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_J 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 0.000 174.879 174.900 -0.035 0.000 0.946 501 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 502 L N 0.730 121.915 121.223 -0.064 0.000 2.191 502 L HA 0.220 4.559 4.340 -0.000 0.000 0.212 502 L C 2.008 178.589 176.870 -0.481 0.000 1.103 502 L CA 1.631 56.292 54.840 -0.300 0.000 0.769 502 L CB -0.624 41.169 42.059 -0.444 0.000 0.908 502 L HN 0.599 nan 8.230 nan 0.000 0.438 503 F N -1.501 118.438 119.950 -0.017 0.000 2.695 503 F HA 0.377 4.903 4.527 -0.000 0.000 0.303 503 F C 1.877 177.687 175.800 0.017 0.000 1.091 503 F CA 0.429 58.428 58.000 -0.003 0.000 1.300 503 F CB -0.172 38.818 39.000 -0.017 0.000 1.071 503 F HN 0.100 nan 8.300 nan 0.000 0.578 504 G N 0.408 109.268 108.800 0.101 0.000 2.245 504 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.264 504 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.264 504 G C 1.321 176.190 174.900 -0.052 0.000 0.985 504 G CA 0.566 45.716 45.100 0.084 0.000 0.625 504 G HN 0.560 nan 8.290 nan 0.000 0.536 505 A N 0.510 123.218 122.820 -0.187 0.000 1.833 505 A HA 0.559 4.879 4.320 -0.000 0.000 0.215 505 A C 1.351 178.603 177.584 -0.553 0.000 1.275 505 A CA 1.023 52.656 52.037 -0.674 0.000 0.602 505 A CB -0.382 18.337 19.000 -0.469 0.000 0.929 505 A HN 0.890 nan 8.150 nan 0.000 0.462 506 I N -0.055 120.313 120.570 -0.336 0.000 2.741 506 I HA 0.120 4.290 4.170 -0.000 0.000 0.288 506 I C 1.371 177.366 176.117 -0.202 0.000 1.192 506 I CA 0.787 61.930 61.300 -0.262 0.000 1.426 506 I CB 0.249 38.144 38.000 -0.176 0.000 1.367 506 I HN 0.721 nan 8.210 nan 0.000 0.563 507 A N 4.220 126.922 122.820 -0.197 0.000 2.829 507 A HA -0.195 4.125 4.320 -0.000 0.000 0.267 507 A C 1.071 178.578 177.584 -0.129 0.000 1.370 507 A CA 1.240 53.195 52.037 -0.136 0.000 0.900 507 A CB -2.158 16.786 19.000 -0.095 0.000 1.044 507 A HN 1.022 nan 8.150 nan 0.000 0.691 508 G N -1.095 107.588 108.800 -0.195 0.000 3.157 508 G HA2 0.469 4.429 3.960 -0.000 0.000 0.206 508 G HA3 0.469 4.429 3.960 -0.000 0.000 0.206 508 G C 0.732 175.561 174.900 -0.119 0.000 1.903 508 G CA 0.299 45.315 45.100 -0.140 0.000 0.771 508 G HN 1.103 nan 8.290 nan 0.000 0.750 509 F N 0.119 119.992 119.950 -0.128 0.000 2.661 509 F HA 0.474 5.001 4.527 -0.000 0.000 0.298 509 F C 0.769 176.465 175.800 -0.173 0.000 1.137 509 F CA -0.241 57.669 58.000 -0.151 0.000 1.454 509 F CB -0.084 38.803 39.000 -0.189 0.000 1.103 509 F HN -0.118 nan 8.300 nan 0.000 0.577 510 I N 1.767 121.988 120.570 -0.582 0.000 2.523 510 I HA 0.150 4.320 4.170 -0.000 0.000 0.281 510 I C 0.637 176.581 176.117 -0.290 0.000 1.126 510 I CA -0.273 60.771 61.300 -0.428 0.000 1.187 510 I CB 0.522 38.145 38.000 -0.627 0.000 1.478 510 I HN 0.146 nan 8.210 nan 0.000 0.522 511 E N 3.081 123.188 120.200 -0.154 0.000 2.208 511 E HA -0.176 4.174 4.350 -0.000 0.000 0.202 511 E C 1.137 177.675 176.600 -0.104 0.000 1.014 511 E CA 1.105 57.443 56.400 -0.103 0.000 0.819 511 E CB 0.113 29.788 29.700 -0.042 0.000 0.735 511 E HN 0.770 nan 8.360 nan 0.000 0.469 512 G N -0.987 107.742 108.800 -0.118 0.000 2.727 512 G HA2 0.547 4.507 3.960 -0.000 0.000 0.289 512 G HA3 0.547 4.507 3.960 -0.000 0.000 0.289 512 G C -0.866 173.914 174.900 -0.200 0.000 1.418 512 G CA -0.376 44.660 45.100 -0.107 0.000 0.818 512 G HN 0.163 nan 8.290 nan 0.000 0.486 513 G N -1.483 107.232 108.800 -0.142 0.000 2.461 513 G HA2 0.528 4.488 3.960 -0.000 0.000 0.329 513 G HA3 0.528 4.488 3.960 -0.000 0.000 0.329 513 G C -1.080 173.824 174.900 0.007 0.000 1.170 513 G CA -0.596 44.387 45.100 -0.194 0.000 0.935 513 G HN 0.399 nan 8.290 nan 0.000 0.492 514 W N 1.652 122.970 121.300 0.030 0.000 2.278 514 W HA 0.311 4.971 4.660 -0.000 0.000 0.317 514 W C 1.278 177.731 176.519 -0.109 0.000 1.030 514 W CA -1.012 56.335 57.345 0.004 0.000 1.334 514 W CB 0.425 29.926 29.460 0.068 0.000 1.215 514 W HN 0.721 nan 8.180 nan 0.000 0.405 515 T N -1.358 113.266 114.554 0.117 0.000 3.007 515 T HA -0.096 4.253 4.350 -0.000 0.000 0.270 515 T C 1.925 176.569 174.700 -0.093 0.000 1.107 515 T CA 1.439 63.549 62.100 0.016 0.000 1.118 515 T CB -0.004 68.878 68.868 0.024 0.000 0.889 515 T HN 0.415 nan 8.240 nan 0.000 0.506 516 G N 0.873 109.527 108.800 -0.243 0.000 2.422 516 G HA2 0.062 4.022 3.960 -0.000 0.000 0.218 516 G HA3 0.062 4.022 3.960 -0.000 0.000 0.218 516 G C 0.629 175.074 174.900 -0.758 0.000 1.140 516 G CA 0.009 44.739 45.100 -0.616 0.000 0.775 516 G HN 0.588 nan 8.290 nan 0.000 0.545 517 M N 1.930 121.179 119.600 -0.585 0.000 2.143 517 M HA 0.419 4.899 4.480 -0.000 0.000 0.348 517 M C 0.433 176.693 176.300 -0.067 0.000 1.375 517 M CA -0.164 55.011 55.300 -0.209 0.000 1.124 517 M CB 0.535 33.240 32.600 0.175 0.000 1.669 517 M HN 0.241 nan 8.290 nan 0.000 0.469 518 I N 0.747 121.284 120.570 -0.055 0.000 3.817 518 I HA 0.320 4.490 4.170 -0.000 0.000 0.325 518 I C -0.363 175.728 176.117 -0.042 0.000 1.550 518 I CA -0.440 60.834 61.300 -0.043 0.000 1.100 518 I CB 0.211 38.182 38.000 -0.049 0.000 1.216 518 I HN 0.499 nan 8.210 nan 0.000 0.481 519 D N 1.812 122.198 120.400 -0.022 0.000 2.392 519 D HA 0.332 4.972 4.640 -0.000 0.000 0.206 519 D C 1.044 177.290 176.300 -0.090 0.000 1.046 519 D CA 0.758 54.737 54.000 -0.035 0.000 0.865 519 D CB 1.673 42.481 40.800 0.015 0.000 0.969 519 D HN 0.586 nan 8.370 nan 0.000 0.509 520 G N -0.645 108.093 108.800 -0.105 0.000 2.428 520 G HA2 0.118 4.078 3.960 -0.000 0.000 0.305 520 G HA3 0.118 4.078 3.960 -0.000 0.000 0.305 520 G C -0.928 173.866 174.900 -0.176 0.000 1.260 520 G CA -0.585 44.374 45.100 -0.235 0.000 0.853 520 G HN -0.074 nan 8.290 nan 0.000 0.480 521 W N -0.197 120.878 121.300 -0.375 0.000 2.630 521 W HA 0.353 5.013 4.660 -0.000 0.000 0.271 521 W C 0.172 