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_D DATA FIRST_RESID 131 DATA SEQUENCE GGFIRRVTND ARENEMDENL EQVSGIIGNL RHMALDMGNE IDTQNRQIDR DATA SEQUENCE IMEKADSNKT RIDEANQRAT KMLG 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 131 G HA2 0.000 nan 3.960 nan 0.000 0.000 131 G HA3 0.000 3.972 3.960 0.020 0.000 0.000 131 G C 0.000 174.859 174.900 -0.069 0.000 0.000 131 G CA 0.000 45.086 45.100 -0.023 0.000 0.000 132 G N -0.071 108.743 108.800 0.024 0.000 3.115 132 G HA2 -0.041 3.931 3.960 0.020 0.000 0.291 132 G HA3 -0.041 3.931 3.960 0.020 0.000 0.291 132 G C 0.094 174.960 174.900 -0.056 0.000 1.012 132 G CA 0.246 45.359 45.100 0.022 0.000 0.929 132 G HN 0.707 nan 8.290 nan 0.000 0.413 133 F N 1.277 121.226 119.950 -0.002 0.000 2.678 133 F HA 0.360 4.897 4.527 0.017 0.000 0.291 133 F C 1.848 177.647 175.800 -0.003 0.000 1.123 133 F CA 0.839 58.837 58.000 -0.003 0.000 1.395 133 F CB 0.310 39.307 39.000 -0.004 0.000 1.121 133 F HN 0.684 nan 8.300 nan 0.000 0.592 134 I N -2.565 118.103 120.570 0.164 0.000 3.067 134 I HA 0.512 4.694 4.170 0.020 0.000 0.312 134 I C -0.321 175.827 176.117 0.051 0.000 1.073 134 I CA -1.359 59.996 61.300 0.093 0.000 1.016 134 I CB 1.606 39.655 38.000 0.082 0.000 1.227 134 I HN -0.349 nan 8.210 nan 0.000 0.456 135 R N 2.501 123.023 120.500 0.036 0.000 2.316 135 R HA 0.369 4.721 4.340 0.020 0.000 0.314 135 R C -0.656 175.658 176.300 0.022 0.000 1.069 135 R CA -0.512 55.602 56.100 0.022 0.000 0.959 135 R CB 0.624 30.934 30.300 0.017 0.000 0.987 135 R HN 0.498 nan 8.270 nan 0.000 0.446 136 R N 2.351 122.862 120.500 0.019 0.000 2.254 136 R HA 0.187 4.539 4.340 0.020 0.000 0.318 136 R C 0.330 176.638 176.300 0.012 0.000 1.031 136 R CA -0.273 55.837 56.100 0.018 0.000 0.905 136 R CB 1.451 31.762 30.300 0.018 0.000 1.050 136 R HN 0.405 nan 8.270 nan 0.000 0.456 137 V N 0.944 120.865 119.914 0.011 0.000 3.430 137 V HA 0.031 4.163 4.120 0.020 0.000 0.211 137 V C 0.838 176.937 176.094 0.008 0.000 1.173 137 V CA 0.541 62.846 62.300 0.008 0.000 1.310 137 V CB 0.406 32.234 31.823 0.008 0.000 1.361 137 V HN 0.738 nan 8.190 nan 0.000 0.512 138 T N 1.521 116.079 114.554 0.007 0.000 2.782 138 T HA 0.092 4.454 4.350 0.020 0.000 0.298 138 T C 0.637 175.341 174.700 0.008 0.000 0.944 138 T CA -0.255 61.849 62.100 0.006 0.000 1.001 138 T CB -0.645 68.226 68.868 0.005 0.000 0.932 138 T HN 0.310 nan 8.240 nan 0.000 0.524 139 N N 4.289 122.993 118.700 0.008 0.000 2.668 139 N HA -0.047 4.704 4.740 0.020 0.000 0.201 139 N C 0.115 175.630 175.510 0.009 0.000 1.408 139 N CA 0.101 53.157 53.050 0.009 0.000 0.905 139 N CB -0.168 38.324 38.487 