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 2rkz_1_C DATA FIRST_RESID 62 DATA SEQUENCE AEETcFDKYT GNTYRVGDTY ERPKDSMIWD cTcIGAGRGR IScTIANRcH DATA SEQUENCE EGGQSYKIGD TWRRPHETGG YMLEcVcLGN GKGEWTcKPI 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.592 177.584 0.013 0.000 1.274 62 A CA 0.000 52.043 52.037 0.010 0.000 0.836 62 A CB 0.000 19.005 19.000 0.009 0.000 0.831 63 E N 2.030 122.239 120.200 0.014 0.000 2.234 63 E HA 0.555 4.908 4.350 0.004 0.000 0.266 63 E C -0.584 176.030 176.600 0.023 0.000 0.877 63 E CA -0.439 55.973 56.400 0.020 0.000 0.758 63 E CB 1.478 31.190 29.700 0.020 0.000 1.170 63 E HN 0.671 nan 8.360 nan 0.000 0.415 64 E N 2.579 122.797 120.200 0.031 0.000 2.283 64 E HA 0.303 4.655 4.350 0.004 0.000 0.271 64 E C -0.855 175.775 176.600 0.050 0.000 1.031 64 E CA -0.507 55.915 56.400 0.037 0.000 0.868 64 E CB 1.174 30.897 29.700 0.039 0.000 1.094 64 E HN 0.642 nan 8.360 nan 0.000 0.401 65 T N -0.384 114.205 114.554 0.057 0.000 2.932 65 T HA 0.538 4.891 4.350 0.004 0.000 0.289 65 T C -0.212 174.558 174.700 0.117 0.000 1.039 65 T CA -0.880 61.269 62.100 0.081 0.000 1.024 65 T CB 0.988 69.892 68.868 0.060 0.000 1.090 65 T HN 0.435 nan 8.240 nan 0.000 0.496 66 c N 1.697 120.399 118.600 0.169 0.000 2.366 66 c HA 0.782 5.354 4.570 0.004 0.000 0.345 66 c C -0.507 173.753 174.090 0.283 0.000 1.209 66 c CA -0.763 55.697 56.329 0.218 0.000 2.050 66 c CB 0.049 42.701 42.510 0.235 0.000 2.359 66 c HN 0.868 nan 8.230 nan 0.000 0.527 67 F N 2.458 122.469 119.950 0.103 0.000 2.493 67 F HA 0.429 4.958 4.527 0.004 0.000 0.329 67 F C -0.362 175.505 175.800 0.111 0.000 1.126 67 F CA -0.461 57.580 58.000 0.069 0.000 0.937 67 F CB 0.825 39.829 39.000 0.007 0.000 1.146 67 F HN 0.570 nan 8.300 nan 0.000 0.442 68 D N 5.842 125.833 120.400 -0.682 0.000 2.414 68 D HA 0.150 4.793 4.640 0.004 0.000 0.232 68 D C 0.512 176.363 176.300 -0.748 0.000 1.070 68 D CA -0.284 53.477 54.000 -0.398 0.000 0.839 68 D CB 1.546 42.346 40.800 0.000 0.000 1.079 68 D HN 0.805 nan 8.370 nan 0.000 0.521 69 K N 2.584 122.677 120.400 -0.512 0.000 2.283 69 K HA -0.136 4.187 4.320 0.004 0.000 0.202 69 K C 0.939 177.306 176.600 -0.387 0.000 1.048 69 K CA 1.085 57.119 56.287 -0.421 0.000 0.948 69 K CB -0.108 32.212 32.500 -0.301 0.000 0.742 69 K HN 0.355 nan 8.250 nan 0.000 0.458 70 Y N 2.000 122.229 120.300 -0.117 0.000 2.314 70 Y HA -0.082 4.470 4.550 0.003 0.000 0.294 70 Y C 2.766 178.640 175.900 -0.042 0.000 1.119 70 Y CA 1.344 59.410 58.100 -0.058 0.000 1.179 70 Y CB -0.176 38.257 38.460 -0.046 0.000 1.025 70 Y HN 0.309 nan 8.280 nan 0.000 0.541 71 T N -4.268 110.336 114.554 0.082 0.000 3.054 71 T HA 0.273 4.625 4.350 0.004 0.000 0.259 71 T C 1.875 176.535 174.700 -0.068 0.000 1.092 71 T CA 0.599 62.725 62.100 0.044 0.000 1.121 71 T CB -0.223 68.711 68.868 0.109 0.000 0.912 71 T HN 0.471 nan 8.240 nan 0.000 0.489 72 G N 1.238 109.917 108.800 -0.201 0.000 2.148 72 G HA2 -0.246 3.717 3.960 0.004 0.000 0.254 72 G HA3 -0.246 3.717 3.960 0.004 0.000 0.254 72 G C -0.155 174.627 174.900 -0.197 0.000 0.981 72 G CA 0.142 45.139 45.100 -0.172 0.000 0.670 72 G HN 