176.459 176.519 -0.385 0.000 1.244 521 W CA 0.219 57.247 57.345 -0.529 0.000 1.353 521 W CB -0.280 28.615 29.460 -0.941 0.000 1.080 521 W HN 0.316 nan 8.180 nan 0.000 0.594 522 Y N -0.402 119.985 120.300 0.146 0.000 2.446 522 Y HA 0.713 5.263 4.550 -0.000 0.000 0.345 522 Y C 0.751 176.666 175.900 0.025 0.000 0.984 522 Y CA -0.821 57.289 58.100 0.017 0.000 1.058 522 Y CB 1.788 40.236 38.460 -0.021 0.000 1.220 522 Y HN -0.178 nan 8.280 nan 0.000 0.455 523 G N 0.641 109.529 108.800 0.147 0.000 2.570 523 G HA2 0.551 4.511 3.960 -0.000 0.000 0.310 523 G HA3 0.551 4.511 3.960 -0.000 0.000 0.310 523 G C -2.467 172.503 174.900 0.117 0.000 1.266 523 G CA -0.858 44.337 45.100 0.159 0.000 0.825 523 G HN 0.393 nan 8.290 nan 0.000 0.483 524 Y N -0.316 120.279 120.300 0.490 0.000 2.462 524 Y HA 0.599 5.149 4.550 -0.000 0.000 0.346 524 Y C -0.209 175.876 175.900 0.309 0.000 0.976 524 Y CA -1.150 57.232 58.100 0.470 0.000 1.044 524 Y CB 2.028 40.661 38.460 0.288 0.000 1.230 524 Y HN 0.577 nan 8.280 nan 0.000 0.455 525 H N 2.470 121.672 119.070 0.218 0.000 2.517 525 H HA 0.235 4.791 4.556 -0.000 0.000 0.317 525 H C -1.280 174.012 175.328 -0.059 0.000 1.080 525 H CA -0.604 55.236 56.048 -0.347 0.000 1.301 525 H CB 0.653 29.924 29.762 -0.819 0.000 1.425 525 H HN 0.879 nan 8.280 nan 0.000 0.471 526 H N 3.764 122.735 119.070 -0.165 0.000 2.489 526 H HA 0.286 4.842 4.556 -0.000 0.000 0.322 526 H C -0.683 174.681 175.328 0.061 0.000 1.091 526 H CA -0.318 55.723 56.048 -0.012 0.000 1.291 526 H CB 0.713 30.413 29.762 -0.103 0.000 1.436 526 H HN 0.635 nan 8.280 nan 0.000 0.480 527 Q N 4.835 124.378 119.800 -0.428 0.000 3.147 527 Q HA 0.210 4.549 4.340 -0.000 0.000 0.224 527 Q C -1.546 174.228 176.000 -0.377 0.000 0.901 527 Q CA -0.565 55.037 55.803 -0.336 0.000 0.729 527 Q CB 0.438 29.117 28.738 -0.099 0.000 1.363 527 Q HN 0.805 nan 8.270 nan 0.000 0.467 528 N N 0.473 118.858 118.700 -0.525 0.000 2.906 528 N HA 0.268 5.008 4.740 -0.000 0.000 0.327 528 N C 0.334 175.772 175.510 -0.121 0.000 1.344 528 N CA -0.312 52.585 53.050 -0.255 0.000 0.823 528 N CB 1.292 39.686 38.487 -0.155 0.000 1.351 528 N HN 0.371 nan 8.380 nan 0.000 0.604 529 E N -0.559 119.610 120.200 -0.051 0.000 2.299 529 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 529 E C 0.854 177.448 176.600 -0.009 0.000 0.998 529 E CA 0.648 57.034 56.400 -0.023 0.000 0.851 529 E CB 0.139 29.835 29.700 -0.005 0.000 0.795 529 E HN 0.516 nan 8.360 nan 0.000 0.492 530 Q N -0.028 119.777 119.800 0.009 0.000 2.432 530 Q HA 0.123 4.463 4.340 -0.000 0.000 0.205 530 Q C 0.637 176.659 176.000 0.037 0.000 0.945 530 Q CA 0.475 56.298 55.803 0.033 0.000 0.924 530 Q CB 0.833 29.609 28.738 0.063 0.000 1.016 530 Q HN 0.184 nan 8.270 nan 0.000 0.503 531 G N -0.631 108.173 108.800 0.005 0.000 2.361 531 G HA2 0.030 3.990 3.960 -0.000 0.000 0.331 531 G HA3 0.030 3.990 3.960 -0.000 0.000 0.331 531 G C -0.981 173.872 174.900 -0.078 0.000 1.324 531 G CA -0.658 44.439 45.100 -0.006 0.000 0.984 531 G HN 0.035 nan 8.290 nan 0.000 0.586 532 S N -1.540 114.130 115.700 -0.050 0.000 2.721 532 S HA 1.039 5.509 4.470 -0.000 0.000 0.296 532 S C 0.567 175.143 174.600 -0.040 0.000 1.093 532 S CA 0.646 58.782 58.200 -0.107 0.000 0.959 532 S CB 1.345 64.502 63.200 -0.072 0.000 1.301 532 S HN 2.584 nan 8.310 nan 0.000 0.550 533 G N -0.668 107.947 108.800 -0.308 0.000 2.361 533 G HA2 0.277 4.237 3.960 -0.000 0.000 0.331 533 G HA3 0.277 4.237 3.960 -0.000 0.000 0.331 533 G C -2.227 172.276 174.900 -0.660 0.000 1.324 533 G CA -0.920 43.978 45.100 -0.336 0.000 0.984 533 G HN 0.441 nan 8.290 nan 0.000 0.586 534 Y N -0.532 119.615 120.300 -0.255 0.000 2.675 534 Y HA 0.860 5.410 4.550 -0.000 0.000 0.328 534 Y C 0.695 176.584 175.900 -0.019 0.000 1.092 534 Y CA -0.095 57.895 58.100 -0.184 0.000 1.190 534 Y CB 2.380 40.753 38.460 -0.144 0.000 1.350 534 Y HN 1.605 nan 8.280 nan 0.000 0.525 535 A N 0.334 123.326 122.820 0.287 0.000 2.549 535 A HA 0.663 4.983 4.320 -0.000 0.000 0.306 535 A C -1.421 176.365 177.584 0.336 0.000 1.053 535 A CA -0.302 51.873 52.037 0.231 0.000 0.892 535 A CB -0.199 18.887 19.000 0.143 0.000 1.329 535 A HN 1.035 nan 8.150 nan 0.000 0.388 536 A N 1.367 124.330 122.820 0.237 0.000 2.304 536 A HA 0.610 4.930 4.320 -0.000 0.000 0.271 536 A C -0.010 177.730 177.584 0.259 0.000 1.091 536 A CA 0.014 52.185 52.037 0.223 0.000 0.812 536 A CB 0.336 19.397 19.000 0.101 0.000 1.056 536 A HN 0.851 nan 8.150 nan 0.000 0.489 537 D N 1.032 121.586 120.400 0.257 0.000 2.500 537 D HA 0.174 4.814 4.640 -0.000 0.000 0.219 537 D C 1.103 177.507 176.300 0.174 0.000 1.137 537 D CA -0.203 53.976 54.000 0.298 0.000 0.946 537 D CB 0.428 41.396 40.800 0.280 0.000 1.022 537 D HN 0.387 nan 8.370 nan 0.000 0.518 538 Q N 2.338 122.211 119.800 0.121 0.000 2.118 538 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 538 Q C 1.515 177.561 176.000 0.076 0.000 0.998 538 Q CA 1.431 57.271 55.803 0.062 0.000 0.872 538 Q CB -0.274 28.490 28.738 0.043 0.000 0.925 538 Q HN 0.405 nan 8.270 nan 0.000 0.414 539 K N 0.562 121.025 120.400 0.105 0.000 1.988 539 K HA -0.131 4.189 4.320 -0.000 0.000 0.221 539 K C 2.277 178.956 176.600 0.132 0.000 1.053 539 K CA 2.152 58.502 56.287 0.105 0.000 0.959 539 K CB -0.587 31.980 32.500 0.111 0.000 0.728 539 K HN 0.080 nan 8.250 nan 0.000 0.447 540 S N -0.431 115.376 115.700 0.178 0.000 2.359 540 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 540 S C 2.009 176.813 174.600 0.341 0.000 1.035 540 S CA 1.839 60.196 58.200 0.261 0.000 1.018 540 S CB -0.643 62.745 63.200 0.313 0.000 0.876 540 S HN 0.514 nan 8.310 nan 0.000 0.448 541 T N 1.519 116.201 114.554 0.213 0.000 2.720 541 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 541 T C 1.974 176.678 174.700 0.007 0.000 1.037 541 T CA 1.560 