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 1sfc_1_H DATA FIRST_RESID 132 DATA SEQUENCE GFIRRVTNDA RENEMDENLE QVSGIIGNLR HMALDMGNEI DTQNRQIDRI DATA SEQUENCE MEKADSNKTR IDEANQRATK ML 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 132 G HA2 0.000 nan 3.960 nan 0.000 0.000 132 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 132 G C 0.000 174.842 174.900 -0.096 0.000 0.000 132 G CA 0.000 44.968 45.100 -0.220 0.000 0.000 133 F N 1.814 121.765 119.950 0.001 0.000 2.580 133 F HA 0.211 4.738 4.527 0.000 0.000 0.398 133 F C 1.082 176.882 175.800 0.001 0.000 1.023 133 F CA -0.417 57.583 58.000 0.001 0.000 1.188 133 F CB 0.400 39.401 39.000 0.001 0.000 1.005 133 F HN 0.346 nan 8.300 nan 0.000 0.546 134 I N 4.772 125.460 120.570 0.197 0.000 2.562 134 I HA 0.434 4.604 4.170 -0.000 0.000 0.301 134 I C -0.121 176.044 176.117 0.081 0.000 1.003 134 I CA -1.136 60.227 61.300 0.105 0.000 1.127 134 I CB 1.154 39.197 38.000 0.071 0.000 1.304 134 I HN 0.556 nan 8.210 nan 0.000 0.446 135 R N 6.073 126.604 120.500 0.052 0.000 2.539 135 R HA 0.456 4.795 4.340 -0.000 0.000 0.275 135 R C -0.899 175.413 176.300 0.020 0.000 1.077 135 R CA -0.603 55.514 56.100 0.029 0.000 1.097 135 R CB 0.444 30.757 30.300 0.021 0.000 1.018 135 R HN 0.579 nan 8.270 nan 0.000 0.483 136 R N 0.874 121.379 120.500 0.008 0.000 2.668 136 R HA 0.530 4.870 4.340 -0.000 0.000 0.279 136 R C -0.850 175.451 176.300 0.001 0.000 0.976 136 R CA -0.936 55.167 56.100 0.004 0.000 0.978 136 R CB 2.062 32.361 30.300 -0.002 0.000 1.133 136 R HN 0.388 nan 8.270 nan 0.000 0.484 137 V N 1.319 121.234 119.914 0.002 0.000 2.675 137 V HA 0.194 4.314 4.120 -0.000 0.000 0.266 137 V C -0.755 175.339 176.094 0.001 0.000 0.974 137 V CA -0.537 61.763 62.300 0.001 0.000 0.890 137 V CB 1.086 32.910 31.823 0.002 0.000 1.055 137 V HN 1.051 nan 8.190 nan 0.000 0.477 138 T N 0.191 114.744 114.554 -0.001 0.000 3.912 138 T HA -0.153 4.197 4.350 -0.000 0.000 0.379 138 T C 0.386 175.086 174.700 -0.001 0.000 0.760 138 T CA 0.664 62.764 62.100 -0.001 0.000 2.056 138 T CB -2.260 66.609 68.868 0.000 0.000 1.789 138 T HN 1.325 nan 8.240 nan 0.000 0.857 139 N N 0.663 119.361 118.700 -0.003 0.000 2.799 139 N HA 0.007 4.747 4.740 -0.000 0.000 0.205 139 N C 0.274 175.783 175.510 -0.001 0.000 1.640 139 N CA 0.151 53.199 53.050 -0.004 0.000 0.942 139 N CB -0.407 38.074 38.487 -0.010 0.000 1.262 139 N HN 0.954 nan 8.380 nan 0.000 0.485 140 D N -0.944 119.457 120.400 0.002 0.000 2.363 140 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 140 D C 1.328 177.632 176.300 0.006 0.000 1.236 140 D CA -0.173 53.828 54.000 0.003 0.000 0.927 140 D CB 0.749 41.550 40.800 0.003 0.000 1.150 140 D HN 0.105 nan 8.370 nan 0.000 0.458 141 A N 0.397 123.220 122.820 0.005 0.000 1.958 141 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 141 A C 2.206 179.796 177.584 0.009 0.000 1.178 141 A CA 2.198 54.239 52.037 0.007 0.000 0.642 141 A CB -0.887 18.117 19.000 0.006 0.000 0.816 141 A HN 0.683 nan 8.150 nan 0.000 0.453 142 R N 0.338 