0.705 nan 8.290 nan 0.000 0.528 73 N N -0.683 117.772 118.700 -0.408 0.000 2.402 73 N HA 0.681 5.423 4.740 0.004 0.000 0.294 73 N C -0.467 174.684 175.510 -0.598 0.000 1.203 73 N CA -0.492 52.301 53.050 -0.428 0.000 0.838 73 N CB 1.392 39.546 38.487 -0.554 0.000 1.306 73 N HN 0.070 nan 8.380 nan 0.000 0.510 74 T N 0.753 114.974 114.554 -0.555 0.000 2.925 74 T HA 0.500 4.852 4.350 0.004 0.000 0.285 74 T C -1.312 172.951 174.700 -0.729 0.000 1.021 74 T CA -0.262 61.626 62.100 -0.352 0.000 1.042 74 T CB 0.579 69.405 68.868 -0.071 0.000 1.037 74 T HN 0.265 nan 8.240 nan 0.000 0.481 75 Y N -0.062 120.210 120.300 -0.047 0.000 2.562 75 Y HA 0.546 5.099 4.550 0.005 0.000 0.345 75 Y C 0.381 176.283 175.900 0.003 0.000 1.045 75 Y CA -1.280 56.784 58.100 -0.060 0.000 1.028 75 Y CB 1.681 40.068 38.460 -0.122 0.000 1.297 75 Y HN 0.375 nan 8.280 nan 0.000 0.463 76 R N 0.449 121.053 120.500 0.173 0.000 2.500 76 R HA 0.584 4.927 4.340 0.004 0.000 0.277 76 R C -0.966 175.411 176.300 0.128 0.000 1.026 76 R CA -1.026 55.145 56.100 0.117 0.000 1.058 76 R CB 1.204 31.553 30.300 0.081 0.000 1.078 76 R HN 0.397 nan 8.270 nan 0.000 0.509 77 V N 2.263 122.234 119.914 0.094 0.000 2.617 77 V HA 0.046 4.168 4.120 0.004 0.000 0.304 77 V C 1.422 177.563 176.094 0.078 0.000 1.040 77 V CA 1.994 64.344 62.300 0.083 0.000 1.149 77 V CB 0.655 32.515 31.823 0.061 0.000 0.914 77 V HN 1.147 nan 8.190 nan 0.000 0.487 78 G N 3.716 112.562 108.800 0.077 0.000 2.217 78 G HA2 -0.196 3.766 3.960 0.004 0.000 0.246 78 G HA3 -0.196 3.766 3.960 0.004 0.000 0.246 78 G C -0.019 174.933 174.900 0.085 0.000 0.990 78 G CA 0.059 45.199 45.100 0.067 0.000 0.627 78 G HN 0.683 nan 8.290 nan 0.000 0.522 79 D N 0.637 121.113 120.400 0.126 0.000 2.423 79 D HA 0.517 5.160 4.640 0.004 0.000 0.238 79 D C 0.297 176.692 176.300 0.158 0.000 1.142 79 D CA 1.035 55.136 54.000 0.168 0.000 0.884 79 D CB 1.219 42.185 40.800 0.275 0.000 1.199 79 D HN 0.078 nan 8.370 nan 0.000 0.438 80 T N 1.222 115.872 114.554 0.160 0.000 2.879 80 T HA 0.568 4.921 4.350 0.004 0.000 0.290 80 T C -1.378 173.405 174.700 0.138 0.000 0.993 80 T CA -0.620 61.526 62.100 0.077 0.000 0.975 80 T CB 0.151 69.044 68.868 0.042 0.000 0.981 80 T HN 0.352 nan 8.240 nan 0.000 0.439 81 Y N 0.856 121.097 120.300 -0.098 0.000 2.689 81 Y HA 0.731 5.284 4.550 0.004 0.000 0.333 81 Y C -1.092 174.783 175.900 -0.042 0.000 1.208 81 Y CA -1.355 56.702 58.100 -0.072 0.000 1.055 81 Y CB 0.978 39.346 38.460 -0.153 0.000 1.304 81 Y HN 0.392 nan 8.280 nan 0.000 0.455 82 E N 1.968 122.259 120.200 0.152 0.000 2.156 82 E HA 0.355 4.708 4.350 0.004 0.000 0.279 82 E C -1.126 175.582 176.600 0.180 0.000 0.965 82 E CA -1.115 55.332 56.400 0.079 0.000 0.789 82 E CB 1.862 31.610 29.700 0.081 0.000 1.098 82 E HN 0.511 nan 8.360 nan 0.000 0.397 83 R N 4.801 125.367 120.500 0.112 0.000 2.265 83 R HA 0.297 4.639 4.340 0.004 0.000 0.328 83 R C -2.505 173.883 176.300 0.145 0.000 0.969 83 R CA -2.044 54.143 56.100 0.144 0.000 0.832 83 R CB 0.947 31.270 30.300 0.039 0.000 1.139 83 R HN 0.261 nan 8.270 nan 0.000 0.457 84 P HA 0.161 nan 4.420 nan 0.000 0.281 84 P C -1.509 