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 1ruz_1_M DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLKNNA KEIGNGCFEF YHKCDDACME 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 -0.034 0.000 0.946 501 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 502 L N 1.662 122.867 121.223 -0.031 0.000 2.187 502 L HA 0.221 4.561 4.340 0.000 0.000 0.213 502 L C 1.616 178.247 176.870 -0.399 0.000 1.100 502 L CA 1.821 56.549 54.840 -0.187 0.000 0.765 502 L CB -0.327 41.625 42.059 -0.177 0.000 0.904 502 L HN 0.569 nan 8.230 nan 0.000 0.437 503 F N -1.193 118.729 119.950 -0.047 0.000 2.639 503 F HA 0.370 4.897 4.527 0.000 0.000 0.302 503 F C 1.821 177.589 175.800 -0.054 0.000 1.097 503 F CA 0.300 58.274 58.000 -0.043 0.000 1.294 503 F CB -0.093 38.872 39.000 -0.058 0.000 1.027 503 F HN 0.064 nan 8.300 nan 0.000 0.550 504 G N 0.549 109.362 108.800 0.021 0.000 2.205 504 G HA2 -0.403 3.557 3.960 0.000 0.000 0.269 504 G HA3 -0.403 3.557 3.960 0.000 0.000 0.269 504 G C 1.258 176.035 174.900 -0.205 0.000 0.977 504 G CA 0.712 45.804 45.100 -0.013 0.000 0.652 504 G HN 0.564 nan 8.290 nan 0.000 0.539 505 A N 0.112 122.728 122.820 -0.341 0.000 1.903 505 A HA 0.616 4.936 4.320 0.000 0.000 0.217 505 A C 1.313 178.551 177.584 -0.577 0.000 1.387 505 A CA 0.769 52.310 52.037 -0.826 0.000 0.604 505 A CB -0.204 18.422 19.000 -0.623 0.000 1.043 505 A HN 0.758 nan 8.150 nan 0.000 0.481 506 I N 0.159 120.519 120.570 -0.351 0.000 2.752 506 I HA 0.130 4.301 4.170 0.000 0.000 0.289 506 I C 1.341 177.338 176.117 -0.200 0.000 1.197 506 I CA 0.785 61.929 61.300 -0.260 0.000 1.432 506 I CB 0.335 38.227 38.000 -0.180 0.000 1.359 506 I HN 0.716 nan 8.210 nan 0.000 0.571 507 A N 4.254 126.965 122.820 -0.182 0.000 2.826 507 A HA -0.176 4.145 4.320 0.000 0.000 0.274 507 A C 0.867 178.381 177.584 -0.117 0.000 1.443 507 A CA 1.166 53.128 52.037 -0.124 0.000 0.833 507 A CB -2.095 16.850 19.000 -0.092 0.000 1.023 507 A HN 1.075 nan 8.150 nan 0.000 0.600 508 G N -1.323 107.373 108.800 -0.173 0.000 3.244 508 G HA2 0.503 4.463 3.960 0.000 0.000 0.197 508 G HA3 0.503 4.463 3.960 0.000 0.000 0.197 508 G C 0.609 175.452 174.900 -0.095 0.000 1.531 508 G CA 0.209 45.225 45.100 -0.139 0.000 0.747 508 G HN 1.168 nan 8.290 nan 0.000 0.763 509 F N 0.430 120.311 119.950 -0.115 0.000 2.722 509 F HA 0.447 4.974 4.527 0.000 0.000 0.298 509 F C 0.639 176.342 175.800 -0.162 0.000 1.175 509 F CA -0.294 57.621 58.000 -0.142 0.000 1.462 509 F CB -0.217 38.673 39.000 -0.183 0.000 1.111 509 F HN -0.091 nan 8.300 nan 0.000 0.592 510 I N 1.418 121.844 120.570 -0.240 0.000 2.778 510 I HA 0.127 4.297 4.170 0.000 0.000 0.285 510 I C 0.785 176.808 176.117 -0.156 0.000 1.236 510 I CA -0.326 60.864 61.300 -0.183 0.000 1.089 510 I CB 0.461 38.242 38.000 -0.366 0.000 1.601 510 I HN 0.104 nan 8.210 nan 0.000 0.573 511 E N 2.872 123.034 120.200 -0.063 0.000 2.217 511 E HA -0.232 4.118 4.350 0.000 0.000 0.219 511 E C 1.132 177.696 176.600 -0.060 0.000 1.070 511 E CA 1.636 58.009 56.400 -0.045 0.000 0.889 511 E CB 0.087 29.788 29.700 0.002 0.000 0.768 511 E HN 0.760 nan 8.360 nan 0.000 0.465 512 G N -1.300 107.465 108.800 -0.059 0.000 2.788 512 G HA2 0.551 4.511 3.960 0.000 0.000 0.293 512 G HA3 0.551 4.511 3.960 0.000 0.000 0.293 512 G C -0.925 173.893 174.900 -0.136 0.000 1.392 512 G CA -0.335 44.725 45.100 -0.066 0.000 0.810 512 G HN 0.234 nan 8.290 nan 0.000 0.508 513 G N -1.521 107.212 108.800 -0.112 0.000 2.461 513 G HA2 0.504 4.464 3.960 0.000 0.000 0.329 513 G HA3 0.504 4.464 3.960 0.000 0.000 0.329 513 G C -1.034 173.866 174.900 0.001 0.000 1.170 513 G CA -0.597 44.390 45.100 -0.189 0.000 0.935 513 G HN 0.389 nan 8.290 nan 0.000 0.492 514 W N 1.994 123.240 121.300 -0.090 0.000 2.317 514 W HA 0.292 4.952 4.660 0.000 0.000 0.327 514 W C 1.502 177.906 176.519 -0.192 0.000 1.036 514 W CA -1.004 56.240 57.345 -0.168 0.000 1.419 514 W CB 0.064 29.300 29.460 -0.373 0.000 1.253 514 W HN 0.714 nan 8.180 nan 0.000 0.392 515 T N -0.917 113.694 114.554 0.095 0.000 2.977 515 T HA -0.115 4.235 4.350 0.000 0.000 0.271 515 T C 1.842 176.539 174.700 -0.004 0.000 1.105 515 T CA 1.568 63.690 62.100 0.036 0.000 1.116 515 T CB 0.062 68.958 68.868 0.047 0.000 0.878 515 T HN 0.334 nan 8.240 nan 0.000 0.509 516 G N 1.353 110.109 108.800 -0.072 0.000 2.496 516 G HA2 0.047 4.007 3.960 0.000 0.000 0.214 516 G HA3 0.047 4.007 3.960 0.000 0.000 0.214 516 G C 0.657 175.436 174.900 -0.201 0.000 1.234 516 G CA 0.249 45.271 45.100 -0.131 0.000 0.807 516 G HN 0.627 nan 8.290 nan 0.000 0.543 517 M N 2.133 121.455 119.600 -0.464 0.000 2.336 517 M HA 0.120 4.600 4.480 0.000 0.000 0.371 517 M C 0.503 176.771 176.300 -0.052 0.000 1.542 517 M CA 0.700 55.894 55.300 -0.176 0.000 0.959 517 M CB 0.135 32.713 32.600 -0.036 0.000 2.033 517 M HN 0.423 nan 8.290 nan 0.000 0.472 518 I N 0.829 121.388 120.570 -0.019 0.000 3.621 518 I HA 0.312 4.482 4.170 0.000 0.000 0.325 518 I C -0.376 175.712 176.117 -0.048 0.000 1.554 518 I CA -0.515 60.767 61.300 -0.031 0.000 1.053 518 I CB 0.230 38.219 38.000 -0.018 0.000 1.302 518 I HN 0.525 nan 8.210 nan 0.000 0.518 519 D N 1.835 122.210 120.400 -0.041 0.000 2.366 519 D HA 0.332 4.973 4.640 0.000 0.000 0.205 519 D C 1.030 177.252 176.300 -0.129 0.000 1.022 519 D CA 0.809 54.775 54.000 -0.058 0.000 0.868 519 D CB 1.660 42.458 40.800 -0.004 0.000 0.953 519 D HN 0.608 nan 8.370 nan 0.000 0.514 520 G N -0.641 108.058 108.800 -0.168 0.000 2.428 520 G HA2 0.099 4.059 3.960 0.000 0.000 0.305 520 G HA3 0.099 4.059 3.960 0.000 0.000 0.305 520 G C -0.873 173.848 174.900 -0.297 0.000 1.260 520 G CA -0.596 44.312 45.100 -0.320 0.000 0.853 520 G HN -0.069 nan 8.290 nan 