0.009 0.000 1.093 139 N HN 0.796 nan 8.380 nan 0.000 0.453 140 D N -0.942 119.463 120.400 0.007 0.000 2.378 140 D HA -0.005 4.647 4.640 0.020 0.000 0.238 140 D C 1.095 177.400 176.300 0.007 0.000 1.180 140 D CA -0.214 53.789 54.000 0.006 0.000 0.895 140 D CB 0.608 41.411 40.800 0.005 0.000 1.192 140 D HN -0.038 nan 8.370 nan 0.000 0.438 141 A N 1.603 124.426 122.820 0.006 0.000 2.076 141 A HA -0.231 4.100 4.320 0.020 0.000 0.220 141 A C 2.165 179.751 177.584 0.004 0.000 1.160 141 A CA 1.687 53.727 52.037 0.005 0.000 0.653 141 A CB -0.724 18.278 19.000 0.004 0.000 0.801 141 A HN 0.691 nan 8.150 nan 0.000 0.455 142 R N 0.456 120.958 120.500 0.003 0.000 2.092 142 R HA -0.171 4.181 4.340 0.020 0.000 0.231 142 R C 1.883 178.185 176.300 0.003 0.000 1.119 142 R CA 1.764 57.865 56.100 0.002 0.000 0.970 142 R CB -0.195 30.105 30.300 0.001 0.000 0.864 142 R HN 0.803 nan 8.270 nan 0.000 0.440 143 E N -1.339 118.865 120.200 0.006 0.000 2.474 143 E HA -0.061 4.301 4.350 0.020 0.000 0.194 143 E C 1.144 177.753 176.600 0.015 0.000 1.041 143 E CA 0.416 56.822 56.400 0.010 0.000 0.874 143 E CB -0.000 29.708 29.700 0.013 0.000 0.914 143 E HN 0.212 nan 8.360 nan 0.000 0.498 144 N N 1.503 120.211 118.700 0.012 0.000 2.354 144 N HA -0.137 4.615 4.740 0.020 0.000 0.179 144 N C 1.655 177.172 175.510 0.011 0.000 1.021 144 N CA 0.937 53.997 53.050 0.016 0.000 0.887 144 N CB 0.159 38.654 38.487 0.013 0.000 0.974 144 N HN 0.343 nan 8.380 nan 0.000 0.437 145 E N -0.436 119.765 120.200 0.002 0.000 2.216 145 E HA -0.070 4.291 4.350 0.020 0.000 0.192 145 E C 1.713 178.303 176.600 -0.018 0.000 0.988 145 E CA 0.455 56.850 56.400 -0.008 0.000 0.834 145 E CB 0.066 29.760 29.700 -0.009 0.000 0.772 145 E HN 0.404 nan 8.360 nan 0.000 0.479 146 M N 0.811 120.404 119.600 -0.012 0.000 2.086 146 M HA -0.179 4.312 4.480 0.020 0.000 0.261 146 M C 1.807 178.085 176.300 -0.038 0.000 1.067 146 M CA 1.411 56.698 55.300 -0.022 0.000 1.116 146 M CB -0.190 32.408 32.600 -0.003 0.000 1.348 146 M HN 0.048 nan 8.290 nan 0.000 0.407 147 D N 0.089 120.490 120.400 0.003 0.000 2.097 147 D HA -0.148 4.504 4.640 0.020 0.000 0.195 147 D C 2.009 178.289 176.300 -0.032 0.000 0.989 147 D CA 1.147 55.167 54.000 0.034 0.000 0.827 147 D CB -0.231 40.634 40.800 0.109 0.000 0.966 147 D HN 0.311 nan 8.370 nan 0.000 0.456 148 E N 0.899 121.088 120.200 -0.018 0.000 2.049 148 E HA -0.198 4.164 4.350 0.020 0.000 0.198 148 E C 1.911 178.457 176.600 -0.089 0.000 1.007 148 E CA 0.926 57.308 56.400 -0.030 0.000 0.809 148 E CB -0.542 29.148 29.700 -0.017 0.000 0.749 148 E HN 0.270 nan 8.360 nan 0.000 0.450 149 N N 0.737 