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 2wbu_1_A DATA FIRST_RESID 399 DATA SEQUENCE THTCDYAGCG KTYTKSSHLK AHLRTHTGEK PYHCDWDGCG WKFARSDELT DATA SEQUENCE RHYRKHTGHR PFQCQKCDRA FSRSDHLALH MKRHF 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 399 T HA 0.000 nan 4.350 nan 0.000 0.228 399 T C 0.000 174.589 174.700 -0.185 0.000 1.109 399 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 399 T CB 0.000 68.786 68.868 -0.137 0.000 0.612 400 H N 2.496 121.610 119.070 0.073 0.000 2.628 400 H HA 0.491 5.068 4.556 0.036 0.000 0.250 400 H C -0.308 175.106 175.328 0.142 0.000 1.442 400 H CA -0.133 55.981 56.048 0.111 0.000 1.282 400 H CB 0.708 30.558 29.762 0.146 0.000 1.487 400 H HN 0.299 nan 8.280 nan 0.000 0.544 401 T N 1.518 116.175 114.554 0.171 0.000 2.882 401 T HA 0.028 4.399 4.350 0.035 0.000 0.287 401 T C 0.509 175.318 174.700 0.182 0.000 0.992 401 T CA -0.368 61.815 62.100 0.138 0.000 1.076 401 T CB 1.262 70.173 68.868 0.072 0.000 0.961 401 T HN 0.595 nan 8.240 nan 0.000 0.490 402 C N 5.448 124.867 119.300 0.198 0.000 2.218 402 C HA 0.262 4.743 4.460 0.035 0.000 0.353 402 C C 0.726 175.837 174.990 0.202 0.000 1.070 402 C CA -1.048 58.127 59.018 0.262 0.000 1.497 402 C CB -2.254 25.701 27.740 0.358 0.000 1.951 402 C HN 0.857 nan 8.230 nan 0.000 0.493 403 D N 3.091 123.587 120.400 0.161 0.000 3.060 403 D HA 0.072 4.733 4.640 0.035 0.000 0.245 403 D C -0.357 175.995 176.300 0.086 0.000 1.274 403 D CA -0.236 53.824 54.000 0.099 0.000 0.864 403 D CB -0.588 40.250 40.800 0.063 0.000 1.073 403 D HN 0.699 nan 8.370 nan 0.000 0.473 404 Y N 1.098 121.372 120.300 -0.044 0.000 2.327 404 Y HA 0.428 5.000 4.550 0.036 0.000 0.336 404 Y C 1.247 177.033 175.900 -0.189 0.000 1.035 404 Y CA 0.238 58.238 58.100 -0.167 0.000 1.165 404 Y CB 0.702 38.934 38.460 -0.380 0.000 1.181 404 Y HN 0.351 nan 8.280 nan 0.000 0.494 405 A N 4.168 126.673 122.820 -0.525 0.000 5.218 405 A HA -0.315 4.026 4.320 0.035 0.000 0.318 405 A C 1.336 178.855 177.584 -0.108 0.000 1.887 405 A CA 1.538 53.373 52.037 -0.336 0.000 0.712 405 A CB -2.036 16.825 19.000 -0.231 0.000 1.343 405 A HN 1.575 nan 8.150 nan 0.000 0.377 406 G N -1.545 107.245 108.800 -0.016 0.000 3.899 406 G HA2 0.421 4.402 3.960 0.035 0.000 0.293 406 G HA3 0.421 4.402 3.960 0.035 0.000 0.293 406 G C 0.202 175.146 174.900 0.073 0.000 1.054 406 G CA 0.985 46.099 45.100 0.023 0.000 0.846 406 G HN 1.492 nan 8.290 nan 0.000 0.525 407 C N 1.221 120.586 119.300 0.108 0.000 2.648 407 C HA 0.498 4.979 4.460 0.035 0.000 0.419 407 C C 1.853 176.914 174.990 0.118 0.000 1.352 407 C CA 0.524 59.652 59.018 0.182 0.000 1.816 407 C CB -0.028 27.903 27.740 0.319 0.000 2.598 407 C HN 0.394 nan 8.230 nan 0.000 0.598 408 G N 4.550 113.405 108.800 0.092 0.000 3.383 408 G HA2 0.181 4.162 3.960 0.035 0.000 0.251 408 G HA3 0.181 4.162 3.960 0.035 0.000 0.251 408 G C 0.244 175.141 174.900 -0.006 0.000 1.203 408 G CA -0.053 45.069 45.100 0.037 0.000 0.852 408 G HN 0.734 nan 8.290 nan 0.000 0.531 409 K N 