0.000 0.480 521 W N -0.285 120.744 121.300 -0.451 0.000 2.588 521 W HA 0.336 4.996 4.660 0.000 0.000 0.277 521 W C 0.137 176.264 176.519 -0.653 0.000 1.221 521 W CA 0.352 57.277 57.345 -0.699 0.000 1.355 521 W CB -0.277 28.502 29.460 -1.135 0.000 1.083 521 W HN 0.323 nan 8.180 nan 0.000 0.581 522 Y N -0.236 120.107 120.300 0.073 0.000 2.409 522 Y HA 0.723 5.273 4.550 0.000 0.000 0.343 522 Y C 0.692 176.543 175.900 -0.081 0.000 0.973 522 Y CA -0.795 57.266 58.100 -0.064 0.000 1.064 522 Y CB 1.546 39.954 38.460 -0.087 0.000 1.207 522 Y HN -0.152 nan 8.280 nan 0.000 0.452 523 G N 0.711 109.526 108.800 0.025 0.000 2.634 523 G HA2 0.559 4.519 3.960 0.000 0.000 0.309 523 G HA3 0.559 4.519 3.960 0.000 0.000 0.309 523 G C -2.311 172.630 174.900 0.067 0.000 1.299 523 G CA -0.896 44.215 45.100 0.017 0.000 0.798 523 G HN 0.403 nan 8.290 nan 0.000 0.490 524 Y N -1.090 119.500 120.300 0.483 0.000 2.562 524 Y HA 0.630 5.181 4.550 0.000 0.000 0.343 524 Y C 1.081 177.266 175.900 0.475 0.000 1.025 524 Y CA -0.937 57.483 58.100 0.532 0.000 1.082 524 Y CB 1.789 40.447 38.460 0.330 0.000 1.264 524 Y HN 0.657 nan 8.280 nan 0.000 0.478 525 H N 0.705 120.052 119.070 0.462 0.000 2.296 525 H HA 0.068 4.624 4.556 0.000 0.000 0.328 525 H C -0.263 175.232 175.328 0.279 0.000 1.162 525 H CA 2.106 58.220 56.048 0.110 0.000 1.717 525 H CB 0.172 29.855 29.762 -0.131 0.000 1.514 525 H HN 0.831 nan 8.280 nan 0.000 0.621 526 H N 0.672 120.012 119.070 0.451 0.000 4.443 526 H HA -0.163 4.393 4.556 0.000 0.000 0.305 526 H C -1.325 174.150 175.328 0.245 0.000 0.701 526 H CA 0.723 56.944 56.048 0.289 0.000 0.852 526 H CB -1.523 28.351 29.762 0.186 0.000 1.134 526 H HN 0.649 nan 8.280 nan 0.000 0.326 527 Q N 4.447 124.165 119.800 -0.136 0.000 3.090 527 Q HA 0.290 4.631 4.340 0.000 0.000 0.241 527 Q C -1.142 174.772 176.000 -0.143 0.000 0.958 527 Q CA -0.634 55.033 55.803 -0.226 0.000 0.715 527 Q CB 0.578 29.230 28.738 -0.143 0.000 1.298 527 Q HN 0.610 nan 8.270 nan 0.000 0.468 528 N N 0.930 119.496 118.700 -0.223 0.000 2.472 528 N HA 0.127 4.867 4.740 0.000 0.000 0.289 528 N C 0.735 176.196 175.510 -0.081 0.000 1.156 528 N CA -0.204 52.792 53.050 -0.090 0.000 0.940 528 N CB 1.224 39.693 38.487 -0.030 0.000 1.200 528 N HN 0.423 nan 8.380 nan 0.000 0.511 529 E N 0.581 120.752 120.200 -0.047 0.000 2.095 529 E HA -0.371 3.979 4.350 0.000 0.000 0.212 529 E C 0.983 177.560 176.600 -0.038 0.000 1.044 529 E CA 1.972 58.350 56.400 -0.037 0.000 0.857 529 E CB -0.100 29.583 29.700 -0.028 0.000 0.764 529 E HN 0.689 nan 8.360 nan 0.000 0.462 530 Q N -0.250 119.532 119.800 -0.029 0.000 2.528 530 Q HA -0.072 4.269 4.340 0.000 0.000 0.217 530 Q C 0.801 176.788 176.000 -0.023 0.000 0.988 530 Q CA 0.698 56.491 55.803 -0.017 0.000 0.900 530 Q CB -0.041 28.699 28.738 0.003 0.000 0.947 530 Q HN 0.331 nan 8.270 nan 0.000 0.502 531 G N -1.154 107.611 108.800 -0.059 0.000 2.355 531 G HA2 -0.026 3.935 3.960 0.000 0.000 0.619 531 G HA3 -0.026 3.935 3.960 0.000 0.000 0.619 531 G C -0.832 173.956 174.900 -0.187 0.000 1.337 531 G CA -0.524 44.528 45.100 -0.080 0.000 0.993 531 G HN 0.049 nan 8.290 nan 0.000 0.599 532 S N -1.321 114.276 115.700 -0.171 0.000 2.590 532 S HA 1.003 5.473 4.470 0.000 0.000 0.282 532 S C 0.766 175.300 174.600 -0.110 0.000 1.136 532 S CA 0.782 58.831 58.200 -0.251 0.000 1.030 532 S CB 1.185 64.315 63.200 -0.118 0.000 1.195 532 S HN 2.461 nan 8.310 nan 0.000 0.506 533 G N -0.881 107.782 108.800 -0.229 0.000 2.369 533 G HA2 0.342 4.302 3.960 0.000 0.000 0.293 533 G HA3 0.342 4.302 3.960 0.000 0.000 0.293 533 G C -2.398 172.186 174.900 -0.527 0.000 1.301 533 G CA -0.902 44.053 45.100 -0.243 0.000 0.913 533 G HN 0.508 nan 8.290 nan 0.000 0.540 534 Y N -0.589 119.633 120.300 -0.129 0.000 2.524 534 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 534 Y C 0.301 176.204 175.900 0.005 0.000 1.005 534 Y CA -0.349 57.673 58.100 -0.130 0.000 1.025 534 Y CB 2.816 41.188 38.460 -0.147 0.000 1.275 534 Y HN 1.224 nan 8.280 nan 0.000 0.460 535 A N 1.710 124.707 122.820 0.294 0.000 2.466 535 A HA 0.761 5.081 4.320 0.000 0.000 0.284 535 A C -1.231 176.550 177.584 0.329 0.000 1.049 535 A CA -0.460 51.718 52.037 0.234 0.000 0.760 535 A CB 0.421 19.505 19.000 0.139 0.000 1.274 535 A HN 0.865 nan 8.150 nan 0.000 0.412 536 A N 1.738 124.687 122.820 0.215 0.000 2.371 536 A HA 0.565 4.885 4.320 0.000 0.000 0.257 536 A C -0.108 177.597 177.584 0.201 0.000 1.089 536 A CA -0.142 51.998 52.037 0.172 0.000 0.794 536 A CB 0.247 19.285 19.000 0.064 0.000 1.029 536 A HN 0.773 nan 8.150 nan 0.000 0.488 537 D N 1.349 121.859 120.400 0.184 0.000 2.339 537 D HA 0.180 4.820 4.640 0.000 0.000 0.241 537 D C 1.075 177.461 176.300 0.144 0.000 1.183 537 D CA -0.191 53.947 54.000 0.231 0.000 0.859 537 D CB 0.801 41.721 40.800 0.201 0.000 1.067 537 D HN 0.415 nan 8.370 nan 0.000 0.484 538 Q N 3.458 123.327 119.800 0.114 0.000 2.030 538 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 538 Q C 1.556 177.604 176.000 0.081 0.000 0.986 538 Q CA 1.305 57.148 55.803 0.067 0.000 0.843 538 Q CB -0.450 28.317 28.738 0.049 0.000 0.904 538 Q HN 0.459 nan 8.270 nan 0.000 0.420 539 K N 1.007 121.464 120.400 0.095 0.000 2.030 539 K HA -0.204 4.117 4.320 0.000 0.000 0.222 539 K C 2.161 178.827 176.600 0.110 0.000 1.056 539 K CA 2.372 58.714 56.287 0.091 0.000 0.957 539 K CB -0.565 31.991 32.500 0.094 0.000 0.727 539 K HN 0.152 nan 8.250 nan 0.000 0.452 540 S N -0.445 115.339 115.700 0.140 0.000 2.349 540 S HA -0.150 4.321 4.470 0.000 0.000 0.216 540 S C 2.073 176.862 174.600 0.316 0.000 1.033 540 S CA 1.887 60.207 58.200 0.200 0.000 1.021 540 S CB -1.028 62.319 63.200 0.245 0.000 0.968 540 S