63.648 62.100 -0.018 0.000 1.144 541 T CB -0.328 68.435 68.868 -0.174 0.000 0.864 541 T HN 0.242 nan 8.240 nan 0.000 0.444 542 Q N 1.522 121.342 119.800 0.032 0.000 2.046 542 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 542 Q C 2.220 178.281 176.000 0.102 0.000 0.975 542 Q CA 1.486 57.304 55.803 0.026 0.000 0.836 542 Q CB -0.539 28.214 28.738 0.026 0.000 0.896 542 Q HN 0.393 nan 8.270 nan 0.000 0.428 543 N N -0.075 118.714 118.700 0.149 0.000 2.104 543 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 543 N C 1.503 177.196 175.510 0.305 0.000 1.024 543 N CA 1.493 54.658 53.050 0.191 0.000 0.853 543 N CB -0.373 38.222 38.487 0.179 0.000 1.008 543 N HN 0.385 nan 8.380 nan 0.000 0.424 544 A N 1.299 124.352 122.820 0.389 0.000 1.933 544 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 544 A C 2.337 180.301 177.584 0.634 0.000 1.175 544 A CA 0.833 53.239 52.037 0.615 0.000 0.628 544 A CB -0.550 18.879 19.000 0.715 0.000 0.814 544 A HN 0.201 nan 8.150 nan 0.000 0.444 545 I N 0.052 120.857 120.570 0.392 0.000 2.252 545 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 545 I C 2.012 178.241 176.117 0.187 0.000 1.102 545 I CA 1.095 62.535 61.300 0.233 0.000 1.385 545 I CB -0.472 37.490 38.000 -0.063 0.000 1.064 545 I HN 0.303 nan 8.210 nan 0.000 0.414 546 N N 1.226 120.017 118.700 0.150 0.000 2.166 546 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 546 N C 1.880 177.449 175.510 0.098 0.000 1.019 546 N CA 1.639 54.751 53.050 0.103 0.000 0.856 546 N CB -0.726 37.813 38.487 0.088 0.000 0.993 546 N HN 0.422 nan 8.380 nan 0.000 0.426 547 G N 1.512 110.397 108.800 0.140 0.000 2.404 547 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 547 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 547 G C 1.444 176.320 174.900 -0.039 0.000 1.174 547 G CA 0.244 45.354 45.100 0.018 0.000 0.780 547 G HN 0.145 nan 8.290 nan 0.000 0.537 548 I N 1.545 122.167 120.570 0.086 0.000 2.315 548 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 548 I C 2.864 179.026 176.117 0.076 0.000 1.117 548 I CA 1.232 62.577 61.300 0.074 0.000 1.404 548 I CB -1.517 36.628 38.000 0.242 0.000 1.071 548 I HN 0.093 nan 8.210 nan 0.000 0.419 549 T N 0.863 115.479 114.554 0.103 0.000 2.708 549 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 549 T C 1.763 176.482 174.700 0.031 0.000 1.037 549 T CA 1.976 64.117 62.100 0.068 0.000 1.146 549 T CB -0.419 68.486 68.868 0.061 0.000 0.865 549 T HN 0.299 nan 8.240 nan 0.000 0.435 550 N N 0.770 119.481 118.700 0.018 0.000 2.223 550 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 550 N C 1.778 177.279 175.510 -0.016 0.000 1.016 550 N CA 1.080 54.130 53.050 -0.001 0.000 0.863 550 N CB -0.062 38.420 38.487 -0.008 0.000 0.983 550 N HN 0.355 nan 8.380 nan 0.000 0.429 551 K N -0.042 120.338 120.400 -0.033 0.000 2.001 551 K HA -0.068 4.251 4.320 -0.000 0.000 0.208 551 K C 1.659 178.247 176.600 -0.019 0.000 1.048 551 K CA 1.306 57.566 56.287 -0.046 0.000 0.932 551 K CB -0.225 32.224 32.500 -0.086 0.000 0.715 551 K HN 0.016 nan 8.250 nan 0.000 0.437 552 V N 2.419 122.332 119.914 -0.002 0.000 2.407 552 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 552 V C 2.004 178.100 176.094 0.004 0.000 1.055 552 V CA 1.878 64.183 62.300 0.008 0.000 1.049 552 V CB -0.692 31.146 31.823 0.025 0.000 0.662 552 V HN 0.412 nan 8.190 nan 0.000 0.455 553 N N 0.073 118.776 118.700 0.004 0.000 2.188 553 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 553 N C 2.104 177.614 175.510 -0.002 0.000 1.018 553 N CA 1.643 54.694 53.050 0.002 0.000 0.858 553 N CB -0.282 38.207 38.487 0.003 0.000 0.989 553 N HN 0.410 nan 8.380 nan 0.000 0.426 554 S N 0.103 115.801 115.700 -0.003 0.000 2.368 554 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 554 S C 2.225 176.827 174.600 0.004 0.000 1.029 554 S CA 0.596 58.795 58.200 -0.001 0.000 0.988 554 S CB -0.195 63.002 63.200 -0.006 0.000 0.838 554 S HN 0.071 nan 8.310 nan 0.000 0.462 555 V N 2.288 122.203 119.914 0.003 0.000 2.332 555 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 555 V C 2.053 178.150 176.094 0.004 0.000 1.055 555 V CA 1.550 63.856 62.300 0.010 0.000 1.038 555 V CB -0.688 31.140 31.823 0.007 0.000 0.651 555 V HN 0.452 nan 8.190 nan 0.000 0.450 556 I N -0.284 120.284 120.570 -0.005 0.000 2.252 556 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 556 I C 2.543 178.646 176.117 -0.023 0.000 1.102 556 I CA 1.561 62.851 61.300 -0.017 0.000 1.385 556 I CB -0.400 37.590 38.000 -0.017 0.000 1.064 556 I HN 0.351 nan 8.210 nan 0.000 0.414 557 E N 0.777 120.970 120.200 -0.012 0.000 2.110 557 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 557 E C 2.040 178.637 176.600 -0.006 0.000 0.988 557 E CA 0.876 57.270 56.400 -0.010 0.000 0.804 557 E CB 0.097 29.796 29.700 -0.002 0.000 0.745 557 E HN 0.243 nan 8.360 nan 0.000 0.458 558 K N -0.073 120.331 120.400 0.008 0.000 2.209 558 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 558 K C 0.737 177.343 176.600 0.010 0.000 1.048 558 K CA 0.653 56.958 56.287 0.029 0.000 0.940 558 K CB 0.101 32.635 32.500 0.057 0.000 0.729 558 K HN 0.164 nan 8.250 nan 0.000 0.451 559 M N 2.787 122.364 119.600 -0.038 0.000 3.396 559 M HA 0.090 4.570 4.480 -0.000 0.000 0.255 559 M C -0.478 175.734 176.300 -0.146 0.000 1.398 559 M CA -0.556 54.664 55.300 -0.132 0.000 1.554 559 M CB -0.891 31.621 32.600 -0.146 0.000 1.070 559 M HN -0.043 nan 8.290 nan 0.000 0.587 560 N N 1.999 120.632 118.700 -0.111 0.000 2.239 560 N HA 0.041 4.781 4.740 -0.000 0.000 0.225 560 N C 0.419 175.830 175.510 -0.165 0.000 1.283 560 N CA 0.223 53.218 53.050 -0.091 0.000 0.868 560 N CB 0.927 39.400 38.487 -0.023 0.000 1.098 560 N HN 0.581 nan 8.380 nan 0.000 0.436 561 I N -1.535 118.917 120.570 -0.195 0.000 2.710 561 I HA 0.023 