119.378 118.700 -0.097 0.000 2.069 149 N HA -0.135 4.617 4.740 0.020 0.000 0.191 149 N C 2.017 177.393 175.510 -0.222 0.000 1.031 149 N CA 0.902 53.878 53.050 -0.124 0.000 0.852 149 N CB -0.399 38.032 38.487 -0.094 0.000 1.018 149 N HN 0.126 nan 8.380 nan 0.000 0.423 150 L N 0.394 121.413 121.223 -0.340 0.000 2.291 150 L HA -0.040 4.312 4.340 0.020 0.000 0.214 150 L C 2.246 178.487 176.870 -1.049 0.000 1.120 150 L CA 0.694 55.135 54.840 -0.666 0.000 0.799 150 L CB -0.265 41.336 42.059 -0.764 0.000 0.925 150 L HN 0.166 nan 8.230 nan 0.000 0.446 151 E N 0.476 120.277 120.200 -0.665 0.000 2.017 151 E HA -0.233 4.129 4.350 0.020 0.000 0.193 151 E C 2.164 178.652 176.600 -0.187 0.000 0.997 151 E CA 1.448 57.669 56.400 -0.299 0.000 0.804 151 E CB -0.071 29.619 29.700 -0.017 0.000 0.757 151 E HN 0.556 nan 8.360 nan 0.000 0.448 152 Q N 0.034 119.742 119.800 -0.154 0.000 2.050 152 Q HA -0.123 4.229 4.340 0.020 0.000 0.202 152 Q C 2.403 178.339 176.000 -0.105 0.000 0.980 152 Q CA 1.468 57.214 55.803 -0.095 0.000 0.840 152 Q CB -0.119 28.573 28.738 -0.076 0.000 0.898 152 Q HN 0.142 nan 8.270 nan 0.000 0.424 153 V N 0.716 120.535 119.914 -0.159 0.000 2.287 153 V HA -0.286 3.846 4.120 0.020 0.000 0.248 153 V C 2.453 178.485 176.094 -0.102 0.000 1.053 153 V CA 1.985 64.207 62.300 -0.130 0.000 1.027 153 V CB -0.801 30.928 31.823 -0.157 0.000 0.646 153 V HN 0.391 nan 8.190 nan 0.000 0.447 154 S N 0.464 116.080 115.700 -0.139 0.000 2.359 154 S HA -0.172 4.310 4.470 0.020 0.000 0.224 154 S C 2.073 176.686 174.600 0.022 0.000 1.035 154 S CA 2.056 60.256 58.200 -0.000 0.000 1.018 154 S CB -0.730 62.578 63.200 0.181 0.000 0.876 154 S HN 0.638 nan 8.310 nan 0.000 0.448 155 G N 1.380 110.188 108.800 0.012 0.000 2.433 155 G HA2 -0.097 3.875 3.960 0.020 0.000 0.216 155 G HA3 -0.097 3.875 3.960 0.020 0.000 0.216 155 G C 1.431 176.323 174.900 -0.012 0.000 1.186 155 G CA 0.917 46.025 45.100 0.014 0.000 0.779 155 G HN 0.583 nan 8.290 nan 0.000 0.543 156 I N 1.070 121.625 120.570 -0.024 0.000 2.530 156 I HA -0.137 4.045 4.170 0.020 0.000 0.257 156 I C 2.278 178.372 176.117 -0.037 0.000 1.179 156 I CA 0.368 61.652 61.300 -0.027 0.000 1.440 156 I CB -0.075 37.907 38.000 -0.030 0.000 1.087 156 I HN 0.125 nan 8.210 nan 0.000 0.440 157 I N 0.577 121.123 120.570 -0.040 0.000 2.353 157 I HA -0.107 4.075 4.170 0.020 0.000 0.248 157 I C 2.692 178.757 176.117 -0.086 0.000 1.119 157 I CA 1.337 62.608 61.300 -0.048 0.000 1.417 157 I CB -1.887 36.094 38.000 -0.031 0.000 1.078 157 I HN 0.207 nan 8.210 nan 0.000 0.421 158 G N 1.605 110.348 108.800 -0.095 0.000 2.459 158 G HA2 -0.300 3.671 3.960 