 176.094 -0.222 0.000 1.051 615 V CA 1.617 63.641 62.300 -0.461 0.000 1.036 615 V CB -0.490 31.109 31.823 -0.373 0.000 0.654 615 V HN 0.269 nan 8.190 nan 0.000 0.451 616 K N 1.241 121.540 120.400 -0.168 0.000 2.009 616 K HA -0.180 4.140 4.320 0.000 0.000 0.210 616 K C 1.792 178.440 176.600 0.080 0.000 1.049 616 K CA 1.982 58.297 56.287 0.046 0.000 0.929 616 K CB -0.537 32.011 32.500 0.079 0.000 0.714 616 K HN 0.430 nan 8.250 nan 0.000 0.440 617 N N 0.340 119.006 118.700 -0.057 0.000 2.381 617 N HA -0.110 4.630 4.740 0.000 0.000 0.182 617 N C 1.433 176.945 175.510 0.003 0.000 1.025 617 N CA 0.787 53.822 53.050 -0.025 0.000 0.888 617 N CB -0.163 38.269 38.487 -0.093 0.000 0.965 617 N HN 0.182 nan 8.380 nan 0.000 0.438 618 L N -0.323 120.882 121.223 -0.031 0.000 2.095 618 L HA -0.018 4.323 4.340 0.000 0.000 0.204 618 L C 2.092 179.030 176.870 0.112 0.000 1.080 618 L CA 1.278 56.122 54.840 0.006 0.000 0.759 618 L CB -0.848 41.155 42.059 -0.092 0.000 0.914 618 L HN 0.078 nan 8.230 nan 0.000 0.439 619 Y N 0.521 120.841 120.300 0.033 0.000 2.114 619 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 619 Y C 2.439 178.443 175.900 0.173 0.000 1.143 619 Y CA 2.088 60.257 58.100 0.115 0.000 1.135 619 Y CB -0.113 38.456 38.460 0.182 0.000 0.980 619 Y HN 0.228 nan 8.280 nan 0.000 0.499 620 E N 0.605 120.921 120.200 0.194 0.000 2.160 620 E HA -0.235 4.115 4.350 0.000 0.000 0.195 620 E C 2.110 178.718 176.600 0.014 0.000 0.991 620 E CA 1.303 57.749 56.400 0.077 0.000 0.810 620 E CB -0.308 29.468 29.700 0.125 0.000 0.742 620 E HN 0.520 nan 8.360 nan 0.000 0.466 621 K N 0.625 121.050 120.400 0.042 0.000 2.057 621 K HA -0.089 4.231 4.320 0.000 0.000 0.206 621 K C 2.086 178.701 176.600 0.025 0.000 1.050 621 K CA 0.924 57.234 56.287 0.038 0.000 0.935 621 K CB 0.151 32.688 32.500 0.061 0.000 0.715 621 K HN -0.079 nan 8.250 nan 0.000 0.439 622 V N 1.526 121.473 119.914 0.054 0.000 2.379 622 V HA -0.199 3.922 4.120 0.000 0.000 0.245 622 V C 2.344 178.371 176.094 -0.112 0.000 1.044 622 V CA 1.754 64.088 62.300 0.056 0.000 1.036 622 V CB -0.391 31.578 31.823 0.244 0.000 0.664 622 V HN 0.392 nan 8.190 nan 0.000 0.453 623 K N 1.048 121.359 120.400 -0.147 0.000 2.063 623 K HA -0.221 4.099 4.320 0.000 0.000 0.208 623 K C 2.265 178.680 176.600 -0.309 0.000 1.048 623 K CA 1.998 58.045 56.287 -0.399 0.000 0.928 623 K CB -0.268 32.072 32.500 -0.267 0.000 0.713 623 K HN 0.608 nan 8.250 nan 0.000 0.442 624 S N -0.026 115.577 115.700 -0.161 0.000 2.474 624 S HA -0.116 4.354 4.470 0.000 0.000 0.235 624 S C 1.769 176.310 