175.796 177.300 0.008 0.000 1.286 84 P CA -0.059 63.093 63.100 0.087 0.000 0.772 84 P CB 0.914 32.658 31.700 0.074 0.000 0.862 85 K N 3.458 123.874 120.400 0.027 0.000 2.571 85 K HA 0.234 4.557 4.320 0.004 0.000 0.252 85 K C -1.021 175.614 176.600 0.059 0.000 0.956 85 K CA -0.377 55.829 56.287 -0.135 0.000 0.822 85 K CB 0.996 33.101 32.500 -0.658 0.000 1.286 85 K HN 0.187 nan 8.250 nan 0.000 0.439 86 D N 2.437 122.843 120.400 0.010 0.000 3.051 86 D HA -0.131 4.512 4.640 0.004 0.000 0.218 86 D C -0.525 175.773 176.300 -0.005 0.000 1.129 86 D CA 1.664 55.681 54.000 0.028 0.000 0.868 86 D CB -1.556 39.295 40.800 0.085 0.000 1.100 86 D HN 0.734 nan 8.370 nan 0.000 0.429 87 S N -2.631 113.061 115.700 -0.013 0.000 3.228 87 S HA -0.272 4.201 4.470 0.004 0.000 0.282 87 S C 0.525 175.070 174.600 -0.092 0.000 1.286 87 S CA 1.567 59.742 58.200 -0.041 0.000 1.066 87 S CB -1.054 62.120 63.200 -0.042 0.000 1.277 87 S HN 0.601 nan 8.310 nan 0.000 0.661 88 M N 0.776 120.298 119.600 -0.129 0.000 2.761 88 M HA 0.591 5.074 4.480 0.004 0.000 0.305 88 M C -0.780 175.441 176.300 -0.132 0.000 1.235 88 M CA -0.775 54.304 55.300 -0.367 0.000 0.850 88 M CB 1.338 33.411 32.600 -0.877 0.000 1.744 88 M HN -0.001 nan 8.290 nan 0.000 0.480 89 I N 1.061 121.601 120.570 -0.049 0.000 2.362 89 I HA 0.288 4.460 4.170 0.004 0.000 0.289 89 I C -1.344 174.732 176.117 -0.069 0.000 0.994 89 I CA -0.429 60.900 61.300 0.049 0.000 1.158 89 I CB 0.855 38.894 38.000 0.064 0.000 1.315 89 I HN 0.657 nan 8.210 nan 0.000 0.451 90 W N 4.307 125.551 121.300 -0.094 0.000 2.417 90 W HA 0.369 5.030 4.660 0.002 0.000 0.317 90 W C 0.158 176.585 176.519 -0.153 0.000 1.121 90 W CA -0.481 56.791 57.345 -0.122 0.000 1.208 90 W CB 0.601 29.953 29.460 -0.179 0.000 1.253 90 W HN 0.328 nan 8.180 nan 0.000 0.533 91 D N 2.613 123.037 120.400 0.041 0.000 2.316 91 D HA 0.261 4.903 4.640 0.004 0.000 0.245 91 D C -0.480 175.723 176.300 -0.162 0.000 1.171 91 D CA 0.128 54.083 54.000 -0.076 0.000 0.856 91 D CB 0.834 41.601 40.800 -0.055 0.000 1.090 91 D HN 0.167 nan 8.370 nan 0.000 0.476 92 c N 1.587 119.924 118.600 -0.439 0.000 2.529 92 c HA 0.640 5.213 4.570 0.004 0.000 0.329 92 c C 0.370 174.112 174.090 -0.579 0.000 1.194 92 c CA -0.536 55.419 56.329 -0.623 0.000 1.779 92 c CB 1.931 43.737 42.510 -1.173 0.000 2.322 92 c HN 0.492 nan 8.230 nan 0.000 0.500 93 T N 0.966 115.336 114.554 -0.308 0.000 2.841 93 T HA 0.273 4.626 4.350 0.004 0.000 0.285 93 T C -0.495 174.198 174.700 -0.012 0.000 0.991 93 T CA -0.223 61.809 62.100 -0.114 0.000 0.966 93 T CB 1.027 69.860 68.868 -0.058 0.000 0.962 93 T HN 0.866 nan 8.240 nan 0.000 0.438 94 c N 5.511 124.163 118.600 0.087 0.000 2.555 94 c HA 0.462 5.035 4.570 0.004 0.000 0.385 94 c C 1.523 175.662 174.090 0.082 0.000 1.296 94 c CA -0.357 56.045 56.329 0.120 0.000 1.757 94 c CB -2.283 40.333 42.510 0.177 0.000 2.445 94 c HN 0.959 nan 8.230 nan 0.000 0.571 95 I N 4.590 125.200 120.570 0.067 0.000 2.947 95 I HA 0.274 4.446 4.170 0.004 0.000 0.263 95 I C 2.107 178.257 176.117 0.054 0.000 1.130 95 I CA 1.171 62.501 61.300 0.050 0.000 1.448 95 I CB -0.601 37.420 38.000 0.035 