0.020 0.000 0.217 158 G HA3 -0.300 3.671 3.960 0.020 0.000 0.217 158 G C 1.437 176.162 174.900 -0.291 0.000 1.183 158 G CA 1.080 46.062 45.100 -0.196 0.000 0.776 158 G HN 0.454 nan 8.290 nan 0.000 0.552 159 N N 0.127 118.754 118.700 -0.123 0.000 2.021 159 N HA -0.155 4.597 4.740 0.020 0.000 0.198 159 N C 2.053 177.527 175.510 -0.060 0.000 1.041 159 N CA 1.127 54.149 53.050 -0.046 0.000 0.862 159 N CB -0.291 38.195 38.487 -0.002 0.000 1.048 159 N HN 0.110 nan 8.380 nan 0.000 0.427 160 L N 1.403 122.591 121.223 -0.058 0.000 2.137 160 L HA -0.188 4.164 4.340 0.020 0.000 0.213 160 L C 2.399 179.238 176.870 -0.051 0.000 1.085 160 L CA 1.468 56.284 54.840 -0.041 0.000 0.760 160 L CB -0.744 41.293 42.059 -0.037 0.000 0.893 160 L HN 0.192 nan 8.230 nan 0.000 0.434 161 R N -1.381 119.045 120.500 -0.123 0.000 2.066 161 R HA -0.139 4.213 4.340 0.020 0.000 0.232 161 R C 2.306 178.590 176.300 -0.027 0.000 1.131 161 R CA 1.536 57.567 56.100 -0.116 0.000 0.955 161 R CB -0.261 29.912 30.300 -0.212 0.000 0.851 161 R HN 0.498 nan 8.270 nan 0.000 0.432 162 H N -0.510 118.565 119.070 0.007 0.000 2.357 162 H HA -0.056 4.501 4.556 0.002 0.000 0.301 162 H C 2.276 177.607 175.328 0.004 0.000 1.082 162 H CA 1.572 57.623 56.048 0.006 0.000 1.342 162 H CB 0.002 29.768 29.762 0.006 0.000 1.389 162 H HN 0.173 nan 8.280 nan 0.000 0.511 163 M N 0.408 120.078 119.600 0.117 0.000 2.080 163 M HA -0.213 4.279 4.480 0.020 0.000 0.260 163 M C 2.761 179.089 176.300 0.048 0.000 1.068 163 M CA 1.494 56.833 55.300 0.064 0.000 1.109 163 M CB -0.139 32.483 32.600 0.037 0.000 1.342 163 M HN 0.407 nan 8.290 nan 0.000 0.405 164 A N 0.256 123.098 122.820 0.037 0.000 1.908 164 A HA -0.165 4.167 4.320 0.020 0.000 0.218 164 A C 2.052 179.657 177.584 0.035 0.000 1.181 164 A CA 1.496 53.548 52.037 0.027 0.000 0.627 164 A CB -0.973 18.036 19.000 0.015 0.000 0.818 164 A HN 0.476 nan 8.150 nan 0.000 0.445 165 L N -0.593 120.663 121.223 0.055 0.000 2.017 165 L HA -0.199 4.153 4.340 0.020 0.000 0.208 165 L C 2.246 179.140 176.870 0.040 0.000 1.073 165 L CA 1.591 56.464 54.840 0.055 0.000 0.745 165 L CB -0.709 41.402 42.059 0.086 0.000 0.894 165 L HN 0.342 nan 8.230 nan 0.000 0.432 166 D N -0.306 120.120 120.400 0.044 0.000 2.117 166 D HA -0.247 4.405 4.640 0.020 0.000 0.197 166 D C 2.142 178.454 176.300 0.021 0.000 0.987 166 D CA 1.341 55.357 54.000 0.027 0.000 0.829 166 D CB -0.134 40.682 40.800 0.027 0.000 0.961 166 D HN 0.282 nan 8.370 nan 0.000 0.460 167 M N 0.697 120.311 119.600 0.023 0.000 2.082 167 M HA -0.160 4.332 4.480 0.020 0.000 0.258 167 M C 2.112 178.421 176.300 0.014 0.000 1.069 167 M