174.600 -0.099 0.000 0.997 624 S CA 0.668 58.804 58.200 -0.106 0.000 0.949 624 S CB -0.038 63.135 63.200 -0.045 0.000 0.766 624 S HN 0.406 nan 8.310 nan 0.000 0.517 625 Q N 0.719 120.438 119.800 -0.134 0.000 2.036 625 Q HA 0.190 4.531 4.340 0.000 0.000 0.195 625 Q C 2.295 178.196 176.000 -0.163 0.000 0.971 625 Q CA 1.148 56.894 55.803 -0.094 0.000 0.826 625 Q CB -0.303 28.372 28.738 -0.105 0.000 0.896 625 Q HN 0.514 nan 8.270 nan 0.000 0.449 626 L N 0.535 121.498 121.223 -0.434 0.000 1.994 626 L HA -0.229 4.111 4.340 0.000 0.000 0.208 626 L C 1.372 178.069 176.870 -0.289 0.000 1.071 626 L CA 1.383 55.901 54.840 -0.535 0.000 0.745 626 L CB -0.549 40.983 42.059 -0.878 0.000 0.892 626 L HN 0.281 nan 8.230 nan 0.000 0.431 627 K N -1.505 118.689 120.400 -0.344 0.000 10.650 627 K HA -0.294 4.026 4.320 0.000 0.000 0.497 627 K C 1.202 177.669 176.600 -0.222 0.000 0.451 627 K CA 2.037 58.191 56.287 -0.223 0.000 1.788 627 K CB -1.157 31.289 32.500 -0.090 0.000 0.796 627 K HN 0.264 nan 8.250 nan 0.000 1.210 628 N N 0.743 119.372 118.700 -0.118 0.000 2.250 628 N HA 0.048 4.788 4.740 0.000 0.000 0.190 628 N C 0.552 176.026 175.510 -0.061 0.000 1.116 628 N CA 0.407 53.423 53.050 -0.056 0.000 0.881 628 N CB 0.042 38.558 38.487 0.048 0.000 1.006 628 N HN 0.276 nan 8.380 nan 0.000 0.491 629 N N 1.053 119.706 118.700 -0.078 0.000 2.626 629 N HA 0.099 4.839 4.740 0.000 0.000 0.193 629 N C 0.027 175.237 175.510 -0.500 0.000 1.213 629 N CA 0.190 53.235 53.050 -0.008 0.000 0.914 629 N CB 0.259 38.938 38.487 0.321 0.000 0.994 629 N HN 0.247 nan 8.380 nan 0.000 0.447 630 A N -0.367 121.911 122.820 -0.904 0.000 2.544 630 A HA 0.526 4.847 4.320 0.000 0.000 0.291 630 A C -1.380 175.592 177.584 -1.020 0.000 1.055 630 A CA -1.090 50.226 52.037 -1.201 0.000 0.651 630 A CB 0.999 19.340 19.000 -1.099 0.000 1.296 630 A HN 0.175 nan 8.150 nan 0.000 0.431 631 K N 0.557 120.536 120.400 -0.701 0.000 2.259 631 K HA 0.684 5.005 4.320 0.000 0.000 0.249 631 K C -0.946 175.652 176.600 -0.004 0.000 0.942 631 K CA -0.579 55.543 56.287 -0.276 0.000 0.816 631 K CB 2.086 34.557 32.500 -0.048 0.000 1.155 631 K HN 0.554 nan 8.250 nan 0.000 0.428 632 E N 3.124 123.388 120.200 0.107 0.000 2.029 632 E HA 0.066 4.417 4.350 0.000 0.000 0.276 632 E C 0.243 176.949 176.600 0.176 0.000 1.163 632 E CA -0.157 56.427 56.400 0.306 0.000 0.909 632 E CB 0.266 30.152 29.700 0.310 0.000 1.046 632 E HN 0.482 nan 8.360 nan 0.000 0.406 633 I N 1.325 121.991 120.570 0.161 0.000 2.951 633 I HA 0.052 4.223 4.170 0.000 0.000 0.203 633 I C 1.272 177.443 176.117 