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 2h27_1_A DATA FIRST_RESID 9 DATA SEQUENCE SHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXMLSEELR QIVFRTIESL PEDLRMAITL RELDGLSYEE DATA SEQUENCE IAAIMDCPVG TVRSRIFRAR EAIDNKVQPL IR 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.300 174.600 -0.500 0.000 1.055 9 S CA 0.000 58.031 58.200 -0.283 0.000 1.107 9 S CB 0.000 62.993 63.200 -0.344 0.000 0.593 123 L N 2.169 123.418 121.223 0.044 0.000 1.990 123 L HA -0.136 4.205 4.340 0.001 0.000 0.213 123 L C 2.115 178.991 176.870 0.011 0.000 1.072 123 L CA 3.174 58.026 54.840 0.021 0.000 0.755 123 L CB -0.561 41.502 42.059 0.006 0.000 0.889 123 L HN 0.937 nan 8.230 nan 0.000 0.432 124 S N -1.602 114.104 115.700 0.009 0.000 2.400 124 S HA -0.256 4.215 4.470 0.001 0.000 0.232 124 S C 1.947 176.544 174.600 -0.005 0.000 1.025 124 S CA 1.323 59.521 58.200 -0.003 0.000 0.993 124 S CB -0.757 62.443 63.200 -0.000 0.000 0.808 124 S HN 0.691 nan 8.310 nan 0.000 0.478 125 E N 1.388 121.595 120.200 0.013 0.000 2.158 125 E HA -0.129 4.222 4.350 0.001 0.000 0.191 125 E C 1.883 178.490 176.600 0.012 0.000 0.982 125 E CA 0.887 57.296 56.400 0.015 0.000 0.823 125 E CB -0.154 29.561 29.700 0.025 0.000 0.766 125 E HN 0.757 nan 8.360 nan 0.000 0.468 126 E N 0.478 120.688 120.200 0.016 0.000 2.110 126 E HA -0.143 4.207 4.350 0.001 0.000 0.193 126 E C 2.312 178.903 176.600 -0.016 0.000 0.988 126 E CA 0.811 57.218 56.400 0.012 0.000 0.804 126 E CB 0.017 29.728 29.700 0.018 0.000 0.745 126 E HN 0.299 nan 8.360 nan 0.000 0.458 127 L N 0.825 122.029 121.223 -0.032 0.000 2.056 127 L HA -0.168 4.173 4.340 0.001 0.000 0.207 127 L C 2.751 179.549 176.870 -0.120 0.000 1.078 127 L CA 1.377 56.179 54.840 -0.063 0.000 0.749 127 L CB -0.527 41.498 42.059 -0.058 0.000 0.901 127 L HN 0.149 nan 8.230 nan 0.000 0.433 128 R N -0.424 119.995 120.500 -0.134 0.000 2.075 128 R HA -0.157 4.184 4.340 0.001 0.000 0.232 128 R C 2.119 178.228 176.300 -0.319 0.000 1.126 128 R CA 0.933 56.864 56.100 -0.281 0.000 0.963 128 R CB -0.482 29.700 30.300 -0.196 0.000 0.858 128 R HN 0.243 nan 8.270 nan 0.000 0.435 129 Q N 0.992 120.751 119.800 -0.069 0.000 2.124 129 Q HA -0.042 4.299 4.340 0.001 0.000 0.202 129 Q C 2.225 178.234 176.000 0.015 0.000 0.977 129 Q CA 1.045 56.886 55.803 0.063 0.000 0.850 129 Q CB -0.236 28.550 28.738 0.080 0.000 0.901 129 Q HN 0.397 nan 8.270 nan 0.000 0.429 130 I N 0.155 120.701 120.570 -0.040 0.000 2.286 130 I HA -0.208 3.963 4.170 0.001 0.000 0.248 130 I C 2.196 178.275 176.117 -0.063 0.000 1.115 130 I CA 0.831 62.110 61.300 -0.036 0.000 1.392 130 I CB -0.666 37.309 38.000 -0.042 0.000 1.065 130 I HN -0.003 nan 8.210 nan 0.000 0.418 131 V N 0.661 120.476 119.914 -0.164 0.000 2.270 131 V HA -0.281 3.840 