CA 2.295 57.605 55.300 0.017 0.000 1.102 167 M CB -0.351 32.258 32.600 0.017 0.000 1.336 167 M HN 0.028 nan 8.290 nan 0.000 0.404 168 G N -0.312 108.498 108.800 0.016 0.000 2.418 168 G HA2 -0.260 3.711 3.960 0.020 0.000 0.217 168 G HA3 -0.260 3.711 3.960 0.020 0.000 0.217 168 G C 1.014 175.921 174.900 0.011 0.000 1.158 168 G CA 1.418 46.526 45.100 0.013 0.000 0.771 168 G HN 0.529 nan 8.290 nan 0.000 0.545 169 N N 0.435 119.142 118.700 0.012 0.000 2.142 169 N HA -0.024 4.728 4.740 0.020 0.000 0.186 169 N C 2.072 177.585 175.510 0.006 0.000 1.023 169 N CA 0.924 53.979 53.050 0.008 0.000 0.852 169 N CB -0.123 38.369 38.487 0.007 0.000 0.998 169 N HN 0.119 nan 8.380 nan 0.000 0.424 170 E N 0.628 120.833 120.200 0.007 0.000 2.085 170 E HA -0.123 4.238 4.350 0.020 0.000 0.194 170 E C 1.872 178.475 176.600 0.005 0.000 0.994 170 E CA 0.664 57.068 56.400 0.005 0.000 0.801 170 E CB -0.121 29.583 29.700 0.006 0.000 0.743 170 E HN 0.304 nan 8.360 nan 0.000 0.453 171 I N 1.807 122.381 120.570 0.006 0.000 2.163 171 I HA -0.264 3.918 4.170 0.020 0.000 0.243 171 I C 1.904 178.024 176.117 0.004 0.000 1.085 171 I CA 1.307 62.610 61.300 0.005 0.000 1.347 171 I CB -1.315 36.688 38.000 0.006 0.000 1.044 171 I HN 0.065 nan 8.210 nan 0.000 0.408 172 D N 0.874 121.277 120.400 0.005 0.000 2.088 172 D HA -0.154 4.498 4.640 0.020 0.000 0.191 172 D C 2.139 178.441 176.300 0.003 0.000 0.992 172 D CA 2.083 56.086 54.000 0.004 0.000 0.831 172 D CB -0.511 40.292 40.800 0.004 0.000 0.973 172 D HN 0.255 nan 8.370 nan 0.000 0.447 173 T N 1.737 116.293 114.554 0.003 0.000 2.624 173 T HA -0.230 4.132 4.350 0.020 0.000 0.268 173 T C 2.053 176.755 174.700 0.002 0.000 1.041 173 T CA 1.566 63.667 62.100 0.002 0.000 1.159 173 T CB -0.362 68.507 68.868 0.002 0.000 0.863 173 T HN 0.280 nan 8.240 nan 0.000 0.434 174 Q N 0.494 120.296 119.800 0.002 0.000 2.084 174 Q HA -0.111 4.241 4.340 0.020 0.000 0.202 174 Q C 2.492 178.493 176.000 0.002 0.000 0.978 174 Q CA 1.078 56.882 55.803 0.002 0.000 0.844 174 Q CB -0.258 28.482 28.738 0.003 0.000 0.898 174 Q HN 0.430 nan 8.270 nan 0.000 0.426 175 N N 0.734 119.436 118.700 0.002 0.000 2.094 175 N HA -0.160 4.591 4.740 0.020 0.000 0.191 175 N C 1.654 177.165 175.510 0.002 0.000 1.023 175 N CA 1.239 54.291 53.050 0.002 0.000 0.857 175 N CB -0.154 38.334 38.487 0.003 0.000 1.013 175 N HN 0.237 nan 8.380 nan 0.000 0.426 176 R N 0.691 121.192 120.500 0.002 0.000 2.066 176 R HA -0.103 4.249 4.340 0.020 0.000 0.232 176 R C 2.222 178.522 176.300 0.001 0.000 1.131 176 R CA 1.074 57.175 56.100 0.002 0.000 0.955 176 R CB -0.399 29.902 30.300 0.002 0.000 0.851 