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 1mog_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGAVEE DATA SEQUENCE RTYQTEVQVA FELDGSQ 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.795 176.094 -0.499 0.000 1.182 2 V CA 0.000 62.090 62.300 -0.351 0.000 1.235 2 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 3 F N 2.521 122.413 119.950 -0.097 0.000 2.470 3 F HA 0.779 5.305 4.527 -0.001 0.000 0.329 3 F C 0.213 175.796 175.800 -0.362 0.000 1.072 3 F CA -0.536 57.326 58.000 -0.229 0.000 0.989 3 F CB 1.930 40.844 39.000 -0.144 0.000 1.193 3 F HN 0.412 nan 8.300 nan 0.000 0.481 4 K N 1.900 121.992 120.400 -0.514 0.000 2.385 4 K HA 0.565 4.884 4.320 -0.002 0.000 0.248 4 K C -1.536 174.641 176.600 -0.705 0.000 0.955 4 K CA -0.835 55.075 56.287 -0.627 0.000 0.816 4 K CB 1.836 33.826 32.500 -0.850 0.000 1.250 4 K HN 0.632 nan 8.250 nan 0.000 0.434 5 K N 1.798 122.010 120.400 -0.313 0.000 2.316 5 K HA 0.407 4.726 4.320 -0.002 0.000 0.251 5 K C -1.128 175.495 176.600 0.039 0.000 0.934 5 K CA -1.014 55.187 56.287 -0.143 0.000 0.802 5 K CB 2.160 34.595 32.500 -0.108 0.000 1.171 5 K HN 0.436 nan 8.250 nan 0.000 0.426 6 V N 0.289 120.287 119.914 0.141 0.000 2.628 6 V HA 0.549 4.668 4.120 -0.002 0.000 0.306 6 V C -0.926 175.201 176.094 0.055 0.000 1.045 6 V CA -1.140 61.233 62.300 0.121 0.000 0.905 6 V CB 1.492 33.406 31.823 0.151 0.000 0.997 6 V HN 0.587 nan 8.190 nan 0.000 0.436 7 L N 5.568 126.815 121.223 0.039 0.000 2.264 7 L HA 0.660 4.999 4.340 -0.002 0.000 0.287 7 L C -0.724 176.160 176.870 0.023 0.000 1.039 7 L CA 0.048 54.904 54.840 0.026 0.000 0.829 7 L CB 0.241 42.314 42.059 0.023 0.000 1.211 7 L HN 0.731 nan 8.230 nan 0.000 0.427 8 L N 4.008 125.244 121.223 0.022 0.000 2.362 8 L HA 0.598 4.937 4.340 -0.002 0.000 0.271 8 L C -0.162 176.723 176.870 0.025 0.000 1.002 8 L CA -0.618 54.233 54.840 0.019 0.000 0.818 8 L CB 2.229 44.297 42.059 0.014 0.000 1.298 8 L HN 0.406 nan 8.230 nan 0.000 0.420 9 T N 1.420 115.990 114.554 0.026 0.000 2.788 9 T HA 0.458 4.807 4.350 -0.002 0.000 0.296 9 T C 0.301 175.025 174.700 0.039 0.000 1.009 9 T CA -0.499 61.623 62.100 0.036 0.000 0.949 9 T CB 1.420 70.308 68.868 0.035 0.000 0.946 9 T HN 0.737 nan 8.240 nan 0.000 0.453 10 G N 2.084 110.915 108.800 0.052 0.000 2.476 10 G HA2 0.621 4.580 3.960 -0.002 0.000 0.286 10 G HA3 0.621 4.580 3.960 -0.002 0.000 0.286 10 G C -0.119 174.823 174.900 0.070 0.000 1.177 10 G CA -0.546 44.586 45.100 0.054 0.000 0.870 10 G HN 0.744 nan 8.290 nan 0.000 0.528 11 T N -2.623 111.966 114.554 0.059 0.000 2.906 11 T HA 0.732 5.081 4.350 -0.002 0.000 0.295 11 T C -0.577 174.161 174.700 0.064 0.000 1.061 11 T CA -0.750 61.387 62.100 0.062 0.000 1.000 11 T CB 2.031 70.917 68.868 0.029 0.000 1.103 11 T HN 1.108 nan 8.240 nan 0.000 0.486 12 S N -0.053 115.694 115.700 0.079 0.000 2.535 12 S HA 0.339 4.808 4.470 -0.002 0.000 0.272 12 S C -0.311 174.357 174.600 0.115 0.000 1.149 12 S CA -0.669 57.585 58.200 0.089 0.000 0.888 12 S CB 1.758 65.022 63.200 0.106 0.000 1.110 12 S HN 0.808 nan 8.310 nan 0.000 0.463 13 E N 1.560 121.809 120.200 0.082 0.000 2.476 13 E HA 0.094 4.443 4.350 -0.002 0.000 0.191 13 E C 0.475 177.207 176.600 0.220 0.000 1.064 13 E CA 0.099 56.551 56.400 0.087 0.000 0.866 13 E CB 0.325 30.039 29.700 0.023 0.000 0.952 13 E HN 0.472 nan 8.360 nan 0.000 0.492 14 E N -0.036 120.280 120.200 0.194 0.000 2.279 14 E HA 0.079 4.428 4.350 -0.002 0.000 0.199 14 E C 0.801 177.265 176.600 -0.227 0.000 0.893 14 E CA 0.619 57.046 56.400 0.045 0.000 0.978 14 E CB 0.683 30.381 29.700 -0.004 0.000 0.964 14 E HN 0.127 nan 8.360 nan 0.000 0.486 15 S N -1.434 114.132 115.700 -0.223 0.000 2.611 15 S HA 0.378 4.846 4.470 -0.002 0.000 0.268 15 S C 0.238 174.673 174.600 -0.274 0.000 1.156 15 S CA -0.722 57.168 58.200 -0.516 0.000 0.817 15 S CB -0.138 62.903 63.200 -0.265 0.000 1.122 15 S HN -0.012 nan 8.310 nan 0.000 0.466 16 F N 0.923 120.789 119.950 -0.140 0.000 2.186 16 F HA -0.043 4.488 4.527 0.007 0.000 0.299 16 F C 2.896 178.696 175.800 0.001 0.000 1.090 16 F CA 1.485 59.480 58.000 -0.008 0.000 1.307 16 F CB -0.454 38.538 39.000 -0.013 0.000 1.019 16 F HN 0.638 nan 8.300 nan 0.000 0.489 17 T N -0.118 114.524 114.554 0.147 0.000 2.746 17 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 17 T C 2.225 176.967 174.700 0.071 0.000 1.039 17 T CA 1.269 63.424 62.100 0.093 0.000 1.142 17 T CB -0.501 68.396 68.868 0.048 0.000 0.866 17 T HN 0.318 nan 8.240 nan 0.000 0.444 18 A N 1.156 124.003 122.820 0.045 0.000 1.969 18 A HA 0.258 4.576 4.320 -0.002 0.000 0.218 18 A C 2.564 180.187 177.584 0.066 0.000 1.169 18 A CA 1.596 53.657 52.037 0.041 0.000 0.635 18 A CB -0.843 18.170 19.000 0.021 0.000 0.810 18 A HN 0.496 nan 8.150 nan 0.000 0.445 19 A N -0.134 122.748 122.820 0.103 0.000 1.929 19 A HA 0.245 4.564 4.320 -0.002 0.000 0.216 19 A C 2.449 180.094 177.584 0.102 0.000 1.176 19 A CA 1.708 53.817 52.037 0.121 0.000 0.628 19 A CB -0.847 18.270 19.000 0.196 0.000 0.816 19 A HN 0.951 nan 8.150 nan 0.000 0.444 20 A N 0.031 122.916 122.820 0.107 0.000 1.902 20 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 20 A C 1.784 179.403 177.584 0.058 0.000 1.181 20 A CA 1.845 53.930 52.037 0.080 0.000 0.623 20 A CB -0.527 18.520 19.000 0.079 0.000 0.818 20 A HN 0.431 nan 8.150 nan 0.000 0.443 21 D N -0.373 120.060 120.400 