HN 0.516 nan 8.310 nan 0.000 0.426 541 T N 1.849 116.580 114.554 0.294 0.000 2.721 541 T HA -0.218 4.133 4.350 0.000 0.000 0.268 541 T C 1.992 176.728 174.700 0.060 0.000 1.038 541 T CA 1.880 64.048 62.100 0.113 0.000 1.145 541 T CB -0.424 68.380 68.868 -0.107 0.000 0.858 541 T HN 0.271 nan 8.240 nan 0.000 0.459 542 Q N 1.107 120.942 119.800 0.058 0.000 2.119 542 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 542 Q C 2.230 178.295 176.000 0.108 0.000 0.972 542 Q CA 1.298 57.125 55.803 0.040 0.000 0.847 542 Q CB -0.433 28.324 28.738 0.031 0.000 0.903 542 Q HN 0.407 nan 8.270 nan 0.000 0.433 543 N N -0.346 118.445 118.700 0.152 0.000 2.084 543 N HA -0.125 4.615 4.740 0.000 0.000 0.190 543 N C 1.516 177.202 175.510 0.293 0.000 1.030 543 N CA 1.442 54.602 53.050 0.183 0.000 0.849 543 N CB -0.279 38.303 38.487 0.158 0.000 1.012 543 N HN 0.363 nan 8.380 nan 0.000 0.423 544 A N 1.678 124.731 122.820 0.387 0.000 1.908 544 A HA -0.124 4.196 4.320 0.000 0.000 0.218 544 A C 2.348 180.306 177.584 0.624 0.000 1.181 544 A CA 1.030 53.425 52.037 0.598 0.000 0.627 544 A CB -0.713 18.738 19.000 0.752 0.000 0.818 544 A HN 0.237 nan 8.150 nan 0.000 0.445 545 I N -0.164 120.674 120.570 0.446 0.000 2.142 545 I HA -0.260 3.910 4.170 0.000 0.000 0.240 545 I C 1.963 178.203 176.117 0.206 0.000 1.078 545 I CA 1.693 63.158 61.300 0.276 0.000 1.343 545 I CB -0.591 37.397 38.000 -0.020 0.000 1.046 545 I HN 0.302 nan 8.210 nan 0.000 0.405 546 D N 0.941 121.435 120.400 0.156 0.000 2.123 546 D HA -0.146 4.494 4.640 0.000 0.000 0.196 546 D C 2.071 178.434 176.300 0.106 0.000 0.992 546 D CA 1.637 55.702 54.000 0.108 0.000 0.833 546 D CB -0.553 40.300 40.800 0.089 0.000 0.954 546 D HN 0.432 nan 8.370 nan 0.000 0.455 547 G N 1.573 110.462 108.800 0.148 0.000 2.484 547 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 547 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 547 G C 1.612 176.517 174.900 0.008 0.000 1.219 547 G CA 0.365 45.496 45.100 0.052 0.000 0.791 547 G HN 0.136 nan 8.290 nan 0.000 0.550 548 I N 1.584 122.207 120.570 0.089 0.000 2.185 548 I HA -0.193 3.977 4.170 0.000 0.000 0.246 548 I C 2.906 179.064 176.117 0.068 0.000 1.088 548 I CA 1.802 63.145 61.300 0.071 0.000 1.347 548 I CB -1.619 36.513 38.000 0.219 0.000 1.041 548 I HN 0.129 nan 8.210 nan 0.000 0.415 549 T N 0.526 115.139 114.554 0.098 0.000 2.746 549 T HA -0.200 4.150 4.350 0.000 0.000 0.267 549 T C 1.750 176.468 174.700 0.030 0.000 1.039 549 T CA 1.910 64.049 62.100 0.065 0.000 1.142 549 T CB -0.416 68.489 68.868 0.063 0.000 0.866 549 T HN 0.316 nan 8.240 nan 0.000 0.444 550 N N 0.804 119.515 118.700 0.019 0.000 2.166 550 N HA -0.079 4.661 4.740 0.000 0.000 0.186 550 N C 1.771 177.269 175.510 -0.019 0.000 1.019 550 N CA 1.140 54.189 53.050 -0.001 0.000 0.856 550 N CB -0.078 38.405 38.487 -0.007 0.000 0.993 550 N HN 0.361 nan 8.380 nan 0.000 0.426 551 K N -0.002 120.376 120.400 -0.037 0.000 2.002 551 K HA -0.085 4.236 4.320 0.000 0.000 0.209 551 K C 1.658 178.241 176.600 -0.027 0.000 1.048 551 K CA 1.424 57.679 56.287 -0.054 0.000 0.930 551 K CB -0.249 32.194 32.500 -0.094 0.000 0.714 551 K HN 0.015 nan 8.250 nan 0.000 0.438 552 V N 2.469 122.377 119.914 -0.011 0.000 2.392 552 V HA -0.259 3.861 4.120 0.000 0.000 0.249 552 V C 1.963 178.056 176.094 -0.001 0.000 1.059 552 V CA 1.950 64.250 62.300 -0.001 0.000 1.051 552 V CB -0.709 31.124 31.823 0.016 0.000 0.658 552 V HN 0.415 nan 8.190 nan 0.000 0.455 553 N N 0.074 118.774 118.700 -0.000 0.000 2.216 553 N HA -0.091 4.649 4.740 0.000 0.000 0.183 553 N C 2.088 177.596 175.510 -0.004 0.000 1.017 553 N CA 1.568 54.617 53.050 -0.001 0.000 0.861 553 N CB -0.303 38.185 38.487 0.002 0.000 0.986 553 N HN 0.416 nan 8.380 nan 0.000 0.428 554 S N 0.289 115.984 115.700 -0.007 0.000 2.383 554 S HA -0.024 4.446 4.470 0.000 0.000 0.227 554 S C 2.213 176.812 174.600 -0.002 0.000 1.026 554 S CA 0.527 58.724 58.200 -0.006 0.000 0.981 554 S CB -0.168 63.024 63.200 -0.013 0.000 0.818 554 S HN 0.070 nan 8.310 nan 0.000 0.472 555 V N 2.060 121.971 119.914 -0.004 0.000 2.427 555 V HA -0.101 4.019 4.120 0.000 0.000 0.248 555 V C 1.968 178.065 176.094 0.004 0.000 1.051 555 V CA 1.382 63.683 62.300 0.003 0.000 1.048 555 V CB -0.566 31.256 31.823 -0.002 0.000 0.666 555 V HN 0.471 nan 8.190 nan 0.000 0.456 556 I N -0.507 120.060 120.570 -0.005 0.000 2.546 556 I HA -0.170 4.000 4.170 0.000 0.000 0.255 556 I C 2.450 178.557 176.117 -0.018 0.000 1.163 556 I CA 1.171 62.462 61.300 -0.015 0.000 1.457 556 I CB -0.294 37.695 38.000 -0.017 0.000 1.092 556 I HN 0.386 nan 8.210 nan 0.000 0.434 557 E N 0.995 121.190 120.200 -0.008 0.000 2.047 557 E HA -0.183 4.168 4.350 0.000 0.000 0.191 557 E C 1.911 178.512 176.600 0.002 0.000 0.987 557 E CA 0.846 57.243 56.400 -0.005 0.000 0.799 557 E CB 0.163 29.864 29.700 0.002 0.000 0.752 557 E HN 0.233 nan 8.360 nan 0.000 0.449 558 K N -0.020 120.390 120.400 0.017 0.000 2.360 558 K HA -0.061 4.259 4.320 0.000 0.000 0.201 558 K C 0.586 177.209 176.600 0.039 0.000 1.046 558 K CA 0.644 56.957 56.287 0.043 0.000 0.945 558 K CB 0.063 32.603 32.500 0.067 0.000 0.750 558 K HN 0.184 nan 8.250 nan 0.000 0.464 559 M N 2.333 121.925 119.600 -0.014 0.000 2.754 559 M HA 0.150 4.630 4.480 0.000 0.000 0.327 559 M C -0.462 175.750 176.300 -0.147 0.000 1.288 559 M CA -0.685 54.552 55.300 -0.104 0.000 1.324 559 M CB -0.393 32.148 32.600 -0.099 0.000 1.169 559 M HN -0.136 nan 8.290 nan 0.000 0.494 560 N N 2.268 120.882 118.700 -0.144 0.000 2.407 560 N HA 0.030 4.770 4.740 0.000 0.000 0.250 560 N C 0.577 175.958 175.510 -0.215 0.000 1.236 560 N CA 0.450 53.425 53.050 -0.125 0.000 0.879 560 N CB 0.793 39.244 