120.843 120.500 0.008 0.000 2.061 142 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 142 R C 1.935 178.242 176.300 0.012 0.000 1.140 142 R CA 1.758 57.863 56.100 0.009 0.000 0.940 142 R CB -0.314 29.990 30.300 0.007 0.000 0.839 142 R HN 0.788 nan 8.270 nan 0.000 0.429 143 E N -0.934 119.274 120.200 0.013 0.000 2.463 143 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 143 E C 0.772 177.385 176.600 0.023 0.000 1.083 143 E CA 0.411 56.822 56.400 0.017 0.000 0.872 143 E CB -0.126 29.583 29.700 0.015 0.000 0.966 143 E HN 0.458 nan 8.360 nan 0.000 0.491 144 N N 1.142 119.854 118.700 0.020 0.000 2.420 144 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 144 N C 1.876 177.403 175.510 0.029 0.000 1.033 144 N CA 0.374 53.438 53.050 0.025 0.000 0.879 144 N CB 0.166 38.663 38.487 0.017 0.000 1.071 144 N HN 0.194 nan 8.380 nan 0.000 0.437 145 E N 0.646 120.858 120.200 0.021 0.000 2.209 145 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 145 E C 1.812 178.426 176.600 0.022 0.000 0.993 145 E CA 0.915 57.326 56.400 0.020 0.000 0.819 145 E CB 0.092 29.800 29.700 0.014 0.000 0.745 145 E HN 0.413 nan 8.360 nan 0.000 0.477 146 M N 0.687 120.302 119.600 0.025 0.000 2.065 146 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 146 M C 1.965 178.285 176.300 0.035 0.000 1.071 146 M CA 1.664 56.980 55.300 0.026 0.000 1.109 146 M CB -0.280 32.337 32.600 0.028 0.000 1.313 146 M HN 0.050 nan 8.290 nan 0.000 0.408 147 D N 0.067 120.500 120.400 0.054 0.000 2.182 147 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 147 D C 1.836 178.170 176.300 0.056 0.000 0.986 147 D CA 1.222 55.271 54.000 0.081 0.000 0.847 147 D CB -0.248 40.637 40.800 0.142 0.000 0.942 147 D HN 0.491 nan 8.370 nan 0.000 0.467 148 E N 0.440 120.667 120.200 0.045 0.000 2.110 148 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 148 E C 1.682 178.290 176.600 0.014 0.000 0.988 148 E CA 0.817 57.235 56.400 0.030 0.000 0.804 148 E CB 0.223 29.939 29.700 0.026 0.000 0.745 148 E HN 0.169 nan 8.360 nan 0.000 0.458 149 N N 0.719 119.426 118.700 0.012 0.000 2.109 149 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 149 N C 1.997 177.504 175.510 -0.004 0.000 1.034 149 N CA 0.786 53.838 53.050 0.004 0.000 0.846 149 N CB -0.348 38.142 38.487 0.006 0.000 1.010 149 N HN 0.232 nan 8.380 nan 0.000 0.425 150 L N 1.453 122.675 121.223 -0.003 0.000 2.349 150 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 150 L C 2.214 179.059 176.870 -0.041 0.000 1.130 150 L CA 1.025 55.855 54.840 -0.017 0.000 0.791 150 L CB -0.342 41.711 42.059 -0.009 0.000 0.918 150 L HN 0.201 nan 8.230 nan 0.000 0.444 151 E N 0.282 120.460 120.200 -0.036 0.000 1.999 151 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 151 E C 1.971 178.543 176.600 -0.048 0.000 0.995 151 E CA 1.149 57.514 56.400 -0.058 0.000 0.825 151 E CB -0.140 29.542 29.700 -0.030 0.000 0.777 151 E HN 0.435 nan 8.360 nan 0.000 0.459 152 Q N 0.492 120.276 119.800 -0.028 0.000 2.234 152 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 