4.120 0.001 0.000 0.245 131 V C 2.347 178.382 176.094 -0.098 0.000 1.043 131 V CA 1.748 63.929 62.300 -0.199 0.000 1.014 131 V CB -0.760 30.846 31.823 -0.361 0.000 0.645 131 V HN 0.131 nan 8.190 nan 0.000 0.447 132 F N 0.322 120.267 119.950 -0.008 0.000 2.095 132 F HA -0.132 4.396 4.527 0.000 0.000 0.298 132 F C 2.582 178.377 175.800 -0.008 0.000 1.104 132 F CA 1.482 59.477 58.000 -0.008 0.000 1.232 132 F CB -0.915 38.081 39.000 -0.007 0.000 0.987 132 F HN 0.016 nan 8.300 nan 0.000 0.475 133 R N 0.263 120.874 120.500 0.184 0.000 2.096 133 R HA -0.092 4.248 4.340 0.001 0.000 0.235 133 R C 2.167 178.503 176.300 0.059 0.000 1.127 133 R CA 1.822 57.981 56.100 0.099 0.000 0.968 133 R CB -1.365 28.976 30.300 0.069 0.000 0.861 133 R HN 0.232 nan 8.270 nan 0.000 0.440 134 T N 0.397 114.975 114.554 0.041 0.000 2.812 134 T HA 0.024 4.374 4.350 0.001 0.000 0.264 134 T C 1.888 176.603 174.700 0.026 0.000 1.042 134 T CA 1.153 63.264 62.100 0.018 0.000 1.140 134 T CB -0.114 68.751 68.868 -0.006 0.000 0.870 134 T HN 0.114 nan 8.240 nan 0.000 0.445 135 I N 1.187 121.784 120.570 0.045 0.000 2.208 135 I HA -0.192 3.979 4.170 0.001 0.000 0.245 135 I C 2.762 178.905 176.117 0.043 0.000 1.097 135 I CA 1.421 62.750 61.300 0.048 0.000 1.363 135 I CB -0.325 37.726 38.000 0.085 0.000 1.051 135 I HN 0.341 nan 8.210 nan 0.000 0.413 136 E N 0.914 121.148 120.200 0.056 0.000 2.118 136 E HA -0.264 4.087 4.350 0.001 0.000 0.195 136 E C 1.977 178.591 176.600 0.022 0.000 0.992 136 E CA 1.770 58.192 56.400 0.037 0.000 0.804 136 E CB 0.012 29.737 29.700 0.041 0.000 0.741 136 E HN 0.518 nan 8.360 nan 0.000 0.458 137 S N -0.287 115.426 115.700 0.021 0.000 2.631 137 S HA 0.148 4.619 4.470 0.001 0.000 0.217 137 S C 0.803 175.408 174.600 0.009 0.000 0.958 137 S CA -0.457 57.751 58.200 0.013 0.000 0.920 137 S CB -0.207 63.000 63.200 0.012 0.000 0.776 137 S HN 0.114 nan 8.310 nan 0.000 0.517 138 L N 1.527 122.755 121.223 0.009 0.000 2.472 138 L HA 0.383 4.724 4.340 0.001 0.000 0.260 138 L C -2.235 174.637 176.870 0.004 0.000 1.209 138 L CA -2.284 52.559 54.840 0.005 0.000 0.817 138 L CB -0.083 41.978 42.059 0.003 0.000 1.106 138 L HN 0.016 nan 8.230 nan 0.000 0.479 139 P HA 0.027 nan 4.420 nan 0.000 0.271 139 P C 0.180 177.480 177.300 0.001 0.000 1.216 139 P CA -0.248 62.853 63.100 0.002 0.000 0.776 139 P CB 0.557 32.259 31.700 0.003 0.000 0.881 140 E N 1.839 122.040 120.200 0.000 0.000 2.108 140 E HA -0.249 4.102 4.350 0.001 0.000 0.203 140 E C 1.144 177.741 176.600 -0.004 0.000 1.022 140 E CA 1.767 58.166 56.400 -0.001 0.000 0.823 140 E CB -0.442 29.257 29.700 -0.002 0.000 0.744 140 E HN 0.521 nan 8.360 nan 0.000 0.456 141 D N 0.438 120.835 120.400 -0.004 0.000 2.084 141 D HA -0.110 4.531 4.640 0.001 0.000 0.194 141 D C 2.323 