38.487 -0.059 0.000 1.088 560 N HN 0.548 nan 8.380 nan 0.000 0.450 561 T N -1.044 113.371 114.554 -0.232 0.000 2.900 561 T HA 0.019 4.369 4.350 0.000 0.000 0.307 561 T C 0.290 174.708 174.700 -0.470 0.000 1.065 561 T CA -0.544 61.347 62.100 -0.349 0.000 1.105 561 T CB 0.999 69.627 68.868 -0.400 0.000 0.979 561 T HN 0.437 nan 8.240 nan 0.000 0.544 562 Q N 1.530 121.074 119.800 -0.426 0.000 2.267 562 Q HA 0.401 4.741 4.340 0.000 0.000 0.255 562 Q C -1.223 174.511 176.000 -0.443 0.000 0.923 562 Q CA -0.641 54.958 55.803 -0.341 0.000 0.925 562 Q CB 0.428 29.031 28.738 -0.226 0.000 1.195 562 Q HN 0.702 nan 8.270 nan 0.000 0.417 563 F N 0.171 120.083 119.950 -0.063 0.000 2.362 563 F HA 0.290 4.817 4.527 0.000 0.000 0.340 563 F C 0.962 176.743 175.800 -0.031 0.000 1.088 563 F CA -0.708 57.267 58.000 -0.042 0.000 1.096 563 F CB 0.538 39.517 39.000 -0.035 0.000 1.486 563 F HN 0.372 nan 8.300 nan 0.000 0.500 564 T N 1.525 116.207 114.554 0.214 0.000 2.923 564 T HA 0.341 4.692 4.350 0.000 0.000 0.304 564 T C -0.312 174.438 174.700 0.083 0.000 1.044 564 T CA 0.458 62.621 62.100 0.105 0.000 1.141 564 T CB -0.222 68.697 68.868 0.085 0.000 1.023 564 T HN 0.676 nan 8.240 nan 0.000 0.533 565 A N 3.161 126.013 122.820 0.054 0.000 2.667 565 A HA 0.575 4.895 4.320 0.000 0.000 0.291 565 A C -0.162 177.447 177.584 0.041 0.000 1.123 565 A CA -0.870 51.198 52.037 0.052 0.000 0.832 565 A CB 0.580 19.611 19.000 0.051 0.000 1.396 565 A HN 0.887 nan 8.150 nan 0.000 0.401 566 V N 0.228 120.164 119.914 0.036 0.000 2.975 566 V HA 1.010 5.130 4.120 0.000 0.000 0.318 566 V C 0.812 176.923 176.094 0.029 0.000 1.077 566 V CA -0.082 62.234 62.300 0.026 0.000 1.000 566 V CB 1.161 32.992 31.823 0.014 0.000 1.066 566 V HN 1.202 nan 8.190 nan 0.000 0.452 567 G N 1.168 109.982 108.800 0.022 0.000 2.631 567 G HA2 0.472 4.432 3.960 0.000 0.000 0.271 567 G HA3 0.472 4.432 3.960 0.000 0.000 0.271 567 G C -0.446 174.445 174.900 -0.015 0.000 1.302 567 G CA -0.669 44.446 45.100 0.024 0.000 1.002 567 G HN 0.890 nan 8.290 nan 0.000 0.519 568 K N -0.592 119.782 120.400 -0.043 0.000 2.443 568 K HA 0.412 4.732 4.320 0.000 0.000 0.251 568 K C -0.921 175.449 176.600 -0.384 0.000 0.972 568 K CA -0.669 55.491 56.287 -0.212 0.000 0.833 568 K CB 2.601 34.971 32.500 -0.216 0.000 1.317 568 K HN 0.535 nan 8.250 nan 0.000 0.441 569 E N 1.181 121.021 120.200 -0.600 0.000 2.244 569 E HA 0.492 4.842 4.350 0.000 0.000 0.266 569 E C -1.189 174.870 176.600 -0.903 0.000 0.914 569 E CA -0.730 55.353 56.400 -0.528 0.000 0.794 569 E CB 1.631 31.192 29.700 -0.233 0.000 1.210 569 E HN 0.248 nan 8.360 nan 0.000 0.414 570 F N 1.086 121.040 119.950 0.006 0.000 2.578 570 F HA 0.200 4.727 4.527 0.000 0.000 0.311 570 F C 0.346 176.148 175.800 0.004 0.000 1.094 570 F CA -1.221 56.782 58.000 0.005 0.000 0.923 570 F CB 1.290 40.293 39.000 0.004 0.000 1.230 570 F HN 0.377 nan 8.300 nan 0.000 0.450 571 N N 0.294 119.096 118.700 0.170 0.000 2.408 571 N HA 0.100 4.840 4.740 0.000 0.000 0.260 571 N C 0.328 175.895 175.510 0.094 0.000 1.242 571 N CA -0.506 52.602 53.050 0.097 0.000 0.959 571 N CB 0.123 38.647 38.487 0.063 0.000 1.201 571 N HN 0.711 nan 8.380 nan 0.000 0.511 572 N N -0.645 118.091 118.700 0.059 0.000 2.666 572 N HA -0.095 4.645 4.740 0.000 0.000 0.194 572 N C 0.185 175.715 175.510 0.033 0.000 1.220 572 N CA 0.288 53.364 53.050 0.043 0.000 0.928 572 N CB -0.179 38.326 38.487 0.030 0.000 0.997 572 N HN 0.447 nan 8.380 nan 0.000 0.447 573 L N -0.090 121.158 121.223 0.040 0.000 3.229 573 L HA 0.244 4.584 4.340 0.000 0.000 0.286 573 L C 0.043 176.930 176.870 0.028 0.000 1.239 573 L CA 0.068 54.924 54.840 0.027 0.000 1.035 573 L CB 0.447 42.521 42.059 0.024 0.000 1.408 573 L HN 0.155 nan 8.230 nan 0.000 0.593 574 E N -0.310 119.916 120.200 0.043 0.000 3.167 574 E HA 0.114 4.464 4.350 0.000 0.000 0.210 574 E C 0.875 177.435 176.600 -0.065 0.000 1.004 574 E CA -0.220 56.197 56.400 0.028 0.000 1.256 574 E CB 0.902 30.694 29.700 0.153 0.000 1.193 574 E HN 0.076 nan 8.360 nan 0.000 0.448 575 R N 1.165 121.631 120.500 -0.057 0.000 2.075 575 R HA -0.019 4.321 4.340 0.000 0.000 0.232 575 R C 1.917 178.132 176.300 -0.141 0.000 1.126 575 R CA 1.609 57.656 56.100 -0.089 0.000 0.963 575 R CB 0.094 30.366 30.300 -0.047 0.000 0.858 575 R HN 0.116 nan 8.270 nan 0.000 0.435 576 R N -0.358 120.073 120.500 -0.115 0.000 2.073 576 R HA -0.070 4.270 4.340 0.000 0.000 0.234 576 R C 2.377 178.568 176.300 -0.182 0.000 1.134 576 R CA 1.760 57.789 56.100 -0.118 0.000 0.952 576 R CB -0.547 29.706 30.300 -0.079 0.000 0.850 576 R HN 0.241 nan 8.270 nan 0.000 0.433 577 I N 0.873 121.311 120.570 -0.220 0.000 2.286 577 I HA -0.272 3.898 4.170 0.000 0.000 0.248 577 I C 2.570 178.297 176.117 -0.650 0.000 1.115 577 I CA 1.318 62.431 61.300 -0.313 0.000 1.392 577 I CB -0.171 37.702 38.000 -0.211 0.000 1.065 577 I HN 0.325 nan 8.210 nan 0.000 0.418 578 E N 0.868 120.541 120.200 -0.877 0.000 2.085 578 E HA -0.258 4.092 4.350 0.000 0.000 0.194 578 E C 1.767 178.091 176.600 -0.460 0.000 0.994 578 E CA 1.428 57.172 56.400 -1.093 0.000 0.801 578 E CB 0.088 29.443 29.700 -0.575 0.000 0.743 578 E HN 0.462 nan 8.360 nan 0.000 0.453 579 N N 0.773 119.304 118.700 -0.283 0.000 2.270 579 N HA -0.119 4.621 4.740 0.000 0.000 0.181 579 N C 1.884 177.307 175.510 -0.144 0.000 1.016 579 N CA 0.444 53.398 53.050 -0.161 0.000 0.870 579 N CB -0.252 38.165 38.487 -0.116 0.000 0.979 579 N HN 0.262 nan 8.380 nan 0.000 0.431 580 L N 1.045 122.166 121.223 -0.170 0.000 2.017 580 L HA -0.178 4.162 4.340 0.000 0.000 0.208 580 L C 1.966 178.770 176.870 -0.110 0.000 1.073 580 L CA 1.506 56.270 54.840 -0.127 0.000 0.745 580 L CB -0.333 41.655 