152 Q C 2.109 178.094 176.000 -0.025 0.000 0.980 152 Q CA 1.271 57.060 55.803 -0.024 0.000 0.869 152 Q CB 0.137 28.866 28.738 -0.014 0.000 0.912 152 Q HN 0.056 nan 8.270 nan 0.000 0.436 153 V N -0.132 119.768 119.914 -0.023 0.000 2.270 153 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 153 V C 2.288 178.367 176.094 -0.026 0.000 1.043 153 V CA 1.850 64.138 62.300 -0.020 0.000 1.014 153 V CB -0.837 30.976 31.823 -0.016 0.000 0.645 153 V HN 0.466 nan 8.190 nan 0.000 0.447 154 S N 0.321 115.998 115.700 -0.038 0.000 2.402 154 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 154 S C 1.968 176.543 174.600 -0.042 0.000 1.030 154 S CA 1.972 60.145 58.200 -0.046 0.000 1.003 154 S CB -0.595 62.560 63.200 -0.075 0.000 0.813 154 S HN 0.671 nan 8.310 nan 0.000 0.477 155 G N 1.209 109.983 108.800 -0.042 0.000 2.404 155 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.214 155 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.214 155 G C 1.317 176.200 174.900 -0.029 0.000 1.189 155 G CA 0.730 45.806 45.100 -0.039 0.000 0.789 155 G HN 0.596 nan 8.290 nan 0.000 0.533 156 I N 1.027 121.584 120.570 -0.023 0.000 3.083 156 I HA -0.048 4.122 4.170 -0.000 0.000 0.273 156 I C 2.097 178.209 176.117 -0.008 0.000 1.297 156 I CA 0.047 61.337 61.300 -0.016 0.000 1.452 156 I CB -0.111 37.882 38.000 -0.012 0.000 1.078 156 I HN 0.108 nan 8.210 nan 0.000 0.484 157 I N 1.008 121.572 120.570 -0.009 0.000 2.272 157 I HA -0.057 4.113 4.170 -0.000 0.000 0.235 157 I C 2.754 178.879 176.117 0.012 0.000 1.071 157 I CA 1.572 62.872 61.300 -0.000 0.000 1.374 157 I CB -1.755 36.242 38.000 -0.006 0.000 1.121 157 I HN 0.190 nan 8.210 nan 0.000 0.420 158 G N 0.739 109.545 108.800 0.009 0.000 2.532 158 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.222 158 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.222 158 G C 1.474 176.409 174.900 0.059 0.000 1.102 158 G CA 1.402 46.523 45.100 0.034 0.000 0.742 158 G HN 0.394 nan 8.290 nan 0.000 0.577 159 N N -0.448 118.260 118.700 0.013 0.000 2.207 159 N HA -0.001 4.739 4.740 -0.000 0.000 0.182 159 N C 2.028 177.564 175.510 0.043 0.000 1.020 159 N CA 0.432 53.477 53.050 -0.009 0.000 0.858 159 N CB -0.243 38.224 38.487 -0.033 0.000 0.991 159 N HN 0.153 nan 8.380 nan 0.000 0.427 160 L N 1.467 122.711 121.223 0.034 0.000 2.083 160 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 160 L C 2.347 179.250 176.870 0.055 0.000 1.083 160 L CA 1.361 56.222 54.840 0.035 0.000 0.752 160 L CB -0.720 41.351 42.059 0.019 0.000 0.899 160 L HN 0.200 nan 8.230 nan 0.000 0.433 161 R N -1.684 118.858 120.500 0.070 0.000 2.096 161 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 161 R C 2.258 178.600 176.300 0.069 0.000 1.139 161 R CA 1.916 58.054 56.100 0.063 0.000 0.952 161 R CB -0.330 30.014 30.300 0.073 0.000 0.854 161 R HN 0.407 nan 8.270 nan 0.000 0.436 162 H N 0.242 119.308 119.070 -0.008 0.000 2.290 162 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 162 H C 2.139 177.464 175.328 -0.006 0.000 1.087 162 H