0.089 0.000 1.047 633 I CA 0.459 61.822 61.300 0.105 0.000 1.399 633 I CB -0.133 37.922 38.000 0.091 0.000 1.246 633 I HN 0.427 nan 8.210 nan 0.000 0.411 634 G N -1.285 107.563 108.800 0.079 0.000 2.695 634 G HA2 0.294 4.254 3.960 0.000 0.000 0.290 634 G HA3 0.294 4.254 3.960 0.000 0.000 0.290 634 G C -0.572 174.374 174.900 0.077 0.000 1.410 634 G CA -0.510 44.633 45.100 0.071 0.000 0.844 634 G HN 0.503 nan 8.290 nan 0.000 0.478 635 N N -0.837 117.913 118.700 0.085 0.000 2.710 635 N HA -0.238 4.503 4.740 0.000 0.000 0.249 635 N C 1.181 176.728 175.510 0.061 0.000 1.059 635 N CA 1.085 54.175 53.050 0.067 0.000 0.720 635 N CB -0.570 37.953 38.487 0.059 0.000 0.983 635 N HN 2.007 nan 8.380 nan 0.000 0.544 636 G N -1.064 107.791 108.800 0.092 0.000 2.246 636 G HA2 -0.315 3.645 3.960 0.000 0.000 0.273 636 G HA3 -0.315 3.645 3.960 0.000 0.000 0.273 636 G C 0.095 175.011 174.900 0.027 0.000 1.055 636 G CA 0.303 45.443 45.100 0.067 0.000 0.851 636 G HN 0.499 nan 8.290 nan 0.000 0.500 637 C N -0.744 118.542 119.300 -0.024 0.000 2.454 637 C HA 0.812 5.272 4.460 0.000 0.000 0.336 637 C C 0.234 175.172 174.990 -0.087 0.000 1.189 637 C CA -0.734 58.255 59.018 -0.049 0.000 1.877 637 C CB 1.112 28.886 27.740 0.057 0.000 2.348 637 C HN 0.389 nan 8.230 nan 0.000 0.508 638 F N 1.388 121.394 119.950 0.093 0.000 2.460 638 F HA 0.322 4.849 4.527 0.000 0.000 0.341 638 F C 0.319 176.092 175.800 -0.044 0.000 1.130 638 F CA -0.448 57.516 58.000 -0.060 0.000 0.962 638 F CB 0.951 39.835 39.000 -0.194 0.000 1.171 638 F HN 0.604 nan 8.300 nan 0.000 0.436 639 E N 4.723 124.992 120.200 0.115 0.000 2.001 639 E HA 0.239 4.589 4.350 0.000 0.000 0.279 639 E C -0.707 175.880 176.600 -0.022 0.000 1.045 639 E CA -0.666 55.795 56.400 0.103 0.000 0.833 639 E CB 0.609 30.368 29.700 0.099 0.000 1.077 639 E HN 0.351 nan 8.360 nan 0.000 0.397 640 F N 2.644 122.535 119.950 -0.098 0.000 2.589 640 F HA -0.075 4.452 4.527 0.000 0.000 0.352 640 F C 1.044 176.802 175.800 -0.070 0.000 1.168 640 F CA 0.724 58.594 58.000 -0.217 0.000 1.353 640 F CB 0.329 39.165 39.000 -0.273 0.000 1.116 640 F HN 0.621 nan 8.300 nan 0.000 0.608 641 Y N -0.333 119.955 120.300 -0.020 0.000 2.441 641 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 641 Y C 2.025 177.978 175.900 0.088 0.000 1.118 641 Y CA 0.477 58.593 58.100 0.027 0.000 1.215 641 Y CB 0.004 38.478 38.460 0.023 0.000 1.118 641 Y HN 0.691 nan 8.280 nan 0.000 0.547 642 H N -1.489 117.811 119.070 0.383 0.000 2.548 642 H HA 0.203 4.760 4.556 0.000 0.000 0.265 642 H C -0.362 175.093 175.328 0.211 