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 3bee_1_A DATA FIRST_RESID 144 DATA SEQUENCE NAVTATQLAA KATTLYYLHK QAXTDEVSLL LEQALQLEPY NEAALSLIAN DATA SEQUENCE DHFISFRFQE AIDTWVLLLD SNDPNLDRVT IIESINKAKK L 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 144 N HA 0.000 nan 4.740 nan 0.000 0.220 144 N C 0.000 175.514 175.510 0.006 0.000 1.280 144 N CA 0.000 53.054 53.050 0.006 0.000 0.885 144 N CB 0.000 38.490 38.487 0.005 0.000 1.341 145 A N 1.022 123.845 122.820 0.006 0.000 2.448 145 A HA 0.590 4.910 4.320 0.001 0.000 0.239 145 A C 0.947 178.535 177.584 0.007 0.000 1.080 145 A CA 0.271 52.312 52.037 0.006 0.000 0.779 145 A CB -0.128 18.875 19.000 0.005 0.000 1.026 145 A HN 1.245 nan 8.150 nan 0.000 0.499 146 V N 1.703 121.621 119.914 0.007 0.000 2.788 146 V HA 0.183 4.303 4.120 0.001 0.000 0.307 146 V C 1.328 177.427 176.094 0.009 0.000 1.069 146 V CA 0.682 62.987 62.300 0.009 0.000 1.173 146 V CB 0.271 32.099 31.823 0.008 0.000 0.925 146 V HN 1.128 nan 8.190 nan 0.000 0.492 147 T N 2.068 116.629 114.554 0.011 0.000 2.874 147 T HA 0.554 4.905 4.350 0.001 0.000 0.281 147 T C 1.251 175.958 174.700 0.012 0.000 0.994 147 T CA -0.146 61.962 62.100 0.013 0.000 1.015 147 T CB 1.569 70.446 68.868 0.015 0.000 1.028 147 T HN 0.801 nan 8.240 nan 0.000 0.523 148 A N 1.112 123.940 122.820 0.013 0.000 1.940 148 A HA -0.037 4.283 4.320 0.001 0.000 0.219 148 A C 2.421 180.013 177.584 0.014 0.000 1.176 148 A CA 2.152 54.196 52.037 0.011 0.000 0.631 148 A CB -1.751 17.257 19.000 0.013 0.000 0.814 148 A HN 0.922 nan 8.150 nan 0.000 0.446 149 T N -0.139 114.427 114.554 0.019 0.000 2.821 149 T HA -0.142 4.208 4.350 0.001 0.000 0.267 149 T C 2.031 176.745 174.700 0.023 0.000 1.046 149 T CA 1.613 63.727 62.100 0.023 0.000 1.139 149 T CB -0.224 68.660 68.868 0.026 0.000 0.871 149 T HN 0.634 nan 8.240 nan 0.000 0.454 150 Q N 0.411 120.223 119.800 0.020 0.000 2.124 150 Q HA 0.028 4.368 4.340 0.001 0.000 0.202 150 Q C 2.351 178.363 176.000 0.020 0.000 0.977 150 Q CA 1.044 56.860 55.803 0.021 0.000 0.850 150 Q CB -0.382 28.367 28.738 0.018 0.000 0.901 150 Q HN 0.468 nan 8.270 nan 0.000 0.429 151 L N -0.035 121.197 121.223 0.014 0.000 2.046 151 L HA -0.185 4.156 4.340 0.001 0.000 0.208 151 L C 2.474 179.351 176.870 0.011 0.000 1.077 151 L CA 1.047 55.893 54.840 0.010 0.000 0.747 151 L CB -0.574 41.487 42.059 0.003 0.000 0.896 151 L HN 0.220 nan 8.230 nan 0.000 0.432 152 A N -0.177 122.650 122.820 0.012 0.000 1.969 152 A HA -0.067 4.254 4.320 0.001 0.000 0.218 152 A C 2.509 180.111 177.584 0.029 0.000 1.169 152 A CA 1.440 53.484 52.037 0.011 0.000 0.635 152 A CB -0.538 18.468 19.000 0.010 0.000 0.810 152 A HN 0.391 nan 8.150 nan 0.000 0.445 153 A N 