1.007 121.402 120.400 -0.009 0.000 2.182 409 K HA 0.569 4.911 4.320 0.035 0.000 0.262 409 K C -0.394 176.119 176.600 -0.145 0.000 0.957 409 K CA -0.347 55.850 56.287 -0.150 0.000 0.842 409 K CB 1.740 34.092 32.500 -0.246 0.000 1.099 409 K HN 0.167 nan 8.250 nan 0.000 0.438 410 T N -0.820 113.555 114.554 -0.298 0.000 2.900 410 T HA 0.541 4.912 4.350 0.035 0.000 0.295 410 T C -1.085 173.395 174.700 -0.367 0.000 1.044 410 T CA -0.840 61.171 62.100 -0.148 0.000 0.995 410 T CB 0.672 69.508 68.868 -0.053 0.000 1.072 410 T HN 0.330 nan 8.240 nan 0.000 0.473 411 Y N 0.117 120.479 120.300 0.104 0.000 2.536 411 Y HA 0.484 5.056 4.550 0.037 0.000 0.347 411 Y C 1.514 177.527 175.900 0.187 0.000 1.000 411 Y CA -1.071 57.104 58.100 0.125 0.000 1.051 411 Y CB 2.357 40.892 38.460 0.125 0.000 1.259 411 Y HN 0.871 nan 8.280 nan 0.000 0.468 412 T N -1.808 112.941 114.554 0.325 0.000 3.324 412 T HA 0.243 4.614 4.350 0.035 0.000 0.250 412 T C -0.042 174.775 174.700 0.194 0.000 1.059 412 T CA -0.100 62.152 62.100 0.253 0.000 0.951 412 T CB -0.461 68.513 68.868 0.177 0.000 1.030 412 T HN 0.515 nan 8.240 nan 0.000 0.576 413 K N 0.221 120.652 120.400 0.052 0.000 2.592 413 K HA 0.326 4.667 4.320 0.035 0.000 0.265 413 K C 0.941 177.141 176.600 -0.666 0.000 1.006 413 K CA -0.043 56.044 56.287 -0.334 0.000 0.907 413 K CB 1.287 33.475 32.500 -0.520 0.000 1.309 413 K HN -0.104 nan 8.250 nan 0.000 0.452 414 S N 1.790 116.810 115.700 -1.134 0.000 2.389 414 S HA -0.218 4.273 4.470 0.035 0.000 0.231 414 S C 1.590 175.981 174.600 -0.347 0.000 1.052 414 S CA 2.626 60.310 58.200 -0.859 0.000 1.053 414 S CB -0.198 62.778 63.200 -0.375 0.000 0.886 414 S HN 0.709 nan 8.310 nan 0.000 0.456 415 S N -0.881 114.627 115.700 -0.319 0.000 2.522 415 S HA 0.044 4.535 4.470 0.035 0.000 0.227 415 S C 1.460 175.989 174.600 -0.119 0.000 0.986 415 S CA 0.644 58.731 58.200 -0.187 0.000 0.929 415 S CB -0.759 62.338 63.200 -0.172 0.000 0.769 415 S HN 0.844 nan 8.310 nan 0.000 0.529 416 H N -0.194 118.770 119.070 -0.176 0.000 2.448 416 H HA 0.198 4.775 4.556 0.034 0.000 0.292 416 H C 1.988 177.001 175.328 -0.525 0.000 1.035 416 H CA 0.792 56.681 56.048 -0.264 0.000 1.349 416 H CB 0.035 29.702 29.762 -0.159 0.000 1.425 416 H HN 0.306 nan 8.280 nan 0.000 0.539 417 L N 1.919 122.977 121.223 -0.275 0.000 2.083 417 L HA -0.167 4.194 4.340 0.035 0.000 0.209 417 L C 2.203 179.039 176.870 -0.058 0.000 1.083 417 L CA 1.770 56.494 54.840 -0.194 0.000 0.752 417 L CB -0.373 41.726 42.059 0.066 0.000 0.899 417 L HN 0.076 nan 8.230 nan 0.000 0.433 418 K N -0.538 119.834 120.400 -0.047 0.000 2.057 418 K HA -0.071 4.270 4.320 0.035 0.000 0.206 418 K C 2.021 178.612 176.600 -0.015 0.000 1.050 418 K CA 1.295 57.578 56.287 -0.006 0.000 0.935 418 K CB -0.330 32.167 32.500 -0.005 0.000 0.715 418 K HN 0.339 nan 8.250 nan 0.000 0.439 419 A N 0.572 123.377 122.820 -0.026 0.000 1.940 419 A HA -0.239 4.102 4.320 0.035 0.000 0.219 419 A C 2.030 179.579 177.584 -0.059 0.000 1.176 419 A CA 2.041 54.069 