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 2ojr_1_A DATA FIRST_RESID 66 DATA SEQUENCE GPGYIDTNND GWIEGDELYI DTNNDGWIEG DELLAMQIFV KTLTGKTITL DATA SEQUENCE EVEPSDTIEN VKAKIQDKEG IPPDQQRLIF AGKQLEDGRT LSDYNIQKES DATA SEQUENCE TLHLVLRLRG 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 66 G C 0.000 174.898 174.900 -0.003 0.000 0.946 66 G CA 0.000 45.105 45.100 0.009 0.000 0.502 67 P HA 0.655 nan 4.420 nan 0.000 0.297 67 P C 0.511 177.768 177.300 -0.072 0.000 1.303 67 P CA 0.554 63.615 63.100 -0.065 0.000 0.753 67 P CB 1.717 33.368 31.700 -0.082 0.000 1.281 68 G N -2.010 106.666 108.800 -0.206 0.000 2.359 68 G HA2 0.357 4.318 3.960 0.003 0.000 0.293 68 G HA3 0.357 4.318 3.960 0.003 0.000 0.293 68 G C -2.410 172.311 174.900 -0.299 0.000 1.300 68 G CA -0.749 44.273 45.100 -0.131 0.000 0.888 68 G HN 0.384 nan 8.290 nan 0.000 0.541 69 Y N -1.022 119.329 120.300 0.086 0.000 2.492 69 Y HA 0.782 5.334 4.550 0.002 0.000 0.346 69 Y C 0.303 176.290 175.900 0.145 0.000 0.997 69 Y CA -0.822 57.348 58.100 0.117 0.000 1.025 69 Y CB 2.523 41.021 38.460 0.063 0.000 1.263 69 Y HN 0.524 nan 8.280 nan 0.000 0.454 70 I N 1.985 122.795 120.570 0.400 0.000 2.534 70 I HA 0.162 4.333 4.170 0.003 0.000 0.288 70 I C -1.078 175.197 176.117 0.264 0.000 1.077 70 I CA -0.790 60.673 61.300 0.271 0.000 1.051 70 I CB 1.941 40.039 38.000 0.163 0.000 1.234 70 I HN 0.583 nan 8.210 nan 0.000 0.425 71 D N 4.107 124.598 120.400 0.152 0.000 2.551 71 D HA 0.033 4.675 4.640 0.003 0.000 0.223 71 D C 1.372 177.731 176.300 0.099 0.000 1.144 71 D CA -0.001 54.070 54.000 0.118 0.000 1.025 71 D CB 0.593 41.428 40.800 0.058 0.000 1.085 71 D HN 0.658 nan 8.370 nan 0.000 0.506 72 T N 0.259 114.899 114.554 0.144 0.000 2.942 72 T HA -0.168 4.184 4.350 0.003 0.000 0.265 72 T C 1.486 176.234 174.700 0.080 0.000 1.062 72 T CA 0.688 62.859 62.100 0.118 0.000 1.139 72 T CB -0.277 68.701 68.868 0.184 0.000 0.883 72 T HN 0.308 nan 8.240 nan 0.000 0.468 73 N N 1.953 120.702 118.700 0.081 0.000 2.550 73 N HA -0.028 4.713 4.740 0.003 0.000 0.186 73 N C 0.221 175.749 175.510 0.030 0.000 1.110 73 N CA 0.687 53.770 53.050 0.056 0.000 0.912 73 N CB -1.138 37.386 38.487 0.062 0.000 0.968 73 N HN 0.627 nan 8.380 nan 0.000 0.448 74 N N -0.660 118.052 118.700 0.021 0.000 2.741 74 N HA -0.194 4.548 4.740 0.003 0.000 0.250 74 N C -0.841 174.636 175.510 -0.055 0.000 1.115 74 N CA 1.048 54.088 53.050 -0.017 0.000 0.724 74 N CB -1.291 37.188 38.487 -0.014 0.000 1.090 74 N HN 0.676 nan 8.380 nan 0.000 0.558 75 D N -1.015 119.356 120.400 -0.049 0.000 2.340 75 D HA 0.214 4.855 4.640 0.003 0.000 0.220 75 D C 1.522 177.631 176.300 -0.318 0.000 1.039 75 D CA 0.698 54.642 54.000 -0.092 0.000 0.866 75 D CB -0.273 40.541 40.800 0.023 0.000 0.913 75 D HN 0.460 nan 8.370 nan 0.000 0.523 76 G N -1.054 107.537 108.800 -0.348 0.000 2.217 76 G HA2 -0.260 3.702 3.960 0.003 0.000 0.246 76 G HA3 -0.260 3.702 3.960 0.003 0.000 0.246 76 G C -0.108 174.415 174.900 -0.628 0.000 0.990 76 G CA 0.134 44.852 45.100 -0.636 0.000 0.627 76 G HN 0.359 nan 8.290 nan 0.000 0.522 77 W N -0.641 120.657 121.300 -0.003 0.000 2.967 77 W HA 0.797 5.458 4.660 0.002 0.000 0.342 77 W C -0.151 176.361 176.519 -0.013 0.000 1.162 77 W CA -1.543 55.792 57.345 -0.017 0.000 1.085 77 W CB 1.045 30.493 29.460 -0.020 0.000 1.460 77 W HN -0.111 nan 8.180 nan 0.000 0.584 78 I N 1.921 122.642 120.570 0.252 0.000 2.389 78 I HA 0.307 4.479 4.170 0.003 0.000 0.288 78 I C -0.243 175.902 176.117 0.046 0.000 0.999 78 I CA -1.217 60.143 61.300 0.099 0.000 1.129 78 I CB 0.880 38.846 38.000 -0.056 0.000 1.288 78 I HN 0.488 nan 8.210 nan 0.000 0.444 79 E N 2.954 123.208 120.200 0.089 0.000 2.405 79 E HA 0.551 4.902 4.350 0.003 0.000 0.249 79 E C 1.239 177.895 176.600 0.094 0.000 1.028 79 E CA -0.486 55.955 56.400 0.068 0.000 0.897 79 E CB 