0.000 1.222 95 I HN 0.947 nan 8.210 nan 0.000 0.453 96 G N 1.339 110.175 108.800 0.060 0.000 4.026 96 G HA2 -0.413 3.549 3.960 0.004 0.000 0.309 96 G HA3 -0.413 3.549 3.960 0.004 0.000 0.309 96 G C 1.001 175.926 174.900 0.041 0.000 1.411 96 G CA 0.620 45.754 45.100 0.055 0.000 1.037 96 G HN 1.260 nan 8.290 nan 0.000 0.687 97 A N -0.053 122.788 122.820 0.035 0.000 2.790 97 A HA 0.342 4.664 4.320 0.004 0.000 0.277 97 A C 2.244 179.843 177.584 0.025 0.000 1.435 97 A CA 1.825 53.878 52.037 0.027 0.000 0.877 97 A CB -1.594 17.421 19.000 0.025 0.000 1.007 97 A HN 3.192 nan 8.150 nan 0.000 0.613 98 G N -2.406 106.410 108.800 0.027 0.000 2.176 98 G HA2 -0.284 3.679 3.960 0.004 0.000 0.253 98 G HA3 -0.284 3.679 3.960 0.004 0.000 0.253 98 G C 0.461 175.376 174.900 0.024 0.000 0.979 98 G CA 0.963 46.077 45.100 0.023 0.000 0.641 98 G HN 1.296 nan 8.290 nan 0.000 0.530 99 R N -0.470 120.048 120.500 0.029 0.000 2.600 99 R HA 0.444 4.787 4.340 0.004 0.000 0.392 99 R C 1.675 177.999 176.300 0.040 0.000 1.032 99 R CA 0.399 56.517 56.100 0.029 0.000 1.139 99 R CB 0.600 30.915 30.300 0.025 0.000 1.400 99 R HN 1.183 nan 8.270 nan 0.000 0.566 100 G N 2.134 110.963 108.800 0.049 0.000 2.187 100 G HA2 -0.375 3.588 3.960 0.004 0.000 0.261 100 G HA3 -0.375 3.588 3.960 0.004 0.000 0.261 100 G C 0.043 174.987 174.900 0.073 0.000 1.000 100 G CA 0.125 45.267 45.100 0.069 0.000 0.718 100 G HN 0.290 nan 8.290 nan 0.000 0.519 101 R N -0.563 119.971 120.500 0.057 0.000 2.585 101 R HA 0.418 4.761 4.340 0.004 0.000 0.275 101 R C 0.539 176.872 176.300 0.055 0.000 1.018 101 R CA 0.448 56.576 56.100 0.047 0.000 1.072 101 R CB 0.371 30.692 30.300 0.034 0.000 0.953 101 R HN 0.388 nan 8.270 nan 0.000 0.419 102 I N 0.813 121.409 120.570 0.043 0.000 2.509 102 I HA 0.174 4.347 4.170 0.004 0.000 0.293 102 I C -0.211 175.902 176.117 -0.008 0.000 1.020 102 I CA -0.488 60.833 61.300 0.034 0.000 1.088 102 I CB 2.221 40.258 38.000 0.062 0.000 1.267 102 I HN 0.455 nan 8.210 nan 0.000 0.430 103 S N 4.963 120.644 115.700 -0.032 0.000 2.478 103 S HA 0.612 5.085 4.470 0.004 0.000 0.312 103 S C -1.000 173.561 174.600 -0.066 0.000 1.094 103 S CA -0.351 57.828 58.200 -0.035 0.000 1.081 103 S CB 0.721 63.912 63.200 -0.015 0.000 1.007 103 S HN 0.674 nan 8.310 nan 0.000 0.475 104 c N 2.982 121.562 118.600 -0.033 0.000 2.498 104 c HA 0.875 5.447 4.570 0.004 0.000 0.316 104 c C 0.240 174.492 174.090 0.270 0.000 1.209 104 c CA -0.596 55.756 56.329 0.039 0.000 1.518 104 c CB 1.192 43.658 42.510 -0.074 0.000 2.147 104 c HN 0.872 nan 8.230 nan 0.000 0.483 105 T N 1.464 116.186 114.554 0.279 0.000 2.909 105 T HA 0.602 4.954 4.350 0.004 0.000 0.299 105 T C 0.293 174.982 174.700 -0.018 0.000 1.073 105 T CA -0.501 61.717 62.100 0.197 0.000 0.999 105 T CB 0.840 69.748 68.868 0.066 0.000 1.098 105 T HN 0.669 nan 8.240 nan 0.000 0.477 106 I N 1.419 121.811 120.570 -0.298 0.000 3.976 106 I HA 0.514 4.686 4.170 0.004 0.000 0.337 106 I C 1.756 177.786 176.117 -0.145 0.000 1.359 106 I CA -0.308 60.765 61.300 -0.378 0.000 1.098 106 I CB 0.101 37.646 38.000 -0.759 0.000 1.027 106 I HN 0.508 nan 8.210 nan 0.000 