4.193 4.170 -0.000 0.000 0.286 561 I C 0.550 176.408 176.117 -0.431 0.000 1.181 561 I CA -0.501 60.588 61.300 -0.352 0.000 1.430 561 I CB 0.285 37.989 38.000 -0.493 0.000 1.367 561 I HN 0.315 nan 8.210 nan 0.000 0.577 562 Q N 5.590 125.163 119.800 -0.379 0.000 2.307 562 Q HA 0.403 4.743 4.340 -0.000 0.000 0.259 562 Q C -1.490 174.322 176.000 -0.314 0.000 0.998 562 Q CA 0.101 55.744 55.803 -0.266 0.000 0.923 562 Q CB 0.534 29.149 28.738 -0.205 0.000 1.196 562 Q HN 0.560 nan 8.270 nan 0.000 0.416 563 F N 0.837 120.747 119.950 -0.067 0.000 2.364 563 F HA 0.343 4.870 4.527 -0.000 0.000 0.316 563 F C 1.080 176.859 175.800 -0.035 0.000 1.133 563 F CA -0.679 57.294 58.000 -0.045 0.000 1.051 563 F CB 0.546 39.523 39.000 -0.038 0.000 1.342 563 F HN 0.305 nan 8.300 nan 0.000 0.507 564 T N 1.955 116.632 114.554 0.204 0.000 2.718 564 T HA 0.291 4.641 4.350 -0.000 0.000 0.265 564 T C -0.257 174.491 174.700 0.081 0.000 1.014 564 T CA 0.453 62.614 62.100 0.102 0.000 1.172 564 T CB -0.579 68.341 68.868 0.086 0.000 1.007 564 T HN 0.668 nan 8.240 nan 0.000 0.500 565 A N 3.717 126.570 122.820 0.054 0.000 2.414 565 A HA 0.691 5.011 4.320 -0.000 0.000 0.286 565 A C -0.172 177.438 177.584 0.044 0.000 1.073 565 A CA -0.774 51.295 52.037 0.053 0.000 0.727 565 A CB 1.099 20.129 19.000 0.050 0.000 1.215 565 A HN 0.950 nan 8.150 nan 0.000 0.430 566 V N -0.119 119.822 119.914 0.044 0.000 3.156 566 V HA 1.032 5.152 4.120 -0.000 0.000 0.310 566 V C 0.485 176.604 176.094 0.041 0.000 1.234 566 V CA -0.303 62.018 62.300 0.035 0.000 1.065 566 V CB 1.141 32.976 31.823 0.020 0.000 1.088 566 V HN 1.400 nan 8.190 nan 0.000 0.451 567 G N 0.233 109.054 108.800 0.034 0.000 2.562 567 G HA2 0.614 4.574 3.960 -0.000 0.000 0.275 567 G HA3 0.614 4.574 3.960 -0.000 0.000 0.275 567 G C -0.692 174.204 174.900 -0.007 0.000 1.196 567 G CA -0.751 44.373 45.100 0.040 0.000 0.908 567 G HN 0.892 nan 8.290 nan 0.000 0.524 568 K N -0.300 120.078 120.400 -0.036 0.000 2.400 568 K HA 0.426 4.746 4.320 -0.000 0.000 0.246 568 K C -0.688 175.689 176.600 -0.371 0.000 0.995 568 K CA -0.691 55.457 56.287 -0.231 0.000 0.840 568 K CB 2.567 34.859 32.500 -0.347 0.000 1.293 568 K HN 0.508 nan 8.250 nan 0.000 0.445 569 E N 0.890 120.782 120.200 -0.513 0.000 2.212 569 E HA 0.466 4.816 4.350 -0.000 0.000 0.270 569 E C -1.192 174.954 176.600 -0.757 0.000 0.956 569 E CA -0.688 55.468 56.400 -0.406 0.000 0.825 569 E CB 1.318 30.909 29.700 -0.181 0.000 1.167 569 E HN 0.239 nan 8.360 nan 0.000 0.400 570 F N 1.192 121.148 119.950 0.009 0.000 2.569 570 F HA 0.181 4.708 4.527 -0.000 0.000 0.312 570 F C 0.310 176.114 175.800 0.006 0.000 1.109 570 F CA -1.187 56.818 58.000 0.008 0.000 0.919 570 F CB 1.253 40.258 39.000 0.008 0.000 1.211 570 F HN 0.387 nan 8.300 nan 0.000 0.446 571 N N 1.519 120.315 118.700 0.161 0.000 2.317 571 N HA 0.141 4.881 4.740 -0.000 0.000 0.245 571 N C 0.763 176.333 175.510 0.100 0.000 1.294 571 N CA -0.581 52.527 53.050 0.097 0.000 0.924 571 N CB 0.475 38.998 38.487 0.060 0.000 1.186 571 N HN 0.713 nan 8.380 nan 0.000 0.495 572 K N -0.589 119.849 120.400 0.063 0.000 2.360 572 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 572 K C 0.594 177.216 176.600 0.038 0.000 1.046 572 K CA 1.274 57.589 56.287 0.047 0.000 0.940 572 K CB -0.411 32.108 32.500 0.032 0.000 0.748 572 K HN 0.533 nan 8.250 nan 0.000 0.465 573 L N 1.231 122.479 121.223 0.043 0.000 2.872 573 L HA 0.189 4.529 4.340 -0.000 0.000 0.245 573 L C 0.115 177.006 176.870 0.035 0.000 1.211 573 L CA 0.006 54.865 54.840 0.031 0.000 1.013 573 L CB 0.282 42.357 42.059 0.027 0.000 1.326 573 L HN 0.177 nan 8.230 nan 0.000 0.525 574 E N -0.535 119.696 120.200 0.052 0.000 3.157 574 E HA 0.024 4.374 4.350 -0.000 0.000 0.203 574 E C 0.869 177.443 176.600 -0.044 0.000 0.982 574 E CA -0.160 56.267 56.400 0.044 0.000 1.217 574 E CB 0.817 30.616 29.700 0.165 0.000 1.123 574 E HN 0.014 nan 8.360 nan 0.000 0.457 575 K N 1.302 121.675 120.400 -0.044 0.000 2.097 575 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 575 K C 1.780 178.296 176.600 -0.140 0.000 1.049 575 K CA 1.375 57.611 56.287 -0.085 0.000 0.933 575 K CB 0.164 32.636 32.500 -0.045 0.000 0.717 575 K HN 0.059 nan 8.250 nan 0.000 0.442 576 R N -0.550 119.883 120.500 -0.112 0.000 2.066 576 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 576 R C 2.453 178.643 176.300 -0.183 0.000 1.131 576 R CA 1.817 57.846 56.100 -0.117 0.000 0.955 576 R CB -0.327 29.929 30.300 -0.073 0.000 0.851 576 R HN 0.276 nan 8.270 nan 0.000 0.432 577 M N 0.790 120.259 119.600 -0.218 0.000 2.117 577 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 577 M C 2.210 178.090 176.300 -0.699 0.000 1.065 577 M CA 1.701 56.817 55.300 -0.306 0.000 1.114 577 M CB -0.027 32.478 32.600 -0.158 0.000 1.361 577 M HN 0.130 nan 8.290 nan 0.000 0.408 578 E N 0.054 119.652 120.200 -1.003 0.000 2.077 578 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 578 E C 1.458 177.759 176.600 -0.498 0.000 0.989 578 E CA 1.440 57.108 56.400 -1.219 0.000 0.800 578 E CB -0.006 29.279 29.700 -0.691 0.000 0.746 578 E HN 0.530 nan 8.360 nan 0.000 0.452 579 N N 0.742 119.256 118.700 -0.311 0.000 2.309 579 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 579 N C 1.834 177.252 175.510 -0.153 0.000 1.018 579 N CA 0.492 53.436 53.050 -0.176 0.000 0.876 579 N CB -0.189 38.223 38.487 -0.125 0.000 0.972 579 N HN 0.273 nan 8.380 nan 0.000 0.434 580 L N 0.749 121.864 121.223 -0.180 0.000 2.005 580 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 580 L C 1.990 178.801 176.870 -0.098 0.000 1.072 580 L CA 1.339 56.105 54.840 -0.123 0.000 0.744 580 L CB -0.362 41.633 42.059 -0.107 0.000 0.895 580 L HN 0.112 nan 8.230 nan 0.000 0.433 581 N N 0.478 119.109 118.700 -0.116 0.000 2.094 581 N HA -0.291 4.449 4.740 -0.000 0.000 0.191 581 N C 1.632 177.146 175.510 0.006 0.000 1.023 581 N CA 1.914 54.965 53.050 0.001 0.000 0.857 581 N CB -0.190 38.364 38.487 0.112 0.000 1.013 581 N HN 0.272 nan 8.380 nan 0.000 0.426 582 N N 0.645 119.321 118.700 -0.039 0.000 2.142 582 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 582 N C 1.477 176.967 175.510 -0.033 0.000 1.023 582 N CA 1.171 54.211 53.050 -0.017 0.000 0.852 582 N CB -0.228 38.238 38.487 -0.035 0.000 0.998 582 N HN 0.357 nan 8.380 nan 0.000 0.424 583 K N -0.171 120.190 120.400 -0.065 0.000 2.097 583 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 583 K C 1.663 178.187 176.600 -0.127 0.000 1.049 583 K CA 1.016 57.251 56.287 -0.086 0.000 0.933 583 K CB -0.023 32.420 32.500 -0.095 0.000 0.717 583 K HN -0.003 nan 8.250 nan 0.000 0.442 584 V N 1.894 121.733 119.914 -0.125 0.000 2.307 584 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 584 V C 1.720 177.725 176.094 -0.150 0.000 1.045 584 V CA 2.056 64.225 62.300 -0.220 0.000 1.024 584 V CB -0.450 31.315 31.823 -0.097 0.000 0.651 584 V HN 0.392 nan 8.190 nan 0.000 0.449 585 D N 0.039 120.452 120.400 0.021 0.000 2.117 585 D HA -0.148 4.491 4.640 -0.000 0.000 0.197 585 D C 1.915 178.273 176.300 0.095 0.000 0.987 585 D CA 1.361 55.434 54.000 0.121 0.000 0.829 585 D CB -0.339 40.533 40.800 0.119 0.000 0.961 585 D HN 0.405 nan 8.370 nan 0.000 0.460 586 D N 0.082 120.500 120.400 0.029 0.000 2.178 586 D HA -0.057 4.582 4.640 -0.000 0.000 0.202 586 D C 2.111 178.413 176.300 0.003 0.000 0.974 586 D CA 0.959 54.975 54.000 0.027 0.000 0.841 586 D CB -0.388 40.413 40.800 0.002 0.000 0.953 586 D HN 0.240 nan 8.370 nan 0.000 0.478 587 G N 0.179 108.927 108.800 -0.087 0.000 2.433 587 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 587 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 587 G C 1.591 176.447 174.900 -0.075 0.000 1.186 587 G CA 0.170 45.172 45.100 -0.163 0.000 0.779 587 G HN 0.251 nan 8.290 nan 0.000 0.543 588 F N -0.134 119.844 119.950 0.045 0.000 2.134 588 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 588 F C 2.490 178.396 175.800 0.176 0.000 1.097 588 F CA 0.383 58.440 58.000 0.095 0.000 1.264 588 F CB -0.138 38.974 39.000 0.187 0.000 1.001 588 F HN 0.126 nan 8.300 nan 0.000 0.479 589 L N 0.516 121.947 121.223 0.347 0.000 2.046 589 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 589 L C 1.778 178.778 176.870 0.216 0.000 1.077 589 L CA 1.881 56.889 54.840 0.280 0.000 0.747 589 L CB -0.941 41.230 42.059 0.186 0.000 0.896 589 L HN -0.026 nan 8.230 nan 0.000 0.432 590 D N -0.325 120.155 120.400 0.133 0.000 2.117 590 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 590 D C 2.340 178.695 176.300 0.092 0.000 0.987 590 D CA 1.846 55.900 54.000 0.089 0.000 0.829 590 D CB -0.102 40.710 40.800 0.019 0.000 0.961 590 D HN 0.441 nan 8.370 nan 0.000 0.460 591 I N -0.549 120.040 120.570 0.032 0.000 2.179 591 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 591 I C 2.225 178.334 176.117 -0.014 0.000 1.088 591 I CA 0.991 62.246 61.300 -0.076 0.000 1.357 591 I CB -0.240 37.630 38.000 -0.216 0.000 1.051 591 I HN 0.073 nan 8.210 nan 0.000 0.409 592 W N 0.644 122.029 121.300 0.143 0.000 2.436 592 W HA -0.139 4.521 4.660 -0.000 0.000 0.284 592 W C 2.694 179.278 176.519 0.109 0.000 1.225 592 W CA 0.924 58.337 57.345 0.113 0.000 1.271 592 W CB -0.507 29.001 29.460 0.081 0.000 1.114 592 W HN -0.015 nan 8.180 nan 0.000 0.559 593 T N -0.629 114.120 114.554 0.326 0.000 2.777 593 T HA -0.288 4.062 4.350 -0.000 0.000 0.266 593 T C 1.324 176.147 174.700 0.205 0.000 1.040 593 T CA 1.516 63.749 62.100 0.223 0.000 1.141 593 T CB -0.696 68.275 68.868 0.172 0.000 0.868 593 T HN 0.239 nan 8.240 nan 0.000 0.444 594 Y N 2.504 122.848 120.300 0.074 0.000 2.163 594 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 594 Y C 2.261 178.186 175.900 0.042 0.000 1.136 594 Y CA 1.338 59.461 58.100 0.037 0.000 1.147 594 Y CB -0.348 38.114 38.460 0.004 0.000 0.987 594 Y HN 0.072 nan 8.280 nan 0.000 0.509 595 N N 0.704 119.566 118.700 0.271 0.000 2.043 595 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 595 N C 2.013 177.586 175.510 0.105 0.000 1.037 595 N CA 1.799 54.949 53.050 0.167 0.000 0.851 595 N CB -1.000 37.593 38.487 0.176 0.000 1.027 595 N HN 0.543 nan 8.380 nan 0.000 0.422 596 A N 1.058 123.979 122.820 0.170 0.000 1.883 596 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 596 A C 2.132 179.735 177.584 0.031 0.000 1.186 596 A CA 1.688 53.793 52.037 0.113 0.000 0.624 596 A CB -0.618 18.458 19.000 0.127 0.000 0.822 596 A HN 0.387 nan 8.150 nan 0.000 0.444 597 E N -0.646 119.554 120.200 -0.001 0.000 2.047 597 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 597 E C 2.000 178.537 176.600 -0.105 0.000 0.987 597 E CA 0.835 57.206 56.400 -0.048 0.000 0.799 597 E CB -0.174 29.495 29.700 -0.052 0.000 0.752 597 E HN 0.394 nan 8.360 nan 0.000 0.449 598 L N 0.761 121.861 121.223 -0.205 0.000 1.994 598 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 598 L C 2.523 179.325 176.870 -0.113 0.000 1.071 598 L CA 1.237 55.937 54.840 -0.233 0.000 0.745 598 L CB -0.950 40.856 42.059 -0.421 0.000 0.892 598 L HN 0.260 nan 8.230 nan 0.000 0.431 599 L N -0.480 120.703 121.223 -0.067 0.000 2.013 599 L HA -0.218 4.121 4.340 -0.000 0.000 0.212 599 L C 2.485 179.342 176.870 -0.022 0.000 1.073 599 L CA 1.719 56.545 54.840 -0.023 0.000 0.753 599 L CB -0.718 41.351 42.059 0.017 0.000 0.890 599 L HN -0.003 nan 8.230 nan 0.000 0.432 600 V N -0.603 119.298 119.914 -0.021 0.000 2.358 600 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 600 V C 2.574 178.654 176.094 -0.024 0.000 1.047 600 V CA 1.892 64.182 62.300 -0.016 0.000 1.035 600 V CB -0.470 31.348 31.823 -0.009 0.000 0.658 600 V HN 0.445 nan 8.190 nan 0.000 