0.054 0.000 2.144 21 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 21 D C 1.577 177.896 176.300 0.033 0.000 0.984 21 D CA 1.545 55.569 54.000 0.039 0.000 0.834 21 D CB -0.373 40.447 40.800 0.034 0.000 0.955 21 D HN 0.546 nan 8.370 nan 0.000 0.465 22 D N 0.282 120.705 120.400 0.038 0.000 2.123 22 D HA -0.119 4.520 4.640 -0.002 0.000 0.196 22 D C 1.929 178.243 176.300 0.022 0.000 0.992 22 D CA 1.650 55.668 54.000 0.029 0.000 0.833 22 D CB -0.007 40.815 40.800 0.037 0.000 0.954 22 D HN 0.094 nan 8.370 nan 0.000 0.455 23 A N -0.035 122.802 122.820 0.029 0.000 1.898 23 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 23 A C 2.427 180.016 177.584 0.009 0.000 1.181 23 A CA 1.152 53.201 52.037 0.020 0.000 0.620 23 A CB -0.750 18.267 19.000 0.029 0.000 0.819 23 A HN 0.371 nan 8.150 nan 0.000 0.442 24 I N -0.076 120.503 120.570 0.015 0.000 2.226 24 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 24 I C 1.857 177.973 176.117 -0.003 0.000 1.100 24 I CA 1.367 62.672 61.300 0.008 0.000 1.374 24 I CB -0.477 37.536 38.000 0.021 0.000 1.057 24 I HN 0.228 nan 8.210 nan 0.000 0.413 25 D N 0.599 121.001 120.400 0.002 0.000 2.116 25 D HA -0.235 4.404 4.640 -0.002 0.000 0.193 25 D C 2.210 178.500 176.300 -0.016 0.000 0.998 25 D CA 1.257 55.255 54.000 -0.004 0.000 0.836 25 D CB -0.264 40.538 40.800 0.002 0.000 0.951 25 D HN 0.113 nan 8.370 nan 0.000 0.449 26 R N 0.997 121.487 120.500 -0.017 0.000 2.075 26 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 26 R C 1.979 178.248 176.300 -0.051 0.000 1.126 26 R CA 1.671 57.754 56.100 -0.028 0.000 0.963 26 R CB -0.797 29.491 30.300 -0.020 0.000 0.858 26 R HN 0.091 nan 8.270 nan 0.000 0.435 27 A N 0.697 123.483 122.820 -0.056 0.000 1.908 27 A HA -0.179 4.139 4.320 -0.002 0.000 0.218 27 A C 1.969 179.484 177.584 -0.114 0.000 1.181 27 A CA 1.811 53.788 52.037 -0.100 0.000 0.627 27 A CB -0.549 18.402 19.000 -0.081 0.000 0.818 27 A HN 0.546 nan 8.150 nan 0.000 0.445 28 E N -0.355 119.804 120.200 -0.069 0.000 2.268 28 E HA -0.149 4.199 4.350 -0.002 0.000 0.195 28 E C 1.013 177.577 176.600 -0.059 0.000 0.995 28 E CA 0.843 57.208 56.400 -0.059 0.000 0.836 28 E CB -0.141 29.542 29.700 -0.027 0.000 0.763 28 E HN 0.526 nan 8.360 nan 0.000 0.491 29 D N -0.179 120.188 120.400 -0.056 0.000 2.269 29 D HA -0.083 4.555 4.640 -0.002 0.000 0.208 29 D C 1.830 178.092 176.300 -0.064 0.000 0.963 29 D CA 1.477 55.448 54.000 -0.049 0.000 0.864 29 D CB 0.140 40.917 40.800 -0.039 0.000 0.936 29 D HN 0.285 nan 8.370 nan 0.000 0.505 30 T N -3.108 111.389 114.554 -0.095 0.000 3.004 30 T HA 0.330 4.679 4.350 -0.002 0.000 0.266 30 T C 0.631 175.230 174.700 -0.169 0.000 0.986 