CA 2.473 58.517 56.048 -0.007 0.000 1.291 162 H CB -0.221 29.537 29.762 -0.007 0.000 1.369 162 H HN 0.215 nan 8.280 nan 0.000 0.492 163 M N -0.461 119.212 119.600 0.121 0.000 2.144 163 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 163 M C 2.611 178.927 176.300 0.028 0.000 1.067 163 M CA 1.551 56.886 55.300 0.060 0.000 1.095 163 M CB -0.376 32.250 32.600 0.042 0.000 1.365 163 M HN 0.360 nan 8.290 nan 0.000 0.406 164 A N 0.915 123.747 122.820 0.020 0.000 1.902 164 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 164 A C 2.167 179.743 177.584 -0.014 0.000 1.181 164 A CA 1.337 53.375 52.037 0.001 0.000 0.623 164 A CB -0.821 18.178 19.000 -0.001 0.000 0.818 164 A HN 0.451 nan 8.150 nan 0.000 0.443 165 L N -0.496 120.707 121.223 -0.034 0.000 1.988 165 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 165 L C 2.293 179.141 176.870 -0.037 0.000 1.071 165 L CA 1.566 56.372 54.840 -0.056 0.000 0.744 165 L CB -0.911 41.076 42.059 -0.120 0.000 0.893 165 L HN 0.325 nan 8.230 nan 0.000 0.433 166 D N -0.030 120.355 120.400 -0.025 0.000 2.106 166 D HA -0.289 4.351 4.640 -0.000 0.000 0.191 166 D C 2.125 178.422 176.300 -0.005 0.000 0.997 166 D CA 1.623 55.618 54.000 -0.008 0.000 0.834 166 D CB -0.260 40.548 40.800 0.013 0.000 0.956 166 D HN 0.277 nan 8.370 nan 0.000 0.448 167 M N 0.811 120.410 119.600 -0.001 0.000 2.088 167 M HA -0.199 4.281 4.480 -0.000 0.000 0.256 167 M C 2.114 178.411 176.300 -0.006 0.000 1.071 167 M CA 2.462 57.761 55.300 -0.001 0.000 1.097 167 M CB -0.508 32.093 32.600 0.001 0.000 1.315 167 M HN 0.068 nan 8.290 nan 0.000 0.406 168 G N 0.393 109.187 108.800 -0.010 0.000 2.587 168 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 168 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 168 G C 1.111 176.004 174.900 -0.012 0.000 1.240 168 G CA 1.259 46.351 45.100 -0.012 0.000 0.794 168 G HN 0.539 nan 8.290 nan 0.000 0.580 169 N N 0.843 119.533 118.700 -0.015 0.000 2.096 169 N HA -0.140 4.600 4.740 -0.000 0.000 0.195 169 N C 2.045 177.550 175.510 -0.008 0.000 1.017 169 N CA 1.378 54.420 53.050 -0.013 0.000 0.870 169 N CB -0.359 38.118 38.487 -0.016 0.000 1.024 169 N HN 0.265 nan 8.380 nan 0.000 0.434 170 E N 1.035 121.232 120.200 -0.006 0.000 2.058 170 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 170 E C 2.178 178.776 176.600 -0.003 0.000 0.997 170 E CA 0.385 56.783 56.400 -0.003 0.000 0.801 170 E CB -0.273 29.427 29.700 -0.001 0.000 0.746 170 E HN 0.295 nan 8.360 nan 0.000 0.450 171 I N 1.775 122.342 120.570 -0.004 0.000 2.118 171 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 171 I C 1.964 178.079 176.117 -0.004 0.000 1.070 171 I CA 1.463 62.761 61.300 -0.004 0.000 1.327 171 I CB -1.144 36.854 38.000 -0.004 0.000 1.034 171 I HN 0.129 nan 8.210 nan 0.000 0.405 172 D N 0.764 121.161 120.400 -0.006 0.000 2.108 172 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 172 D C 2.063 178.360 176.300 -0.005 0.000 0.995 172 D CA 2.184 56.180 54.000 -0.006 0.000 0.834 172 D CB -0.342 40.454 40.800 -0.007 0.000 