0.394 107 A N 1.680 124.449 122.820 -0.085 0.000 2.168 107 A HA 0.018 4.341 4.320 0.004 0.000 0.215 107 A C 1.458 179.030 177.584 -0.020 0.000 1.152 107 A CA 0.990 53.006 52.037 -0.036 0.000 0.716 107 A CB -0.963 18.029 19.000 -0.014 0.000 0.794 107 A HN 0.667 nan 8.150 nan 0.000 0.465 108 N N -0.978 117.706 118.700 -0.026 0.000 2.268 108 N HA 0.169 4.912 4.740 0.004 0.000 0.204 108 N C 0.181 175.678 175.510 -0.021 0.000 1.124 108 N CA -0.088 52.953 53.050 -0.015 0.000 0.838 108 N CB 0.454 38.932 38.487 -0.015 0.000 0.994 108 N HN 0.324 nan 8.380 nan 0.000 0.489 109 R N -0.410 120.067 120.500 -0.038 0.000 2.888 109 R HA 0.597 4.939 4.340 0.004 0.000 0.264 109 R C -1.229 175.031 176.300 -0.066 0.000 1.045 109 R CA -0.706 55.339 56.100 -0.092 0.000 0.962 109 R CB 1.622 31.805 30.300 -0.195 0.000 1.210 109 R HN 0.012 nan 8.270 nan 0.000 0.479 110 c N 0.166 118.694 118.600 -0.121 0.000 2.529 110 c HA 0.528 5.100 4.570 0.004 0.000 0.329 110 c C -0.860 172.998 174.090 -0.386 0.000 1.194 110 c CA -0.807 55.499 56.329 -0.037 0.000 1.779 110 c CB 1.007 43.630 42.510 0.188 0.000 2.322 110 c HN 0.784 nan 8.230 nan 0.000 0.500 111 H N 0.768 119.831 119.070 -0.012 0.000 3.092 111 H HA 0.482 5.040 4.556 0.005 0.000 0.308 111 H C -0.693 174.575 175.328 -0.100 0.000 1.047 111 H CA -0.032 55.945 56.048 -0.119 0.000 1.466 111 H CB 0.734 30.400 29.762 -0.161 0.000 1.597 111 H HN 0.517 nan 8.280 nan 0.000 0.512 112 E N 1.248 121.382 120.200 -0.110 0.000 2.340 112 E HA 0.349 4.701 4.350 0.004 0.000 0.273 112 E C 0.688 177.181 176.600 -0.178 0.000 0.891 112 E CA -0.356 55.944 56.400 -0.166 0.000 0.757 112 E CB 2.176 31.670 29.700 -0.343 0.000 1.231 112 E HN 0.824 nan 8.360 nan 0.000 0.439 113 G N 1.234 109.951 108.800 -0.138 0.000 2.361 113 G HA2 -0.257 3.706 3.960 0.004 0.000 0.294 113 G HA3 -0.257 3.706 3.960 0.004 0.000 0.294 113 G C 0.981 175.808 174.900 -0.121 0.000 1.004 113 G CA 1.306 46.338 45.100 -0.113 0.000 0.870 113 G HN 1.222 nan 8.290 nan 0.000 0.510 114 G N -2.398 106.333 108.800 -0.115 0.000 2.168 114 G HA2 -0.278 3.684 3.960 0.004 0.000 0.263 114 G HA3 -0.278 3.684 3.960 0.004 0.000 0.263 114 G C 0.418 175.209 174.900 -0.181 0.000 0.977 114 G CA 1.212 46.244 45.100 -0.113 0.000 0.659 114 G HN 1.010 nan 8.290 nan 0.000 0.533 115 Q N 0.003 119.617 119.800 -0.310 0.000 2.205 115 Q HA 0.649 4.991 4.340 0.004 0.000 0.249 115 Q C -0.073 175.501 176.000 -0.710 0.000 0.948 115 Q CA -0.191 55.267 55.803 -0.573 0.000 0.895 115 Q CB 1.745 29.952 28.738 -0.885 0.000 1.249 115 Q HN 0.269 nan 8.270 nan 0.000 0.458 116 S N 0.859 116.101 115.700 -0.763 0.000 2.454 116 S HA 0.632 5.105 4.470 0.004 0.000 0.306 116 S C -1.574 172.449 174.600 -0.962 0.000 1.100 116 S CA -0.398 57.332 58.200 -0.784 0.000 1.087 116 S CB 0.238 63.241 63.200 -0.328 0.000 1.019 116 S HN 0.361 nan 8.310 nan 0.000 0.480 117 Y N 2.745 122.729 120.300 -0.526 0.000 2.376 117 Y HA 0.446 4.998 4.550 0.004 0.000 0.340 117 Y C 0.529 176.298 175.900 -0.219 0.000 0.965 117 Y CA -0.981 56.921 58.100 -0.329 0.000 1.078 117 Y CB 1.361 39.604 38.460 -0.361 0.000 1.193 117 Y HN 0.504 nan 8.280 nan 