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 3oiz_1_A DATA FIRST_RESID 387 DATA SEQUENCE SNALFGVTSE LSKDGRERIY RVEGQLFYAS VEDFXAAFDF REALDRVVID DATA SEQUENCE VSRAHIWDIS SVQALDXAVL KFRREGAEVR IVGXNEASET XV 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 387 S HA 0.000 nan 4.470 nan 0.000 0.327 387 S C 0.000 174.721 174.600 0.201 0.000 1.055 387 S CA 0.000 58.274 58.200 0.124 0.000 1.107 387 S CB 0.000 63.254 63.200 0.090 0.000 0.593 388 N N 1.897 120.619 118.700 0.037 0.000 2.321 388 N HA 0.306 5.048 4.740 0.004 0.000 0.242 388 N C 1.062 176.459 175.510 -0.189 0.000 1.141 388 N CA 0.326 53.239 53.050 -0.228 0.000 0.864 388 N CB 0.255 38.462 38.487 -0.467 0.000 1.100 388 N HN 0.603 nan 8.380 nan 0.000 0.510 389 A N 0.291 123.107 122.820 -0.007 0.000 2.019 389 A HA 0.077 4.399 4.320 0.004 0.000 0.219 389 A C 1.793 179.409 177.584 0.054 0.000 1.164 389 A CA 0.801 52.844 52.037 0.009 0.000 0.644 389 A CB -0.283 18.737 19.000 0.033 0.000 0.805 389 A HN 0.359 nan 8.150 nan 0.000 0.449 390 L N -1.695 119.627 121.223 0.165 0.000 2.693 390 L HA 0.333 4.675 4.340 0.004 0.000 0.235 390 L C 0.089 177.165 176.870 0.345 0.000 1.127 390 L CA -0.273 54.721 54.840 0.257 0.000 0.914 390 L CB 0.126 42.397 42.059 0.354 0.000 1.193 390 L HN 0.575 nan 8.230 nan 0.000 0.502 391 F N -1.630 118.401 119.950 0.135 0.000 2.643 391 F HA 0.869 5.398 4.527 0.004 0.000 0.314 391 F C -0.385 175.472 175.800 0.094 0.000 1.096 391 F CA -0.928 57.148 58.000 0.128 0.000 0.953 391 F CB 1.250 40.349 39.000 0.165 0.000 1.345 391 F HN -0.215 nan 8.300 nan 0.000 0.468 392 G N 0.678 109.508 108.800 0.050 0.000 2.667 392 G HA2 0.625 4.587 3.960 0.004 0.000 0.298 392 G HA3 0.625 4.587 3.960 0.004 0.000 0.298 392 G C -2.464 172.497 174.900 0.101 0.000 1.377 392 G CA -1.097 43.947 45.100 -0.094 0.000 0.964 392 G HN 0.777 nan 8.290 nan 0.000 0.493 393 V N 1.074 120.994 119.914 0.010 0.000 2.638 393 V HA 0.794 4.916 4.120 0.004 0.000 0.306 393 V C 0.199 176.285 176.094 -0.013 0.000 1.052 393 V CA -0.529 61.792 62.300 0.036 0.000 0.885 393 V CB 1.650 33.431 31.823 -0.071 0.000 0.999 393 V HN 1.190 nan 8.190 nan 0.000 0.424 394 T N 0.690 115.250 114.554 0.010 0.000 2.907 394 T HA 0.919 5.271 4.350 0.004 0.000 0.290 394 T C -0.288 174.366 174.700 -0.076 0.000 1.066 394 T CA -0.467 61.610 62.100 -0.038 0.000 1.012 394 T CB 2.116 70.962 68.868 -0.037 0.000 1.184 394 T HN 0.988 nan 8.240 nan 0.000 0.522 395 S N -0.730 114.867 115.700 -0.172 0.000 2.638 395 S HA 0.752 5.224 4.470 0.004 0.000 0.274 395 S C -1.516 172.942 174.600 -0.236 0.000 1.157 395 S CA -0.871 57.130 58.200 -0.332 0.000 0.826 395 S CB 2.177 64.899 63.200 -0.795 0.000 1.139 395 S HN 1.167 nan 8.310 nan 0.000 0.474 396 E N 0.354 120.409 120.200 -0.241 0.000 2.304 396 E HA 0.528 4.881 4.350 0.004 0.000 0.277 396 E C -2.072 174.433 176.600 -0.158 0.000 0.898 396 E CA -0.817 