178.617 176.300 -0.011 0.000 0.990 141 D CA 0.647 54.643 54.000 -0.008 0.000 0.826 141 D CB -0.460 40.336 40.800 -0.007 0.000 0.971 141 D HN 0.168 nan 8.370 nan 0.000 0.453 142 L N 0.433 121.652 121.223 -0.007 0.000 2.042 142 L HA -0.165 4.176 4.340 0.001 0.000 0.210 142 L C 2.691 179.555 176.870 -0.009 0.000 1.076 142 L CA 1.088 55.923 54.840 -0.008 0.000 0.749 142 L CB -0.427 41.630 42.059 -0.003 0.000 0.893 142 L HN 0.020 nan 8.230 nan 0.000 0.432 143 R N 0.333 120.830 120.500 -0.004 0.000 2.073 143 R HA -0.245 4.095 4.340 0.001 0.000 0.234 143 R C 2.382 178.680 176.300 -0.002 0.000 1.134 143 R CA 2.061 58.162 56.100 0.001 0.000 0.952 143 R CB -0.245 30.059 30.300 0.005 0.000 0.850 143 R HN 0.190 nan 8.270 nan 0.000 0.433 144 M N 0.428 120.024 119.600 -0.007 0.000 2.086 144 M HA -0.062 4.419 4.480 0.001 0.000 0.261 144 M C 2.061 178.350 176.300 -0.019 0.000 1.067 144 M CA 2.169 57.464 55.300 -0.010 0.000 1.116 144 M CB -0.230 32.364 32.600 -0.011 0.000 1.348 144 M HN 0.224 nan 8.290 nan 0.000 0.407 145 A N -0.195 122.607 122.820 -0.030 0.000 1.902 145 A HA -0.134 4.187 4.320 0.001 0.000 0.217 145 A C 2.188 179.739 177.584 -0.054 0.000 1.181 145 A CA 1.967 53.971 52.037 -0.056 0.000 0.623 145 A CB -1.126 17.831 19.000 -0.071 0.000 0.818 145 A HN 0.632 nan 8.150 nan 0.000 0.443 146 I N -0.621 119.930 120.570 -0.032 0.000 2.353 146 I HA -0.123 4.048 4.170 0.001 0.000 0.248 146 I C 2.326 178.444 176.117 0.001 0.000 1.119 146 I CA 2.093 63.382 61.300 -0.017 0.000 1.417 146 I CB -0.321 37.674 38.000 -0.009 0.000 1.078 146 I HN 0.274 nan 8.210 nan 0.000 0.421 147 T N 0.954 115.512 114.554 0.005 0.000 2.777 147 T HA -0.113 4.238 4.350 0.001 0.000 0.266 147 T C 1.912 176.620 174.700 0.013 0.000 1.040 147 T CA 1.752 63.862 62.100 0.017 0.000 1.141 147 T CB -0.355 68.521 68.868 0.014 0.000 0.868 147 T HN 0.283 nan 8.240 nan 0.000 0.444 148 L N 0.475 121.699 121.223 0.001 0.000 2.141 148 L HA -0.037 4.304 4.340 0.001 0.000 0.209 148 L C 2.772 179.649 176.870 0.012 0.000 1.094 148 L CA 1.003 55.845 54.840 0.003 0.000 0.763 148 L CB -0.371 41.683 42.059 -0.008 0.000 0.908 148 L HN 0.105 nan 8.230 nan 0.000 0.437 149 R N 0.328 120.832 120.500 0.007 0.000 2.055 149 R HA -0.093 4.248 4.340 0.001 0.000 0.226 149 R C 2.161 178.489 176.300 0.047 0.000 1.135 149 R CA 1.388 57.507 56.100 0.032 0.000 0.959 149 R CB -0.206 30.105 30.300 0.019 0.000 0.854 149 R HN 0.193 nan 8.270 nan 0.000 0.431 150 E N 0.029 120.252 120.200 0.039 0.000 2.112 150 E HA -0.054 4.297 4.350 0.001 0.000 0.190 150 E C 2.032 178.659 176.600 0.046 0.000 0.979 150 E CA 1.038 57.464 56.400 0.044 0.000 0.814 150 E CB 0.004 29.729 29.700 0.041 0.000 0.762 150 E HN 0.324 nan 8.360 nan 0.000 0.460 151 L N 0.788 122.037 121.223 0.043 0.000 