0.653 30.399 29.700 0.078 0.000 1.262 79 E HN 0.615 nan 8.360 nan 0.000 0.442 80 G N 0.216 109.057 108.800 0.069 0.000 2.421 80 G HA2 -0.197 3.764 3.960 0.003 0.000 0.217 80 G HA3 -0.197 3.764 3.960 0.003 0.000 0.217 80 G C 0.541 175.463 174.900 0.037 0.000 1.143 80 G CA 0.820 45.968 45.100 0.080 0.000 0.784 80 G HN 0.599 nan 8.290 nan 0.000 0.541 81 D N 0.530 120.935 120.400 0.009 0.000 2.349 81 D HA -0.009 4.632 4.640 0.003 0.000 0.224 81 D C 0.929 177.138 176.300 -0.151 0.000 1.029 81 D CA 0.238 54.203 54.000 -0.059 0.000 0.879 81 D CB 0.019 40.810 40.800 -0.016 0.000 0.906 81 D HN 0.413 nan 8.370 nan 0.000 0.528 82 E N 0.354 120.512 120.200 -0.070 0.000 2.499 82 E HA 0.146 4.498 4.350 0.003 0.000 0.199 82 E C -0.036 176.445 176.600 -0.199 0.000 1.016 82 E CA -0.437 55.918 56.400 -0.076 0.000 0.933 82 E CB 0.689 30.500 29.700 0.185 0.000 1.050 82 E HN 0.130 nan 8.360 nan 0.000 0.462 83 L N 1.199 122.172 121.223 -0.418 0.000 2.331 83 L HA 0.235 4.576 4.340 0.003 0.000 0.278 83 L C -1.233 175.143 176.870 -0.823 0.000 1.106 83 L CA -0.068 54.357 54.840 -0.693 0.000 0.824 83 L CB 0.121 41.867 42.059 -0.521 0.000 1.142 83 L HN -0.094 nan 8.230 nan 0.000 0.443 84 Y N 4.326 124.486 120.300 -0.235 0.000 2.534 84 Y HA 0.537 5.088 4.550 0.002 0.000 0.345 84 Y C -0.714 175.103 175.900 -0.139 0.000 1.031 84 Y CA -0.925 57.097 58.100 -0.130 0.000 1.022 84 Y CB 1.478 39.897 38.460 -0.069 0.000 1.292 84 Y HN 0.302 nan 8.280 nan 0.000 0.459 85 I N 2.189 122.794 120.570 0.059 0.000 2.312 85 I HA 0.152 4.324 4.170 0.003 0.000 0.290 85 I C -0.185 175.954 176.117 0.036 0.000 1.008 85 I CA -0.639 60.666 61.300 0.008 0.000 1.226 85 I CB 0.841 38.830 38.000 -0.019 0.000 1.371 85 I HN 0.486 nan 8.210 nan 0.000 0.468 86 D N 4.841 125.258 120.400 0.028 0.000 2.517 86 D HA 0.085 4.727 4.640 0.003 0.000 0.220 86 D C 1.267 177.584 176.300 0.028 0.000 1.158 86 D CA 0.228 54.250 54.000 0.037 0.000 0.992 86 D CB 0.463 41.287 40.800 0.040 0.000 1.058 86 D HN 0.566 nan 8.370 nan 0.000 0.516 87 T N 2.232 116.800 114.554 0.023 0.000 2.567 87 T HA -0.296 4.055 4.350 0.003 0.000 0.261 87 T C 1.448 176.161 174.700 0.021 0.000 1.123 87 T CA 2.131 64.241 62.100 0.016 0.000 1.166 87 T CB -0.284 68.592 68.868 0.014 0.000 0.860 87 T HN 0.598 nan 8.240 nan 0.000 0.436 88 N N 1.195 119.913 118.700 0.030 0.000 2.461 88 N HA -0.001 4.740 4.740 0.003 0.000 0.188 88 N C 0.301 175.836 175.510 0.042 0.000 1.134 88 N CA 0.644 53.713 53.050 0.031 0.000 0.878 88 N CB -1.090 37.415 38.487 0.030 0.000 0.972 88 N HN 0.523 nan 8.380 nan 0.000 0.456 89 N N -0.087 118.639 118.700 0.044 0.000 2.678 89 N HA -0.241 4.501 4.740 0.003 0.000 0.250 89 N C -1.141 174.409 175.510 0.067 0.000 1.136 89 N CA 1.387 54.464 53.050 0.046 0.000 0.757 89 N CB -1.074 37.433 38.487 0.033 0.000 1.135 89 N HN 0.729 nan 8.380 nan 0.000 0.565 90 D N -1.402 119.058 120.400 0.101 0.000 2.372 90 D HA 0.274 4.916 4.640 0.003 0.000 0.243 90 D C 1.574 177.978 176.300 0.173 0.000 1.297 90 D CA 0.230 54.331 54.000 0.167 0.000 0.958 90 D CB 0.001 40.936 40.800 0.224 0.000 1.114 90 D HN 0.029 nan 8.370 nan 0.000 0.496 91 G N -1.833 107.099 108.800 0.221 0.000 2.848 91 G HA2 0.096 4.057 3.960 0.003 0.000 0.208 91 G HA3 0.096 4.057 3.960 0.003 0.000 0.208 91 G C -0.499 174.229 174.900 -0.287 0.000 1.152 91 G CA -0.229 44.810 45.100 -0.102 0.000 0.789 91 G HN 0.379 nan 8.290 nan 0.000 0.531 92 W N -1.190 120.107 121.300 -0.006 0.000 2.894 92 W HA 0.700 5.361 4.660 0.002 0.000 0.345 92 W C -0.452 176.049 176.519 -0.031 0.000 1.152 92 W CA -1.164 56.169 57.345 -0.019 0.000 1.089 92 W CB 0.912 30.357 29.460 -0.024 0.000 1.454 92 W HN -0.314 nan 8.180 nan 0.000 0.589 93 I N 2.067 122.759 120.570 0.204 0.000 2.382 93 I HA 0.281 4.453 4.170 0.003 0.000 0.286 93 I C -0.346 175.804 176.117 0.055 0.000 1.002 93 I CA -1.623 59.713 61.300 0.061 0.000 1.135 93 I CB 0.614 38.555 38.000 -0.098 0.000 1.288 93 I HN 0.418 nan 8.210 nan 0.000 0.448 94 E N 2.987 123.207 120.200 0.034 0.000 2.232 94 E HA 0.515 4.867 4.350 0.003 0.000 0.265 94 E C 1.315 177.903 176.600 -0.020 0.000 1.001 94 E CA -0.467 55.935 56.400 0.004 0.000 0.870 94 E CB 0.815 30.514 29.700 -0.002 0.000 1.175 94 E HN 0.639 nan 8.360 nan 0.000 0.407 95 G N 0.858 109.642 108.800 -0.025 0.000 2.469 95 G HA2 -0.345 3.617 3.960 0.003 0.000 0.220 95 G HA3 -0.345 3.617 3.960 0.003 0.000 0.220 95 G C 0.953 175.845 174.900 -0.014 0.000 1.136 95 G CA 1.559 46.645 45.100 -0.025 0.000 0.759 95 G HN 0.750 nan 8.290 nan 0.000 0.562 96 D N 0.331 120.725 120.400 -0.010 0.000 2.363 96 D HA -0.029 4.612 4.640 0.003 0.000 0.226 96 D C 1.750 178.052 176.300 0.003 0.000 1.020 96 D CA 0.888 54.885 54.000 -0.004 0.000 0.892 96 D CB -0.257 40.539 40.800 -0.006 0.000 0.900 96 D HN 0.584 nan 8.370 nan 0.000 0.531 97 E N 0.307 120.511 120.200 0.006 0.000 2.465 97 E HA 0.123 4.475 4.350 0.003 0.000 0.195 97 E C 1.431 178.055 176.600 0.040 0.000 1.028 97 E CA -0.201 56.210 56.400 0.019 0.000 0.899 97 E CB 0.010 29.725 29.700 0.024 0.000 1.032 97 E HN 0.346 nan 8.360 nan 0.000 0.468 98 L N 0.342 121.586 121.223 0.036 0.000 2.418 98 L HA 0.055 4.396 4.340 0.003 0.000 0.218 98 L C 1.943 178.864 176.870 0.084 0.000 1.125 98 L CA 0.561 55.451 54.840 0.083 0.000 0.835 98 L CB 0.037 42.127 42.059 0.052 0.000 0.953 98 L HN 0.218 nan 8.230 nan 0.000 0.454 99 L N -0.572 120.677 121.223 0.042 0.000 2.554 99 L HA 0.255 4.596 4.340 0.003 0.000 0.225 99 L C 1.331 178.204 176.870 0.006 0.000 1.104 99 L CA -0.457 54.396 54.840 0.023 0.000 0.866 99 L CB -0.035 42.030 42.059 0.010 0.000 1.047 99 L HN 0.078 nan 8.230 nan 0.000 0.468 100 A N 1.659 124.485 122.820 0.010 0.000 2.531 100 A HA 0.357 4.679 4.320 0.003 0.000 0.236 100 A C 0.090 177.658 177.584 -0.027 0.000 1.062 100 A CA 0.370 52.402 52.037 -0.009 0.000 0.760 100 A CB 0.001 19.001 19.000 0.001 0.000 0.995 100 A HN 0.369 nan 8.150 nan 0.000 0.501 101 M N 0.699 120.265 119.600 -0.056 0.000 2.664 101 M HA 0.589 5.070 4.480 0.003 0.000 0.279 101 M C -0.958 175.269 176.300 -0.122 0.000 1.275 101 M CA -0.703 54.543 55.300 -0.090 0.000 0.829 101 M CB 1.648 34.189 32.600 -0.098 0.000 1.727 101 M HN 0.548 nan 8.290 nan 0.000 0.459 102 Q N 1.816 121.513 119.800 -0.171 0.000 2.293 102 Q HA 0.806 5.148 4.340 0.003 0.000 0.261 102 Q C -1.140 174.618 176.000 -0.403 0.000 0.960 102 Q CA -0.760 54.898 55.803 -0.241 0.000 0.882 102 Q CB 2.684 31.289 28.738 -0.221 0.000 1.275 102 Q HN 0.718 nan 8.270 nan 0.000 0.445 103 I N -2.095 118.220 120.570 -0.426 0.000 2.934 103 I HA 0.640 4.811 4.170 0.003 0.000 0.306 103 I C -1.225 174.576 176.117 -0.527 0.000 1.110 103 I CA -1.157 59.814 61.300 -0.547 0.000 1.019 103 I CB 1.565 39.376 38.000 -0.315 0.000 1.227 103 I HN 0.279 nan 8.210 nan 0.000 0.434 104 F N 2.636 122.549 119.950 -0.060 0.000 2.470 104 F HA 0.745 5.273 4.527 0.003 0.000 0.329 104 F C -0.060 175.688 175.800 -0.085 0.000 1.072 104 F CA -1.179 56.784 58.000 -0.061 0.000 0.989 104 F CB 1.896 40.864 39.000 -0.052 0.000 1.193 104 F HN 0.120 nan 8.300 nan 0.000 0.481 105 V N 1.884 121.874 119.914 0.126 0.000 2.444 105 V HA 0.304 4.426 4.120 0.003 0.000 0.294 105 V C -0.288 175.792 176.094 -0.022 0.000 1.022 105 V CA -1.339 60.966 62.300 0.009 0.000 0.850 105 V CB 1.620 33.443 31.823 -0.001 0.000 0.992 105 V HN 0.668 nan 8.190 nan 0.000 0.426 106 K N 3.952 124.276 120.400 -0.127 0.000 2.292 106 K HA 0.307 4.629 4.320 0.003 0.000 0.290 106 K C 0.606 177.187 176.600 -0.031 0.000 1.083 106 K CA -0.257 55.972 56.287 -0.096 0.000 0.918 106 K CB 0.499 32.908 32.500 -0.152 0.000 1.089 106 K HN 0.913 nan 8.250 nan 0.000 0.473 107 T N 1.271 115.822 114.554 -0.005 0.000 2.766 107 T