52.037 -0.015 0.000 0.631 419 A CB -1.040 17.961 19.000 0.001 0.000 0.814 419 A HN 0.729 nan 8.150 nan 0.000 0.446 420 H N -0.533 118.412 119.070 -0.208 0.000 2.462 420 H HA 0.130 4.707 4.556 0.036 0.000 0.292 420 H C 1.543 176.816 175.328 -0.092 0.000 1.049 420 H CA 1.299 57.237 56.048 -0.183 0.000 1.334 420 H CB -0.243 29.334 29.762 -0.309 0.000 1.404 420 H HN 0.368 nan 8.280 nan 0.000 0.544 421 L N -0.019 121.113 121.223 -0.151 0.000 2.275 421 L HA -0.055 4.306 4.340 0.035 0.000 0.215 421 L C 2.287 179.033 176.870 -0.208 0.000 1.119 421 L CA 0.781 55.557 54.840 -0.107 0.000 0.790 421 L CB -0.223 41.858 42.059 0.037 0.000 0.919 421 L HN 0.315 nan 8.230 nan 0.000 0.443 422 R N -0.456 119.928 120.500 -0.194 0.000 2.237 422 R HA -0.113 4.248 4.340 0.035 0.000 0.219 422 R C 2.320 178.478 176.300 -0.236 0.000 1.080 422 R CA 1.623 57.629 56.100 -0.158 0.000 0.995 422 R CB -0.416 29.840 30.300 -0.073 0.000 0.875 422 R HN 0.498 nan 8.270 nan 0.000 0.462 423 T N -1.850 112.458 114.554 -0.411 0.000 2.867 423 T HA -0.115 4.256 4.350 0.035 0.000 0.268 423 T C 1.540 175.936 174.700 -0.507 0.000 1.057 423 T CA 0.967 62.789 62.100 -0.464 0.000 1.136 423 T CB -0.182 68.342 68.868 -0.574 0.000 0.874 423 T HN 0.306 nan 8.240 nan 0.000 0.466 424 H N 1.164 119.986 119.070 -0.413 0.000 2.525 424 H HA 0.153 4.730 4.556 0.035 0.000 0.275 424 H C 2.656 177.740 175.328 -0.406 0.000 0.984 424 H CA 1.671 57.382 56.048 -0.561 0.000 1.264 424 H CB -0.074 28.943 29.762 -1.243 0.000 1.432 424 H HN 0.681 nan 8.280 nan 0.000 0.549 425 T N -3.531 110.912 114.554 -0.185 0.000 3.015 425 T HA 0.261 4.632 4.350 0.035 0.000 0.250 425 T C 1.894 176.548 174.700 -0.077 0.000 1.057 425 T CA 0.939 62.980 62.100 -0.098 0.000 1.066 425 T CB 0.373 69.203 68.868 -0.064 0.000 0.959 425 T HN 0.412 nan 8.240 nan 0.000 0.488 426 G N 1.305 110.046 108.800 -0.098 0.000 2.267 426 G HA2 -0.253 3.728 3.960 0.035 0.000 0.257 426 G HA3 -0.253 3.728 3.960 0.035 0.000 0.257 426 G C -0.011 174.848 174.900 -0.068 0.000 0.998 426 G CA 0.136 45.187 45.100 -0.083 0.000 0.620 426 G HN 0.610 nan 8.290 nan 0.000 0.529 427 E N 0.975 121.140 120.200 -0.057 0.000 2.900 427 E HA 0.094 4.465 4.350 0.035 0.000 0.259 427 E C 0.357 176.942 176.600 -0.024 0.000 0.918 427 E CA 1.002 57.378 56.400 -0.040 0.000 0.960 427 E CB 0.262 29.939 29.700 -0.039 0.000 0.908 427 E HN 0.538 nan 8.360 nan 0.000 0.511 428 K N 4.832 125.227 120.400 -0.009 0.000 2.579 428 K HA 0.224 4.565 4.320 0.035 0.000 0.225 428 K C -1.980 174.664 176.600 0.072 0.000 0.992 428 K CA -1.408 54.904 56.287 0.042 0.000 1.018 428 K CB 1.556 34.052 32.500 -0.007 0.000 1.249 428 K HN 0.112 nan 8.250 nan 0.000 0.489 429 P HA -0.054 nan 4.420 nan 0.000 0.241 429 P C -0.799 176.196 177.300 -0.508 0.000 1.191 429 P CA 0.526 63.383 63.100 -0.405 0.000 0.771 429 P CB 0.178 31.452 31.700 -0.710 0.000 0.929 430 Y N -0.162 120.295 120.300 0.261 0.000 2.587 430 Y HA 0.283 4.850 4.550 0.028 0.000 0.328 430 Y C 0.735 176.917 175.900 0.469 0.000 