55.489 56.400 -0.157 0.000 0.764 396 E CB 1.709 31.347 29.700 -0.104 0.000 1.216 396 E HN 0.623 nan 8.360 nan 0.000 0.419 397 L N 3.697 124.846 121.223 -0.124 0.000 2.307 397 L HA 0.443 4.785 4.340 0.004 0.000 0.282 397 L C -0.163 176.665 176.870 -0.069 0.000 1.051 397 L CA -0.052 54.728 54.840 -0.100 0.000 0.804 397 L CB 1.535 43.544 42.059 -0.083 0.000 1.197 397 L HN 0.669 nan 8.230 nan 0.000 0.431 398 S N 3.266 118.932 115.700 -0.057 0.000 2.576 398 S HA 0.096 4.569 4.470 0.004 0.000 0.272 398 S C 0.987 175.568 174.600 -0.032 0.000 1.352 398 S CA -0.134 58.041 58.200 -0.041 0.000 1.021 398 S CB 0.397 63.577 63.200 -0.034 0.000 0.887 398 S HN 0.744 nan 8.310 nan 0.000 0.542 399 K N 0.797 121.181 120.400 -0.026 0.000 2.152 399 K HA -0.143 4.179 4.320 0.004 0.000 0.206 399 K C 1.292 177.882 176.600 -0.017 0.000 1.048 399 K CA 1.725 57.999 56.287 -0.021 0.000 0.933 399 K CB -0.396 32.093 32.500 -0.018 0.000 0.721 399 K HN 0.874 nan 8.250 nan 0.000 0.447 400 D N -0.879 119.511 120.400 -0.016 0.000 2.349 400 D HA -0.001 4.642 4.640 0.004 0.000 0.224 400 D C 1.105 177.398 176.300 -0.010 0.000 1.029 400 D CA 0.790 54.783 54.000 -0.011 0.000 0.879 400 D CB 0.020 40.815 40.800 -0.009 0.000 0.906 400 D HN 0.251 nan 8.370 nan 0.000 0.528 401 G N 0.760 109.550 108.800 -0.016 0.000 2.162 401 G HA2 -0.407 3.556 3.960 0.004 0.000 0.260 401 G HA3 -0.407 3.556 3.960 0.004 0.000 0.260 401 G C 1.197 176.091 174.900 -0.010 0.000 0.976 401 G CA 0.382 45.474 45.100 -0.014 0.000 0.655 401 G HN 0.460 nan 8.290 nan 0.000 0.533 402 R N 0.103 120.597 120.500 -0.011 0.000 2.254 402 R HA 0.250 4.592 4.340 0.004 0.000 0.195 402 R C 0.892 177.184 176.300 -0.013 0.000 0.957 402 R CA 0.842 56.938 56.100 -0.006 0.000 1.024 402 R CB 0.437 30.736 30.300 -0.003 0.000 0.952 402 R HN 0.582 nan 8.270 nan 0.000 0.484 403 E N 0.915 121.099 120.200 -0.028 0.000 2.272 403 E HA 0.284 4.636 4.350 0.004 0.000 0.269 403 E C -1.324 175.235 176.600 -0.067 0.000 0.877 403 E CA -0.789 55.586 56.400 -0.042 0.000 0.755 403 E CB 1.771 31.448 29.700 -0.037 0.000 1.192 403 E HN -0.104 nan 8.360 nan 0.000 0.422 404 R N 4.892 125.336 120.500 -0.092 0.000 2.534 404 R HA 0.474 4.816 4.340 0.004 0.000 0.301 404 R C -1.038 175.171 176.300 -0.151 0.000 0.961 404 R CA -0.555 55.450 56.100 -0.159 0.000 0.871 404 R CB 1.006 31.180 30.300 -0.211 0.000 1.170 404 R HN 0.527 nan 8.270 nan 0.000 0.446 405 I N 4.598 125.069 120.570 -0.166 0.000 2.336 405 I HA 0.261 4.433 4.170 0.004 0.000 0.292 405 I C -0.829 175.202 176.117 -0.142 0.000 0.991 405 I CA -0.749 60.501 61.300 -0.083 0.000 1.227 405 I CB 1.114 39.086 38.000 -0.047 0.000 1.366 405 I HN 0.536 nan 8.210 nan 0.000 0.466 406 Y N 5.447 125.758 120.300 0.018 0.000 2.320 406 Y HA 0.487 5.039 4.550 0.004 0.000 0.334 406 Y C 0.216 176.159 175.900 0.072 0.000 1.055 406 Y CA -0.487 57.649 58.100 0.060 0.000 1.143 406 