0.967 172 D HN 0.274 nan 8.370 nan 0.000 0.446 173 T N 1.417 115.968 114.554 -0.005 0.000 2.649 173 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 173 T C 2.029 176.728 174.700 -0.003 0.000 1.036 173 T CA 1.550 63.648 62.100 -0.004 0.000 1.157 173 T CB -0.281 68.585 68.868 -0.003 0.000 0.861 173 T HN 0.270 nan 8.240 nan 0.000 0.445 174 Q N 0.078 119.876 119.800 -0.003 0.000 2.123 174 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 174 Q C 2.454 178.453 176.000 -0.002 0.000 0.966 174 Q CA 0.822 56.624 55.803 -0.002 0.000 0.845 174 Q CB -0.106 28.631 28.738 -0.002 0.000 0.907 174 Q HN 0.424 nan 8.270 nan 0.000 0.439 175 N N 0.911 119.610 118.700 -0.003 0.000 2.025 175 N HA -0.145 4.595 4.740 -0.000 0.000 0.194 175 N C 1.650 177.159 175.510 -0.002 0.000 1.044 175 N CA 1.266 54.315 53.050 -0.003 0.000 0.851 175 N CB -0.222 38.263 38.487 -0.003 0.000 1.036 175 N HN 0.182 nan 8.380 nan 0.000 0.422 176 R N 0.819 121.317 120.500 -0.003 0.000 2.103 176 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 176 R C 2.235 178.534 176.300 -0.002 0.000 1.142 176 R CA 1.523 57.622 56.100 -0.003 0.000 0.960 176 R CB -0.376 29.922 30.300 -0.003 0.000 0.858 176 R HN 0.478 nan 8.270 nan 0.000 0.439 177 Q N 1.015 120.814 119.800 -0.002 0.000 2.050 177 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 177 Q C 2.111 178.110 176.000 -0.001 0.000 0.980 177 Q CA 1.433 57.235 55.803 -0.002 0.000 0.840 177 Q CB -0.044 28.693 28.738 -0.001 0.000 0.898 177 Q HN 0.375 nan 8.270 nan 0.000 0.424 178 I N 1.295 121.864 120.570 -0.001 0.000 2.264 178 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 178 I C 1.746 177.862 176.117 -0.001 0.000 1.111 178 I CA 1.129 62.429 61.300 -0.001 0.000 1.382 178 I CB -0.427 37.573 38.000 -0.001 0.000 1.060 178 I HN 0.285 nan 8.210 nan 0.000 0.418 179 D N 0.898 121.297 120.400 -0.001 0.000 2.084 179 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 179 D C 2.341 178.640 176.300 -0.001 0.000 0.990 179 D CA 1.250 55.249 54.000 -0.001 0.000 0.826 179 D CB -0.222 40.577 40.800 -0.002 0.000 0.971 179 D HN 0.281 nan 8.370 nan 0.000 0.453 180 R N 0.267 120.767 120.500 -0.001 0.000 2.083 180 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 180 R C 2.625 178.924 176.300 -0.001 0.000 1.137 180 R CA 0.831 56.930 56.100 -0.001 0.000 0.951 180 R CB -0.432 29.867 30.300 -0.001 0.000 0.851 180 R HN 0.267 nan 8.270 nan 0.000 0.434 181 I N 0.688 121.257 120.570 -0.001 0.000 2.151 181 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 181 I C 2.560 178.677 176.117 -0.001 0.000 1.080 181 I CA 1.591 62.890 61.300 -0.001 0.000 1.339 181 I CB -0.302 37.697 38.000 -0.001 0.000 1.039 181 I HN 0.226 nan 8.210 nan 0.000 0.409 182 M N -0.245 119.355 119.600 -0.001 0.000 2.159 182 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 182 M C 2.289 178.588 176.300 -0.001 0.000 1.063 182 M CA 1.706 57.006 55.300 -0.001 0.000 1.110 182 M CB -0.545 32.055 32.600 -0.001 0.000 1.374 182 M HN 0.244 nan 8.290 nan 0.000 0.411 183 E N 0.537 