0.452 601 L N -0.964 120.236 121.223 -0.037 0.000 2.012 601 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 601 L C 2.433 179.284 176.870 -0.032 0.000 1.073 601 L CA 1.228 56.045 54.840 -0.037 0.000 0.748 601 L CB -0.580 41.447 42.059 -0.054 0.000 0.891 601 L HN 0.289 nan 8.230 nan 0.000 0.431 602 L N -0.594 120.606 121.223 -0.038 0.000 2.056 602 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 602 L C 2.624 179.481 176.870 -0.022 0.000 1.078 602 L CA 1.617 56.440 54.840 -0.029 0.000 0.749 602 L CB -1.110 40.930 42.059 -0.031 0.000 0.901 602 L HN 0.218 nan 8.230 nan 0.000 0.433 603 E N -0.552 119.633 120.200 -0.024 0.000 2.208 603 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 603 E C 1.953 178.539 176.600 -0.024 0.000 0.988 603 E CA 0.394 56.778 56.400 -0.027 0.000 0.828 603 E CB -0.269 29.414 29.700 -0.029 0.000 0.763 603 E HN 0.449 nan 8.360 nan 0.000 0.478 604 N N 1.017 119.708 118.700 -0.016 0.000 2.142 604 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 604 N C 1.793 177.301 175.510 -0.003 0.000 1.023 604 N CA 1.015 54.060 53.050 -0.009 0.000 0.852 604 N CB -0.209 38.274 38.487 -0.007 0.000 0.998 604 N HN 0.175 nan 8.380 nan 0.000 0.424 605 E N 1.329 121.526 120.200 -0.004 0.000 2.038 605 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 605 E C 1.830 178.441 176.600 0.018 0.000 1.000 605 E CA 1.206 57.608 56.400 0.005 0.000 0.803 605 E CB 0.056 29.755 29.700 -0.002 0.000 0.750 605 E HN 0.123 nan 8.360 nan 0.000 0.448 606 R N -0.279 120.227 120.500 0.009 0.000 2.105 606 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 606 R C 2.425 178.738 176.300 0.022 0.000 1.135 606 R CA 1.749 57.860 56.100 0.019 0.000 0.967 606 R CB -1.072 29.220 30.300 -0.013 0.000 0.861 606 R HN 0.292 nan 8.270 nan 0.000 0.442 607 T N 2.065 116.609 114.554 -0.017 0.000 2.777 607 T HA -0.027 4.322 4.350 -0.000 0.000 0.266 607 T C 2.062 176.742 174.700 -0.033 0.000 1.040 607 T CA 0.856 62.925 62.100 -0.051 0.000 1.141 607 T CB -0.129 68.703 68.868 -0.060 0.000 0.868 607 T HN 0.128 nan 8.240 nan 0.000 0.444 608 L N 1.021 122.261 121.223 0.029 0.000 2.017 608 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 608 L C 2.503 179.424 176.870 0.084 0.000 1.073 608 L CA 1.259 56.142 54.840 0.071 0.000 0.745 608 L CB -0.633 41.454 42.059 0.046 0.000 0.894 608 L HN 0.217 nan 8.230 nan 0.000 0.432 609 D N -0.249 120.218 120.400 0.112 0.000 2.144 609 D HA -0.216 4.424 4.640 -0.000 0.000 0.199 609 D C 1.941 178.350 176.300 0.182 0.000 0.984 609 D CA 1.153 55.282 54.000 0.215 0.000 0.834 609 D CB -0.183 40.777 40.800 0.266 0.000 0.955 609 D HN 0.210 nan 8.370 nan 0.000 0.465 610 F N 2.155 122.055 119.950 -0.082 0.000 2.095 610 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 610 F C 2.379 178.040 175.800 -0.232 0.000 1.104 610 F CA 1.582 59.461 58.000 -0.203 0.000 1.232 610 F CB -0.383 38.454 39.000 -0.271 0.000 0.987 610 F HN 0.014 nan 8.300 nan 0.000 0.475 611 H N -0.564 118.391 119.070 -0.191 0.000 2.321 611 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 611 H C 2.051 177.172 175.328 -0.346 0.000 1.087 611 H CA 1.665 57.536 56.048 -0.295 0.000 1.319 611 H CB -0.885 28.775 29.762 -0.171 0.000 1.379 611 H HN 0.286 nan 8.280 nan 0.000 0.501 612 D N 0.292 120.646 120.400 -0.077 0.000 2.116 612 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 612 D C 2.446 178.598 176.300 -0.246 0.000 0.998 612 D CA 1.597 55.546 54.000 -0.085 0.000 0.836 612 D CB -0.165 40.704 40.800 0.115 0.000 0.951 612 D HN 0.215 nan 8.370 nan 0.000 0.449 613 S N -0.464 114.927 115.700 -0.514 0.000 2.356 613 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 613 S C 1.804 176.025 174.600 -0.631 0.000 1.032 613 S CA 1.420 59.021 58.200 -0.998 0.000 1.005 613 S CB -0.327 62.051 63.200 -1.370 0.000 0.867 613 S HN 0.258 nan 8.310 nan 0.000 0.449 614 N N 1.082 119.383 118.700 -0.665 0.000 2.120 614 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 614 N C 1.839 176.940 175.510 -0.681 0.000 1.024 614 N CA 1.459 54.091 53.050 -0.697 0.000 0.852 614 N CB -0.844 37.092 38.487 -0.917 0.000 1.003 614 N HN 0.321 nan 8.380 nan 0.000 0.424 615 V N 1.601 121.103 119.914 -0.687 0.000 2.427 615 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 615 V C 2.442 178.402 176.094 -0.224 0.000 1.051 615 V CA 1.429 63.437 62.300 -0.486 0.000 1.048 615 V CB -0.434 31.150 31.823 -0.398 0.000 0.666 615 V HN 0.243 nan 8.190 nan 0.000 0.456 616 K N 1.327 121.616 120.400 -0.185 0.000 2.026 616 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 616 K C 1.824 178.464 176.600 0.066 0.000 1.048 616 K CA 1.864 58.163 56.287 0.019 0.000 0.929 616 K CB -0.547 31.973 32.500 0.033 0.000 0.713 616 K HN 0.426 nan 8.250 nan 0.000 0.439 617 N N 0.559 119.210 118.700 -0.081 0.000 2.188 617 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 617 N C 1.612 177.111 175.510 -0.019 0.000 1.018 617 N CA 1.182 54.203 53.050 -0.049 0.000 0.858 617 N CB -0.376 38.041 38.487 -0.117 0.000 0.989 617 N HN 0.195 nan 8.380 nan 0.000 0.426 618 L N 0.316 121.502 121.223 -0.061 0.000 2.046 618 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 618 L C 2.176 179.079 176.870 0.055 0.000 1.077 618 L CA 1.507 56.329 54.840 -0.030 0.000 0.747 618 L CB -0.944 41.050 42.059 -0.107 0.000 0.896 618 L HN 0.118 nan 8.230 nan 0.000 0.432 619 Y N 0.572 120.884 120.300 0.019 0.000 2.145 619 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 619 Y C 2.365 178.348 175.900 0.138 0.000 1.145 619 Y CA 2.024 60.210 58.100 0.143 0.000 1.148 619 Y CB -0.143 38.472 38.460 0.258 0.000 0.981 619 Y HN 0.269 nan 8.280 nan 0.000 0.507 620 E N 0.509 120.761 120.200 0.086 0.000 2.409 620 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 620 E C 1.878 178.433 176.600 -0.075 0.000 1.024 