0.980 430 Y CA -0.771 57.493 58.100 0.272 0.000 1.272 430 Y CB 0.077 38.676 38.460 0.232 0.000 1.094 430 Y HN -0.006 nan 8.280 nan 0.000 0.503 431 H N 1.501 120.735 119.070 0.274 0.000 2.517 431 H HA 0.196 4.774 4.556 0.036 0.000 0.317 431 H C -0.355 175.146 175.328 0.289 0.000 1.080 431 H CA -1.047 55.141 56.048 0.233 0.000 1.301 431 H CB 1.355 31.203 29.762 0.142 0.000 1.425 431 H HN 0.672 nan 8.280 nan 0.000 0.471 432 C N 3.667 123.216 119.300 0.414 0.000 2.648 432 C HA -0.055 4.426 4.460 0.035 0.000 0.415 432 C C 1.320 176.564 174.990 0.423 0.000 1.366 432 C CA 0.003 59.231 59.018 0.350 0.000 1.756 432 C CB -1.011 26.998 27.740 0.448 0.000 2.549 432 C HN 0.845 nan 8.230 nan 0.000 0.597 433 D N 4.122 124.842 120.400 0.533 0.000 2.460 433 D HA 0.154 4.815 4.640 0.035 0.000 0.229 433 D C 0.026 176.542 176.300 0.359 0.000 1.170 433 D CA -0.209 54.027 54.000 0.394 0.000 0.827 433 D CB -0.012 40.976 40.800 0.313 0.000 0.973 433 D HN 0.751 nan 8.370 nan 0.000 0.496 434 W N 1.548 122.977 121.300 0.216 0.000 2.311 434 W HA 0.175 4.856 4.660 0.034 0.000 0.310 434 W C 0.084 176.615 176.519 0.020 0.000 1.274 434 W CA -0.608 56.756 57.345 0.032 0.000 1.215 434 W CB 0.483 29.746 29.460 -0.327 0.000 1.227 434 W HN -0.010 nan 8.180 nan 0.000 0.523 435 D N 2.965 123.206 120.400 -0.265 0.000 2.772 435 D HA 0.056 4.717 4.640 0.035 0.000 0.227 435 D C 1.419 177.775 176.300 0.093 0.000 1.114 435 D CA 2.521 56.454 54.000 -0.111 0.000 0.832 435 D CB 0.393 41.057 40.800 -0.227 0.000 1.154 435 D HN 0.724 nan 8.370 nan 0.000 0.514 436 G N 2.593 111.459 108.800 0.110 0.000 2.180 436 G HA2 -0.409 3.572 3.960 0.035 0.000 0.263 436 G HA3 -0.409 3.572 3.960 0.035 0.000 0.263 436 G C 1.441 176.471 174.900 0.217 0.000 0.989 436 G CA 0.736 45.920 45.100 0.141 0.000 0.692 436 G HN 0.719 nan 8.290 nan 0.000 0.526 437 C N -0.999 118.482 119.300 0.303 0.000 2.739 437 C HA 0.506 4.987 4.460 0.035 0.000 0.285 437 C C 2.918 178.112 174.990 0.340 0.000 1.301 437 C CA 2.523 61.792 59.018 0.418 0.000 1.700 437 C CB -0.821 27.269 27.740 0.584 0.000 2.147 437 C HN 2.341 nan 8.230 nan 0.000 0.510 438 G N -1.344 107.616 108.800 0.267 0.000 2.195 438 G HA2 -0.263 3.718 3.960 0.035 0.000 0.246 438 G HA3 -0.263 3.718 3.960 0.035 0.000 0.246 438 G C -0.113 174.781 174.900 -0.009 0.000 0.984 438 G CA 0.284 45.436 45.100 0.088 0.000 0.633 438 G HN 0.613 nan 8.290 nan 0.000 0.525 439 W N 1.251 122.538 121.300 -0.022 0.000 2.170 439 W HA 0.648 5.324 4.660 0.027 0.000 0.336 439 W C 0.829 177.158 176.519 -0.317 0.000 1.283 439 W CA 0.306 57.494 57.345 -0.262 0.000 1.224 439 W CB 0.615 29.855 29.460 -0.367 0.000 1.132 439 W HN 0.078 nan 8.180 nan 0.000 0.571 440 K N 1.825 121.957 120.400 -0.447 0.000 2.482 440 K HA 0.677 5.018 4.320 0.035 0.000 0.257 440 K C -1.538 174.678 176.600 -0.642 0.000 0.969 440 K CA -0.893 55.220 56.287 -0.290 0.000 0.842 440 K CB 2.083 34.394 32.500 -0.316 0.000 1.359 440 K HN 0.150 nan 8.250 nan 0.000 0.441 441 F N -0.487 119.567 119.950 