Y CB 1.265 39.852 38.460 0.211 0.000 1.193 406 Y HN 0.374 nan 8.280 nan 0.000 0.477 407 R N 2.681 123.288 120.500 0.178 0.000 2.360 407 R HA 0.568 4.911 4.340 0.004 0.000 0.318 407 R C -1.540 174.853 176.300 0.156 0.000 0.950 407 R CA -0.784 55.396 56.100 0.132 0.000 0.837 407 R CB 1.527 31.863 30.300 0.061 0.000 1.165 407 R HN 0.381 nan 8.270 nan 0.000 0.458 408 V N 3.599 123.627 119.914 0.190 0.000 2.427 408 V HA 0.290 4.412 4.120 0.004 0.000 0.286 408 V C 0.183 176.373 176.094 0.161 0.000 1.034 408 V CA -0.592 61.847 62.300 0.233 0.000 0.893 408 V CB 1.451 33.475 31.823 0.335 0.000 0.982 408 V HN 0.805 nan 8.190 nan 0.000 0.452 409 E N 3.344 123.649 120.200 0.175 0.000 2.359 409 E HA 0.829 5.182 4.350 0.004 0.000 0.266 409 E C 0.160 176.864 176.600 0.173 0.000 0.920 409 E CA -0.254 56.212 56.400 0.111 0.000 0.788 409 E CB 2.442 32.185 29.700 0.073 0.000 1.279 409 E HN 1.077 nan 8.360 nan 0.000 0.438 410 G N 1.003 109.870 108.800 0.112 0.000 2.508 410 G HA2 -0.164 3.799 3.960 0.004 0.000 0.220 410 G HA3 -0.164 3.799 3.960 0.004 0.000 0.220 410 G C -1.113 173.928 174.900 0.235 0.000 1.287 410 G CA -0.409 44.814 45.100 0.205 0.000 0.916 410 G HN 0.554 nan 8.290 nan 0.000 0.574 411 Q N 0.137 120.140 119.800 0.339 0.000 2.307 411 Q HA 0.674 5.016 4.340 0.004 0.000 0.262 411 Q C -0.233 175.853 176.000 0.144 0.000 0.961 411 Q CA -0.336 55.663 55.803 0.328 0.000 0.882 411 Q CB 1.640 30.633 28.738 0.425 0.000 1.264 411 Q HN 0.588 nan 8.270 nan 0.000 0.446 412 L N 3.533 124.717 121.223 -0.064 0.000 2.298 412 L HA 0.551 4.894 4.340 0.004 0.000 0.284 412 L C -0.715 176.020 176.870 -0.226 0.000 1.013 412 L CA -0.388 54.316 54.840 -0.227 0.000 0.824 412 L CB 0.443 42.279 42.059 -0.372 0.000 1.221 412 L HN 0.424 nan 8.230 nan 0.000 0.418 413 F N 0.535 120.522 119.950 0.061 0.000 2.593 413 F HA 0.244 4.773 4.527 0.003 0.000 0.320 413 F C 0.799 176.640 175.800 0.068 0.000 1.060 413 F CA -0.668 57.398 58.000 0.110 0.000 0.940 413 F CB 1.223 40.275 39.000 0.086 0.000 1.268 413 F HN 0.322 nan 8.300 nan 0.000 0.475 414 Y N 2.127 122.567 120.300 0.233 0.000 2.151 414 Y HA -0.264 4.288 4.550 0.004 0.000 0.284 414 Y C 1.984 177.949 175.900 0.108 0.000 1.166 414 Y CA 2.135 60.304 58.100 0.115 0.000 1.163 414 Y CB -0.618 37.899 38.460 0.095 0.000 0.974 414 Y HN 0.556 nan 8.280 nan 0.000 0.511 415 A N -1.046 121.755 122.820 -0.031 0.000 2.076 415 A HA -0.125 4.198 4.320 0.004 0.000 0.220 415 A C 2.087 179.619 177.584 -0.087 0.000 1.160 415 A CA 1.810 53.746 52.037 -0.169 0.000 0.653 415 A CB -0.772 18.207 19.000 -0.035 0.000 0.801 415 A HN 0.432 nan 8.150 nan 0.000 0.455 416 S N -1.062 114.653 115.700 0.027 0.000 2.602 416 S HA 0.213 4.685 4.470 0.004 0.000 0.240 416 S C 1.239 175.884 174.600 0.075 0.000 0.992 416 S CA 0.023 58.291 58.200 0.112 0.000 0.971 416 S CB 0.467 63.831 63.200 0.274 0.000 0.855 416 S HN 0.268 nan 