620 E CA 0.866 57.257 56.400 -0.014 0.000 0.861 620 E CB -0.159 29.588 29.700 0.079 0.000 0.788 620 E HN 0.560 nan 8.360 nan 0.000 0.521 621 K N 0.573 120.936 120.400 -0.063 0.000 2.098 621 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 621 K C 1.982 178.512 176.600 -0.115 0.000 1.051 621 K CA 0.508 56.762 56.287 -0.055 0.000 0.957 621 K CB 0.301 32.796 32.500 -0.008 0.000 0.738 621 K HN -0.103 nan 8.250 nan 0.000 0.447 622 V N 2.131 121.943 119.914 -0.171 0.000 2.453 622 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 622 V C 2.391 178.135 176.094 -0.582 0.000 1.048 622 V CA 1.734 63.849 62.300 -0.308 0.000 1.049 622 V CB -0.368 31.306 31.823 -0.249 0.000 0.672 622 V HN 0.391 nan 8.190 nan 0.000 0.457 623 K N 1.066 121.128 120.400 -0.564 0.000 2.057 623 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 623 K C 2.332 178.761 176.600 -0.285 0.000 1.049 623 K CA 1.940 57.938 56.287 -0.482 0.000 0.931 623 K CB -0.260 32.082 32.500 -0.263 0.000 0.714 623 K HN 0.606 nan 8.250 nan 0.000 0.440 624 S N 0.249 115.836 115.700 -0.187 0.000 2.442 624 S HA -0.155 4.314 4.470 -0.000 0.000 0.236 624 S C 1.839 176.388 174.600 -0.085 0.000 1.007 624 S CA 0.906 59.047 58.200 -0.098 0.000 0.965 624 S CB -0.161 63.006 63.200 -0.054 0.000 0.773 624 S HN 0.423 nan 8.310 nan 0.000 0.504 625 Q N 0.576 120.291 119.800 -0.142 0.000 2.123 625 Q HA 0.259 4.598 4.340 -0.000 0.000 0.196 625 Q C 1.719 177.670 176.000 -0.082 0.000 0.958 625 Q CA 0.863 56.630 55.803 -0.060 0.000 0.841 625 Q CB -0.169 28.510 28.738 -0.099 0.000 0.915 625 Q HN 0.548 nan 8.270 nan 0.000 0.455 626 L N 0.906 121.910 121.223 -0.365 0.000 2.611 626 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 626 L C 2.018 178.717 176.870 -0.284 0.000 1.137 626 L CA -0.022 54.555 54.840 -0.438 0.000 0.901 626 L CB -0.193 41.343 42.059 -0.871 0.000 1.098 626 L HN 0.150 nan 8.230 nan 0.000 0.456 627 K N 1.305 121.605 120.400 -0.167 0.000 2.107 627 K HA -0.222 4.098 4.320 -0.000 0.000 0.211 627 K C 1.086 177.652 176.600 -0.056 0.000 1.049 627 K CA 1.906 58.144 56.287 -0.082 0.000 0.927 627 K CB 0.156 32.635 32.500 -0.034 0.000 0.714 627 K HN 0.401 nan 8.250 nan 0.000 0.452 628 N N -0.276 118.406 118.700 -0.030 0.000 2.184 628 N HA 0.043 4.783 4.740 -0.000 0.000 0.206 628 N C -0.260 175.229 175.510 -0.035 0.000 1.151 628 N CA 0.167 53.229 53.050 0.020 0.000 0.878 628 N CB 0.700 39.235 38.487 0.080 0.000 1.014 628 N HN 0.296 nan 8.380 nan 0.000 0.512 629 N N 0.255 118.823 118.700 -0.219 0.000 2.291 629 N HA 0.373 5.113 4.740 -0.000 0.000 0.244 629 N C -0.458 174.502 175.510 -0.917 0.000 1.216 629 N CA -0.016 52.849 53.050 -0.309 0.000 0.879 629 N CB 1.611 40.216 38.487 0.197 0.000 1.167 629 N HN 0.042 nan 8.380 nan 0.000 0.515 630 A N 1.273 123.283 122.820 -1.351 0.000 2.544 630 A HA 0.423 4.743 4.320 -0.000 0.000 0.291 630 A C -1.700 175.521 177.584 -0.605 0.000 1.055 630 A CA -0.857 50.541 52.037 -1.065 0.000 0.651 630 A CB 1.154 19.681 19.000 -0.788 0.000 1.296 630 A HN 0.165 nan 8.150 nan 0.000 0.431 631 K N 0.728 121.029 120.400 -0.166 0.000 2.259 631 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 631 K C -0.847 175.735 176.600 -0.030 0.000 0.936 631 K CA -0.447 55.851 56.287 0.019 0.000 0.810 631 K CB 1.930 34.519 32.500 0.148 0.000 1.143 631 K HN 0.565 nan 8.250 nan 0.000 0.427 632 E N 3.423 123.582 120.200 -0.068 0.000 2.159 632 E HA 0.035 4.385 4.350 -0.000 0.000 0.272 632 E C 0.518 176.996 176.600 -0.203 0.000 1.138 632 E CA -0.097 56.141 56.400 -0.272 0.000 0.915 632 E CB 0.432 30.021 29.700 -0.185 0.000 1.028 632 E HN 0.578 nan 8.360 nan 0.000 0.423 633 I N 1.697 122.126 120.570 -0.235 0.000 2.113 633 I HA -0.215 3.955 4.170 -0.000 0.000 0.238 633 I C 1.687 177.733 176.117 -0.118 0.000 1.070 633 I CA 1.584 62.809 61.300 -0.125 0.000 1.332 633 I CB -0.104 37.840 38.000 -0.093 0.000 1.044 633 I HN 0.818 nan 8.210 nan 0.000 0.402 634 G N -0.542 108.165 108.800 -0.154 0.000 2.551 634 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.186 634 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.186 634 G C 0.465 175.337 174.900 -0.047 0.000 1.002 634 G CA -0.216 44.808 45.100 -0.127 0.000 0.723 634 G HN 0.235 nan 8.290 nan 0.000 0.481 635 N N 1.362 120.055 118.700 -0.012 0.000 2.295 635 N HA 0.348 5.087 4.740 -0.000 0.000 0.221 635 N C 1.553 177.112 175.510 0.081 0.000 1.129 635 N CA 1.140 54.221 53.050 0.052 0.000 0.836 635 N CB 0.565 39.077 38.487 0.040 0.000 1.040 635 N HN 1.356 nan 8.380 nan 0.000 0.494 636 G N 0.064 108.904 108.800 0.067 0.000 2.141 636 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 636 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 636 G C 0.129 175.164 174.900 0.226 0.000 0.982 636 G CA -0.042 45.146 45.100 0.148 0.000 0.662 636 G HN 0.392 nan 8.290 nan 0.000 0.527 637 C N -0.555 118.748 119.300 0.005 0.000 2.486 637 C HA 0.916 5.376 4.460 -0.000 0.000 0.348 637 C C -0.290 174.509 174.990 -0.318 0.000 1.203 637 C CA -0.796 58.239 59.018 0.029 0.000 1.911 637 C CB 0.977 28.755 27.740 0.063 0.000 2.340 637 C HN 0.315 nan 8.230 nan 0.000 0.511 638 F N 0.628 120.590 119.950 0.020 0.000 2.562 638 F HA 0.352 4.879 4.527 -0.000 0.000 0.319 638 F C 0.183 175.879 175.800 -0.173 0.000 1.154 638 F CA -0.420 57.494 58.000 -0.144 0.000 0.931 638 F CB 1.009 39.809 39.000 -0.332 0.000 1.198 638 F HN 0.520 nan 8.300 nan 0.000 0.444 639 E N 3.501 123.707 120.200 0.011 0.000 2.089 639 E HA 0.264 4.614 4.350 -0.000 0.000 0.284 639 E C -0.938 175.653 176.600 -0.014 0.000 1.023 639 E CA -0.633 55.803 56.400 0.060 0.000 0.819 639 E CB 0.892 30.641 29.700 0.081 0.000 1.076 639 E HN 0.327 nan 8.360 nan 0.000 0.396 640 F N 2.086 122.015 119.950 -0.036 0.000 2.572 640 F HA -0.018 4.509 4.527 -0.000 0.000 0.370 640 F C 1.385 