HA 0.028 4.380 4.350 0.003 0.000 0.295 107 T C 1.152 175.869 174.700 0.028 0.000 1.024 107 T CA -0.853 61.255 62.100 0.013 0.000 1.018 107 T CB 0.806 69.679 68.868 0.010 0.000 1.002 107 T HN 0.524 nan 8.240 nan 0.000 0.532 108 L N 1.253 122.495 121.223 0.031 0.000 2.007 108 L HA 0.076 4.418 4.340 0.003 0.000 0.205 108 L C 2.687 179.573 176.870 0.026 0.000 1.073 108 L CA 2.502 57.363 54.840 0.036 0.000 0.744 108 L CB -0.904 41.173 42.059 0.031 0.000 0.898 108 L HN 1.066 nan 8.230 nan 0.000 0.435 109 T N -3.923 110.642 114.554 0.018 0.000 3.023 109 T HA 0.408 4.760 4.350 0.003 0.000 0.253 109 T C 0.913 175.619 174.700 0.009 0.000 1.038 109 T CA 0.127 62.234 62.100 0.013 0.000 0.962 109 T CB -0.062 68.812 68.868 0.010 0.000 1.018 109 T HN 0.343 nan 8.240 nan 0.000 0.521 110 G N 1.886 110.691 108.800 0.009 0.000 3.134 110 G HA2 0.613 4.575 3.960 0.003 0.000 0.158 110 G HA3 0.613 4.575 3.960 0.003 0.000 0.158 110 G C -0.572 174.328 174.900 -0.000 0.000 1.334 110 G CA -0.997 44.105 45.100 0.004 0.000 1.001 110 G HN 0.579 nan 8.290 nan 0.000 0.600 111 K N -1.097 119.300 120.400 -0.005 0.000 2.303 111 K HA 0.636 4.957 4.320 0.003 0.000 0.233 111 K C -0.920 175.669 176.600 -0.019 0.000 1.046 111 K CA -0.614 55.665 56.287 -0.015 0.000 0.895 111 K CB 0.989 33.478 32.500 -0.018 0.000 1.220 111 K HN 0.222 nan 8.250 nan 0.000 0.470 112 T N 1.269 115.798 114.554 -0.042 0.000 2.851 112 T HA 0.273 4.625 4.350 0.003 0.000 0.298 112 T C -0.187 174.501 174.700 -0.020 0.000 0.977 112 T CA -0.323 61.747 62.100 -0.050 0.000 1.126 112 T CB 0.147 68.942 68.868 -0.122 0.000 0.916 112 T HN 0.269 nan 8.240 nan 0.000 0.529 113 I N 2.604 123.196 120.570 0.036 0.000 2.646 113 I HA 0.375 4.547 4.170 0.003 0.000 0.299 113 I C 0.438 176.646 176.117 0.152 0.000 1.036 113 I CA -0.657 60.682 61.300 0.064 0.000 1.074 113 I CB 2.206 40.228 38.000 0.037 0.000 1.258 113 I HN 0.571 nan 8.210 nan 0.000 0.430 114 T N 6.678 121.323 114.554 0.152 0.000 2.823 114 T HA 0.671 5.022 4.350 0.003 0.000 0.279 114 T C -0.124 174.611 174.700 0.057 0.000 0.998 114 T CA -0.465 61.745 62.100 0.183 0.000 0.994 114 T CB 1.285 70.295 68.868 0.236 0.000 0.960 114 T HN 0.239 nan 8.240 nan 0.000 0.448 115 L N 2.573 123.792 121.223 -0.006 0.000 2.346 115 L HA 0.517 4.859 4.340 0.003 0.000 0.274 115 L C 0.112 176.945 176.870 -0.063 0.000 1.007 115 L CA -0.918 53.902 54.840 -0.033 0.000 0.818 115 L CB 2.107 44.138 42.059 -0.046 0.000 1.284 115 L HN 0.598 nan 8.230 nan 0.000 0.424 116 E N 2.519 122.693 120.200 -0.043 0.000 2.035 116 E HA 0.371 4.723 4.350 0.003 0.000 0.271 116 E C -0.640 175.933 176.600 -0.045 0.000 0.953 116 E CA -0.316 56.056 56.400 -0.047 0.000 0.777 116 E CB 1.702 31.386 29.700 -0.027 0.000 1.104 116 E HN 0.398 nan 8.360 nan 0.000 0.408 117 V N 0.150 120.027 119.914 -0.062 0.000 3.181 117 V HA 0.610 4.732 4.120 0.003 0.000 0.314 117 V C -0.635 175.430 176.094 -0.049 0.000 1.173 117 V CA -0.827 61.440 62.300 -0.055 0.000 1.052 117 V CB 2.129 33.909 31.823 -0.072 0.000 1.123 117 V HN 0.521 nan 8.190 nan 0.000 0.454 118 E N 0.367 120.543 120.200 -0.040 0.000 2.369 118 E HA 0.464 4.816 4.350 0.003 0.000 0.270 118 E C -2.616 173.964 176.600 -0.034 0.000 0.909 118 E CA -1.953 54.426 56.400 -0.034 0.000 0.775 118 E CB 1.935 31.623 29.700 -0.020 0.000 1.270 118 E HN 0.373 nan 8.360 nan 0.000 0.445 119 P HA -0.199 nan 4.420 nan 0.000 0.218 119 P C 1.441 178.731 177.300 -0.017 0.000 1.148 119 P CA 1.601 64.684 63.100 -0.028 0.000 0.822 119 P CB 0.106 31.792 31.700 -0.023 0.000 0.784 120 S N -2.338 113.354 115.700 -0.013 0.000 2.561 120 S HA -0.031 4.440 4.470 0.003 0.000 0.225 120 S C 0.699 175.296 174.600 -0.005 0.000 0.977 120 S CA 0.106 58.301 58.200 -0.008 0.000 0.926 120 S CB -1.026 62.169 63.200 -0.008 0.000 0.769 120 S HN -0.010 nan 8.310 nan 0.000 0.533 121 D N 