0.000 0.452 118 K N 2.640 123.065 120.400 0.040 0.000 2.219 118 K HA 0.353 4.675 4.320 0.004 0.000 0.258 118 K C -0.261 176.392 176.600 0.088 0.000 1.008 118 K CA -0.566 55.741 56.287 0.033 0.000 0.928 118 K CB 0.900 33.415 32.500 0.025 0.000 0.983 118 K HN 0.585 nan 8.250 nan 0.000 0.484 119 I N 1.395 122.001 120.570 0.061 0.000 2.775 119 I HA -0.188 3.985 4.170 0.004 0.000 0.290 119 I C 1.439 177.598 176.117 0.071 0.000 1.203 119 I CA 1.377 62.719 61.300 0.070 0.000 1.433 119 I CB 0.051 38.076 38.000 0.042 0.000 1.354 119 I HN 1.026 nan 8.210 nan 0.000 0.579 120 G N 3.815 112.660 108.800 0.074 0.000 2.234 120 G HA2 -0.247 3.715 3.960 0.004 0.000 0.260 120 G HA3 -0.247 3.715 3.960 0.004 0.000 0.260 120 G C 0.109 175.057 174.900 0.080 0.000 0.987 120 G CA -0.142 44.992 45.100 0.058 0.000 0.625 120 G HN 0.614 nan 8.290 nan 0.000 0.532 121 D N 1.587 122.069 120.400 0.137 0.000 2.443 121 D HA 0.490 5.132 4.640 0.004 0.000 0.239 121 D C 1.107 177.524 176.300 0.195 0.000 1.136 121 D CA 1.355 55.474 54.000 0.199 0.000 0.879 121 D CB 1.108 42.095 40.800 0.312 0.000 1.195 121 D HN 0.572 nan 8.370 nan 0.000 0.443 122 T N -0.909 113.745 114.554 0.166 0.000 2.932 122 T HA 0.801 5.154 4.350 0.004 0.000 0.289 122 T C -0.877 173.946 174.700 0.206 0.000 1.039 122 T CA -1.037 61.086 62.100 0.038 0.000 1.024 122 T CB 1.285 70.131 68.868 -0.037 0.000 1.090 122 T HN 0.589 nan 8.240 nan 0.000 0.496 123 W N -0.156 121.022 121.300 -0.203 0.000 3.146 123 W HA 0.771 5.434 4.660 0.004 0.000 0.319 123 W C -1.479 174.967 176.519 -0.122 0.000 1.258 123 W CA -1.330 55.923 57.345 -0.154 0.000 1.189 123 W CB 1.134 30.452 29.460 -0.238 0.000 1.412 123 W HN 0.763 nan 8.180 nan 0.000 0.567 124 R N 1.974 122.509 120.500 0.058 0.000 2.664 124 R HA 0.804 5.147 4.340 0.004 0.000 0.286 124 R C -0.453 175.886 176.300 0.064 0.000 0.967 124 R CA -1.202 54.883 56.100 -0.024 0.000 0.933 124 R CB 2.125 32.424 30.300 -0.001 0.000 1.146 124 R HN 0.753 nan 8.270 nan 0.000 0.468 125 R N 0.599 121.103 120.500 0.007 0.000 2.716 125 R HA 0.474 4.817 4.340 0.004 0.000 0.271 125 R C -3.063 173.230 176.300 -0.012 0.000 1.028 125 R CA -2.141 53.975 56.100 0.026 0.000 0.883 125 R CB 1.316 31.648 30.300 0.054 0.000 1.250 125 R HN 0.320 nan 8.270 nan 0.000 0.465 126 P HA -0.037 nan 4.420 nan 0.000 0.271 126 P C -0.680 176.574 177.300 -0.076 0.000 1.216 126 P CA 0.132 63.210 63.100 -0.037 0.000 0.771 126 P CB 0.405 32.089 31.700 -0.026 0.000 0.864 127 H N 2.639 121.550 119.070 -0.266 0.000 3.140 127 H HA -0.075 4.483 4.556 0.005 0.000 0.316 127 H C 1.652 176.840 175.328 -0.233 0.000 0.986 127 H CA 1.330 57.171 56.048 -0.345 0.000 1.397 127 H CB 0.595 29.851 29.762 -0.843 0.000 1.377 127 H HN 0.605 nan 8.280 nan 0.000 0.585 128 E N 2.609 122.725 120.200 -0.139 0.000 2.358 128 E HA -0.093 4.259 4.350 0.004 0.000 0.195 128 E C 1.816 178.457 176.600 0.067 0.000 1.010 128 E CA 1.184 57.560 56.400 -0.039 0.000 0.856 128 E CB -0.185 29.463 29.700 -0.087 0.000 0.795 128 E HN 0.787 nan 8.360 nan 0.000 0.504 129 T N -5.947 108.754 114.554 0.245 0.000 3.004 129 T HA 0.377 4.729 4.350 0.004 0.000 0.266 129 