120.737 120.200 -0.001 0.000 2.058 183 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 183 E C 1.993 178.593 176.600 -0.001 0.000 0.997 183 E CA 1.107 57.507 56.400 -0.001 0.000 0.801 183 E CB 0.190 29.890 29.700 -0.001 0.000 0.746 183 E HN 0.341 nan 8.360 nan 0.000 0.450 184 K N -0.010 120.390 120.400 -0.001 0.000 2.057 184 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 184 K C 2.127 178.727 176.600 -0.001 0.000 1.049 184 K CA 0.995 57.282 56.287 -0.001 0.000 0.931 184 K CB -0.263 32.236 32.500 -0.001 0.000 0.714 184 K HN 0.109 nan 8.250 nan 0.000 0.440 185 A N 2.302 125.121 122.820 -0.001 0.000 1.883 185 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 185 A C 1.850 179.433 177.584 -0.001 0.000 1.186 185 A CA 1.892 53.929 52.037 -0.001 0.000 0.624 185 A CB -0.424 18.575 19.000 -0.001 0.000 0.822 185 A HN 0.221 nan 8.150 nan 0.000 0.444 186 D N -0.455 119.944 120.400 -0.001 0.000 2.088 186 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 186 D C 2.318 178.618 176.300 -0.001 0.000 0.992 186 D CA 1.817 55.816 54.000 -0.001 0.000 0.831 186 D CB -0.659 40.141 40.800 -0.001 0.000 0.973 186 D HN 0.400 nan 8.370 nan 0.000 0.447 187 S N 0.565 116.265 115.700 -0.001 0.000 2.372 187 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 187 S C 1.742 176.342 174.600 -0.000 0.000 1.044 187 S CA 1.703 59.903 58.200 -0.001 0.000 1.050 187 S CB -0.201 62.999 63.200 -0.001 0.000 0.901 187 S HN 0.134 nan 8.310 nan 0.000 0.447 188 N N 1.362 120.062 118.700 -0.000 0.000 2.058 188 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 188 N C 1.701 177.211 175.510 -0.000 0.000 1.037 188 N CA 1.620 54.670 53.050 -0.000 0.000 0.848 188 N CB -0.668 37.819 38.487 -0.000 0.000 1.021 188 N HN 0.537 nan 8.380 nan 0.000 0.422 189 K N 0.634 121.034 120.400 -0.000 0.000 2.032 189 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 189 K C 1.860 178.460 176.600 -0.000 0.000 1.048 189 K CA 1.756 58.042 56.287 -0.000 0.000 0.927 189 K CB -0.767 31.733 32.500 -0.000 0.000 0.712 189 K HN 0.068 nan 8.250 nan 0.000 0.441 190 T N 0.764 115.318 114.554 -0.000 0.000 2.622 190 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 190 T C 1.823 176.523 174.700 -0.000 0.000 1.047 190 T CA 1.877 63.976 62.100 -0.000 0.000 1.159 190 T CB -0.291 68.577 68.868 -0.000 0.000 0.863 190 T HN 0.315 nan 8.240 nan 0.000 0.422 191 R N 0.397 120.897 120.500 -0.000 0.000 2.117 191 R HA -0.035 4.305 4.340 -0.000 0.000 0.243 191 R C 2.476 178.776 176.300 -0.000 0.000 1.143 191 R CA 1.307 57.407 56.100 -0.000 0.000 0.968 191 R CB -0.585 29.715 30.300 -0.000 0.000 0.863 191 R HN 0.425 nan 8.270 nan 0.000 0.444 192 I N 0.814 121.384 120.570 -0.000 0.000 2.252 192 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 192 I C 1.669 177.786 176.117 -0.000 0.000 1.102 192 I CA 1.245 62.544 61.300 -0.000 0.000 1.385 192 I CB -0.361 37.639 38.000 -0.000 0.000 1.064 192 I HN 0.151 nan 8.210 nan 0.000 0.414 193 D N 0.913 121.313 120.400 -0.000 0.000 2.084 193 