3.105 123.500 120.400 -0.008 0.000 2.372 121 D HA 0.290 4.931 4.640 0.003 0.000 0.243 121 D C 0.707 177.012 176.300 0.008 0.000 1.121 121 D CA 0.486 54.483 54.000 -0.005 0.000 0.898 121 D CB 1.399 42.190 40.800 -0.015 0.000 1.202 121 D HN 0.516 nan 8.370 nan 0.000 0.428 122 T N -0.986 113.575 114.554 0.012 0.000 2.881 122 T HA 0.235 4.586 4.350 0.003 0.000 0.278 122 T C 1.484 176.201 174.700 0.028 0.000 0.982 122 T CA -0.714 61.403 62.100 0.029 0.000 0.989 122 T CB 0.722 69.605 68.868 0.025 0.000 1.058 122 T HN 0.049 nan 8.240 nan 0.000 0.529 123 I N 0.947 121.545 120.570 0.046 0.000 2.315 123 I HA -0.030 4.141 4.170 0.003 0.000 0.248 123 I C 2.492 178.616 176.117 0.013 0.000 1.117 123 I CA 1.129 62.445 61.300 0.026 0.000 1.404 123 I CB -1.160 36.863 38.000 0.039 0.000 1.071 123 I HN 0.792 nan 8.210 nan 0.000 0.419 124 E N 0.058 120.269 120.200 0.018 0.000 2.110 124 E HA -0.207 4.145 4.350 0.003 0.000 0.193 124 E C 2.000 178.604 176.600 0.006 0.000 0.988 124 E CA 0.961 57.369 56.400 0.012 0.000 0.804 124 E CB -0.230 29.479 29.700 0.014 0.000 0.745 124 E HN 0.462 nan 8.360 nan 0.000 0.458 125 N N 0.485 119.187 118.700 0.004 0.000 2.025 125 N HA -0.160 4.582 4.740 0.003 0.000 0.194 125 N C 1.963 177.469 175.510 -0.007 0.000 1.044 125 N CA 1.417 54.466 53.050 -0.001 0.000 0.851 125 N CB -0.209 38.276 38.487 -0.003 0.000 1.036 125 N HN 0.028 nan 8.380 nan 0.000 0.422 126 V N 2.015 121.922 119.914 -0.011 0.000 2.332 126 V HA -0.228 3.894 4.120 0.003 0.000 0.248 126 V C 2.275 178.361 176.094 -0.014 0.000 1.055 126 V CA 1.591 63.879 62.300 -0.021 0.000 1.038 126 V CB -0.386 31.418 31.823 -0.033 0.000 0.651 126 V HN 0.332 nan 8.190 nan 0.000 0.450 127 K N 0.202 120.597 120.400 -0.008 0.000 2.057 127 K HA -0.110 4.212 4.320 0.003 0.000 0.207 127 K C 2.358 178.957 176.600 -0.002 0.000 1.049 127 K CA 1.377 57.662 56.287 -0.004 0.000 0.931 127 K CB -0.459 32.041 32.500 0.000 0.000 0.714 127 K HN 0.470 nan 8.250 nan 0.000 0.440 128 A N 2.183 125.003 122.820 -0.001 0.000 1.892 128 A HA -0.243 4.078 4.320 0.003 0.000 0.218 128 A C 1.951 179.534 177.584 -0.001 0.000 1.188 128 A CA 1.736 53.773 52.037 -0.000 0.000 0.631 128 A CB -0.362 18.638 19.000 -0.000 0.000 0.822 128 A HN 0.218 nan 8.150 nan 0.000 0.447 129 K N -0.664 119.733 120.400 -0.004 0.000 2.097 129 K HA -0.012 4.310 4.320 0.003 0.000 0.205 129 K C 1.837 178.436 176.600 -0.002 0.000 1.050 129 K CA 1.391 57.675 56.287 -0.005 0.000 0.938 129 K CB -0.325 32.169 32.500 -0.010 0.000 0.718 129 K HN 0.564 nan 8.250 nan 0.000 0.442 130 I N 1.167 121.735 120.570 -0.003 0.000 2.252 130 I HA -0.312 3.860 4.170 0.003 0.000 0.245 130 I C 2.840 178.958 176.117 0.003 0.000 1.102 130 I CA 1.228 62.528 61.300 0.000 0.000 1.385 130 I CB -0.326 37.674 38.000 -0.001 0.000 1.064 130 I HN 0.295 nan 8.210 nan 0.000 0.414 131 Q N 1.136 120.938 119.800 0.003 0.000 2.030 131 Q HA -0.315 4.026 4.340 0.003 0.000 0.204 131 Q C 2.047 178.050 176.000 0.004 0.000 0.986 131 Q CA 2.252 58.058 55.803 0.004 0.000 0.843 131 Q CB -0.229 28.511 28.738 0.004 0.000 0.904 131 Q HN 0.415 nan 8.270 nan 0.000 0.420 132 D N -0.187 120.215 120.400 0.003 0.000 2.172 132 D HA -0.212 4.429 4.640 0.003 0.000 0.196 132 D C 1.758 178.061 176.300 0.005 0.000 0.999 132 D CA 1.459 55.461 54.000 0.004 0.000 0.856 132 D CB 0.109 40.911 40.800 0.003 0.000 0.934 132 D HN 0.205 nan 8.370 nan 0.000 0.453 133 K N -0.328 120.076 120.400 0.005 0.000 2.128 133 K HA -0.019 4.302 4.320 0.003 0.000 0.202 133 K C 1.556 178.161 176.600 0.007 0.000 1.050 133 K CA 0.731 57.022 56.287 0.007 0.000 0.966 133 K CB 0.463 32.968 32.500 0.008 0.000 0.759 133 K HN -0.098 nan 8.250 nan 0.000 0.454 134 E N -1.266 118.938 120.200 0.007 0.000 2.539 134 E HA 0.141 4.492 4.350 0.003 0.000 0.215 134 E C 0.325 176.929 176.600 0.006 0.000 0.965 134 E CA 0.596 