T C 1.896 176.615 174.700 0.032 0.000 0.986 129 T CA 0.982 63.166 62.100 0.139 0.000 0.902 129 T CB 0.823 69.777 68.868 0.144 0.000 1.118 129 T HN 0.302 nan 8.240 nan 0.000 0.522 130 G N 0.190 108.925 108.800 -0.108 0.000 2.784 130 G HA2 0.462 4.424 3.960 0.004 0.000 0.208 130 G HA3 0.462 4.424 3.960 0.004 0.000 0.208 130 G C 1.397 176.167 174.900 -0.217 0.000 1.120 130 G CA 0.040 44.941 45.100 -0.332 0.000 0.774 130 G HN 1.120 nan 8.290 nan 0.000 0.528 131 G N -0.025 108.648 108.800 -0.212 0.000 2.377 131 G HA2 -0.349 3.614 3.960 0.004 0.000 0.250 131 G HA3 -0.349 3.614 3.960 0.004 0.000 0.250 131 G C 0.624 175.464 174.900 -0.100 0.000 1.039 131 G CA 0.748 45.785 45.100 -0.105 0.000 0.625 131 G HN 1.206 nan 8.290 nan 0.000 0.526 132 Y N 0.726 121.038 120.300 0.020 0.000 2.683 132 Y HA 0.622 5.175 4.550 0.004 0.000 0.340 132 Y C 0.878 176.806 175.900 0.046 0.000 1.245 132 Y CA -1.355 56.753 58.100 0.015 0.000 1.485 132 Y CB 0.328 38.778 38.460 -0.017 0.000 1.328 132 Y HN 0.116 nan 8.280 nan 0.000 0.603 133 M N 3.928 123.639 119.600 0.186 0.000 2.238 133 M HA 0.306 4.789 4.480 0.004 0.000 0.347 133 M C -0.698 175.683 176.300 0.135 0.000 1.173 133 M CA -0.214 55.148 55.300 0.104 0.000 1.147 133 M CB 0.324 32.965 32.600 0.068 0.000 1.547 133 M HN 0.762 nan 8.290 nan 0.000 0.455 134 L N 2.414 123.669 121.223 0.053 0.000 2.342 134 L HA 0.547 4.890 4.340 0.004 0.000 0.271 134 L C 0.215 177.038 176.870 -0.078 0.000 1.008 134 L CA -0.736 54.116 54.840 0.019 0.000 0.818 134 L CB 2.002 44.057 42.059 -0.008 0.000 1.296 134 L HN 0.659 nan 8.230 nan 0.000 0.427 135 E N 1.420 121.552 120.200 -0.114 0.000 2.187 135 E HA 0.589 4.941 4.350 0.004 0.000 0.268 135 E C -1.631 174.765 176.600 -0.341 0.000 0.896 135 E CA -0.667 55.606 56.400 -0.211 0.000 0.766 135 E CB 1.975 31.596 29.700 -0.131 0.000 1.142 135 E HN 0.486 nan 8.360 nan 0.000 0.408 136 c N 2.407 120.616 118.600 -0.652 0.000 2.614 136 c HA 0.711 5.284 4.570 0.004 0.000 0.320 136 c C -0.493 172.958 174.090 -1.065 0.000 1.200 136 c CA -0.573 55.151 56.329 -1.008 0.000 1.700 136 c CB 1.464 42.850 42.510 -1.873 0.000 2.275 136 c HN 0.664 nan 8.230 nan 0.000 0.492 137 V N 1.294 120.752 119.914 -0.760 0.000 2.638 137 V HA 0.359 4.481 4.120 0.004 0.000 0.306 137 V C -0.189 175.814 176.094 -0.152 0.000 1.052 137 V CA -0.546 61.518 62.300 -0.393 0.000 0.885 137 V CB 1.779 33.500 31.823 -0.170 0.000 0.999 137 V HN 1.075 nan 8.190 nan 0.000 0.424 138 c N 6.194 124.890 118.600 0.159 0.000 2.520 138 c HA 0.367 4.939 4.570 0.004 0.000 0.369 138 c C 1.654 175.830 174.090 0.143 0.000 1.244 138 c CA -0.237 56.269 56.329 0.295 0.000 1.677 138 c CB -1.642 41.077 42.510 0.349 0.000 2.324 138 c HN 0.896 nan 8.230 nan 0.000 0.557 139 L N 5.585 126.877 121.223 0.115 0.000 2.127 139 L HA 0.255 4.597 4.340 0.004 0.000 0.203 139 L C 2.245 179.146 176.870 0.052 0.000 1.080 139 L CA 1.188 56.062 54.840 0.056 0.000 0.768 139 L CB -0.922 41.149 42.059 0.019 0.000 0.924 139 L HN 0.992 nan 8.230 nan 0.000 0.444 140 G N -0.237 108.604 108.800 0.068 0.000 4.269 140 G HA2 -0.370 3.593 3.960 0.004 0.000 0.290 140 G HA3 -0.370 