8.310 nan 0.000 0.481 417 V N 2.211 122.120 119.914 -0.007 0.000 2.332 417 V HA -0.218 3.904 4.120 0.004 0.000 0.248 417 V C 2.279 178.476 176.094 0.172 0.000 1.055 417 V CA 1.916 64.250 62.300 0.058 0.000 1.038 417 V CB -0.377 31.455 31.823 0.015 0.000 0.651 417 V HN 0.541 nan 8.190 nan 0.000 0.450 418 E N -0.037 120.226 120.200 0.104 0.000 2.106 418 E HA -0.240 4.113 4.350 0.004 0.000 0.192 418 E C 1.857 178.569 176.600 0.187 0.000 0.984 418 E CA 1.634 58.111 56.400 0.129 0.000 0.806 418 E CB -0.217 29.525 29.700 0.070 0.000 0.750 418 E HN 0.736 nan 8.360 nan 0.000 0.458 419 D N 0.294 120.834 120.400 0.233 0.000 2.117 419 D HA -0.114 4.528 4.640 0.004 0.000 0.197 419 D C 0.753 177.322 176.300 0.449 0.000 0.987 419 D CA 0.587 54.779 54.000 0.322 0.000 0.829 419 D CB -0.155 40.900 40.800 0.424 0.000 0.961 419 D HN 0.030 nan 8.370 nan 0.000 0.460 423 A N -0.333 122.353 122.820 -0.224 0.000 2.119 423 A HA 0.444 4.767 4.320 0.004 0.000 0.217 423 A C 0.471 177.652 177.584 -0.673 0.000 1.153 423 A CA 0.819 52.570 52.037 -0.476 0.000 0.692 423 A CB -0.469 18.134 19.000 -0.662 0.000 0.799 423 A HN 0.492 nan 8.150 nan 0.000 0.458 424 F N -0.472 119.189 119.950 -0.480 0.000 2.450 424 F HA 0.433 4.963 4.527 0.004 0.000 0.332 424 F C 0.058 175.425 175.800 -0.720 0.000 1.093 424 F CA -1.406 56.127 58.000 -0.778 0.000 1.003 424 F CB 1.133 39.285 39.000 -1.412 0.000 1.151 424 F HN -0.048 nan 8.300 nan 0.000 0.474 425 D N 2.521 122.848 120.400 -0.122 0.000 2.485 425 D HA 0.180 4.823 4.640 0.004 0.000 0.221 425 D C 0.378 176.639 176.300 -0.066 0.000 1.112 425 D CA -0.227 53.731 54.000 -0.070 0.000 0.911 425 D CB 0.017 40.885 40.800 0.113 0.000 1.019 425 D HN 0.276 nan 8.370 nan 0.000 0.516 426 F N 1.585 121.486 119.950 -0.083 0.000 2.502 426 F HA 0.085 4.614 4.527 0.004 0.000 0.298 426 F C 2.172 177.960 175.800 -0.020 0.000 1.111 426 F CA 0.508 58.327 58.000 -0.302 0.000 1.445 426 F CB -0.039 38.699 39.000 -0.438 0.000 1.081 426 F HN 0.264 nan 8.300 nan 0.000 0.558 427 R N 0.275 120.877 120.500 0.171 0.000 2.317 427 R HA 0.031 4.374 4.340 0.004 0.000 0.208 427 R C 0.565 176.949 176.300 0.139 0.000 0.914 427 R CA -0.071 56.112 56.100 0.138 0.000 1.060 427 R CB -0.141 30.217 30.300 0.097 0.000 1.015 427 R HN 0.287 nan 8.270 nan 0.000 0.498 428 E N 1.490 121.796 120.200 0.177 0.000 2.414 428 E HA 0.089 4.441 4.350 0.004 0.000 0.263 428 E C -0.651 176.035 176.600 0.144 0.000 1.000 428 E CA -0.282 56.208 56.400 0.151 0.000 0.914 428 E CB 0.713 30.517 29.700 0.173 0.000 0.948 428 E HN 0.160 nan 8.360 nan 0.000 0.444 429 A N 6.243 129.121 122.820 0.096 0.000 2.475 429 A HA 0.285 4.608 4.320 0.004 0.000 0.293 429 A C -0.588 177.039 177.584 0.072 0.000 1.252 429 A CA 0.077 52.161 52.037 0.079 0.000 0.920 429 A CB -0.349 18.683 19.000 0.054 0.000 1.125 429 A HN 0.550 nan 8.150 nan 0.000 0.528 430 L N 1.909 123.183 121.223 