57.000 56.400 0.007 0.000 1.019 134 E CB 1.559 31.264 29.700 0.007 0.000 1.059 134 E HN 0.434 nan 8.360 nan 0.000 0.496 135 G N 2.152 110.956 108.800 0.006 0.000 2.160 135 G HA2 -0.269 3.693 3.960 0.003 0.000 0.244 135 G HA3 -0.269 3.693 3.960 0.003 0.000 0.244 135 G C 0.143 175.046 174.900 0.006 0.000 1.022 135 G CA 0.279 45.382 45.100 0.005 0.000 0.741 135 G HN 0.209 nan 8.290 nan 0.000 0.508 136 I N 0.903 121.476 120.570 0.006 0.000 2.377 136 I HA 0.389 4.561 4.170 0.003 0.000 0.293 136 I C -2.161 173.960 176.117 0.006 0.000 0.987 136 I CA -2.809 58.495 61.300 0.006 0.000 1.185 136 I CB 2.166 40.170 38.000 0.007 0.000 1.341 136 I HN -0.158 nan 8.210 nan 0.000 0.455 137 P HA 0.188 nan 4.420 nan 0.000 0.276 137 P C -2.194 175.109 177.300 0.006 0.000 1.230 137 P CA -1.486 61.618 63.100 0.006 0.000 0.776 137 P CB 0.308 32.011 31.700 0.006 0.000 0.888 138 P HA -0.227 nan 4.420 nan 0.000 0.217 138 P C 0.928 178.233 177.300 0.008 0.000 1.148 138 P CA 1.565 64.669 63.100 0.007 0.000 0.828 138 P CB -0.216 31.488 31.700 0.006 0.000 0.783 139 D N -1.100 119.305 120.400 0.008 0.000 2.219 139 D HA -0.164 4.478 4.640 0.003 0.000 0.205 139 D C 1.510 177.816 176.300 0.009 0.000 0.970 139 D CA 0.893 54.898 54.000 0.009 0.000 0.851 139 D CB -0.625 40.179 40.800 0.008 0.000 0.943 139 D HN 0.239 nan 8.370 nan 0.000 0.488 140 Q N 0.204 120.009 119.800 0.008 0.000 2.424 140 Q HA 0.101 4.442 4.340 0.003 0.000 0.204 140 Q C 0.394 176.400 176.000 0.010 0.000 0.933 140 Q CA 0.324 56.133 55.803 0.009 0.000 0.929 140 Q CB 0.497 29.240 28.738 0.008 0.000 1.037 140 Q HN 0.533 nan 8.270 nan 0.000 0.511 141 Q N 0.753 120.559 119.800 0.010 0.000 2.230 141 Q HA 0.453 4.795 4.340 0.003 0.000 0.253 141 Q C -0.464 175.543 176.000 0.011 0.000 0.919 141 Q CA -0.267 55.543 55.803 0.011 0.000 0.908 141 Q CB 1.928 30.671 28.738 0.008 0.000 1.245 141 Q HN -0.025 nan 8.270 nan 0.000 0.437 142 R N 2.550 123.059 120.500 0.014 0.000 2.686 142 R HA 0.586 4.927 4.340 0.003 0.000 0.286 142 R C -1.720 174.589 176.300 0.016 0.000 0.969 142 R CA -0.512 55.596 56.100 0.013 0.000 0.898 142 R CB 1.091 31.400 30.300 0.015 0.000 1.183 142 R HN 0.597 nan 8.270 nan 0.000 0.456 143 L N 5.100 126.326 121.223 0.005 0.000 2.362 143 L HA 0.570 4.911 4.340 0.003 0.000 0.275 143 L C -0.832 176.045 176.870 0.011 0.000 0.998 143 L CA -0.869 53.976 54.840 0.007 0.000 0.820 143 L CB 2.081 44.126 42.059 -0.022 0.000 1.270 143 L HN 0.602 nan 8.230 nan 0.000 0.415 144 I N 2.999 123.611 120.570 0.070 0.000 2.498 144 I HA 0.407 4.579 4.170 0.003 0.000 0.290 144 I C -1.172 175.073 176.117 0.214 0.000 1.032 144 I CA -0.275 61.082 61.300 0.095 0.000 1.073 144 I CB 2.136 40.183 38.000 0.080 0.000 1.251 144 I HN 0.351 nan 8.210 nan 0.000 0.426 145 F N 6.016 125.953 119.950 -0.021 0.000 2.539 145 F HA 0.617 5.145 4.527 0.002 0.000 0.318 145 F C 0.725 176.534 175.800 0.015 0.000 1.135 145 F CA -0.532 57.474 58.000 0.010 0.000 0.915 145 F CB 1.666 40.631 39.000 -0.059 0.000 1.176 145 F HN 0.649 nan 8.300 nan 0.000 0.440 146 A N 3.903 126.347 122.820 -0.627 0.000 2.748 146 A HA 0.025 4.346 4.320 0.003 0.000 0.297 146 A C 1.593 179.025 177.584 -0.253 0.000 1.508 146 A CA 1.575 53.270 52.037 -0.571 0.000 0.799 146 A CB -2.204 16.271 19.000 -0.875 0.000 1.011 146 A HN 2.593 nan 8.150 nan 0.000 0.500 147 G N -2.179 106.531 108.800 -0.151 0.000 2.225 147 G HA2 -0.262 3.700 3.960 0.003 0.000 0.254 147 G HA3 -0.262 3.700 3.960 0.003 0.000 0.254 147 G C 0.034 174.912 174.900 -0.037 0.000 0.988 147 G CA 0.922 45.971 45.100 -0.084 0.000 0.625 147 G HN 1.418 nan 8.290 nan 0.000 0.527 148 K N 0.746 121.134 120.400 -0.020 0.000 2.183 148 K HA 0.530 4.852 4.320 0.003 0.000 0.274 148 K C 0.181 176.777 176.600 -0.006 0.000 1.009 148 K CA -0.635 55.664 56.287 0.020 0.000 0.888 148 K CB 1.704 34.256 32.500 0.087 