2.298 151 L HA 0.011 4.352 4.340 0.001 0.000 0.209 151 L C 1.637 178.525 176.870 0.031 0.000 1.084 151 L CA 0.760 55.626 54.840 0.042 0.000 0.816 151 L CB 0.167 42.251 42.059 0.042 0.000 0.967 151 L HN -0.118 nan 8.230 nan 0.000 0.460 152 D N -0.192 120.225 120.400 0.027 0.000 2.354 152 D HA 0.079 4.719 4.640 0.001 0.000 0.209 152 D C 1.507 177.824 176.300 0.029 0.000 1.015 152 D CA 0.995 55.009 54.000 0.023 0.000 0.867 152 D CB 0.483 41.294 40.800 0.018 0.000 0.933 152 D HN 0.282 nan 8.370 nan 0.000 0.520 153 G N 1.715 110.537 108.800 0.036 0.000 2.225 153 G HA2 -0.298 3.663 3.960 0.001 0.000 0.267 153 G HA3 -0.298 3.663 3.960 0.001 0.000 0.267 153 G C 0.332 175.262 174.900 0.050 0.000 1.024 153 G CA 0.160 45.286 45.100 0.043 0.000 0.784 153 G HN 0.290 nan 8.290 nan 0.000 0.507 154 L N 0.734 121.988 121.223 0.052 0.000 2.453 154 L HA 0.506 4.847 4.340 0.001 0.000 0.261 154 L C 1.484 178.415 176.870 0.102 0.000 1.179 154 L CA -0.081 54.794 54.840 0.059 0.000 0.813 154 L CB 0.931 43.016 42.059 0.042 0.000 1.110 154 L HN 0.430 nan 8.230 nan 0.000 0.466 155 S N -0.284 115.481 115.700 0.108 0.000 2.632 155 S HA 0.183 4.654 4.470 0.001 0.000 0.267 155 S C 0.871 175.622 174.600 0.251 0.000 1.276 155 S CA -0.564 57.738 58.200 0.170 0.000 0.998 155 S CB 0.611 63.871 63.200 0.100 0.000 0.953 155 S HN 0.412 nan 8.310 nan 0.000 0.547 156 Y N 0.582 120.891 120.300 0.015 0.000 2.165 156 Y HA -0.066 4.485 4.550 0.002 0.000 0.286 156 Y C 2.634 178.541 175.900 0.013 0.000 1.155 156 Y CA 1.694 59.803 58.100 0.016 0.000 1.164 156 Y CB -1.051 37.418 38.460 0.016 0.000 0.978 156 Y HN 0.734 nan 8.280 nan 0.000 0.513 157 E N 0.503 120.813 120.200 0.183 0.000 2.049 157 E HA -0.204 4.147 4.350 0.001 0.000 0.198 157 E C 2.059 178.698 176.600 0.065 0.000 1.007 157 E CA 1.836 58.295 56.400 0.097 0.000 0.809 157 E CB -0.202 29.541 29.700 0.070 0.000 0.749 157 E HN 0.555 nan 8.360 nan 0.000 0.450 158 E N -0.351 119.888 120.200 0.065 0.000 2.072 158 E HA -0.139 4.212 4.350 0.001 0.000 0.191 158 E C 2.285 178.901 176.600 0.028 0.000 0.985 158 E CA 1.062 57.487 56.400 0.042 0.000 0.801 158 E CB -0.176 29.550 29.700 0.043 0.000 0.750 158 E HN 0.327 nan 8.360 nan 0.000 0.452 159 I N 1.132 121.717 120.570 0.025 0.000 2.286 159 I HA -0.236 3.934 4.170 0.001 0.000 0.248 159 I C 2.519 178.628 176.117 -0.012 0.000 1.115 159 I CA 0.807 62.103 61.300 -0.008 0.000 1.392 159 I CB -0.311 37.657 38.000 -0.053 0.000 1.065 159 I HN 0.074 nan 8.210 nan 0.000 0.418 160 A N 0.727 123.548 122.820 0.001 0.000 1.969 160 A HA -0.066 4.255 4.320 0.001 0.000 0.218 160 A C 2.522 180.109 177.584 0.006 0.000 1.169 160 A CA 1.630 53.668 52.037 0.002 0.000 0.635 160 A CB -0.542 18.469 19.000 0.019 0.000 0.810 160 A HN 0.425 nan 8.150 nan 0.000 