0.084 0.000 2.388 430 L HA 0.394 4.737 4.340 0.004 0.000 0.264 430 L C -0.042 176.856 176.870 0.047 0.000 0.998 430 L CA -0.870 54.005 54.840 0.058 0.000 0.817 430 L CB 2.197 44.291 42.059 0.059 0.000 1.338 430 L HN 0.542 nan 8.230 nan 0.000 0.414 431 D N 0.684 121.098 120.400 0.024 0.000 2.240 431 D HA 0.099 4.741 4.640 0.004 0.000 0.206 431 D C 0.306 176.611 176.300 0.009 0.000 0.963 431 D CA 1.067 55.078 54.000 0.019 0.000 0.863 431 D CB 0.474 41.280 40.800 0.011 0.000 0.973 431 D HN 0.369 nan 8.370 nan 0.000 0.501 432 R N -0.348 120.147 120.500 -0.009 0.000 2.651 432 R HA 0.626 4.969 4.340 0.004 0.000 0.278 432 R C -1.359 174.897 176.300 -0.073 0.000 1.010 432 R CA -0.648 55.434 56.100 -0.030 0.000 0.896 432 R CB 3.146 33.431 30.300 -0.024 0.000 1.211 432 R HN -0.245 nan 8.270 nan 0.000 0.456 433 V N 2.573 122.418 119.914 -0.115 0.000 2.709 433 V HA 0.445 4.568 4.120 0.004 0.000 0.308 433 V C -0.641 175.388 176.094 -0.108 0.000 1.062 433 V CA -0.827 61.353 62.300 -0.200 0.000 0.901 433 V CB 2.303 33.783 31.823 -0.571 0.000 1.003 433 V HN 0.442 nan 8.190 nan 0.000 0.425 434 V N 5.756 125.643 119.914 -0.045 0.000 2.459 434 V HA 0.539 4.662 4.120 0.004 0.000 0.295 434 V C -0.301 175.843 176.094 0.084 0.000 1.029 434 V CA -0.442 61.862 62.300 0.008 0.000 0.874 434 V CB 1.858 33.687 31.823 0.011 0.000 0.985 434 V HN 0.682 nan 8.190 nan 0.000 0.438 435 I N 3.840 124.463 120.570 0.090 0.000 2.354 435 I HA 0.349 4.521 4.170 0.004 0.000 0.286 435 I C -0.564 175.640 176.117 0.146 0.000 1.007 435 I CA -0.287 61.120 61.300 0.177 0.000 1.167 435 I CB 1.479 39.571 38.000 0.153 0.000 1.320 435 I HN 0.527 nan 8.210 nan 0.000 0.458 436 D N 6.941 127.436 120.400 0.159 0.000 2.396 436 D HA 0.186 4.829 4.640 0.004 0.000 0.225 436 D C 0.514 176.883 176.300 0.114 0.000 1.121 436 D CA -0.287 53.776 54.000 0.104 0.000 0.853 436 D CB 1.772 42.619 40.800 0.078 0.000 1.043 436 D HN 0.379 nan 8.370 nan 0.000 0.500 437 V N 1.847 121.810 119.914 0.081 0.000 3.271 437 V HA 0.104 4.227 4.120 0.004 0.000 0.327 437 V C 1.662 177.750 176.094 -0.009 0.000 1.389 437 V CA 0.441 62.775 62.300 0.058 0.000 1.156 437 V CB -0.449 31.405 31.823 0.052 0.000 1.103 437 V HN 0.448 nan 8.190 nan 0.000 0.453 438 S N 1.334 117.031 115.700 -0.005 0.000 2.419 438 S HA -0.109 4.364 4.470 0.004 0.000 0.233 438 S C 1.733 176.294 174.600 -0.066 0.000 1.016 438 S CA 1.171 59.353 58.200 -0.030 0.000 0.974 438 S CB -0.525 62.669 63.200 -0.011 0.000 0.786 438 S HN 0.713 nan 8.310 nan 0.000 0.492 439 R N 1.115 121.578 120.500 -0.062 0.000 2.466 439 R HA 0.548 4.890 4.340 0.004 0.000 0.279 439 R C 0.236 176.428 176.300 -0.181 0.000 0.976 439 R CA 0.268 56.310 56.100 -0.095 0.000 1.081 439 R CB 0.494 30.777 30.300 -0.029 0.000 1.215 439 R HN 0.484 nan 8.270 nan 0.000 0.546 440 A N 0.458 123.143 122.820 -0.224 0.000 2.346 440 A HA 0.596 4.918 4.320 0.004 