176 R HN 0.419 nan 8.270 nan 0.000 0.432 177 Q N 1.238 121.038 119.800 0.001 0.000 2.045 177 Q HA -0.214 4.138 4.340 0.020 0.000 0.206 177 Q C 2.118 178.118 176.000 0.001 0.000 0.991 177 Q CA 1.792 57.595 55.803 0.001 0.000 0.851 177 Q CB -0.188 28.551 28.738 0.001 0.000 0.911 177 Q HN 0.339 nan 8.270 nan 0.000 0.418 178 I N 1.286 121.857 120.570 0.001 0.000 2.145 178 I HA -0.364 3.818 4.170 0.020 0.000 0.244 178 I C 2.088 178.206 176.117 0.001 0.000 1.075 178 I CA 1.625 62.925 61.300 0.001 0.000 1.332 178 I CB -0.485 37.516 38.000 0.001 0.000 1.033 178 I HN 0.347 nan 8.210 nan 0.000 0.410 179 D N 0.485 120.885 120.400 0.001 0.000 2.092 179 D HA -0.167 4.485 4.640 0.020 0.000 0.193 179 D C 2.335 178.636 176.300 0.001 0.000 0.994 179 D CA 1.298 55.299 54.000 0.001 0.000 0.828 179 D CB -0.213 40.588 40.800 0.001 0.000 0.963 179 D HN 0.308 nan 8.370 nan 0.000 0.450 180 R N 0.345 120.845 120.500 0.001 0.000 2.097 180 R HA -0.128 4.224 4.340 0.020 0.000 0.236 180 R C 2.679 178.980 176.300 0.001 0.000 1.135 180 R CA 0.917 57.018 56.100 0.001 0.000 0.934 180 R CB -0.622 29.679 30.300 0.001 0.000 0.846 180 R HN 0.242 nan 8.270 nan 0.000 0.431 181 I N 0.736 121.306 120.570 0.001 0.000 2.181 181 I HA -0.403 3.778 4.170 0.020 0.000 0.247 181 I C 2.681 178.798 176.117 0.001 0.000 1.081 181 I CA 1.626 62.926 61.300 0.001 0.000 1.340 181 I CB -0.260 37.740 38.000 0.001 0.000 1.036 181 I HN 0.304 nan 8.210 nan 0.000 0.417 182 M N -0.308 119.292 119.600 0.001 0.000 2.159 182 M HA -0.219 4.273 4.480 0.020 0.000 0.263 182 M C 2.218 178.518 176.300 0.001 0.000 1.063 182 M CA 1.727 57.027 55.300 0.001 0.000 1.110 182 M CB -0.314 32.286 32.600 0.001 0.000 1.374 182 M HN 0.233 nan 8.290 nan 0.000 0.411 183 E N 0.119 120.319 120.200 0.001 0.000 2.051 183 E HA -0.212 4.150 4.350 0.020 0.000 0.192 183 E C 1.913 178.513 176.600 0.000 0.000 0.991 183 E CA 1.196 57.596 56.400 0.001 0.000 0.799 183 E CB -0.087 29.613 29.700 0.001 0.000 0.748 183 E HN 0.508 nan 8.360 nan 0.000 0.449 184 K N 0.583 120.983 120.400 0.000 0.000 2.147 184 K HA -0.107 4.225 4.320 0.020 0.000 0.205 184 K C 2.155 178.756 176.600 0.000 0.000 1.049 184 K CA 0.982 57.269 56.287 0.000 0.000 0.936 184 K CB -0.122 32.378 32.500 0.000 0.000 0.722 184 K HN 0.043 nan 8.250 nan 0.000 0.446 185 A N 2.012 124.832 122.820 0.000 0.000 1.940 185 A HA -0.227 4.105 4.320 0.020 0.000 0.219 185 A C 1.596 179.180 177.584 0.000 0.000 1.176 185 A CA 1.889 53.926 52.037 0.000 0.000 0.631 185 A CB -0.332 18.668 19.000 0.001 0.000 0.814 185 A HN 0.219 nan 8.150 nan 0.000 0.446 186 D N -0.514 119.886 120.400 0.000 0.000 2.084 