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 193 D C 2.062 178.362 176.300 -0.000 0.000 0.990 193 D CA 1.306 55.306 54.000 -0.000 0.000 0.826 193 D CB -0.277 40.523 40.800 -0.000 0.000 0.971 193 D HN 0.414 nan 8.370 nan 0.000 0.453 194 E N 0.880 121.079 120.200 -0.000 0.000 2.118 194 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 194 E C 2.105 178.705 176.600 -0.000 0.000 0.992 194 E CA 0.980 57.380 56.400 -0.000 0.000 0.804 194 E CB -0.071 29.629 29.700 -0.000 0.000 0.741 194 E HN 0.187 nan 8.360 nan 0.000 0.458 195 A N 1.715 124.535 122.820 -0.000 0.000 1.902 195 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 195 A C 1.961 179.545 177.584 -0.000 0.000 1.181 195 A CA 1.676 53.713 52.037 -0.000 0.000 0.623 195 A CB -0.765 18.235 19.000 -0.000 0.000 0.818 195 A HN 0.275 nan 8.150 nan 0.000 0.443 196 N N -1.344 117.356 118.700 -0.000 0.000 2.142 196 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 196 N C 2.064 177.573 175.510 -0.000 0.000 1.023 196 N CA 0.981 54.031 53.050 -0.000 0.000 0.852 196 N CB -0.147 38.340 38.487 -0.000 0.000 0.998 196 N HN 0.528 nan 8.380 nan 0.000 0.424 197 Q N 1.143 120.943 119.800 -0.000 0.000 1.956 197 Q HA -0.239 4.100 4.340 -0.000 0.000 0.208 197 Q C 2.228 178.228 176.000 -0.000 0.000 0.998 197 Q CA 1.535 57.338 55.803 -0.000 0.000 0.855 197 Q CB -0.359 28.378 28.738 -0.000 0.000 0.928 197 Q HN 0.371 nan 8.270 nan 0.000 0.418 198 R N -0.160 120.340 120.500 -0.000 0.000 2.122 198 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 198 R C 2.205 178.505 176.300 -0.000 0.000 1.129 198 R CA 1.772 57.872 56.100 -0.000 0.000 0.925 198 R CB -0.500 29.800 30.300 -0.000 0.000 0.850 198 R HN 0.310 nan 8.270 nan 0.000 0.431 199 A N -0.129 122.691 122.820 -0.000 0.000 1.971 199 A HA -0.233 4.086 4.320 -0.000 0.000 0.222 199 A C 2.216 179.800 177.584 -0.000 0.000 1.182 199 A CA 2.451 54.488 52.037 -0.000 0.000 0.649 199 A CB -1.029 17.971 19.000 -0.000 0.000 0.818 199 A HN 0.577 nan 8.150 nan 0.000 0.458 200 T N -0.747 113.807 114.554 -0.000 0.000 2.812 200 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 200 T C 1.943 176.643 174.700 -0.000 0.000 1.042 200 T CA 1.424 63.524 62.100 -0.000 0.000 1.140 200 T CB -0.171 68.697 68.868 -0.000 0.000 0.870 200 T HN 0.656 nan 8.240 nan 0.000 0.445 201 K N 1.046 121.446 120.400 -0.000 0.000 2.020 201 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 201 K C 2.280 178.880 176.600 -0.000 0.000 1.050 201 K CA 1.657 57.944 56.287 -0.000 0.000 0.929 201 K CB -0.286 32.214 32.500 -0.000 0.000 0.714 201 K HN 0.297 nan 8.250 nan 0.000 0.443 202 M N 1.065 120.665 119.600 -0.000 0.000 2.213 202 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 202 M C 1.167 177.467 176.300 -0.000 0.000 1.062 202 M CA 0.860 56.160 55.300 -0.000 0.000 1.105 202 M CB -0.263 32.337 32.600 -0.000 0.000 1.385 202 M HN 0.117 nan 8.290 nan 0.000 0.417 203 L N 0.000 121.223 121.223 -0.000 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 203 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502