0.445 161 A N 0.163 122.990 122.820 0.012 0.000 1.854 161 A HA -0.005 4.316 4.320 0.001 0.000 0.214 161 A C 2.084 179.671 177.584 0.005 0.000 1.192 161 A CA 1.332 53.375 52.037 0.010 0.000 0.611 161 A CB -0.596 18.412 19.000 0.014 0.000 0.832 161 A HN 0.447 nan 8.150 nan 0.000 0.442 162 I N -0.663 119.909 120.570 0.004 0.000 2.208 162 I HA -0.297 3.873 4.170 0.001 0.000 0.245 162 I C 2.326 178.441 176.117 -0.003 0.000 1.097 162 I CA 1.667 62.968 61.300 0.001 0.000 1.363 162 I CB -0.258 37.742 38.000 -0.000 0.000 1.051 162 I HN 0.327 nan 8.210 nan 0.000 0.413 163 M N -0.414 119.182 119.600 -0.007 0.000 2.495 163 M HA 0.020 4.501 4.480 0.001 0.000 0.237 163 M C 0.024 176.321 176.300 -0.006 0.000 1.131 163 M CA 0.160 55.454 55.300 -0.009 0.000 1.032 163 M CB -0.041 32.549 32.600 -0.017 0.000 1.513 163 M HN 0.067 nan 8.290 nan 0.000 0.488 164 D N 1.885 122.284 120.400 -0.002 0.000 2.735 164 D HA -0.169 4.472 4.640 0.001 0.000 0.235 164 D C -0.899 175.400 176.300 -0.001 0.000 1.175 164 D CA 0.566 54.566 54.000 0.000 0.000 0.683 164 D CB -0.620 40.180 40.800 0.000 0.000 1.008 164 D HN 0.587 nan 8.370 nan 0.000 0.416 165 C N -1.550 117.750 119.300 -0.001 0.000 3.291 165 C HA 0.887 5.347 4.460 0.001 0.000 0.316 165 C C -2.649 172.342 174.990 0.003 0.000 1.391 165 C CA -1.751 57.266 59.018 -0.001 0.000 1.394 165 C CB 1.284 29.020 27.740 -0.007 0.000 1.744 165 C HN 0.197 nan 8.230 nan 0.000 0.461 166 P HA 0.156 nan 4.420 nan 0.000 0.271 166 P C 0.824 178.134 177.300 0.016 0.000 1.218 166 P CA -0.067 63.040 63.100 0.011 0.000 0.780 166 P CB 0.730 32.436 31.700 0.010 0.000 0.901 167 V N 2.859 122.792 119.914 0.032 0.000 2.594 167 V HA -0.116 4.005 4.120 0.001 0.000 0.253 167 V C 1.952 178.083 176.094 0.060 0.000 1.069 167 V CA 2.633 64.966 62.300 0.056 0.000 1.082 167 V CB -1.346 30.534 31.823 0.094 0.000 0.680 167 V HN 0.763 nan 8.190 nan 0.000 0.469 168 G N -0.877 107.950 108.800 0.044 0.000 2.448 168 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 168 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 168 G C 1.548 176.460 174.900 0.020 0.000 1.127 168 G CA 1.345 46.468 45.100 0.038 0.000 0.766 168 G HN 0.513 nan 8.290 nan 0.000 0.552 169 T N 0.447 115.005 114.554 0.007 0.000 2.985 169 T HA -0.001 4.350 4.350 0.001 0.000 0.266 169 T C 2.523 177.207 174.700 -0.026 0.000 1.076 169 T CA 0.738 62.835 62.100 -0.005 0.000 1.135 169 T CB 0.070 68.934 68.868 -0.006 0.000 0.890 169 T HN 0.081 nan 8.240 nan 0.000 0.480 170 V N 1.488 121.371 119.914 -0.053 0.000 2.358 170 V HA -0.125 3.996 4.120 0.001 0.000 0.246 170 V C 2.574 178.550 176.094 -0.196 0.000 1.047 170 V CA 1.496 63.707 62.300 -0.149 0.000 1.035 170 V CB -0.487 31.211 31.823 -0.208 0.000 0.658 170 V HN 0.355 nan 8.190 nan 0.000 0.452 171 