0.000 0.969 642 H CA -0.255 55.952 56.048 0.265 0.000 1.155 642 H CB -0.064 29.856 29.762 0.264 0.000 1.394 642 H HN -0.282 nan 8.280 nan 0.000 0.570 643 K N 0.215 120.726 120.400 0.184 0.000 6.739 643 K HA -0.151 4.169 4.320 0.000 0.000 0.734 643 K C -0.479 176.255 176.600 0.223 0.000 2.222 643 K CA 0.894 57.265 56.287 0.139 0.000 1.670 643 K CB -2.156 30.421 32.500 0.128 0.000 1.867 643 K HN 0.746 nan 8.250 nan 0.000 0.308 644 C N 1.294 120.583 119.300 -0.018 0.000 2.563 644 C HA 0.680 5.140 4.460 0.000 0.000 0.314 644 C C 0.497 175.442 174.990 -0.075 0.000 1.199 644 C CA -1.141 57.883 59.018 0.010 0.000 1.564 644 C CB 1.383 29.146 27.740 0.039 0.000 2.173 644 C HN 0.816 nan 8.230 nan 0.000 0.485 645 D N 1.706 122.095 120.400 -0.020 0.000 2.372 645 D HA 0.001 4.641 4.640 0.000 0.000 0.243 645 D C 0.776 177.068 176.300 -0.013 0.000 1.297 645 D CA -0.305 53.686 54.000 -0.014 0.000 0.958 645 D CB 0.231 41.028 40.800 -0.005 0.000 1.114 645 D HN 0.762 nan 8.370 nan 0.000 0.496 646 N N -0.721 117.989 118.700 0.016 0.000 2.223 646 N HA -0.171 4.570 4.740 0.000 0.000 0.185 646 N C 1.354 176.847 175.510 -0.029 0.000 1.016 646 N CA 0.504 53.570 53.050 0.027 0.000 0.863 646 N CB 0.060 38.581 38.487 0.055 0.000 0.983 646 N HN 0.454 nan 8.380 nan 0.000 0.429 647 E N 1.044 121.229 120.200 -0.024 0.000 2.204 647 E HA -0.133 4.218 4.350 0.000 0.000 0.194 647 E C 2.014 178.593 176.600 -0.035 0.000 0.989 647 E CA 0.393 56.773 56.400 -0.033 0.000 0.824 647 E CB -0.261 29.422 29.700 -0.028 0.000 0.756 647 E HN 0.319 nan 8.360 nan 0.000 0.477 648 C N 0.287 119.571 119.300 -0.028 0.000 2.486 648 C HA -0.028 4.432 4.460 0.000 0.000 0.279 648 C C 2.593 177.592 174.990 0.015 0.000 1.302 648 C CA 0.359 59.377 59.018 -0.000 0.000 1.720 648 C CB -0.827 26.923 27.740 0.017 0.000 2.030 648 C HN 0.367 nan 8.230 nan 0.000 0.490 649 M N 0.840 120.413 119.600 -0.046 0.000 2.108 649 M HA -0.161 4.319 4.480 0.000 0.000 0.257 649 M C 1.906 178.140 176.300 -0.109 0.000 1.071 649 M CA 1.890 57.145 55.300 -0.076 0.000 1.093 649 M CB -1.735 30.796 32.600 -0.114 0.000 1.345 649 M HN 0.481 nan 8.290 nan 0.000 0.403 650 E N 0.664 120.798 120.200 -0.111 0.000 2.204 650 E HA -0.115 4.235 4.350 0.000 0.000 0.195 650 E C 1.962 178.522 176.600 -0.066 0.000 0.990 650 E CA 1.616 57.947 56.400 -0.114 0.000 0.821 650 E CB -0.111 29.537 29.700 -0.087 0.000 0.750 650 E HN 0.575 nan 8.360 nan 0.000 0.477 651 S N -1.253 114.441 115.700 -0.010 0.000 2.402 651 S HA -0.091 4.380 4.470 0.000 0.000 0.229 651 S C 2.022 176.667 174.600 0.075 0.000 1.021 