3.593 3.960 0.004 0.000 0.290 140 G C 0.377 175.289 174.900 0.021 0.000 1.570 140 G CA 0.109 45.237 45.100 0.047 0.000 1.072 140 G HN 0.321 nan 8.290 nan 0.000 0.681 141 N N 0.975 119.681 118.700 0.010 0.000 2.725 141 N HA -0.074 4.668 4.740 0.004 0.000 0.249 141 N C 1.763 177.271 175.510 -0.003 0.000 1.103 141 N CA 2.792 55.841 53.050 -0.001 0.000 0.707 141 N CB -1.529 36.951 38.487 -0.012 0.000 1.043 141 N HN 2.589 nan 8.380 nan 0.000 0.553 142 G N -0.347 108.454 108.800 0.001 0.000 2.179 142 G HA2 -0.367 3.596 3.960 0.004 0.000 0.260 142 G HA3 -0.367 3.596 3.960 0.004 0.000 0.260 142 G C 0.388 175.287 174.900 -0.002 0.000 0.977 142 G CA 1.095 46.195 45.100 -0.001 0.000 0.641 142 G HN 0.775 nan 8.290 nan 0.000 0.533 143 K N -1.486 118.915 120.400 0.002 0.000 2.625 143 K HA 0.502 4.824 4.320 0.004 0.000 0.190 143 K C 1.154 177.769 176.600 0.025 0.000 1.174 143 K CA 0.375 56.664 56.287 0.004 0.000 1.103 143 K CB 0.509 33.004 32.500 -0.008 0.000 0.900 143 K HN 1.642 nan 8.250 nan 0.000 0.540 144 G N 1.615 110.444 108.800 0.048 0.000 2.160 144 G HA2 -0.334 3.629 3.960 0.004 0.000 0.244 144 G HA3 -0.334 3.629 3.960 0.004 0.000 0.244 144 G C -0.363 174.633 174.900 0.160 0.000 1.022 144 G CA 0.541 45.710 45.100 0.115 0.000 0.741 144 G HN 0.571 nan 8.290 nan 0.000 0.508 145 E N 0.441 120.683 120.200 0.070 0.000 2.344 145 E HA 0.439 4.791 4.350 0.004 0.000 0.270 145 E C 0.884 177.540 176.600 0.092 0.000 1.021 145 E CA -0.689 55.697 56.400 -0.023 0.000 0.887 145 E CB 0.337 29.996 29.700 -0.069 0.000 0.997 145 E HN 0.492 nan 8.360 nan 0.000 0.429 146 W N 2.338 123.667 121.300 0.049 0.000 2.992 146 W HA 0.641 5.304 4.660 0.004 0.000 0.342 146 W C -1.186 175.311 176.519 -0.036 0.000 1.176 146 W CA -1.071 56.299 57.345 0.041 0.000 1.118 146 W CB 1.127 30.698 29.460 0.186 0.000 1.457 146 W HN 0.424 nan 8.180 nan 0.000 0.573 147 T N 0.568 115.270 114.554 0.246 0.000 2.956 147 T HA 0.571 4.924 4.350 0.004 0.000 0.312 147 T C -1.685 173.071 174.700 0.095 0.000 1.151 147 T CA 0.046 62.201 62.100 0.092 0.000 1.024 147 T CB 0.972 69.817 68.868 -0.039 0.000 1.140 147 T HN 0.635 nan 8.240 nan 0.000 0.473 148 c N 3.961 122.632 118.600 0.119 0.000 2.783 148 c HA 0.923 5.496 4.570 0.004 0.000 0.312 148 c C -0.945 173.165 174.090 0.032 0.000 1.182 148 c CA -0.913 55.422 56.329 0.010 0.000 1.432 148 c CB 1.552 44.094 42.510 0.053 0.000 1.933 148 c HN 1.116 nan 8.230 nan 0.000 0.473 149 K N 1.136 121.534 120.400 -0.004 0.000 2.568 149 K HA 0.597 4.920 4.320 0.004 0.000 0.273 149 K C -3.422 173.207 176.600 0.048 0.000 0.951 149 K CA -1.366 54.945 56.287 0.040 0.000 0.854 149 K CB 1.420 33.923 32.500 0.006 0.000 1.424 149 K HN 0.207 nan 8.250 nan 0.000 0.427 150 P HA 0.021 nan 4.420 nan 0.000 0.264 150 P C -0.427 176.892 177.300 0.032 0.000 1.183 150 P CA 0.156 63.310 63.100 0.091 0.000 0.763 150 P CB 0.351 32.046 31.700 -0.008 0.000 0.807 151 I N 0.000 120.595 120.570 0.041 0.000 2.984 151 I HA 0.000 4.173 4.170 0.004 0.000 0.288 151 I CA 0.000 61.307 61.300 0.012 0.000 1.566 151 I CB 0.000 38.008 38.000 0.014 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494