186 D HA -0.129 4.523 4.640 0.020 0.000 0.199 186 D C 2.343 178.643 176.300 0.000 0.000 0.981 186 D CA 1.691 55.692 54.000 0.000 0.000 0.841 186 D CB -0.808 39.992 40.800 0.000 0.000 0.997 186 D HN 0.439 nan 8.370 nan 0.000 0.454 187 S N 1.227 116.928 115.700 0.000 0.000 2.393 187 S HA -0.272 4.209 4.470 0.020 0.000 0.234 187 S C 1.740 176.340 174.600 0.000 0.000 1.064 187 S CA 1.909 60.109 58.200 0.000 0.000 1.088 187 S CB -0.305 62.895 63.200 0.000 0.000 0.939 187 S HN 0.116 nan 8.310 nan 0.000 0.448 188 N N 1.366 120.066 118.700 0.000 0.000 2.058 188 N HA -0.082 4.669 4.740 0.020 0.000 0.191 188 N C 1.785 177.295 175.510 0.000 0.000 1.037 188 N CA 1.616 54.666 53.050 0.000 0.000 0.848 188 N CB -0.653 37.835 38.487 0.000 0.000 1.021 188 N HN 0.673 nan 8.380 nan 0.000 0.422 189 K N 0.490 120.891 120.400 0.000 0.000 2.057 189 K HA -0.078 4.254 4.320 0.020 0.000 0.207 189 K C 1.764 178.364 176.600 0.000 0.000 1.049 189 K CA 1.485 57.772 56.287 0.000 0.000 0.931 189 K CB -0.144 32.356 32.500 0.000 0.000 0.714 189 K HN 0.061 nan 8.250 nan 0.000 0.440 190 T N 0.905 115.459 114.554 0.000 0.000 2.595 190 T HA -0.158 4.204 4.350 0.020 0.000 0.264 190 T C 1.799 176.499 174.700 0.000 0.000 1.058 190 T CA 1.776 63.876 62.100 0.000 0.000 1.166 190 T CB -0.262 68.606 68.868 0.000 0.000 0.863 190 T HN 0.345 nan 8.240 nan 0.000 0.415 191 R N 0.317 120.817 120.500 0.000 0.000 2.117 191 R HA -0.040 4.312 4.340 0.020 0.000 0.243 191 R C 2.474 178.775 176.300 0.000 0.000 1.143 191 R CA 1.324 57.424 56.100 0.000 0.000 0.968 191 R CB -0.626 29.674 30.300 0.000 0.000 0.863 191 R HN 0.415 nan 8.270 nan 0.000 0.444 192 I N 0.986 121.556 120.570 0.000 0.000 2.113 192 I HA -0.298 3.884 4.170 0.020 0.000 0.238 192 I C 1.784 177.901 176.117 0.000 0.000 1.070 192 I CA 1.419 62.719 61.300 0.000 0.000 1.332 192 I CB -0.369 37.631 38.000 0.000 0.000 1.044 192 I HN 0.137 nan 8.210 nan 0.000 0.402 193 D N 0.682 121.082 120.400 0.000 0.000 2.133 193 D HA -0.206 4.445 4.640 0.020 0.000 0.195 193 D C 2.079 178.379 176.300 0.000 0.000 0.997 193 D CA 1.383 55.383 54.000 0.000 0.000 0.840 193 D CB -0.274 40.526 40.800 0.000 0.000 0.947 193 D HN 0.472 nan 8.370 nan 0.000 0.452 194 E N 0.641 120.841 120.200 0.000 0.000 2.047 194 E HA -0.104 4.258 4.350 0.020 0.000 0.191 194 E C 2.180 178.780 176.600 0.000 0.000 0.987 194 E CA 0.896 57.297 56.400 0.000 0.000 0.799 194 E CB -0.079 29.621 29.700 0.000 0.000 0.752 194 E HN 0.181 nan 8.360 nan 0.000 0.449 195 A N 1.376 124.196 122.820 0.000 0.000 1.978 195 A HA -0.258 4.074 4.320 0.020 0.000 0.220 195 A C 1.843 179.427 177.584 0.000 0.000 