651 S CA 1.018 59.241 58.200 0.038 0.000 0.974 651 S CB -0.354 62.887 63.200 0.067 0.000 0.800 651 S HN 0.119 nan 8.310 nan 0.000 0.484 652 V N 2.327 122.278 119.914 0.063 0.000 2.379 652 V HA -0.047 4.073 4.120 0.000 0.000 0.245 652 V C 2.905 178.919 176.094 -0.133 0.000 1.044 652 V CA 1.715 64.022 62.300 0.013 0.000 1.036 652 V CB -0.743 31.099 31.823 0.032 0.000 0.664 652 V HN 0.452 nan 8.190 nan 0.000 0.453 653 R N 1.713 122.032 120.500 -0.303 0.000 2.081 653 R HA -0.163 4.178 4.340 0.000 0.000 0.235 653 R C 1.834 178.071 176.300 -0.106 0.000 1.131 653 R CA 1.860 57.674 56.100 -0.476 0.000 0.960 653 R CB -0.495 29.535 30.300 -0.450 0.000 0.856 653 R HN 0.795 nan 8.270 nan 0.000 0.436 654 N N -0.664 118.008 118.700 -0.046 0.000 2.336 654 N HA 0.051 4.791 4.740 0.000 0.000 0.189 654 N C 0.612 176.146 175.510 0.040 0.000 1.113 654 N CA 0.667 53.727 53.050 0.016 0.000 0.858 654 N CB 0.673 39.164 38.487 0.007 0.000 0.970 654 N HN 0.228 nan 8.380 nan 0.000 0.471 655 G N -0.643 108.185 108.800 0.047 0.000 2.225 655 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 655 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 655 G C 0.637 175.579 174.900 0.070 0.000 1.060 655 G CA 0.932 46.072 45.100 0.067 0.000 0.833 655 G HN 0.644 nan 8.290 nan 0.000 0.498 656 T N -4.709 109.893 114.554 0.080 0.000 3.286 656 T HA 0.298 4.649 4.350 0.000 0.000 0.237 656 T C 1.495 176.273 174.700 0.131 0.000 0.969 656 T CA 0.973 63.114 62.100 0.069 0.000 1.298 656 T CB 0.131 69.013 68.868 0.024 0.000 1.053 656 T HN 1.449 nan 8.240 nan 0.000 0.402 657 Y N 2.693 122.976 120.300 -0.029 0.000 2.687 657 Y HA -0.421 4.129 4.550 0.000 0.000 0.481 657 Y C -0.572 175.270 175.900 -0.096 0.000 1.032 657 Y CA 2.448 60.532 58.100 -0.026 0.000 3.072 657 Y CB -1.635 36.846 38.460 0.035 0.000 1.028 657 Y HN 0.718 nan 8.280 nan 0.000 0.593 658 D N -1.698 118.650 120.400 -0.086 0.000 5.989 658 D HA -0.105 4.535 4.640 0.000 0.000 0.236 658 D C -1.060 175.012 176.300 -0.380 0.000 1.693 658 D CA 1.514 55.404 54.000 -0.183 0.000 1.470 658 D CB -1.286 39.378 40.800 -0.226 0.000 0.653 658 D HN 0.679 nan 8.370 nan 0.000 0.358 659 Y N -1.500 118.731 120.300 -0.115 0.000 3.725 659 Y HA -0.014 4.537 4.550 0.000 0.000 0.250 659 Y C -2.406 173.554 175.900 0.100 0.000 2.080 659 Y CA -1.447 56.607 58.100 -0.077 0.000 1.736 659 Y CB -0.180 38.138 38.460 -0.237 0.000 1.735 659 Y HN 0.242 nan 8.280 nan 0.000 0.533 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.191 63.100 0.152 0.000 0.800 660 P CB 0.000 31.758 31.700 0.096 0.000 0.726