42.059 -0.119 0.000 0.894 580 L HN 0.122 nan 8.230 nan 0.000 0.432 581 N N 0.198 118.823 118.700 -0.126 0.000 2.166 581 N HA -0.283 4.457 4.740 0.000 0.000 0.186 581 N C 1.813 177.313 175.510 -0.017 0.000 1.019 581 N CA 1.542 54.574 53.050 -0.030 0.000 0.856 581 N CB -0.024 38.495 38.487 0.053 0.000 0.993 581 N HN 0.102 nan 8.380 nan 0.000 0.426 582 K N 1.323 121.694 120.400 -0.047 0.000 2.057 582 K HA -0.084 4.237 4.320 0.000 0.000 0.206 582 K C 1.889 178.462 176.600 -0.045 0.000 1.050 582 K CA 1.380 57.653 56.287 -0.024 0.000 0.935 582 K CB -0.315 32.164 32.500 -0.034 0.000 0.715 582 K HN 0.180 nan 8.250 nan 0.000 0.439 583 K N -0.201 120.154 120.400 -0.075 0.000 2.057 583 K HA -0.095 4.225 4.320 0.000 0.000 0.207 583 K C 1.778 178.290 176.600 -0.146 0.000 1.049 583 K CA 1.459 57.689 56.287 -0.096 0.000 0.931 583 K CB -0.086 32.353 32.500 -0.101 0.000 0.714 583 K HN 0.020 nan 8.250 nan 0.000 0.440 584 V N 1.929 121.743 119.914 -0.168 0.000 2.261 584 V HA -0.256 3.864 4.120 0.000 0.000 0.246 584 V C 1.828 177.759 176.094 -0.272 0.000 1.047 584 V CA 2.158 64.273 62.300 -0.308 0.000 1.015 584 V CB -0.491 31.208 31.823 -0.206 0.000 0.642 584 V HN 0.420 nan 8.190 nan 0.000 0.446 585 D N 0.004 120.370 120.400 -0.057 0.000 2.104 585 D HA -0.168 4.472 4.640 0.000 0.000 0.194 585 D C 1.956 178.292 176.300 0.059 0.000 0.994 585 D CA 1.527 55.565 54.000 0.064 0.000 0.830 585 D CB -0.379 40.472 40.800 0.084 0.000 0.959 585 D HN 0.416 nan 8.370 nan 0.000 0.452 586 D N -0.023 120.381 120.400 0.006 0.000 2.144 586 D HA -0.082 4.558 4.640 0.000 0.000 0.199 586 D C 2.131 178.435 176.300 0.007 0.000 0.984 586 D CA 1.198 55.209 54.000 0.018 0.000 0.834 586 D CB -0.556 40.242 40.800 -0.004 0.000 0.955 586 D HN 0.259 nan 8.370 nan 0.000 0.465 587 G N 0.072 108.823 108.800 -0.083 0.000 2.446 587 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 587 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 587 G C 1.637 176.542 174.900 0.008 0.000 1.168 587 G CA 0.233 45.265 45.100 -0.114 0.000 0.771 587 G HN 0.273 nan 8.290 nan 0.000 0.551 588 F N -0.265 119.719 119.950 0.056 0.000 2.171 588 F HA -0.027 4.500 4.527 0.000 0.000 0.300 588 F C 2.504 178.413 175.800 0.181 0.000 1.090 588 F CA 0.256 58.323 58.000 0.112 0.000 1.293 588 F CB -0.113 39.002 39.000 0.191 0.000 1.013 588 F HN 0.124 nan 8.300 nan 0.000 0.486 589 L N 0.665 122.094 121.223 0.342 0.000 2.042 589 L HA -0.237 4.103 4.340 0.000 0.000 0.210 589 L C 1.708 178.705 176.870 0.213 0.000 1.076 589 L CA 1.898 56.901 54.840 0.272 0.000 0.749 589 L CB -0.919 41.247 42.059 0.178 0.000 0.893 589 L HN -0.049 nan 8.230 nan 0.000 0.432 590 D N -0.307 120.175 120.400 0.136 0.000 2.097 590 D HA -0.199 4.441 4.640 0.000 0.000 0.195 590 D C 2.327 178.683 176.300 0.093 0.000 0.989 590 D CA 1.950 56.005 54.000 0.092 0.000 0.827 590 D CB -0.214 40.603 40.800 0.029 0.000 0.966 590 D HN 0.425 nan 8.370 nan 0.000 0.456 591 I N -0.564 120.026 120.570 0.033 0.000 2.179 591 I HA -0.244 3.926 4.170 0.000 0.000 0.242 591 I C 2.251 178.322 176.117 -0.077 0.000 1.088 591 I CA 1.063 62.312 61.300 -0.085 0.000 1.357 591 I CB -0.289 37.585 38.000 -0.210 0.000 1.051 591 I HN 0.098 nan 8.210 nan 0.000 0.409 592 W N 0.868 122.245 121.300 0.128 0.000 2.363 592 W HA -0.184 4.477 4.660 0.000 0.000 0.296 592 W C 2.793 179.370 176.519 0.096 0.000 1.212 592 W CA 1.332 58.734 57.345 0.096 0.000 1.260 592 W CB -0.631 28.866 29.460 0.062 0.000 1.131 592 W HN 0.008 nan 8.180 nan 0.000 0.530 593 T N -0.604 114.139 114.554 0.315 0.000 2.708 593 T HA -0.321 4.029 4.350 0.000 0.000 0.266 593 T C 1.331 176.145 174.700 0.190 0.000 1.037 593 T CA 1.683 63.912 62.100 0.215 0.000 1.146 593 T CB -0.858 68.110 68.868 0.167 0.000 0.865 593 T HN 0.259 nan 8.240 nan 0.000 0.435 594 Y N 2.646 122.976 120.300 0.051 0.000 2.145 594 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 594 Y C 2.280 178.187 175.900 0.013 0.000 1.145 594 Y CA 1.415 59.524 58.100 0.015 0.000 1.148 594 Y CB -0.381 38.069 38.460 -0.018 0.000 0.981 594 Y HN 0.093 nan 8.280 nan 0.000 0.507 595 N N 0.707 119.528 118.700 0.202 0.000 2.084 595 N HA -0.197 4.543 4.740 0.000 0.000 0.190 595 N C 2.000 177.538 175.510 0.047 0.000 1.030 595 N CA 1.577 54.675 53.050 0.080 0.000 0.849 595 N CB -0.896 37.626 38.487 0.058 0.000 1.012 595 N HN 0.556 nan 8.380 nan 0.000 0.423 596 A N 1.396 124.296 122.820 0.133 0.000 1.858 596 A HA -0.157 4.163 4.320 0.000 0.000 0.216 596 A C 2.130 179.722 177.584 0.012 0.000 1.190 596 A CA 1.548 53.643 52.037 0.098 0.000 0.617 596 A CB -0.697 18.380 19.000 0.128 0.000 0.827 596 A HN 0.336 nan 8.150 nan 0.000 0.443 597 E N -0.500 119.691 120.200 -0.014 0.000 2.085 597 E HA -0.164 4.186 4.350 0.000 0.000 0.194 597 E C 2.020 178.551 176.600 -0.114 0.000 0.994 597 E CA 1.026 57.392 56.400 -0.055 0.000 0.801 597 E CB -0.227 29.443 29.700 -0.050 0.000 0.743 597 E HN 0.569 nan 8.360 nan 0.000 0.453 598 L N 0.559 121.653 121.223 -0.216 0.000 2.056 598 L HA -0.171 4.170 4.340 0.000 0.000 0.207 598 L C 2.503 179.290 176.870 -0.137 0.000 1.078 598 L CA 0.641 55.330 54.840 -0.251 0.000 0.749 598 L CB -0.192 41.582 42.059 -0.476 0.000 0.901 598 L HN 0.236 nan 8.230 nan 0.000 0.433 599 L N -0.481 120.686 121.223 -0.094 0.000 2.012 599 L HA -0.216 4.125 4.340 0.000 0.000 0.210 599 L C 2.377 179.222 176.870 -0.041 0.000 1.073 599 L CA 1.743 56.555 54.840 -0.048 0.000 0.748 599 L CB -0.573 41.481 42.059 -0.009 0.000 0.891 599 L HN -0.039 nan 8.230 nan 0.000 0.431 600 V N -0.549 119.343 119.914 -0.036 0.000 2.287 600 V HA -0.327 3.793 4.120 0.000 0.000 0.248 600 V C 2.601 178.673 176.094 -0.037 0.000 1.053 600 V CA 1.979 64.261 62.300 -0.029 0.000 1.027 600 V CB -0.547 31.263 31.823 -0.021 0.000 0.646 600 V HN 0.443 nan 8.190 nan 0.000 0.447 601 L N -1.035 120.159 121.223 -0.049 0.000 2.012 601 L HA -0.223 4.118 4.340 0.000 0.000 0.210 601 L C 2.447 179.291 176.870 -0.044 0.000 1.073 601 L CA 1.662 56.474 54.840 -0.048 0.000 0.748 601 L CB -0.407 41.614 42.059 -0.064 0.000 0.891 601 L HN 0.330 nan 8.230 nan 0.000 0.431 602 L N -0.578 120.614 121.223 -0.051 0.000 2.056 602 L HA -0.160 4.181 4.340 0.000 0.000 0.207 602 L C 2.587 179.436 176.870 -0.036 0.000 1.078 602 L CA 1.550 56.365 54.840 -0.042 0.000 0.749 602 L CB -1.020 41.012 42.059 -0.046 0.000 0.901 602 L HN 0.196 nan 8.230 nan 0.000 0.433 603 E N -0.500 119.677 120.200 -0.039 0.000 2.204 603 E HA -0.137 4.213 4.350 0.000 0.000 0.194 603 E C 1.928 178.504 176.600 -0.039 0.000 0.989 603 E CA 0.429 56.804 56.400 -0.043 0.000 0.824 603 E CB -0.199 29.475 29.700 -0.044 0.000 0.756 603 E HN 0.448 nan 8.360 nan 0.000 0.477 604 N N 1.113 119.795 118.700 -0.030 0.000 2.084 604 N HA -0.180 4.560 4.740 0.000 0.000 0.190 604 N C 1.797 177.298 175.510 -0.016 0.000 1.030 604 N CA 1.176 54.212 53.050 -0.022 0.000 0.849 604 N CB -0.303 38.172 38.487 -0.019 0.000 1.012 604 N HN 0.180 nan 8.380 nan 0.000 0.423 605 E N 1.136 121.327 120.200 -0.016 0.000 2.058 605 E HA -0.107 4.243 4.350 0.000 0.000 0.194 605 E C 1.782 178.385 176.600 0.005 0.000 0.997 605 E CA 1.214 57.611 56.400 -0.005 0.000 0.801 605 E CB 0.059 29.753 29.700 -0.009 0.000 0.746 605 E HN 0.126 nan 8.360 nan 0.000 0.450 606 R N -0.306 120.189 120.500 -0.008 0.000 2.120 606 R HA -0.053 4.287 4.340 0.000 0.000 0.234 606 R C 2.375 178.668 176.300 -0.012 0.000 1.123 606 R CA 1.638 57.734 56.100 -0.008 0.000 0.975 606 R CB -0.968 29.306 30.300 -0.043 0.000 0.866 606 R HN 0.287 nan 8.270 nan 0.000 0.446 607 T N 1.987 116.519 114.554 -0.038 0.000 2.770 607 T HA 0.007 4.357 4.350 0.000 0.000 0.263 607 T C 2.041 176.730 174.700 -0.019 0.000 1.039 607 T CA 0.784 62.846 62.100 -0.063 0.000 1.142 607 T CB -0.121 68.706 68.868 -0.068 0.000 0.868 607 T HN 0.116 nan 8.240 nan 0.000 0.435 608 L N 1.047 122.288 121.223 0.029 0.000 2.079 608 L HA -0.133 4.208 4.340 0.000 0.000 0.210 608 L C 2.389 179.308 176.870 0.081 0.000 1.081 608 L CA 1.256 56.138 54.840 0.070 0.000 0.752 608 L CB -0.655 41.426 42.059 0.037 0.000 0.896 608 L HN 0.217 nan 8.230 nan 0.000 0.433 609 D N -0.385 120.071 120.400 0.094 0.000 2.178 609 D HA -0.177 4.463 4.640 0.000 0.000 0.202 609 D C 1.891 178.270 176.300 0.131 0.000 0.974 609 D CA 0.889 54.990 54.000 0.170 0.000 0.841 609 D CB -0.085 40.847 40.800 0.220 0.000 0.953 609 D HN 0.182 nan 8.370 nan 0.000 0.478 610 F N 2.173 122.051 119.950 -0.121 0.000 2.069 610 F HA -0.239 4.288 4.527 0.000 0.000 0.298 610 F C 2.375 178.028 175.800 -0.245 0.000 1.113 610 F CA 1.630 59.493 58.000 -0.229 0.000 1.214 610 F CB -0.486 38.334 39.000 -0.299 0.000 0.978 610 F HN 0.032 nan 8.300 nan 0.000 0.474 611 H N -0.425 118.539 119.070 -0.177 0.000 2.319 611 H HA -0.171 4.385 4.556 0.000 0.000 0.299 611 H C 2.067 177.213 175.328 -0.304 0.000 1.092 611 H CA 1.784 57.672 56.048 -0.266 0.000 1.302 611 H CB -0.931 28.731 29.762 -0.168 0.000 1.373 611 H HN 0.299 nan 8.280 nan 0.000 0.497 612 D N 0.187 120.547 120.400 -0.068 0.000 2.116 612 D HA -0.151 4.489 4.640 0.000 0.000 0.193 612 D C 2.461 178.592 176.300 -0.281 0.000 0.998 612 D CA 1.626 55.562 54.000 -0.106 0.000 0.836 612 D CB -0.177 40.661 40.800 0.065 0.000 0.951 612 D HN 0.219 nan 8.370 nan 0.000 0.449 613 S N -0.563 114.798 115.700 -0.565 0.000 2.356 613 S HA -0.157 4.314 4.470 0.000 0.000 0.223 613 S C 1.848 176.062 174.600 -0.643 0.000 1.032 613 S CA 1.301 58.879 58.200 -1.036 0.000 1.005 613 S CB -0.342 61.999 63.200 -1.430 0.000 0.867 613 S HN 0.232 nan 8.310 nan 0.000 0.449 614 N N 1.178 119.476 118.700 -0.668 0.000 2.069 614 N HA -0.088 4.652 4.740 0.000 0.000 0.191 614 N C 1.841 176.930 175.510 -0.702 0.000 1.031 614 N CA 1.531 54.135 53.050 -0.744 0.000 0.852 614 N CB -1.041 36.825 38.487 -1.036 0.000 1.018 614 N HN 0.294 nan 8.380 nan 0.000 0.423 615 V N 1.452 120.977 119.914 -0.649 0.000 2.255 615 V HA -0.237 3.883 4.120 0.000 0.000 0.247 615 V C 2.587 178.535 176.094 -0.243 0.000 1.051 615 V CA 1.820 63.853 62.300 -0.444 0.000 1.018 615 V CB -0.470 31.158 31.823 -0.326 0.000 0.641 615 V HN 0.303 nan 8.190 nan 0.000 0.445 616 R N 0.444 120.818 120.500 -0.210 0.000 2.117 616 R HA -0.203 4.137 4.340 0.000 0.000 0.243 616 R C 2.067 178.401 176.300 0.056 0.000 1.143 616 R CA 2.138 58.228 56.100 -0.016 0.000 0.968 616 R CB -0.360 29.959 30.300 0.030 0.000 0.863 616 R HN 0.544 nan 8.270 nan 0.000 0.444 617 N N 0.407 119.053 118.700 -0.090 0.000 2.244 617 N HA -0.153 4.587 4.740 0.000 0.000 0.183 617 N C 1.542 177.042 175.510 -0.017 0.000 1.016 617 N CA 0.980 53.996 53.050 -0.056 0.000 0.866 617 N CB -0.266 38.137 38.487 -0.141 0.000 0.980 617 N HN 0.199 nan 8.380 nan 0.000 0.430 618 L N 0.174 121.362 121.223 -0.059 0.000 2.027 618 L HA -0.117 4.223 4.340 0.000 0.000 0.206 618 L C 2.141 179.072 176.870 0.101 0.000 1.074 618 L CA 1.453 56.282 54.840 -0.019 0.000 0.745 618 L CB -1.045 40.950 42.059 -0.106 0.000 0.898 618 L HN 0.105 nan 8.230 nan 0.000 0.433 619 Y N 1.157 121.490 120.300 0.056 0.000 2.040 619 Y HA -0.324 4.226 4.550 0.000 0.000 0.275 619 Y C 2.372 178.387 175.900 0.192 0.000 1.171 619 Y CA 2.485 60.699 58.100 0.190 0.000 1.123 619 Y CB -0.382 38.239 38.460 0.268 0.000 0.963 619 Y HN 0.400 nan 8.280 nan 0.000 0.493 620 E N -0.157 120.153 120.200 0.184 0.000 2.472 620 E HA -0.169 4.181 4.350 0.000 0.000 0.200 620 E C 1.970 178.561 176.600 -0.014 0.000 1.046 620 E