30 T CA -0.284 61.748 62.100 -0.114 0.000 0.902 30 T CB 0.519 69.320 68.868 -0.111 0.000 1.118 30 T HN -0.101 nan 8.240 nan 0.000 0.522 31 L N 1.021 122.118 121.223 -0.211 0.000 2.401 31 L HA 0.667 5.006 4.340 -0.002 0.000 0.266 31 L C -1.248 175.511 176.870 -0.185 0.000 0.991 31 L CA -1.099 53.556 54.840 -0.307 0.000 0.818 31 L CB 2.313 43.983 42.059 -0.650 0.000 1.321 31 L HN -0.041 nan 8.230 nan 0.000 0.413 32 D N 0.988 121.313 120.400 -0.125 0.000 2.294 32 D HA 0.305 4.944 4.640 -0.002 0.000 0.250 32 D C -0.187 176.131 176.300 0.031 0.000 1.058 32 D CA 0.166 54.147 54.000 -0.031 0.000 0.950 32 D CB 0.611 41.412 40.800 0.002 0.000 1.158 32 D HN 0.504 nan 8.370 nan 0.000 0.453 33 N N 0.307 119.044 118.700 0.061 0.000 2.740 33 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 33 N C -0.985 174.621 175.510 0.159 0.000 1.062 33 N CA 0.166 53.286 53.050 0.116 0.000 0.704 33 N CB -1.554 37.019 38.487 0.145 0.000 0.968 33 N HN 0.087 nan 8.380 nan 0.000 0.547 34 V N 1.021 120.995 119.914 0.099 0.000 2.521 34 V HA 0.096 4.215 4.120 -0.002 0.000 0.286 34 V C 1.791 177.944 176.094 0.098 0.000 1.034 34 V CA 0.258 62.614 62.300 0.093 0.000 1.045 34 V CB 1.492 33.330 31.823 0.024 0.000 0.974 34 V HN 0.302 nan 8.190 nan 0.000 0.480 35 V N 1.761 121.724 119.914 0.082 0.000 3.359 35 V HA 0.467 4.586 4.120 -0.002 0.000 0.245 35 V C 0.103 176.370 176.094 0.288 0.000 1.247 35 V CA 0.202 62.612 62.300 0.184 0.000 1.145 35 V CB -0.082 31.925 31.823 0.307 0.000 0.906 35 V HN 0.896 nan 8.190 nan 0.000 0.464 36 W N -1.136 120.163 121.300 -0.001 0.000 2.982 36 W HA 0.849 5.505 4.660 -0.008 0.000 0.344 36 W C -1.315 175.201 176.519 -0.006 0.000 1.215 36 W CA -0.907 56.424 57.345 -0.024 0.000 1.182 36 W CB 0.689 30.103 29.460 -0.076 0.000 1.437 36 W HN 0.136 nan 8.180 nan 0.000 0.570 37 A N 1.198 124.176 122.820 0.265 0.000 2.449 37 A HA 0.746 5.064 4.320 -0.002 0.000 0.302 37 A C -1.463 176.270 177.584 0.249 0.000 1.048 37 A CA -0.885 51.231 52.037 0.131 0.000 0.708 37 A CB 1.773 20.817 19.000 0.073 0.000 1.274 37 A HN 0.621 nan 8.150 nan 0.000 0.410 38 E N 1.114 121.428 120.200 0.190 0.000 2.176 38 E HA 0.463 4.812 4.350 -0.002 0.000 0.267 38 E C -0.955 175.694 176.600 0.081 0.000 0.893 38 E CA -0.830 55.664 56.400 0.156 0.000 0.761 38 E CB 2.314 32.121 29.700 0.179 0.000 1.133 38 E HN 0.399 nan 8.360 nan 0.000 0.409 39 V N 3.540 123.486 119.914 0.054 0.000 2.555 39 V HA -0.006 4.113 4.120 -0.002 0.000 0.286 39 V C 1.077 177.178 176.094 0.012 0.000 1.044 39 V CA 0.147 62.462 62.300 0.025 0.000 1.026 39 V CB 1.039 32.864 31.823 0.002 0.000 0.981 39 V HN 0.698 nan 8.190 nan 0.000 0.480 40 V N -0.273 119.645 119.914 