0.000 0.313 440 A C -1.031 176.253 177.584 -0.500 0.000 1.140 440 A CA -0.685 51.194 52.037 -0.263 0.000 0.826 440 A CB 0.996 19.955 19.000 -0.067 0.000 1.332 440 A HN 0.207 nan 8.150 nan 0.000 0.457 441 H N 0.588 119.569 119.070 -0.147 0.000 2.646 441 H HA 0.392 4.950 4.556 0.004 0.000 0.328 441 H C -1.027 173.952 175.328 -0.583 0.000 0.998 441 H CA -0.315 55.477 56.048 -0.427 0.000 1.225 441 H CB 1.146 30.599 29.762 -0.516 0.000 1.457 441 H HN 0.482 nan 8.280 nan 0.000 0.505 442 I N 2.379 122.677 120.570 -0.454 0.000 2.352 442 I HA -0.008 4.165 4.170 0.004 0.000 0.290 442 I C 0.265 176.076 176.117 -0.511 0.000 1.036 442 I CA -0.049 61.013 61.300 -0.398 0.000 1.336 442 I CB 1.003 38.846 38.000 -0.262 0.000 1.407 442 I HN 0.596 nan 8.210 nan 0.000 0.497 443 W N 3.825 124.948 121.300 -0.296 0.000 3.107 443 W HA 0.079 4.741 4.660 0.003 0.000 0.293 443 W C 0.081 176.558 176.519 -0.069 0.000 1.239 443 W CA -0.158 57.046 57.345 -0.234 0.000 1.653 443 W CB 0.368 29.506 29.460 -0.537 0.000 1.068 443 W HN 0.534 nan 8.180 nan 0.000 0.615 444 D N -2.866 117.603 120.400 0.114 0.000 2.639 444 D HA 0.183 4.825 4.640 0.004 0.000 0.271 444 D C 0.420 176.738 176.300 0.032 0.000 1.254 444 D CA -0.748 53.317 54.000 0.107 0.000 0.810 444 D CB 0.547 41.455 40.800 0.180 0.000 1.351 444 D HN -0.162 nan 8.370 nan 0.000 0.427 445 I N -0.038 120.544 120.570 0.021 0.000 2.315 445 I HA -0.220 3.953 4.170 0.004 0.000 0.248 445 I C 1.829 177.946 176.117 -0.001 0.000 1.117 445 I CA 1.089 62.386 61.300 -0.005 0.000 1.404 445 I CB -0.241 37.752 38.000 -0.012 0.000 1.071 445 I HN 0.364 nan 8.210 nan 0.000 0.419 446 S N 0.260 115.977 115.700 0.028 0.000 2.383 446 S HA -0.176 4.296 4.470 0.004 0.000 0.229 446 S C 2.174 176.800 174.600 0.044 0.000 1.030 446 S CA 1.732 59.978 58.200 0.077 0.000 1.002 446 S CB -0.187 63.140 63.200 0.211 0.000 0.829 446 S HN 0.399 nan 8.310 nan 0.000 0.467 447 S N 0.808 116.507 115.700 -0.001 0.000 2.414 447 S HA 0.012 4.484 4.470 0.004 0.000 0.227 447 S C 2.011 176.493 174.600 -0.195 0.000 1.022 447 S CA 0.615 58.728 58.200 -0.145 0.000 0.958 447 S CB -0.246 62.855 63.200 -0.166 0.000 0.797 447 S HN 0.326 nan 8.310 nan 0.000 0.493 448 V N 2.142 121.987 119.914 -0.115 0.000 2.287 448 V HA -0.244 3.878 4.120 0.004 0.000 0.248 448 V C 2.437 178.491 176.094 -0.066 0.000 1.053 448 V CA 1.732 63.974 62.300 -0.097 0.000 1.027 448 V CB -0.740 31.044 31.823 -0.064 0.000 0.646 448 V HN 0.491 nan 8.190 nan 0.000 0.447 449 Q N -0.457 119.319 119.800 -0.039 0.000 2.170 449 Q HA -0.143 4.200 4.340 0.004 0.000 0.203 449 Q C 2.386 178.384 176.000 -0.003 0.000 0.976 449 Q CA 1.574 57.368 55.803 -0.015 0.000 0.858 449 Q CB -0.360 28.379 28.738 0.001 0.000 0.907 449 Q HN 0.701 nan 8.270 nan 0.000 0.433 450 A N 0.796 123.608 122.820 -0.013 0.000 1.898 450 A HA -0.167 4.156 4.320 0.004 0.000 0.216 450 A C 2.017 179.687 177.584 