CA 0.624 57.057 56.400 0.055 0.000 0.871 620 E CB -0.081 29.699 29.700 0.133 0.000 0.806 620 E HN 0.472 nan 8.360 nan 0.000 0.533 621 K N 0.830 121.226 120.400 -0.006 0.000 2.186 621 K HA -0.036 4.284 4.320 0.000 0.000 0.202 621 K C 1.901 178.458 176.600 -0.072 0.000 1.052 621 K CA 0.426 56.703 56.287 -0.018 0.000 0.965 621 K CB 0.376 32.884 32.500 0.012 0.000 0.746 621 K HN -0.035 nan 8.250 nan 0.000 0.457 622 V N 1.723 121.567 119.914 -0.116 0.000 2.302 622 V HA -0.169 3.951 4.120 0.000 0.000 0.243 622 V C 2.363 178.152 176.094 -0.507 0.000 1.036 622 V CA 1.675 63.813 62.300 -0.270 0.000 1.020 622 V CB -0.341 31.352 31.823 -0.216 0.000 0.657 622 V HN 0.369 nan 8.190 nan 0.000 0.453 623 K N 0.898 120.995 120.400 -0.504 0.000 2.127 623 K HA -0.255 4.065 4.320 0.000 0.000 0.208 623 K C 2.158 178.599 176.600 -0.265 0.000 1.047 623 K CA 2.154 58.184 56.287 -0.428 0.000 0.927 623 K CB -0.281 32.123 32.500 -0.160 0.000 0.716 623 K HN 0.606 nan 8.250 nan 0.000 0.450 624 S N -0.422 115.174 115.700 -0.175 0.000 2.522 624 S HA -0.068 4.402 4.470 0.000 0.000 0.227 624 S C 1.768 176.310 174.600 -0.096 0.000 0.986 624 S CA 0.418 58.559 58.200 -0.097 0.000 0.929 624 S CB 0.071 63.242 63.200 -0.048 0.000 0.769 624 S HN 0.408 nan 8.310 nan 0.000 0.529 625 Q N 0.750 120.452 119.800 -0.164 0.000 2.036 625 Q HA 0.143 4.483 4.340 0.000 0.000 0.195 625 Q C 2.180 178.111 176.000 -0.115 0.000 0.971 625 Q CA 1.264 57.001 55.803 -0.111 0.000 0.826 625 Q CB -0.308 28.316 28.738 -0.191 0.000 0.896 625 Q HN 0.518 nan 8.270 nan 0.000 0.449 626 L N 0.376 121.371 121.223 -0.381 0.000 1.921 626 L HA -0.242 4.098 4.340 0.000 0.000 0.219 626 L C 1.243 178.039 176.870 -0.124 0.000 1.081 626 L CA 1.547 56.176 54.840 -0.351 0.000 0.771 626 L CB -0.645 41.020 42.059 -0.656 0.000 0.888 626 L HN 0.288 nan 8.230 nan 0.000 0.433 627 K N -2.136 118.164 120.400 -0.166 0.000 7.391 627 K HA -0.238 4.082 4.320 0.000 0.000 0.269 627 K C 1.261 177.822 176.600 -0.065 0.000 1.207 627 K CA 1.348 57.591 56.287 -0.073 0.000 1.026 627 K CB -1.295 31.196 32.500 -0.014 0.000 0.623 627 K HN 0.199 nan 8.250 nan 0.000 0.718 628 N N 1.329 120.018 118.700 -0.018 0.000 2.290 628 N HA -0.009 4.731 4.740 0.000 0.000 0.179 628 N C 0.967 176.482 175.510 0.007 0.000 1.016 628 N CA 1.145 54.213 53.050 0.031 0.000 0.871 628 N CB -0.360 38.168 38.487 0.068 0.000 0.987 628 N HN 0.367 nan 8.380 nan 0.000 0.431 629 N N 0.935 119.612 118.700 -0.038 0.000 2.651 629 N HA 0.021 4.762 4.740 0.000 0.000 0.193 629 N C 0.278 175.637 175.510 -0.253 0.000 1.149 629 N CA 0.082 53.090 53.050 -0.072 0.000 0.933 629 N CB 0.181 38.612 38.487 -0.093 0.000 0.974 629 N HN 0.187 nan 8.380 nan 0.000 0.448 630 A N 0.922 123.391 122.820 -0.585 0.000 2.586 630 A HA 0.442 4.762 4.320 0.000 0.000 0.291 630 A C -1.522 175.629 177.584 -0.722 0.000 1.062 630 A CA -1.028 50.516 52.037 -0.822 0.000 0.666 630 A CB 1.231 19.840 19.000 -0.651 0.000 1.281 630 A HN 0.177 nan 8.150 nan 0.000 0.421 631 K N 0.854 120.920 120.400 -0.556 0.000 2.316 631 K HA 0.674 4.994 4.320 0.000 0.000 0.251 631 K C -0.909 175.636 176.600 -0.091 0.000 0.934 631 K CA -0.565 55.587 56.287 -0.224 0.000 0.802 631 K CB 2.197 34.650 32.500 -0.079 0.000 1.171 631 K HN 0.582 nan 8.250 nan 0.000 0.426 632 E N 2.987 123.144 120.200 -0.071 0.000 2.265 632 E HA 0.057 4.407 4.350 0.000 0.000 0.272 632 E C 0.042 176.564 176.600 -0.129 0.000 1.067 632 E CA -0.006 56.287 56.400 -0.177 0.000 0.900 632 E CB 0.568 30.180 29.700 -0.146 0.000 1.017 632 E HN 0.486 nan 8.360 nan 0.000 0.431 633 I N 1.349 121.830 120.570 -0.149 0.000 5.672 633 I HA 0.293 4.463 4.170 0.000 0.000 0.229 633 I C 1.164 177.229 176.117 -0.087 0.000 0.911 633 I CA -0.132 61.120 61.300 -0.081 0.000 1.682 633 I CB 0.035 38.005 38.000 -0.049 0.000 1.427 633 I HN 0.476 nan 8.210 nan 0.000 0.459 634 G N -1.071 107.690 108.800 -0.066 0.000 2.766 634 G HA2 0.252 4.212 3.960 0.000 0.000 0.288 634 G HA3 0.252 4.212 3.960 0.000 0.000 0.288 634 G C -0.727 174.167 174.900 -0.010 0.000 1.408 634 G CA -0.432 44.640 45.100 -0.046 0.000 0.852 634 G HN 0.359 nan 8.290 nan 0.000 0.487 635 N N -0.556 118.164 118.700 0.033 0.000 2.701 635 N HA -0.229 4.511 4.740 0.000 0.000 0.250 635 N C 1.364 176.941 175.510 0.112 0.000 1.046 635 N CA 1.987 55.091 53.050 0.090 0.000 0.733 635 N CB -0.879 37.675 38.487 0.112 0.000 0.973 635 N HN 2.098 nan 8.380 nan 0.000 0.541 636 G N -1.301 107.526 108.800 0.045 0.000 2.305 636 G HA2 -0.340 3.620 3.960 0.000 0.000 0.287 636 G HA3 -0.340 3.620 3.960 0.000 0.000 0.287 636 G C 0.281 175.279 174.900 0.162 0.000 1.036 636 G CA 0.501 45.658 45.100 0.095 0.000 0.887 636 G HN 0.580 nan 8.290 nan 0.000 0.505 637 C N -0.707 118.583 119.300 -0.018 0.000 2.435 637 C HA 0.839 5.299 4.460 0.000 0.000 0.333 637 C C 0.207 175.045 174.990 -0.254 0.000 1.202 637 C CA -0.976 58.044 59.018 0.004 0.000 1.830 637 C CB 0.823 28.601 27.740 0.062 0.000 2.326 637 C HN 0.346 nan 8.230 nan 0.000 0.507 638 F N 1.116 121.057 119.950 -0.015 0.000 2.492 638 F HA 0.493 5.020 4.527 0.000 0.000 0.327 638 F C 0.327 176.003 175.800 -0.206 0.000 1.079 638 F CA -0.547 57.347 58.000 -0.176 0.000 0.967 638 F CB 1.045 39.835 39.000 -0.351 0.000 1.169 638 F HN 0.526 nan 8.300 nan 0.000 0.472 639 E N 2.737 122.906 120.200 -0.052 0.000 2.129 639 E HA 0.346 4.696 4.350 0.000 0.000 0.268 639 E C -1.221 175.327 176.600 -0.087 0.000 0.900 639 E CA -0.586 55.805 56.400 -0.015 0.000 0.755 639 E CB 0.777 30.502 29.700 0.042 0.000 1.117 639 E HN 0.432 nan 8.360 nan 0.000 0.410 640 F N 2.877 122.868 119.950 0.069 0.000 2.553 640 F HA 0.017 4.544 4.527 0.000 0.000 0.356 640 F C 0.988 176.914 175.800 0.209 