R N 0.955 121.416 120.500 -0.065 0.000 2.080 171 R HA -0.168 4.172 4.340 0.001 0.000 0.236 171 R C 2.657 179.005 176.300 0.081 0.000 1.137 171 R CA 1.995 58.140 56.100 0.075 0.000 0.943 171 R CB -0.640 29.764 30.300 0.173 0.000 0.846 171 R HN 0.696 nan 8.270 nan 0.000 0.431 172 S N 0.563 116.293 115.700 0.050 0.000 2.368 172 S HA -0.111 4.360 4.470 0.001 0.000 0.224 172 S C 1.989 176.660 174.600 0.118 0.000 1.029 172 S CA 0.711 58.962 58.200 0.085 0.000 0.988 172 S CB -0.252 62.970 63.200 0.036 0.000 0.838 172 S HN 0.236 nan 8.310 nan 0.000 0.462 173 R N 0.823 121.348 120.500 0.041 0.000 2.091 173 R HA 0.071 4.412 4.340 0.001 0.000 0.238 173 R C 2.351 178.663 176.300 0.020 0.000 1.136 173 R CA 1.862 57.975 56.100 0.021 0.000 0.959 173 R CB -0.619 29.669 30.300 -0.020 0.000 0.856 173 R HN 0.465 nan 8.270 nan 0.000 0.437 174 I N -0.258 120.306 120.570 -0.009 0.000 2.252 174 I HA -0.275 3.895 4.170 0.001 0.000 0.245 174 I C 2.153 178.313 176.117 0.071 0.000 1.102 174 I CA 1.078 62.372 61.300 -0.010 0.000 1.385 174 I CB -0.239 37.707 38.000 -0.089 0.000 1.064 174 I HN 0.104 nan 8.210 nan 0.000 0.414 175 F N 1.927 121.876 119.950 -0.003 0.000 2.102 175 F HA -0.216 4.311 4.527 0.001 0.000 0.298 175 F C 2.640 178.444 175.800 0.007 0.000 1.105 175 F CA 1.703 59.714 58.000 0.018 0.000 1.239 175 F CB -0.220 38.797 39.000 0.028 0.000 0.991 175 F HN -0.170 nan 8.300 nan 0.000 0.474 176 R N -0.243 120.345 120.500 0.147 0.000 2.148 176 R HA -0.017 4.323 4.340 0.001 0.000 0.223 176 R C 2.337 178.612 176.300 -0.043 0.000 1.088 176 R CA 0.859 56.985 56.100 0.043 0.000 0.985 176 R CB -0.512 29.855 30.300 0.111 0.000 0.880 176 R HN 0.391 nan 8.270 nan 0.000 0.451 177 A N 0.835 123.634 122.820 -0.034 0.000 1.897 177 A HA -0.099 4.221 4.320 0.001 0.000 0.215 177 A C 1.987 179.524 177.584 -0.078 0.000 1.181 177 A CA 0.874 52.886 52.037 -0.041 0.000 0.620 177 A CB -0.192 18.794 19.000 -0.025 0.000 0.821 177 A HN 0.155 nan 8.150 nan 0.000 0.443 178 R N -0.527 119.903 120.500 -0.117 0.000 2.096 178 R HA -0.134 4.207 4.340 0.001 0.000 0.235 178 R C 2.237 178.416 176.300 -0.201 0.000 1.127 178 R CA 1.536 57.545 56.100 -0.152 0.000 0.968 178 R CB -0.239 29.956 30.300 -0.177 0.000 0.861 178 R HN 0.745 nan 8.270 nan 0.000 0.440 179 E N 0.276 120.304 120.200 -0.286 0.000 2.051 179 E HA -0.205 4.146 4.350 0.001 0.000 0.192 179 E C 1.940 178.460 176.600 -0.134 0.000 0.991 179 E CA 1.243 57.487 56.400 -0.259 0.000 0.799 179 E CB -0.045 29.485 29.700 -0.283 0.000 0.748 179 E HN 0.384 nan 8.360 nan 0.000 0.449 180 A N 0.824 123.586 122.820 -0.098 0.000 1.940 180 A HA -0.183 4.137 4.320 0.001 0.000 0.219 180 A C 2.120 179.670 177.584 -0.056 0.000 1.176 180 A CA 1.296 53.298 52.037 -0.059 0.000 0.631 180 A CB -0.585 18.392 