0.144 0.000 1.181 450 A CA 1.053 53.122 52.037 0.053 0.000 0.620 450 A CB -0.580 18.421 19.000 0.002 0.000 0.819 450 A HN 0.356 nan 8.150 nan 0.000 0.442 451 L N 0.342 121.568 121.223 0.006 0.000 2.042 451 L HA -0.086 4.256 4.340 0.004 0.000 0.210 451 L C 0.481 177.396 176.870 0.076 0.000 1.076 451 L CA 1.500 56.419 54.840 0.132 0.000 0.749 451 L CB -0.798 41.263 42.059 0.002 0.000 0.893 451 L HN 0.292 nan 8.230 nan 0.000 0.432 455 V N 1.002 120.919 119.914 0.005 0.000 2.255 455 V HA -0.255 3.868 4.120 0.004 0.000 0.247 455 V C 2.441 178.563 176.094 0.045 0.000 1.051 455 V CA 2.423 64.770 62.300 0.079 0.000 1.018 455 V CB -0.725 31.122 31.823 0.041 0.000 0.641 455 V HN 0.609 nan 8.190 nan 0.000 0.445 456 L N 0.104 121.303 121.223 -0.040 0.000 2.042 456 L HA -0.189 4.154 4.340 0.004 0.000 0.210 456 L C 2.378 179.178 176.870 -0.117 0.000 1.076 456 L CA 1.994 56.795 54.840 -0.065 0.000 0.749 456 L CB -0.764 41.243 42.059 -0.086 0.000 0.893 456 L HN 0.244 nan 8.230 nan 0.000 0.432 457 K N -1.474 118.755 120.400 -0.285 0.000 2.057 457 K HA -0.155 4.167 4.320 0.004 0.000 0.207 457 K C 2.015 178.466 176.600 -0.247 0.000 1.049 457 K CA 1.589 57.593 56.287 -0.471 0.000 0.931 457 K CB -0.344 31.444 32.500 -1.188 0.000 0.714 457 K HN 0.193 nan 8.250 nan 0.000 0.440 458 F N 1.379 121.327 119.950 -0.004 0.000 2.134 458 F HA -0.128 4.402 4.527 0.004 0.000 0.299 458 F C 2.322 178.145 175.800 0.037 0.000 1.097 458 F CA 1.287 59.347 58.000 0.102 0.000 1.264 458 F CB -0.279 38.784 39.000 0.105 0.000 1.001 458 F HN -0.062 nan 8.300 nan 0.000 0.479 459 R N -0.169 120.441 120.500 0.184 0.000 2.096 459 R HA -0.103 4.239 4.340 0.004 0.000 0.235 459 R C 2.202 178.538 176.300 0.060 0.000 1.127 459 R CA 1.195 57.354 56.100 0.099 0.000 0.968 459 R CB -0.341 29.992 30.300 0.055 0.000 0.861 459 R HN 0.246 nan 8.270 nan 0.000 0.440 460 R N 0.365 120.879 120.500 0.022 0.000 2.235 460 R HA -0.048 4.295 4.340 0.004 0.000 0.213 460 R C 1.329 177.641 176.300 0.021 0.000 1.059 460 R CA 0.641 56.741 56.100 -0.000 0.000 0.997 460 R CB 0.130 30.402 30.300 -0.047 0.000 0.884 460 R HN 0.180 nan 8.270 nan 0.000 0.462 461 E N -0.644 119.592 120.200 0.059 0.000 2.479 461 E HA 0.056 4.409 4.350 0.004 0.000 0.193 461 E C 0.912 177.573 176.600 0.101 0.000 1.049 461 E CA 0.544 56.997 56.400 0.088 0.000 0.870 461 E CB 1.120 30.901 29.700 0.135 0.000 0.944 461 E HN 0.531 nan 8.360 nan 0.000 0.492 462 G N 0.828 109.683 108.800 0.091 0.000 2.192 462 G HA2 -0.211 3.752 3.960 0.004 0.000 0.193 462 G HA3 -0.211 3.752 3.960 0.004 0.000 0.193 462 G C 0.440 175.385 174.900 0.076 0.000 0.999 462 G CA -0.016 45.127 45.100 0.071 0.000 0.659 462 G HN 0.437 nan 8.290 nan 0.000 0.503 463 A N 0.285 123.169 122.820 0.107 0.000 2.340 463 A HA 0.663 4.985 4.320 0.004 0.000 0.268 463 A C 0.429 178.048 177.584 0.058 0.000 1.100 463 A CA 0.438 52.524 52.037 0.083 