177.150 175.800 -0.059 0.000 1.103 640 F CA 0.346 58.240 58.000 -0.177 0.000 1.286 640 F CB 0.211 39.067 39.000 -0.239 0.000 1.105 640 F HN 0.631 nan 8.300 nan 0.000 0.583 641 Y N 0.710 120.976 120.300 -0.056 0.000 2.133 641 Y HA -0.276 4.274 4.550 -0.000 0.000 0.287 641 Y C 2.351 178.269 175.900 0.031 0.000 1.134 641 Y CA 1.255 59.349 58.100 -0.011 0.000 1.133 641 Y CB -0.258 38.205 38.460 0.005 0.000 0.987 641 Y HN 0.696 nan 8.280 nan 0.000 0.502 642 H N -1.494 117.782 119.070 0.342 0.000 2.544 642 H HA 0.184 4.740 4.556 -0.000 0.000 0.269 642 H C -0.310 175.115 175.328 0.161 0.000 0.970 642 H CA -0.005 56.164 56.048 0.203 0.000 1.219 642 H CB -0.048 29.805 29.762 0.152 0.000 1.421 642 H HN -0.209 nan 8.280 nan 0.000 0.555 643 K N 0.021 120.531 120.400 0.183 0.000 7.076 643 K HA -0.143 4.177 4.320 -0.000 0.000 0.747 643 K C -0.509 176.210 176.600 0.198 0.000 2.505 643 K CA 0.824 57.193 56.287 0.137 0.000 1.814 643 K CB -2.058 30.512 32.500 0.117 0.000 2.142 643 K HN 0.742 nan 8.250 nan 0.000 0.274 644 C N 1.397 120.621 119.300 -0.127 0.000 2.455 644 C HA 0.674 5.134 4.460 -0.000 0.000 0.320 644 C C 0.573 175.498 174.990 -0.108 0.000 1.226 644 C CA -1.051 57.925 59.018 -0.069 0.000 1.569 644 C CB 1.157 28.863 27.740 -0.058 0.000 2.200 644 C HN 0.823 nan 8.230 nan 0.000 0.491 645 D N 1.853 122.239 120.400 -0.024 0.000 2.349 645 D HA -0.031 4.609 4.640 -0.000 0.000 0.239 645 D C 0.805 177.117 176.300 0.020 0.000 1.315 645 D CA -0.282 53.719 54.000 0.003 0.000 0.937 645 D CB 0.183 40.987 40.800 0.007 0.000 1.133 645 D HN 0.757 nan 8.370 nan 0.000 0.489 646 N N -0.657 118.074 118.700 0.051 0.000 2.430 646 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 646 N C 1.153 176.622 175.510 -0.067 0.000 1.032 646 N CA 0.429 53.476 53.050 -0.006 0.000 0.893 646 N CB 0.112 38.581 38.487 -0.031 0.000 0.957 646 N HN 0.421 nan 8.380 nan 0.000 0.442 647 E N 0.537 120.715 120.200 -0.036 0.000 2.170 647 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 647 E C 1.854 178.437 176.600 -0.029 0.000 0.981 647 E CA 0.275 56.651 56.400 -0.040 0.000 0.830 647 E CB -0.174 29.508 29.700 -0.029 0.000 0.775 647 E HN 0.289 nan 8.360 nan 0.000 0.470 648 C N 0.412 119.706 119.300 -0.010 0.000 2.485 648 C HA 0.072 4.532 4.460 -0.000 0.000 0.277 648 C C 2.431 177.439 174.990 0.030 0.000 1.376 648 C CA 0.057 59.098 59.018 0.039 0.000 1.759 648 C CB -0.700 27.082 27.740 0.070 0.000 1.970 648 C HN 0.316 nan 8.230 nan 0.000 0.509 649 M N 0.608 120.184 119.600 -0.040 0.000 2.159 649 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 649 M C 1.961 178.204 176.300 -0.095 0.000 1.063 649 M CA 1.530 56.798 55.300 -0.053 0.000 1.110 649 M CB -1.393 31.200 32.600 -0.012 0.000 1.374 649 M HN 0.424 nan 8.290 nan 0.000 0.411 650 E N 0.731 120.868 120.200 -0.105 0.000 2.150 650 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 650 E C 1.947 178.500 176.600 -0.078 0.000 0.985 650 E CA 1.622 57.949 56.400 -0.123 0.000 0.814 650 E CB -0.087 29.551 29.700 -0.102 0.000 0.752 650 E HN 0.508 nan 8.360 nan 0.000 0.466 651 S N -1.069 114.624 115.700 -0.011 0.000 2.442 651 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 651 S C 1.963 176.600 174.600 0.062 0.000 1.007 651 S CA 1.072 59.300 58.200 0.047 0.000 0.965 651 S CB -0.305 62.965 63.200 0.117 0.000 0.773 651 S HN 0.119 nan 8.310 nan 0.000 0.504 652 V N 2.000 121.913 119.914 -0.001 0.000 2.488 652 V HA 0.004 4.124 4.120 -0.000 0.000 0.246 652 V C 2.848 178.841 176.094 -0.168 0.000 1.046 652 V CA 1.526 63.775 62.300 -0.085 0.000 1.053 652 V CB -0.640 31.122 31.823 -0.101 0.000 0.679 652 V HN 0.458 nan 8.190 nan 0.000 0.458 653 R N 1.747 122.054 120.500 -0.322 0.000 2.090 653 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 653 R C 1.790 178.015 176.300 -0.125 0.000 1.110 653 R CA 1.642 57.440 56.100 -0.503 0.000 0.973 653 R CB -0.481 29.457 30.300 -0.603 0.000 0.869 653 R HN 0.766 nan 8.270 nan 0.000 0.440 654 N N -0.117 118.540 118.700 -0.072 0.000 2.434 654 N HA 0.031 4.771 4.740 -0.000 0.000 0.196 654 N C 0.785 176.307 175.510 0.020 0.000 1.183 654 N CA 0.716 53.761 53.050 -0.008 0.000 0.849 654 N CB 0.498 38.976 38.487 -0.015 0.000 0.992 654 N HN 0.245 nan 8.380 nan 0.000 0.460 655 G N -0.944 107.873 108.800 0.027 0.000 2.168 655 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.257 655 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.257 655 G C 0.825 175.757 174.900 0.053 0.000 0.997 655 G CA 1.210 46.337 45.100 0.046 0.000 0.708 655 G HN 0.663 nan 8.290 nan 0.000 0.520 656 T N -4.316 110.273 114.554 0.059 0.000 3.356 656 T HA 0.277 4.627 4.350 -0.000 0.000 0.220 656 T C 1.487 176.267 174.700 0.133 0.000 0.963 656 T CA 1.245 63.380 62.100 0.058 0.000 1.540 656 T CB -0.066 68.811 68.868 0.016 0.000 1.320 656 T HN 1.361 nan 8.240 nan 0.000 0.448 657 Y N 2.246 122.523 120.300 -0.038 0.000 2.723 657 Y HA -0.420 4.130 4.550 -0.000 0.000 0.479 657 Y C 0.045 175.918 175.900 -0.045 0.000 1.072 657 Y CA 2.393 60.482 58.100 -0.018 0.000 2.972 657 Y CB -1.832 36.653 38.460 0.040 0.000 1.054 657 Y HN 0.691 nan 8.280 nan 0.000 0.595 658 D N -0.953 119.471 120.400 0.039 0.000 3.003 658 D HA -0.251 4.389 4.640 -0.000 0.000 0.223 658 D C -0.620 175.587 176.300 -0.156 0.000 1.204 658 D CA 1.510 55.487 54.000 -0.038 0.000 0.828 658 D CB -1.285 39.485 40.800 -0.050 0.000 0.918 658 D HN 0.591 nan 8.370 nan 0.000 0.401 659 Y N -0.846 119.267 120.300 -0.312 0.000 2.658 659 Y HA 0.228 4.778 4.550 -0.000 0.000 0.273 659 Y C -1.947 173.900 175.900 -0.088 0.000 0.992 659 Y CA -2.062 55.851 58.100 -0.311 0.000 1.105 659 Y CB 0.820 38.891 38.460 -0.649 0.000 1.188 659 Y HN 0.147 nan 8.280 nan 0.000 0.616 660 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 31.748 31.700 0.081 0.000 0.726