0.173 0.000 2.613 441 F HA 0.393 4.936 4.527 0.027 0.000 0.310 441 F C 0.689 176.636 175.800 0.245 0.000 1.085 441 F CA -0.962 57.141 58.000 0.172 0.000 0.945 441 F CB 1.797 40.877 39.000 0.133 0.000 1.298 441 F HN 0.638 nan 8.300 nan 0.000 0.455 442 A N 1.267 124.291 122.820 0.341 0.000 2.119 442 A HA 0.193 4.534 4.320 0.035 0.000 0.216 442 A C 0.778 178.590 177.584 0.380 0.000 1.152 442 A CA 0.871 53.068 52.037 0.267 0.000 0.708 442 A CB -0.140 18.933 19.000 0.122 0.000 0.805 442 A HN 0.645 nan 8.150 nan 0.000 0.460 443 R N -0.931 119.762 120.500 0.322 0.000 2.575 443 R HA 0.288 4.649 4.340 0.035 0.000 0.293 443 R C 1.052 177.188 176.300 -0.274 0.000 0.983 443 R CA 0.399 56.526 56.100 0.045 0.000 0.887 443 R CB 1.684 31.992 30.300 0.014 0.000 1.184 443 R HN 0.358 nan 8.270 nan 0.000 0.445 444 S N 0.911 116.137 115.700 -0.791 0.000 2.399 444 S HA -0.176 4.315 4.470 0.035 0.000 0.231 444 S C 1.198 175.592 174.600 -0.343 0.000 1.022 444 S CA 1.557 59.257 58.200 -0.833 0.000 0.983 444 S CB -0.108 62.582 63.200 -0.850 0.000 0.803 444 S HN 0.759 nan 8.310 nan 0.000 0.480 445 D N 1.290 121.544 120.400 -0.243 0.000 2.277 445 D HA -0.058 4.603 4.640 0.035 0.000 0.208 445 D C 1.719 177.908 176.300 -0.184 0.000 0.962 445 D CA 0.940 54.845 54.000 -0.159 0.000 0.865 445 D CB -0.434 40.300 40.800 -0.111 0.000 0.939 445 D HN 0.492 nan 8.370 nan 0.000 0.510 446 E N 0.458 120.530 120.200 -0.213 0.000 2.152 446 E HA -0.083 4.288 4.350 0.035 0.000 0.192 446 E C 1.974 178.169 176.600 -0.675 0.000 0.983 446 E CA 0.275 56.492 56.400 -0.305 0.000 0.818 446 E CB -0.360 29.257 29.700 -0.139 0.000 0.758 446 E HN 0.265 nan 8.360 nan 0.000 0.467 447 L N 0.020 120.854 121.223 -0.649 0.000 2.093 447 L HA -0.075 4.286 4.340 0.035 0.000 0.208 447 L C 2.056 178.732 176.870 -0.323 0.000 1.085 447 L CA 1.947 56.356 54.840 -0.720 0.000 0.755 447 L CB -0.868 41.055 42.059 -0.226 0.000 0.904 447 L HN 0.090 nan 8.230 nan 0.000 0.435 448 T N 0.143 114.615 114.554 -0.137 0.000 2.652 448 T HA -0.181 4.191 4.350 0.035 0.000 0.267 448 T C 1.922 176.609 174.700 -0.021 0.000 1.039 448 T CA 1.798 63.912 62.100 0.023 0.000 1.153 448 T CB -0.212 68.661 68.868 0.008 0.000 0.863 448 T HN 0.414 nan 8.240 nan 0.000 0.428 449 R N 0.148 120.577 120.500 -0.119 0.000 2.091 449 R HA -0.159 4.202 4.340 0.035 0.000 0.238 449 R C 2.321 178.532 176.300 -0.149 0.000 1.136 449 R CA 1.783 57.812 56.100 -0.117 0.000 0.959 449 R CB -0.780 29.438 30.300 -0.137 0.000 0.856 449 R HN 0.513 nan 8.270 nan 0.000 0.437 450 H N 0.537 119.375 119.070 -0.387 0.000 2.265 450 H HA -0.175 4.399 4.556 0.030 0.000 0.295 450 H C 1.762 176.906 175.328 -0.305 0.000 1.084 450 H CA 2.033 57.815 56.048 -0.444 0.000 1.261 450 H CB -0.639 28.729 29.762 -0.656 0.000 1.360 450 H HN 0.251 nan 8.280 nan 0.000 0.487 451 Y N 0.062 120.274 120.300 -0.147 0.000 2.348 451 Y HA -0.245 4.318 4.550 0.021 0.000 0.285 451 Y C 2.633 178.433 175.900 -0.167 0.000 1.173 451 Y CA 1.053 59.092 58.100 -0.101 0.000 1.263 451 Y