1.170 195 A CA 1.782 53.819 52.037 0.000 0.000 0.636 195 A CB -0.783 18.217 19.000 0.000 0.000 0.810 195 A HN 0.224 nan 8.150 nan 0.000 0.448 196 N N -1.067 117.633 118.700 0.000 0.000 2.058 196 N HA -0.203 4.548 4.740 0.020 0.000 0.191 196 N C 2.049 177.559 175.510 0.000 0.000 1.037 196 N CA 1.466 54.516 53.050 0.000 0.000 0.848 196 N CB -0.153 38.334 38.487 0.000 0.000 1.021 196 N HN 0.621 nan 8.380 nan 0.000 0.422 197 Q N 0.343 120.143 119.800 0.000 0.000 2.029 197 Q HA -0.234 4.118 4.340 0.020 0.000 0.209 197 Q C 2.127 178.127 176.000 0.000 0.000 0.999 197 Q CA 1.723 57.526 55.803 0.000 0.000 0.857 197 Q CB -0.042 28.697 28.738 0.000 0.000 0.926 197 Q HN 0.327 nan 8.270 nan 0.000 0.415 198 R N 0.015 120.515 120.500 0.000 0.000 2.148 198 R HA -0.239 4.113 4.340 0.020 0.000 0.230 198 R C 2.326 178.627 176.300 0.000 0.000 1.120 198 R CA 1.511 57.611 56.100 0.000 0.000 0.902 198 R CB -0.877 29.423 30.300 0.000 0.000 0.839 198 R HN 0.331 nan 8.270 nan 0.000 0.431 199 A N 0.352 123.172 122.820 0.000 0.000 1.985 199 A HA -0.291 4.041 4.320 0.020 0.000 0.223 199 A C 2.254 179.838 177.584 0.000 0.000 1.189 199 A CA 2.582 54.619 52.037 0.000 0.000 0.658 199 A CB -1.248 17.753 19.000 0.000 0.000 0.820 199 A HN 0.503 nan 8.150 nan 0.000 0.464 200 T N -0.721 113.833 114.554 0.000 0.000 2.812 200 T HA -0.081 4.281 4.350 0.020 0.000 0.264 200 T C 1.929 176.629 174.700 0.000 0.000 1.042 200 T CA 1.523 63.623 62.100 0.000 0.000 1.140 200 T CB -0.141 68.727 68.868 0.000 0.000 0.870 200 T HN 0.583 nan 8.240 nan 0.000 0.445 201 K N 0.950 121.350 120.400 0.000 0.000 2.025 201 K HA 0.085 4.417 4.320 0.020 0.000 0.207 201 K C 2.171 178.772 176.600 0.000 0.000 1.049 201 K CA 1.122 57.409 56.287 0.000 0.000 0.933 201 K CB -0.243 32.257 32.500 0.000 0.000 0.714 201 K HN 0.343 nan 8.250 nan 0.000 0.438 202 M N 0.805 120.405 119.600 0.000 0.000 2.706 202 M HA -0.128 4.363 4.480 0.020 0.000 0.251 202 M C 1.666 177.966 176.300 0.000 0.000 1.070 202 M CA 1.032 56.332 55.300 0.000 0.000 1.073 202 M CB -0.161 32.440 32.600 0.000 0.000 1.449 202 M HN 0.157 nan 8.290 nan 0.000 0.531 203 L N -1.123 120.100 121.223 0.000 0.000 2.357 203 L HA 0.214 4.566 4.340 0.020 0.000 0.211 203 L C 1.296 178.166 176.870 0.000 0.000 1.075 203 L CA -0.042 54.798 54.840 0.000 0.000 0.830 203 L CB 0.112 42.171 42.059 0.000 0.000 0.996 203 L HN 0.255 nan 8.230 nan 0.000 0.467 204 G N 0.000 108.800 108.800 0.000 0.000 0.000 204 G HA2 0.000 3.972 3.960 0.020 0.000 0.000 204 G HA3 0.000 3.972 3.960 0.020 0.000 0.000 204 G CA 0.000 45.100 45.100 0.000 0.000 0.000 204 G HN 0.000 nan 8.290 nan 0.000 0.000