0.008 0.000 3.604 40 V HA 0.537 4.656 4.120 -0.002 0.000 0.277 40 V C 0.171 176.256 176.094 -0.014 0.000 1.399 40 V CA 0.293 62.594 62.300 0.002 0.000 1.034 40 V CB 0.689 32.520 31.823 0.013 0.000 0.824 40 V HN 0.768 nan 8.190 nan 0.000 0.439 41 D N -0.765 119.621 120.400 -0.023 0.000 2.683 41 D HA 0.485 5.124 4.640 -0.002 0.000 0.246 41 D C -1.535 174.728 176.300 -0.062 0.000 1.238 41 D CA -0.201 53.776 54.000 -0.039 0.000 0.759 41 D CB 2.371 43.163 40.800 -0.013 0.000 1.349 41 D HN 0.358 nan 8.370 nan 0.000 0.426 42 Q N 0.034 119.769 119.800 -0.109 0.000 2.379 42 Q HA 0.779 5.118 4.340 -0.002 0.000 0.278 42 Q C -0.648 175.324 176.000 -0.047 0.000 1.068 42 Q CA -1.095 54.606 55.803 -0.169 0.000 0.816 42 Q CB 2.884 31.242 28.738 -0.634 0.000 1.387 42 Q HN 0.517 nan 8.270 nan 0.000 0.413 43 G N -0.172 108.727 108.800 0.164 0.000 2.600 43 G HA2 0.633 4.592 3.960 -0.002 0.000 0.293 43 G HA3 0.633 4.592 3.960 -0.002 0.000 0.293 43 G C -1.784 173.311 174.900 0.325 0.000 1.408 43 G CA -0.451 44.771 45.100 0.203 0.000 0.782 43 G HN 0.344 nan 8.290 nan 0.000 0.482 44 V N 0.313 120.333 119.914 0.177 0.000 2.623 44 V HA 0.528 4.647 4.120 -0.002 0.000 0.304 44 V C -0.724 175.355 176.094 -0.024 0.000 1.054 44 V CA -0.725 61.600 62.300 0.043 0.000 0.882 44 V CB 1.615 33.459 31.823 0.036 0.000 1.002 44 V HN 0.890 nan 8.190 nan 0.000 0.424 45 E N 3.503 123.654 120.200 -0.081 0.000 2.259 45 E HA 0.581 4.930 4.350 -0.002 0.000 0.281 45 E C -0.250 176.292 176.600 -0.096 0.000 1.027 45 E CA 0.144 56.505 56.400 -0.066 0.000 0.838 45 E CB 1.253 30.916 29.700 -0.061 0.000 1.066 45 E HN 0.571 nan 8.360 nan 0.000 0.401 46 I N 2.242 122.775 120.570 -0.062 0.000 3.664 46 I HA 0.329 4.498 4.170 -0.002 0.000 0.251 46 I C 1.048 177.139 176.117 -0.044 0.000 1.134 46 I CA -0.157 61.106 61.300 -0.061 0.000 1.520 46 I CB 0.071 38.048 38.000 -0.039 0.000 1.638 46 I HN 0.575 nan 8.210 nan 0.000 0.431 47 G N 0.323 109.106 108.800 -0.029 0.000 2.333 47 G HA2 0.467 4.426 3.960 -0.002 0.000 0.290 47 G HA3 0.467 4.426 3.960 -0.002 0.000 0.290 47 G C 0.387 175.273 174.900 -0.022 0.000 1.150 47 G CA 0.702 45.789 45.100 -0.022 0.000 0.895 47 G HN 0.665 nan 8.290 nan 0.000 0.444 48 A N 1.085 123.892 122.820 -0.023 0.000 3.719 48 A HA -0.055 4.263 4.320 -0.002 0.000 0.194 48 A C 0.594 178.163 177.584 -0.025 0.000 0.910 48 A CA 0.639 52.663 52.037 -0.021 0.000 2.063 48 A CB -1.967 17.022 19.000 -0.019 0.000 0.586 48 A HN 2.239 nan 8.150 nan 0.000 0.634 49 V N -2.040 117.854 119.914 -0.034 0.000 3.046 49 V HA 0.780 4.898 4.120 -0.002 0.000 0.316 49 V C 0.916 176.988 176.094 -0.038 0.000 1.104 49 V CA 0.101 62.378 62.300 -0.039 0.000 