CB -0.023 38.473 38.460 0.060 0.000 0.974 451 Y HN 0.188 nan 8.280 nan 0.000 0.547 452 R N -0.014 120.480 120.500 -0.010 0.000 2.236 452 R HA -0.073 4.288 4.340 0.035 0.000 0.208 452 R C 1.967 178.186 176.300 -0.134 0.000 1.036 452 R CA 0.633 56.719 56.100 -0.025 0.000 1.001 452 R CB 0.046 30.347 30.300 0.002 0.000 0.896 452 R HN 0.322 nan 8.270 nan 0.000 0.464 453 K N -0.427 119.795 120.400 -0.297 0.000 2.007 453 K HA -0.099 4.242 4.320 0.035 0.000 0.206 453 K C 1.786 178.124 176.600 -0.436 0.000 1.047 453 K CA 1.016 57.069 56.287 -0.390 0.000 0.937 453 K CB -0.225 31.929 32.500 -0.576 0.000 0.718 453 K HN 0.277 nan 8.250 nan 0.000 0.438 454 H N 0.744 119.456 119.070 -0.596 0.000 2.265 454 H HA -0.122 4.457 4.556 0.040 0.000 0.295 454 H C 2.457 177.470 175.328 -0.525 0.000 1.084 454 H CA 2.298 57.811 56.048 -0.891 0.000 1.261 454 H CB -0.680 28.020 29.762 -1.769 0.000 1.360 454 H HN 0.404 nan 8.280 nan 0.000 0.487 455 T N -2.644 111.804 114.554 -0.176 0.000 3.023 455 T HA 0.112 4.483 4.350 0.035 0.000 0.266 455 T C 1.788 176.504 174.700 0.027 0.000 1.093 455 T CA 1.126 63.238 62.100 0.020 0.000 1.129 455 T CB -0.337 68.589 68.868 0.096 0.000 0.899 455 T HN 0.606 nan 8.240 nan 0.000 0.491 456 G N 1.341 110.131 108.800 -0.017 0.000 2.203 456 G HA2 -0.319 3.662 3.960 0.035 0.000 0.263 456 G HA3 -0.319 3.662 3.960 0.035 0.000 0.263 456 G C -0.042 174.902 174.900 0.074 0.000 1.012 456 G CA 0.473 45.574 45.100 0.001 0.000 0.749 456 G HN 0.965 nan 8.290 nan 0.000 0.512 457 H N 0.704 119.762 119.070 -0.020 0.000 2.964 457 H HA 0.334 4.911 4.556 0.035 0.000 0.328 457 H C 0.640 175.967 175.328 -0.001 0.000 1.030 457 H CA -0.056 55.985 56.048 -0.012 0.000 1.445 457 H CB 0.326 30.084 29.762 -0.006 0.000 1.449 457 H HN 0.431 nan 8.280 nan 0.000 0.581 458 R N 5.618 126.046 120.500 -0.119 0.000 2.487 458 R HA 0.203 4.564 4.340 0.035 0.000 0.288 458 R C -2.617 173.523 176.300 -0.267 0.000 1.394 458 R CA -1.891 54.119 56.100 -0.149 0.000 1.155 458 R CB 1.322 31.587 30.300 -0.058 0.000 1.156 458 R HN 0.505 nan 8.270 nan 0.000 0.553 459 P HA 0.034 nan 4.420 nan 0.000 0.245 459 P C -0.600 176.375 177.300 -0.542 0.000 1.212 459 P CA 0.435 63.168 63.100 -0.612 0.000 0.774 459 P CB 0.179 31.375 31.700 -0.841 0.000 0.999 460 F N 0.472 120.403 119.950 -0.033 0.000 2.325 460 F HA 0.413 4.960 4.527 0.034 0.000 0.369 460 F C 0.710 176.589 175.800 0.131 0.000 1.095 460 F CA -0.899 57.139 58.000 0.063 0.000 1.082 460 F CB 1.002 40.062 39.000 0.099 0.000 1.289 460 F HN -0.277 nan 8.300 nan 0.000 0.462 461 Q N 3.135 123.060 119.800 0.208 0.000 2.314 461 Q HA 0.337 4.698 4.340 0.035 0.000 0.259 461 Q C -0.611 175.513 176.000 0.206 0.000 0.951 461 Q CA -0.510 55.385 55.803 0.153 0.000 0.909 461 Q CB 1.281 30.058 28.738 0.065 0.000 1.236 461 Q HN 0.753 nan 8.270 nan 0.000 0.444 462 C N 4.944 124.390 119.300 0.244 0.000 2.648 462 C HA 0.143 4.624 4.460 0.035 0.000 0.415 462 C C 0.895 175.991 174.990 0.177 0.000 1.366 462 C CA -0.212 58.982 59.018 0.293 