0.000 0.803 463 A CB 0.576 19.636 19.000 0.100 0.000 1.043 463 A HN 0.653 nan 8.150 nan 0.000 0.488 464 E N 1.581 121.799 120.200 0.029 0.000 2.259 464 E HA 0.442 4.794 4.350 0.004 0.000 0.281 464 E C -1.250 175.352 176.600 0.004 0.000 1.037 464 E CA -0.263 56.148 56.400 0.018 0.000 0.854 464 E CB 0.640 30.345 29.700 0.009 0.000 1.051 464 E HN 0.349 nan 8.360 nan 0.000 0.409 465 V N 5.678 125.599 119.914 0.011 0.000 2.604 465 V HA 0.503 4.625 4.120 0.004 0.000 0.305 465 V C -0.279 175.816 176.094 0.002 0.000 1.043 465 V CA -0.831 61.468 62.300 -0.002 0.000 0.888 465 V CB 1.620 33.462 31.823 0.032 0.000 0.995 465 V HN 0.779 nan 8.190 nan 0.000 0.429 466 R N 4.093 124.590 120.500 -0.005 0.000 2.744 466 R HA 0.793 5.136 4.340 0.004 0.000 0.279 466 R C -1.623 174.686 176.300 0.014 0.000 0.977 466 R CA -0.841 55.262 56.100 0.005 0.000 0.906 466 R CB 2.159 32.461 30.300 0.003 0.000 1.197 466 R HN 0.552 nan 8.270 nan 0.000 0.463 467 I N 2.458 123.039 120.570 0.019 0.000 2.392 467 I HA 0.313 4.485 4.170 0.004 0.000 0.295 467 I C -0.397 175.734 176.117 0.023 0.000 0.985 467 I CA -1.262 60.056 61.300 0.030 0.000 1.221 467 I CB 2.065 40.081 38.000 0.027 0.000 1.366 467 I HN 0.329 nan 8.210 nan 0.000 0.467 468 V N 5.163 125.095 119.914 0.031 0.000 2.513 468 V HA 0.833 4.956 4.120 0.004 0.000 0.299 468 V C 0.483 176.587 176.094 0.018 0.000 1.035 468 V CA -0.078 62.234 62.300 0.021 0.000 0.889 468 V CB 1.119 32.956 31.823 0.023 0.000 0.988 468 V HN 1.103 nan 8.190 nan 0.000 0.440 472 E N 1.725 121.904 120.200 -0.035 0.000 2.077 472 E HA 0.089 4.441 4.350 0.004 0.000 0.193 472 E C 1.889 178.457 176.600 -0.053 0.000 0.989 472 E CA 1.731 58.111 56.400 -0.034 0.000 0.800 472 E CB -0.172 29.509 29.700 -0.030 0.000 0.746 472 E HN 0.482 nan 8.360 nan 0.000 0.452 473 A N 0.697 123.471 122.820 -0.077 0.000 2.015 473 A HA -0.151 4.172 4.320 0.004 0.000 0.219 473 A C 2.189 179.683 177.584 -0.150 0.000 1.163 473 A CA 1.687 53.653 52.037 -0.120 0.000 0.646 473 A CB -0.539 18.393 19.000 -0.112 0.000 0.806 473 A HN 0.312 nan 8.150 nan 0.000 0.448 474 S N -0.503 115.125 115.700 -0.120 0.000 2.562 474 S HA 0.006 4.478 4.470 0.004 0.000 0.221 474 S C 1.300 175.810 174.600 -0.149 0.000 0.975 474 S CA 0.703 58.823 58.200 -0.134 0.000 0.918 474 S CB -0.238 62.907 63.200 -0.090 0.000 0.772 474 S HN 0.654 nan 8.310 nan 0.000 0.531 475 E N 1.898 122.015 120.200 -0.139 0.000 2.204 475 E HA -0.064 4.288 4.350 0.004 0.000 0.195 475 E C 1.011 177.488 176.600 -0.206 0.000 0.990 475 E CA 1.286 57.607 56.400 -0.132 0.000 0.821 475 E CB -0.291 29.352 29.700 -0.095 0.000 0.750 475 E HN 0.810 nan 8.360 nan 0.000 0.477 478 V N 0.000 119.946 119.914 0.053 0.000 2.409 478 V HA 0.000 4.123 4.120 0.004 0.000 0.244 478 V CA 0.000 62.354 62.300 0.091 0.000 1.235 478 V CB 0.000 31.923 31.823 0.166 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556