1.006 49 V CB 1.585 33.374 31.823 -0.056 0.000 1.058 49 V HN 0.313 nan 8.190 nan 0.000 0.440 50 E N 0.221 120.400 120.200 -0.034 0.000 2.076 50 E HA 0.058 4.407 4.350 -0.002 0.000 0.190 50 E C 0.447 177.025 176.600 -0.036 0.000 0.979 50 E CA 0.965 57.347 56.400 -0.029 0.000 0.807 50 E CB 0.329 30.016 29.700 -0.022 0.000 0.761 50 E HN 0.782 nan 8.360 nan 0.000 0.454 51 E N 0.636 120.807 120.200 -0.048 0.000 2.227 51 E HA 0.267 4.616 4.350 -0.002 0.000 0.268 51 E C -0.758 175.775 176.600 -0.111 0.000 0.907 51 E CA -0.602 55.762 56.400 -0.060 0.000 0.786 51 E CB 1.453 31.126 29.700 -0.044 0.000 1.191 51 E HN -0.002 nan 8.360 nan 0.000 0.411 52 R N 0.714 121.124 120.500 -0.150 0.000 2.638 52 R HA 0.075 4.414 4.340 -0.002 0.000 0.268 52 R C -0.349 175.693 176.300 -0.430 0.000 1.006 52 R CA 0.734 56.664 56.100 -0.284 0.000 1.088 52 R CB 0.331 30.417 30.300 -0.355 0.000 0.950 52 R HN 0.295 nan 8.270 nan 0.000 0.419 53 T N 3.504 117.790 114.554 -0.448 0.000 2.815 53 T HA 0.270 4.619 4.350 -0.002 0.000 0.289 53 T C -0.922 173.493 174.700 -0.474 0.000 1.000 53 T CA -0.611 61.258 62.100 -0.386 0.000 0.958 53 T CB 0.371 69.138 68.868 -0.169 0.000 0.944 53 T HN 0.273 nan 8.240 nan 0.000 0.442 54 Y N 2.213 122.472 120.300 -0.068 0.000 2.309 54 Y HA 0.409 4.957 4.550 -0.004 0.000 0.327 54 Y C 1.137 177.080 175.900 0.072 0.000 1.172 54 Y CA -0.504 57.554 58.100 -0.070 0.000 1.280 54 Y CB 0.704 38.950 38.460 -0.357 0.000 1.234 54 Y HN 0.425 nan 8.280 nan 0.000 0.512 55 Q N 1.446 121.433 119.800 0.311 0.000 2.375 55 Q HA 0.558 4.896 4.340 -0.002 0.000 0.271 55 Q C -1.249 174.919 176.000 0.281 0.000 1.074 55 Q CA -0.921 55.017 55.803 0.225 0.000 0.808 55 Q CB 2.604 31.421 28.738 0.131 0.000 1.327 55 Q HN 0.604 nan 8.270 nan 0.000 0.441 56 T N 1.426 116.097 114.554 0.195 0.000 2.881 56 T HA 0.237 4.586 4.350 -0.002 0.000 0.291 56 T C -1.132 173.616 174.700 0.080 0.000 0.990 56 T CA -0.614 61.569 62.100 0.139 0.000 0.976 56 T CB 1.442 70.406 68.868 0.161 0.000 0.970 56 T HN 0.507 nan 8.240 nan 0.000 0.438 57 E N 2.940 123.168 120.200 0.048 0.000 2.174 57 E HA 0.570 4.919 4.350 -0.002 0.000 0.282 57 E C -0.661 175.957 176.600 0.030 0.000 0.992 57 E CA -0.756 55.665 56.400 0.035 0.000 0.803 57 E CB 0.759 30.474 29.700 0.025 0.000 1.090 57 E HN 0.507 nan 8.360 nan 0.000 0.396 58 V N 1.388 121.321 119.914 0.032 0.000 2.876 58 V HA 0.424 4.543 4.120 -0.002 0.000 0.312 58 V C -0.664 175.445 176.094 0.025 0.000 1.085 58 V CA -1.208 61.112 62.300 0.033 0.000 0.945 58 V CB 1.834 33.680 31.823 0.038 0.000 1.017 58 V HN 0.597 nan 8.190 nan 0.000 0.428 59 Q N 1.988 121.803 119.800 0.026 0.000 2.314 59 Q HA 0.511 4.850 4.340 -0.002 0.000 0.257 59 Q C -0.794 175.184 176.000 -0.037 0.000 0.975 59 Q CA -0.201 55.605 55.803 0.005 0.000 0.933 59 Q CB 1.903 30.652 28.738 0.018 0.000 1.195 59 Q HN 0.734 nan 8.270 nan 0.000 0.426 60 V N 2.222 122.111 119.914 -0.042 0.000 2.370 60 V HA 0.515 4.633 4.120 -0.002 0.000 0.283 60 V C 0.010 176.024 176.094 -0.133 0.000 1.023 60 V CA -0.748 61.502 62.300 -0.083 0.000 0.857 60 V CB 1.353 33.171 31.823 -0.009 0.000 0.985 60 V HN 0.784 nan 8.190 nan 0.000 0.443 61 A N 6.135 128.669 122.820 -0.477 0.000 2.301 61 A HA 0.944 5.263 4.320 -0.002 0.000 0.312 61 A C -0.697 176.695 177.584 -0.320 0.000 1.182 61 A CA -0.367 51.237 52.037 -0.721 0.000 0.826 61 A CB 0.490 18.288 19.000 -2.004 0.000 1.134 61 A HN 0.926 nan 8.150 nan 0.000 0.501 62 F N -0.289 119.508 119.950 -0.255 0.000 2.588 62 F HA 0.709 5.235 4.527 -0.002 0.000 0.310 62 F C -0.393 175.460 175.800 0.089 0.000 1.082 62 F CA -1.003 56.957 58.000 -0.067 0.000 0.929 62 F CB 1.477 40.442 39.000 -0.058 0.000 1.254 62 F HN 0.586 nan 8.300 nan 0.000 0.455 63 E N 3.151 123.514 120.200 0.273 0.000 2.259 63 E HA 0.440 4.789 4.350 -0.002 0.000 0.281 63 E C -0.923 175.706 176.600 0.048 0.000 1.027 63 E CA -0.509 55.955 56.400 0.105 0.000 0.838 63 E CB 0.948 30.727 29.700 0.132 0.000 1.066 63 E HN 0.720 nan 8.360 nan 0.000 0.401 64 L N 3.425 124.595 121.223 -0.088 0.000 2.488 64 L HA 0.355 4.694 4.340 -0.002 0.000 0.249 64 L C 0.308 177.154 176.870 -0.039 0.000 1.151 64 L CA -0.183 54.642 54.840 -0.025 0.000 0.806 64 L CB 0.433 42.446 42.059 -0.076 0.000 1.261 64 L HN 0.781 nan 8.230 nan 0.000 0.484 65 D N -1.823 118.570 120.400 -0.012 0.000 4.280 65 D HA -0.025 4.614 4.640 -0.002 0.000 0.110 65 D C -0.220 176.088 176.300 0.013 0.000 0.445 65 D CA 0.792 54.783 54.000 -0.015 0.000 0.625 65 D CB -0.923 39.864 40.800 -0.023 0.000 1.582 65 D HN 0.822 nan 8.370 nan 0.000 0.159 66 G N -1.363 107.459 108.800 0.037 0.000 2.933 66 G HA2 0.393 4.351 3.960 -0.002 0.000 0.203 66 G HA3 0.393 4.351 3.960 -0.002 0.000 0.203 66 G C 0.005 174.968 174.900 0.104 0.000 1.170 66 G CA 0.228 45.367 45.100 0.064 0.000 0.880 66 G HN 0.151 nan 8.290 nan 0.000 0.573 67 S N 1.495 117.273 115.700 0.130 0.000 3.080 67 S HA -0.058 4.411 4.470 -0.002 0.000 0.256 67 S C 1.148 175.911 174.600 0.272 0.000 1.021 67 S CA 0.513 58.790 58.200 0.128 0.000 1.127 67 S CB -0.890 62.289 63.200 -0.035 0.000 0.907 67 S HN 0.412 nan 8.310 nan 0.000 0.536 68 Q N 0.000 119.950 119.800 0.250 0.000 2.315 68 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 68 Q CA 0.000 55.954 55.803 0.252 0.000 1.022 68 Q CB 0.000 28.803 28.738 0.108 0.000 1.108 68 Q HN 0.000 nan 8.270 nan 0.000 0.481