0.000 1.756 462 C CB -0.157 27.840 27.740 0.429 0.000 2.549 462 C HN 0.878 nan 8.230 nan 0.000 0.597 463 Q N 3.108 122.994 119.800 0.143 0.000 2.403 463 Q HA 0.082 4.443 4.340 0.035 0.000 0.203 463 Q C 1.346 177.357 176.000 0.018 0.000 0.932 463 Q CA 0.832 56.680 55.803 0.075 0.000 0.945 463 Q CB 0.094 28.876 28.738 0.073 0.000 1.045 463 Q HN 0.780 nan 8.270 nan 0.000 0.511 464 K N -0.805 119.586 120.400 -0.016 0.000 2.440 464 K HA 0.137 4.478 4.320 0.035 0.000 0.207 464 K C 0.475 177.006 176.600 -0.115 0.000 1.112 464 K CA 0.227 56.396 56.287 -0.198 0.000 1.036 464 K CB 1.013 33.145 32.500 -0.613 0.000 0.935 464 K HN 0.271 nan 8.250 nan 0.000 0.564 465 C N -2.407 116.947 119.300 0.091 0.000 3.292 465 C HA 0.426 4.907 4.460 0.035 0.000 0.369 465 C C 0.531 175.572 174.990 0.085 0.000 1.664 465 C CA -0.805 58.289 59.018 0.127 0.000 1.204 465 C CB 0.824 28.723 27.740 0.266 0.000 1.978 465 C HN 0.041 nan 8.230 nan 0.000 0.435 466 D N 0.014 120.442 120.400 0.046 0.000 2.317 466 D HA 0.078 4.739 4.640 0.035 0.000 0.211 466 D C 0.733 176.996 176.300 -0.060 0.000 0.966 466 D CA 0.778 54.775 54.000 -0.005 0.000 0.876 466 D CB -0.077 40.714 40.800 -0.016 0.000 0.927 466 D HN 0.373 nan 8.370 nan 0.000 0.519 467 R N 0.471 120.916 120.500 -0.092 0.000 2.491 467 R HA 0.549 4.910 4.340 0.035 0.000 0.283 467 R C -0.158 175.902 176.300 -0.400 0.000 1.072 467 R CA -0.095 55.822 56.100 -0.305 0.000 1.048 467 R CB 1.175 31.227 30.300 -0.414 0.000 0.983 467 R HN -0.038 nan 8.270 nan 0.000 0.450 468 A N 2.833 125.296 122.820 -0.595 0.000 2.430 468 A HA 0.825 5.166 4.320 0.035 0.000 0.300 468 A C -1.279 175.818 177.584 -0.812 0.000 1.124 468 A CA -0.624 51.144 52.037 -0.448 0.000 0.766 468 A CB 1.087 19.977 19.000 -0.183 0.000 1.328 468 A HN 0.544 nan 8.150 nan 0.000 0.424 469 F N -0.593 119.394 119.950 0.061 0.000 2.613 469 F HA 0.437 4.984 4.527 0.034 0.000 0.314 469 F C 1.405 177.298 175.800 0.153 0.000 1.075 469 F CA 0.106 58.165 58.000 0.098 0.000 0.945 469 F CB 2.511 41.576 39.000 0.107 0.000 1.310 469 F HN 0.576 nan 8.300 nan 0.000 0.467 470 S N 0.146 116.032 115.700 0.311 0.000 2.501 470 S HA 0.323 4.814 4.470 0.035 0.000 0.220 470 S C 0.489 175.238 174.600 0.248 0.000 0.997 470 S CA 0.078 58.407 58.200 0.215 0.000 0.919 470 S CB 0.036 63.294 63.200 0.098 0.000 0.778 470 S HN 0.627 nan 8.310 nan 0.000 0.523 471 R N 0.516 121.029 120.500 0.022 0.000 2.795 471 R HA 0.487 4.848 4.340 0.035 0.000 0.275 471 R C 0.906 176.656 176.300 -0.915 0.000 0.981 471 R CA 0.166 55.993 56.100 -0.454 0.000 0.917 471 R CB 1.594 31.538 30.300 -0.593 0.000 1.202 471 R HN 0.257 nan 8.270 nan 0.000 0.469 472 S N -0.242 114.676 115.700 -1.304 0.000 2.436 472 S HA -0.144 4.347 4.470 0.035 0.000 0.228 472 S C 1.208 175.487 174.600 -0.536 0.000 1.014 472 S CA 1.266 58.769 58.200 -1.162 0.000 0.950 472 S CB -0.150 62.510 63.200 -0.901 0.000 0.784 472 S HN 0.758 nan 8.310 nan 0.000 0.504 473 D N 1.430 121.564 120.400 -0.443 0.000 2.149 473 D HA -0.173 4.488 4.640 