0.000 1.142 640 F CA 0.506 58.564 58.000 0.097 0.000 1.322 640 F CB 0.523 39.650 39.000 0.211 0.000 1.126 640 F HN 0.669 nan 8.300 nan 0.000 0.599 641 Y N 0.010 120.522 120.300 0.354 0.000 2.353 641 Y HA -0.076 4.475 4.550 0.000 0.000 0.294 641 Y C 1.838 177.907 175.900 0.282 0.000 1.135 641 Y CA 0.283 58.517 58.100 0.223 0.000 1.176 641 Y CB 0.011 38.544 38.460 0.121 0.000 1.124 641 Y HN 0.619 nan 8.280 nan 0.000 0.537 642 H N -0.423 118.864 119.070 0.361 0.000 2.708 642 H HA 0.184 4.740 4.556 0.000 0.000 0.309 642 H C -0.447 174.954 175.328 0.122 0.000 1.084 642 H CA -0.751 55.416 56.048 0.200 0.000 1.165 642 H CB -0.249 29.608 29.762 0.159 0.000 1.388 642 H HN -0.218 nan 8.280 nan 0.000 0.553 643 K N 1.536 122.096 120.400 0.267 0.000 4.047 643 K HA -0.217 4.103 4.320 0.000 0.000 0.379 643 K C 0.265 176.728 176.600 -0.228 0.000 0.767 643 K CA 0.851 57.165 56.287 0.044 0.000 0.823 643 K CB -1.458 31.074 32.500 0.053 0.000 1.888 643 K HN 0.695 nan 8.250 nan 0.000 0.316 644 C N 1.799 120.829 119.300 -0.450 0.000 2.454 644 C HA 0.649 5.109 4.460 0.000 0.000 0.336 644 C C 0.580 175.395 174.990 -0.292 0.000 1.189 644 C CA -1.103 57.627 59.018 -0.479 0.000 1.877 644 C CB 1.317 28.685 27.740 -0.621 0.000 2.348 644 C HN 0.807 nan 8.230 nan 0.000 0.508 645 D N 1.455 121.741 120.400 -0.190 0.000 2.478 645 D HA 0.186 4.827 4.640 0.000 0.000 0.274 645 D C 0.378 176.649 176.300 -0.048 0.000 1.234 645 D CA -0.259 53.683 54.000 -0.096 0.000 1.069 645 D CB 0.090 40.844 40.800 -0.075 0.000 1.113 645 D HN 0.577 nan 8.370 nan 0.000 0.571 646 D N -0.805 119.594 120.400 -0.001 0.000 2.178 646 D HA -0.049 4.592 4.640 0.000 0.000 0.201 646 D C 1.838 178.129 176.300 -0.014 0.000 0.980 646 D CA 1.901 55.918 54.000 0.029 0.000 0.842 646 D CB -0.441 40.383 40.800 0.041 0.000 0.948 646 D HN 0.515 nan 8.370 nan 0.000 0.472 647 A N -0.308 122.494 122.820 -0.030 0.000 2.015 647 A HA -0.130 4.190 4.320 0.000 0.000 0.219 647 A C 2.324 179.886 177.584 -0.036 0.000 1.163 647 A CA 1.088 53.103 52.037 -0.037 0.000 0.646 647 A CB -0.786 18.188 19.000 -0.043 0.000 0.806 647 A HN 0.434 nan 8.150 nan 0.000 0.448 648 C N -1.073 118.201 119.300 -0.042 0.000 2.519 648 C HA 0.072 4.532 4.460 0.000 0.000 0.281 648 C C 2.660 177.671 174.990 0.035 0.000 1.331 648 C CA 1.082 60.092 59.018 -0.013 0.000 1.725 648 C CB -0.863 26.832 27.740 -0.075 0.000 2.079 648 C HN 0.574 nan 8.230 nan 0.000 0.496 649 M N 0.918 120.520 119.600 0.004 0.000 2.195 649 M HA -0.117 4.363 4.480 0.000 0.000 0.260 649 M C 1.805 178.074 176.300 -0.052 0.000 1.066 649 M CA 1.588 56.902 55.300 0.024 0.000 1.089 649 M CB -1.569 31.068 32.600 0.062 0.000 1.377 649 M HN 0.464 nan 8.290 nan 0.000 0.411 650 E N 0.531 120.698 120.200 -0.056 0.000 2.482 650 E HA -0.060 4.290 4.350 0.000 0.000 0.196 650 E C 1.736 178.309 176.600 -0.045 0.000 1.047 650 E CA 1.094 57.449 56.400 -0.077 0.000 0.869 650 E CB -0.056 29.608 29.700 -0.060 0.000 0.836 650 E HN 0.508 nan 8.360 nan 0.000 0.520 651 S N -1.901 113.804 115.700 0.009 0.000 2.503 651 S HA 0.056 4.526 4.470 0.000 0.000 0.217 651 S C 1.744 176.389 174.600 0.076 0.000 0.999 651 S CA 0.377 58.610 58.200 0.057 0.000 0.914 651 S CB 0.176 63.438 63.200 0.103 0.000 0.782 651 S HN 0.083 nan 8.310 nan 0.000 0.520 652 V N 3.141 123.065 119.914 0.017 0.000 2.300 652 V HA 0.013 4.133 4.120 0.000 0.000 0.241 652 V C 2.059 178.034 176.094 -0.199 0.000 1.034 652 V CA 1.501 63.748 62.300 -0.090 0.000 1.021 652 V CB -0.720 31.049 31.823 -0.091 0.000 0.662 652 V HN 0.608 nan 8.190 nan 0.000 0.458 653 R N 1.462 121.716 120.500 -0.410 0.000 4.160 653 R HA 0.108 4.449 4.340 0.000 0.000 0.216 653 R C 0.805 176.992 176.300 -0.189 0.000 2.009 653 R CA 0.615 56.298 56.100 -0.695 0.000 1.664 653 R CB -0.595 29.015 30.300 -1.149 0.000 1.216 653 R HN 0.450 nan 8.270 nan 0.000 0.648 654 N N -0.687 117.971 118.700 -0.069 0.000 1.963 654 N HA 0.002 4.742 4.740 0.000 0.000 0.244 654 N C 0.816 176.342 175.510 0.028 0.000 1.288 654 N CA 0.988 54.038 53.050 -0.001 0.000 0.800 654 N CB 1.137 39.616 38.487 -0.013 0.000 1.293 654 N HN 0.408 nan 8.380 nan 0.000 0.483 655 G N 0.446 109.262 108.800 0.027 0.000 2.176 655 G HA2 -0.328 3.632 3.960 0.000 0.000 0.232 655 G HA3 -0.328 3.632 3.960 0.000 0.000 0.232 655 G C 0.951 175.886 174.900 0.058 0.000 0.986 655 G CA 1.386 46.510 45.100 0.041 0.000 0.643 655 G HN 0.509 nan 8.290 nan 0.000 0.522 656 T N -2.596 111.994 114.554 0.061 0.000 2.671 656 T HA 0.110 4.460 4.350 0.000 0.000 0.250 656 T C 1.635 176.403 174.700 0.114 0.000 1.068 656 T CA 1.641 63.775 62.100 0.056 0.000 1.177 656 T CB -0.360 68.522 68.868 0.023 0.000 0.876 656 T HN 1.344 nan 8.240 nan 0.000 0.405 657 Y N 2.629 122.909 120.300 -0.034 0.000 2.657 657 Y HA -0.449 4.101 4.550 0.000 0.000 0.483 657 Y C -0.044 175.819 175.900 -0.062 0.000 1.002 657 Y CA 2.307 60.394 58.100 -0.022 0.000 3.149 657 Y CB -1.624 36.844 38.460 0.014 0.000 0.997 657 Y HN 0.694 nan 8.280 nan 0.000 0.589 658 D N -1.623 118.746 120.400 -0.050 0.000 5.148 658 D HA -0.152 4.488 4.640 0.000 0.000 0.234 658 D C -1.136 174.977 176.300 -0.311 0.000 1.348 658 D CA 1.610 55.524 54.000 -0.144 0.000 1.228 658 D CB -1.173 39.533 40.800 -0.157 0.000 0.664 658 D HN 0.595 nan 8.370 nan 0.000 0.328 659 Y N -0.048 120.158 120.300 -0.157 0.000 2.349 659 Y HA 0.103 4.653 4.550 0.000 0.000 0.294 659 Y C -2.330 173.564 175.900 -0.009 0.000 1.063 659 Y CA -1.620 56.396 58.100 -0.140 0.000 1.685 659 Y CB 0.521 38.792 38.460 -0.314 0.000 1.184 659 Y HN 0.221 nan 8.280 nan 0.000 0.442 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.157 63.100 0.094 0.000 0.800 660 P CB 0.000 31.741 31.700 0.069 0.000 0.726