19.000 -0.038 0.000 0.814 180 A HN 0.302 nan 8.150 nan 0.000 0.446 181 I N -0.320 120.210 120.570 -0.067 0.000 2.252 181 I HA -0.197 3.974 4.170 0.001 0.000 0.245 181 I C 1.739 177.816 176.117 -0.067 0.000 1.102 181 I CA 1.362 62.625 61.300 -0.062 0.000 1.385 181 I CB -0.460 37.501 38.000 -0.066 0.000 1.064 181 I HN 0.228 nan 8.210 nan 0.000 0.414 182 D N 0.905 121.256 120.400 -0.081 0.000 2.178 182 D HA -0.141 4.500 4.640 0.001 0.000 0.201 182 D C 1.742 178.007 176.300 -0.059 0.000 0.980 182 D CA 1.014 54.969 54.000 -0.075 0.000 0.842 182 D CB -0.441 40.303 40.800 -0.093 0.000 0.948 182 D HN 0.276 nan 8.370 nan 0.000 0.472 183 N N 0.437 119.103 118.700 -0.056 0.000 2.520 183 N HA -0.070 4.671 4.740 0.001 0.000 0.185 183 N C 1.409 176.899 175.510 -0.032 0.000 1.068 183 N CA 0.535 53.560 53.050 -0.040 0.000 0.911 183 N CB 0.196 38.661 38.487 -0.035 0.000 0.961 183 N HN 0.151 nan 8.380 nan 0.000 0.446 184 K N -0.233 120.145 120.400 -0.035 0.000 2.354 184 K HA 0.216 4.536 4.320 0.001 0.000 0.194 184 K C 1.524 178.105 176.600 -0.033 0.000 1.045 184 K CA 0.149 56.418 56.287 -0.029 0.000 1.026 184 K CB 0.605 33.089 32.500 -0.028 0.000 0.866 184 K HN -0.004 nan 8.250 nan 0.000 0.530 185 V N 0.704 120.594 119.914 -0.040 0.000 2.672 185 V HA -0.060 4.060 4.120 0.001 0.000 0.242 185 V C 2.413 178.486 176.094 -0.035 0.000 1.059 185 V CA 0.986 63.261 62.300 -0.042 0.000 1.081 185 V CB -0.040 31.750 31.823 -0.054 0.000 0.752 185 V HN 0.262 nan 8.190 nan 0.000 0.472 186 Q N 0.346 120.126 119.800 -0.034 0.000 2.135 186 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 186 Q C -0.627 175.361 176.000 -0.021 0.000 0.981 186 Q CA 1.943 57.730 55.803 -0.027 0.000 0.856 186 Q CB -0.730 27.992 28.738 -0.027 0.000 0.902 186 Q HN 0.477 nan 8.270 nan 0.000 0.425 187 P HA -0.072 nan 4.420 nan 0.000 0.244 187 P C 0.270 177.561 177.300 -0.015 0.000 1.211 187 P CA 0.893 63.984 63.100 -0.015 0.000 0.760 187 P CB 0.084 31.776 31.700 -0.014 0.000 0.961 188 L N -1.463 119.750 121.223 -0.018 0.000 2.537 188 L HA 0.228 4.569 4.340 0.001 0.000 0.224 188 L C 0.992 177.853 176.870 -0.016 0.000 1.065 188 L CA 0.133 54.964 54.840 -0.016 0.000 0.860 188 L CB 0.181 42.228 42.059 -0.020 0.000 1.086 188 L HN -0.151 nan 8.230 nan 0.000 0.482 189 I N -1.298 119.262 120.570 -0.017 0.000 2.396 189 I HA 0.353 4.524 4.170 0.001 0.000 0.292 189 I C 0.424 176.533 176.117 -0.013 0.000 0.999 189 I CA -0.901 60.390 61.300 -0.016 0.000 1.310 189 I CB 0.898 38.888 38.000 -0.018 0.000 1.404 189 I HN 0.123 nan 8.210 nan 0.000 0.496 190 R N 0.000 120.493 120.500 -0.011 0.000 2.786 190 R HA 0.000 4.341 4.340 0.001 0.000 0.208 190 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 190 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535