0.035 0.000 0.201 473 D C 1.663 177.845 176.300 -0.196 0.000 0.972 473 D CA 1.422 55.262 54.000 -0.266 0.000 0.835 473 D CB -1.198 39.473 40.800 -0.215 0.000 0.966 473 D HN 0.669 nan 8.370 nan 0.000 0.476 474 H N -0.368 118.508 119.070 -0.323 0.000 2.352 474 H HA -0.057 4.520 4.556 0.035 0.000 0.299 474 H C 2.104 176.953 175.328 -0.799 0.000 1.097 474 H CA 0.854 56.644 56.048 -0.430 0.000 1.311 474 H CB 0.142 29.728 29.762 -0.293 0.000 1.377 474 H HN 0.072 nan 8.280 nan 0.000 0.504 475 L N 1.045 121.889 121.223 -0.631 0.000 2.027 475 L HA -0.063 4.298 4.340 0.035 0.000 0.206 475 L C 2.525 179.271 176.870 -0.207 0.000 1.074 475 L CA 1.784 56.289 54.840 -0.558 0.000 0.745 475 L CB -0.945 41.037 42.059 -0.128 0.000 0.898 475 L HN 0.183 nan 8.230 nan 0.000 0.433 476 A N -0.375 122.350 122.820 -0.158 0.000 1.917 476 A HA -0.225 4.116 4.320 0.035 0.000 0.219 476 A C 2.337 179.881 177.584 -0.066 0.000 1.182 476 A CA 2.280 54.273 52.037 -0.074 0.000 0.633 476 A CB -1.037 17.912 19.000 -0.085 0.000 0.819 476 A HN 0.533 nan 8.150 nan 0.000 0.448 477 L N -1.759 119.401 121.223 -0.106 0.000 2.093 477 L HA -0.180 4.181 4.340 0.035 0.000 0.208 477 L C 2.632 179.454 176.870 -0.080 0.000 1.085 477 L CA 1.762 56.553 54.840 -0.081 0.000 0.755 477 L CB -0.513 41.498 42.059 -0.079 0.000 0.904 477 L HN 0.749 nan 8.230 nan 0.000 0.435 478 H N -0.898 118.037 119.070 -0.226 0.000 2.326 478 H HA -0.193 4.384 4.556 0.036 0.000 0.301 478 H C 2.322 177.606 175.328 -0.074 0.000 1.081 478 H CA 1.592 57.534 56.048 -0.177 0.000 1.334 478 H CB 0.080 29.690 29.762 -0.254 0.000 1.385 478 H HN -0.012 nan 8.280 nan 0.000 0.504 479 M N 1.264 120.805 119.600 -0.099 0.000 2.151 479 M HA -0.248 4.253 4.480 0.035 0.000 0.256 479 M C 2.071 178.397 176.300 0.043 0.000 1.072 479 M CA 1.944 57.272 55.300 0.047 0.000 1.090 479 M CB -0.836 31.876 32.600 0.187 0.000 1.294 479 M HN 0.408 nan 8.290 nan 0.000 0.415 480 K N -0.904 119.527 120.400 0.050 0.000 2.127 480 K HA -0.198 4.143 4.320 0.035 0.000 0.208 480 K C 1.893 178.506 176.600 0.022 0.000 1.047 480 K CA 1.413 57.764 56.287 0.106 0.000 0.927 480 K CB -0.341 32.181 32.500 0.036 0.000 0.716 480 K HN 0.362 nan 8.250 nan 0.000 0.450 481 R N -0.051 120.350 120.500 -0.166 0.000 2.293 481 R HA -0.093 4.268 4.340 0.035 0.000 0.219 481 R C 1.722 177.819 176.300 -0.339 0.000 1.091 481 R CA 0.718 56.669 56.100 -0.249 0.000 1.004 481 R CB -0.115 29.985 30.300 -0.334 0.000 0.865 481 R HN 0.321 nan 8.270 nan 0.000 0.469 482 H N -1.382 117.480 119.070 -0.346 0.000 2.544 482 H HA 0.089 4.666 4.556 0.035 0.000 0.269 482 H C 0.037 174.881 175.328 -0.807 0.000 0.970 482 H CA 0.626 56.302 56.048 -0.620 0.000 1.219 482 H CB 0.336 29.585 29.762 -0.855 0.000 1.421 482 H HN -0.012 nan 8.280 nan 0.000 0.555 483 F N 0.000 119.977 119.950 0.044 0.000 2.286 483 F HA 0.000 4.548 4.527 0.035 0.000 0.279 483 F CA 0.000 58.013 58.000 0.021 0.000 1.383 483 F CB 0.000 39.008 39.000 0.014 0.000 1.145 483 F HN 0.000 nan 8.300 nan 0.000 0.574