0.000 1.078 148 K HN 0.255 nan 8.250 nan 0.000 0.459 149 Q N 3.526 123.330 119.800 0.007 0.000 2.244 149 Q HA 0.031 4.373 4.340 0.003 0.000 0.278 149 Q C -0.855 175.115 176.000 -0.050 0.000 1.093 149 Q CA -0.047 55.752 55.803 -0.007 0.000 0.916 149 Q CB 0.291 29.043 28.738 0.023 0.000 1.159 149 Q HN 0.487 nan 8.270 nan 0.000 0.384 150 L N 4.494 125.625 121.223 -0.152 0.000 2.315 150 L HA 0.237 4.579 4.340 0.003 0.000 0.283 150 L C 0.151 176.999 176.870 -0.037 0.000 1.089 150 L CA -0.270 54.367 54.840 -0.338 0.000 0.833 150 L CB 0.745 42.523 42.059 -0.468 0.000 1.170 150 L HN 0.640 nan 8.230 nan 0.000 0.442 151 E N 1.669 121.973 120.200 0.174 0.000 2.280 151 E HA 0.212 4.563 4.350 0.003 0.000 0.264 151 E C -0.724 175.970 176.600 0.157 0.000 1.064 151 E CA -0.515 55.984 56.400 0.165 0.000 0.900 151 E CB 0.964 30.772 29.700 0.180 0.000 1.123 151 E HN 0.378 nan 8.360 nan 0.000 0.418 152 D N -0.142 120.315 120.400 0.095 0.000 2.354 152 D HA 0.302 4.944 4.640 0.003 0.000 0.247 152 D C 0.427 176.767 176.300 0.065 0.000 1.138 152 D CA 0.542 54.584 54.000 0.071 0.000 0.958 152 D CB 0.997 41.823 40.800 0.044 0.000 1.144 152 D HN 0.627 nan 8.370 nan 0.000 0.458 153 G N 1.245 110.075 108.800 0.049 0.000 2.295 153 G HA2 -0.298 3.663 3.960 0.003 0.000 0.287 153 G HA3 -0.298 3.663 3.960 0.003 0.000 0.287 153 G C -0.073 174.849 174.900 0.037 0.000 1.055 153 G CA 0.130 45.251 45.100 0.034 0.000 0.922 153 G HN 0.454 nan 8.290 nan 0.000 0.503 154 R N -0.385 120.157 120.500 0.069 0.000 2.538 154 R HA 0.482 4.824 4.340 0.003 0.000 0.292 154 R C 0.094 176.445 176.300 0.084 0.000 1.008 154 R CA -0.642 55.498 56.100 0.066 0.000 0.896 154 R CB 1.561 31.937 30.300 0.128 0.000 1.187 154 R HN 0.171 nan 8.270 nan 0.000 0.440 155 T N 1.984 116.556 114.554 0.030 0.000 2.937 155 T HA 0.083 4.435 4.350 0.003 0.000 0.316 155 T C 1.237 175.985 174.700 0.081 0.000 1.079 155 T CA -0.143 61.975 62.100 0.030 0.000 1.131 155 T CB 0.367 69.233 68.868 -0.004 0.000 1.000 155 T HN 0.454 nan 8.240 nan 0.000 0.549 156 L N 2.933 124.194 121.223 0.065 0.000 2.629 156 L HA 0.306 4.648 4.340 0.003 0.000 0.230 156 L C 2.026 178.918 176.870 0.037 0.000 1.151 156 L CA 0.267 55.158 54.840 0.084 0.000 0.924 156 L CB -0.531 41.521 42.059 -0.012 0.000 1.137 156 L HN 0.566 nan 8.230 nan 0.000 0.457 157 S N -0.984 114.726 115.700 0.017 0.000 2.503 157 S HA -0.039 4.433 4.470 0.003 0.000 0.217 157 S C 1.401 176.001 174.600 0.000 0.000 0.999 157 S CA 0.396 58.598 58.200 0.003 0.000 0.914 157 S CB -0.260 62.934 63.200 -0.009 0.000 0.782 157 S HN 0.594 nan 8.310 nan 0.000 0.520 158 D N -0.133 120.249 120.400 -0.030 0.000 2.301 158 D HA 0.038 4.679 4.640 0.003 0.000 0.206 158 D C 0.035 176.236 176.300 -0.164 0.000 0.979 158 D CA 0.178 54.116 54.000 -0.105 0.000 0.874 158 D CB -0.713 39.995 40.800 -0.154 0.000 0.968 158 D HN 0.455 nan 8.370 nan 0.000 0.510 159 Y N 0.564 120.878 120.300 0.023 0.000 2.326 159 Y HA 0.284 4.836 4.550 0.002 0.000 0.333 159 Y C 0.528 176.450 175.900 0.037 0.000 1.240 159 Y CA -0.486 57.649 58.100 0.059 0.000 1.365 159 Y CB 0.334 38.830 38.460 0.059 0.000 1.289 159 Y HN -0.208 nan 8.280 nan 0.000 0.548 160 N N 2.235 121.090 118.700 0.258 0.000 3.324 160 N HA 0.272 5.014 4.740 0.003 0.000 0.302 160 N C -1.209 174.351 175.510 0.082 0.000 1.360 160 N CA -0.020 53.120 53.050 0.151 0.000 1.190 160 N CB -0.270 38.309 38.487 0.152 0.000 1.462 160 N HN 0.418 nan 8.380 nan 0.000 0.532 161 I N 0.882 121.409 120.570 -0.072 0.000 2.365 161 I HA 0.186 4.357 4.170 0.003 0.000 0.291 161 I C 0.373 176.393 176.117 -0.162 0.000 1.004 161 I CA -0.261 60.857 61.300 -0.302 0.000 1.311 161 I CB 0.917 38.653 38.000 -0.441 0.000 1.401 161 I HN 0.182 nan 8.210 nan 0.000 0.491 162 Q N 4.347 124.057 119.800 -0.149 0.000 2.587 162 Q HA 0.371 4.712 4.340 0.003 0.000 0.293 162 Q C -0.678 175.249 176.000 -0.121 0.000 1.083 162 Q CA -1.223 54.526 55.803 -0.090 0.000 0.792 162 Q CB 2.128 30.850 28.738 -0.027 0.000 1.484 162 Q HN 0.384 nan 8.270 nan 0.000 0.446 163 K N 1.336 121.673 120.400 -0.105 0.000 2.548 163 K HA -0.223 4.099 4.320 0.003 0.000 0.277 163 K C -0.477 176.031 176.600 -0.154 0.000 1.001 163 K CA 1.287 57.493 56.287 -0.135 0.000 1.102 163 K CB 0.077 32.521 32.500 -0.093 0.000 0.848 163 K HN 0.712 nan 8.250 nan 0.000 0.487 164 E N 0.478 120.501 120.200 -0.296 0.000 3.673 164 E HA -0.220 4.131 4.350 0.003 0.000 0.309 164 E C -0.541 175.952 176.600 -0.179 0.000 0.819 164 E CA 0.702 56.871 56.400 -0.386 0.000 1.111 164 E CB -1.031 28.624 29.700 -0.075 0.000 1.561 164 E HN 0.617 nan 8.360 nan 0.000 0.450 165 S N 0.117 115.726 115.700 -0.152 0.000 2.569 165 S HA 0.179 4.650 4.470 0.003 0.000 0.274 165 S C 0.257 174.863 174.600 0.010 0.000 1.353 165 S CA 0.491 58.676 58.200 -0.025 0.000 1.023 165 S CB 1.372 64.439 63.200 -0.222 0.000 0.876 165 S HN 0.256 nan 8.310 nan 0.000 0.540 166 T N 2.331 117.004 114.554 0.199 0.000 2.848 166 T HA 0.612 4.963 4.350 0.003 0.000 0.285 166 T C -1.069 173.726 174.700 0.158 0.000 0.995 166 T CA -0.672 61.538 62.100 0.184 0.000 0.970 166 T CB 0.176 69.178 68.868 0.223 0.000 0.976 166 T HN 0.403 nan 8.240 nan 0.000 0.441 167 L N 3.947 125.159 121.223 -0.019 0.000 2.333 167 L HA 0.573 4.915 4.340 0.003 0.000 0.269 167 L C -0.648 176.077 176.870 -0.242 0.000 1.010 167 L CA -1.208 53.630 54.840 -0.003 0.000 0.818 167 L CB 1.776 43.828 42.059 -0.012 0.000 1.306 167 L HN 0.732 nan 8.230 nan 0.000 0.430 168 H N 1.952 121.074 119.070 0.087 0.000 2.640 168 H HA 0.341 4.899 4.556 0.002 0.000 0.297 168 H C -0.522 174.824 175.328 0.030 0.000 1.073 168 H CA -0.543 55.535 56.048 0.051 0.000 1.305 168 H CB 1.072 30.857 29.762 0.039 0.000 1.404 168 H HN 0.209 nan 8.280 nan 0.000 0.459 169 L N 4.769 126.050 121.223 0.098 0.000 2.319 169 L HA 0.284 4.625 4.340 0.003 0.000 0.280 169 L C -0.728 176.184 176.870 0.069 0.000 1.099 169 L CA -0.119 54.758 54.840 0.062 0.000 0.828 169 L CB 0.502 42.580 42.059 0.033 0.000 1.150 169 L HN 0.442 nan 8.230 nan 0.000 0.442 170 V N 6.347 126.292 119.914 0.051 0.000 2.628 170 V HA 0.511 4.633 4.120 0.003 0.000 0.306 170 V C -0.146 175.964 176.094 0.026 0.000 1.045 170 V CA -0.718 61.605 62.300 0.038 0.000 0.905 170 V CB 1.938 33.780 31.823 0.032 0.000 0.997 170 V HN 0.559 nan 8.190 nan 0.000 0.436 171 L N 4.292 125.528 121.223 0.021 0.000 2.346 171 L HA 0.659 5.001 4.340 0.003 0.000 0.276 171 L C 0.208 177.086 176.870 0.013 0.000 1.006 171 L CA -0.765 54.084 54.840 0.016 0.000 0.817 171 L CB 1.935 44.003 42.059 0.015 0.000 1.272 171 L HN 0.752 nan 8.230 nan 0.000 0.421 172 R N 1.697 122.204 120.500 0.011 0.000 2.582 172 R HA 0.210 4.551 4.340 0.003 0.000 0.271 172 R C 0.582 176.887 176.300 0.008 0.000 1.078 172 R CA -0.534 55.572 56.100 0.010 0.000 1.127 172 R CB 0.673 30.979 30.300 0.009 0.000 1.038 172 R HN 0.483 nan 8.270 nan 0.000 0.500 173 L N 2.053 123.280 121.223 0.007 0.000 1.994 173 L HA -0.211 4.130 4.340 0.003 0.000 0.208 173 L C 2.312 179.185 176.870 0.006 0.000 1.071 173 L CA 2.405 57.249 54.840 0.006 0.000 0.745 173 L CB -0.817 41.245 42.059 0.006 0.000 0.892 173 L HN 1.089 nan 8.230 nan 0.000 0.431 174 R N -1.194 119.310 120.500 0.006 0.000 1.408 174 R HA -0.217 4.124 4.340 0.003 0.000 0.053 174 R C 0.581 176.884 176.300 0.005 0.000 0.951 174 R CA 1.747 57.850 56.100 0.005 0.000 1.922 174 R CB -2.095 28.208 30.300 0.005 0.000 0.338 174 R HN 0.511 nan 8.270 nan 0.000 0.706 175 G N 0.000 108.803 108.800 0.004 0.000 5.446 175 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 175 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 175 G CA 0.000 45.102 45.100 0.004 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925