0.156 122.998 122.820 0.037 0.000 1.898 153 A HA -0.133 4.187 4.320 0.001 0.000 0.216 153 A C 2.075 179.696 177.584 0.062 0.000 1.181 153 A CA 1.714 53.783 52.037 0.054 0.000 0.620 153 A CB -0.397 18.630 19.000 0.046 0.000 0.819 153 A HN 0.537 nan 8.150 nan 0.000 0.442 154 K N -0.129 120.299 120.400 0.046 0.000 2.063 154 K HA -0.097 4.223 4.320 0.001 0.000 0.208 154 K C 2.285 178.918 176.600 0.054 0.000 1.048 154 K CA 1.241 57.556 56.287 0.046 0.000 0.928 154 K CB -0.347 32.169 32.500 0.028 0.000 0.713 154 K HN 0.439 nan 8.250 nan 0.000 0.442 155 A N 0.942 123.787 122.820 0.041 0.000 1.898 155 A HA -0.144 4.177 4.320 0.001 0.000 0.216 155 A C 2.233 179.862 177.584 0.074 0.000 1.181 155 A CA 1.969 54.028 52.037 0.036 0.000 0.620 155 A CB -0.911 18.087 19.000 -0.003 0.000 0.819 155 A HN 0.253 nan 8.150 nan 0.000 0.442 156 T N -0.199 114.409 114.554 0.090 0.000 2.746 156 T HA -0.113 4.237 4.350 0.001 0.000 0.267 156 T C 2.030 176.887 174.700 0.263 0.000 1.039 156 T CA 1.914 64.117 62.100 0.171 0.000 1.142 156 T CB -0.562 68.422 68.868 0.194 0.000 0.866 156 T HN 0.550 nan 8.240 nan 0.000 0.444 157 T N 2.607 117.279 114.554 0.196 0.000 2.652 157 T HA -0.003 4.347 4.350 0.001 0.000 0.267 157 T C 1.997 176.840 174.700 0.239 0.000 1.039 157 T CA 1.024 63.244 62.100 0.200 0.000 1.153 157 T CB -0.546 68.406 68.868 0.141 0.000 0.863 157 T HN 0.244 nan 8.240 nan 0.000 0.428 158 L N -0.548 120.794 121.223 0.198 0.000 2.083 158 L HA -0.088 4.253 4.340 0.001 0.000 0.209 158 L C 2.307 179.313 176.870 0.228 0.000 1.083 158 L CA 1.367 56.328 54.840 0.202 0.000 0.752 158 L CB -0.599 41.490 42.059 0.050 0.000 0.899 158 L HN 0.260 nan 8.230 nan 0.000 0.433 159 Y N -0.215 120.098 120.300 0.021 0.000 2.060 159 Y HA -0.318 4.232 4.550 0.000 0.000 0.276 159 Y C 2.539 178.375 175.900 -0.107 0.000 1.127 159 Y CA 1.715 59.750 58.100 -0.109 0.000 1.104 159 Y CB -0.558 37.725 38.460 -0.295 0.000 0.983 159 Y HN -0.042 nan 8.280 nan 0.000 0.483 160 Y N -0.598 119.835 120.300 0.222 0.000 2.274 160 Y HA -0.168 4.382 4.550 0.001 0.000 0.290 160 Y C 2.077 177.955 175.900 -0.036 0.000 1.145 160 Y CA 1.258 59.409 58.100 0.085 0.000 1.203 160 Y CB -0.500 38.056 38.460 0.160 0.000 0.984 160 Y HN 0.183 nan 8.280 nan 0.000 0.533 161 L N -1.363 119.913 121.223 0.088 0.000 2.509 161 L HA -0.016 4.324 4.340 0.001 0.000 0.222 161 L C 0.417 177.013 176.870 -0.457 0.000 1.123 161 L CA 0.890 55.638 54.840 -0.154 0.000 0.856 161 L CB -0.105 41.849 42.059 -0.175 0.000 0.985 161 L HN 0.225 nan 8.230 nan 0.000 0.456 162 H N 0.108 119.147 119.070 -0.052 0.000 2.429 162 H HA 0.274 4.831 4.556 0.001 0.000 0.237 162 H C 0.004 175.237 175.328 -0.159 0.000 1.378 162 H CA -0.246 55.751 56.048 -0.085 0.000 1.170 162 H CB 0.233 29.958 29.762 -0.062 0.000 1.671 162 H HN 0.092 nan 8.280 nan 0.000 0.541 163 K N 0.786 121.120 120.400 -0.110 0.000 3.341 163 K HA -0.251 4.069 4.320 0.001 0.000 0.305 163 K C -0.109 176.317 176.600 -0.290 0.000 1.270 163 K CA 0.494 56.696 56.287 -0.142 0.000 0.897 163 K CB -1.027 31.422 32.500 -0.085 0.000 1.264 163 K HN 0.515 nan 8.250 nan 0.000 0.468 164 Q N -2.744 116.722 119.800 -0.556 0.000 2.451 164 Q HA -0.224 4.117 4.340 0.001 0.000 0.305 164 Q C -0.111 175.313 176.000 -0.961 0.000 1.345 164 Q CA 1.373 56.398 55.803 -1.296 0.000 0.854 164 Q CB -1.534 26.783 28.738 -0.701 0.000 1.162 164 Q HN 0.619 nan 8.270 nan 0.000 0.440 168 D N 0.424 120.811 120.400 -0.023 0.000 2.158 168 D HA -0.118 4.523 4.640 0.001 0.000 0.197 168 D C 1.654 177.940 176.300 -0.023 0.000 0.995 168 D CA 1.892 55.878 54.000 -0.023 0.000 0.846 168 D CB -0.024 40.763 40.800 -0.023 0.000 0.941 168 D HN 0.789 nan 8.370 nan 0.000 0.456 169 E N 0.350 120.534 120.200 -0.026 0.000 2.051 169 E HA -0.138 4.213 4.350 0.001 0.000 0.192 169 E C 2.109 178.698 176.600 -0.019 0.000 0.991 169 E CA 0.803 57.187 56.400 -0.027 0.000 0.799 169 E CB 0.159 29.836 29.700 -0.039 0.000 0.748 169 E HN 0.012 nan 8.360 nan 0.000 0.449 170 V N 0.722 120.630 119.914 -0.011 0.000 2.295 170 V HA -0.252 3.869 4.120 0.001 0.000 0.246 170 V C 2.400 178.481 176.094 -0.022 0.000 1.049 170 V CA 1.970 64.269 62.300 -0.000 0.000 1.024 170 V CB -0.482 31.365 31.823 0.041 0.000 0.648 170 V HN 0.261 nan 8.190 nan 0.000 0.447 171 S N 0.104 115.788 115.700 -0.026 0.000 2.356 171 S HA -0.185 4.286 4.470 0.001 0.000 0.223 171 S C 1.889 176.468 174.600 -0.035 0.000 1.032 171 S CA 1.675 59.852 58.200 -0.039 0.000 1.005 171 S CB -0.462 62.716 63.200 -0.036 0.000 0.867 171 S HN 0.419 nan 8.310 nan 0.000 0.449 172 L N 1.881 123.087 121.223 -0.027 0.000 2.017 172 L HA -0.003 4.338 4.340 0.001 0.000 0.208 172 L C 2.016 178.872 176.870 -0.023 0.000 1.073 172 L CA 1.539 56.364 54.840 -0.024 0.000 0.745 172 L CB -0.728 41.319 42.059 -0.020 0.000 0.894 172 L HN 0.268 nan 8.230 nan 0.000 0.432 173 L N -1.362 119.849 121.223 -0.020 0.000 2.042 173 L HA -0.275 4.066 4.340 0.001 0.000 0.210 173 L C 2.498 179.355 176.870 -0.022 0.000 1.076 173 L CA 1.416 56.247 54.840 -0.016 0.000 0.749 173 L CB -0.553 41.500 42.059 -0.009 0.000 0.893 173 L HN 0.307 nan 8.230 nan 0.000 0.432 174 L N -0.755 120.448 121.223 -0.034 0.000 2.017 174 L HA -0.223 4.117 4.340 0.001 0.000 0.208 174 L C 2.537 179.380 176.870 -0.044 0.000 1.073 174 L CA 1.333 56.146 54.840 -0.046 0.000 0.745 174 L CB -0.554 41.463 42.059 -0.070 0.000 0.894 174 L HN 0.274 nan 8.230 nan 0.000 0.432 175 E N -0.443 119.732 120.200 -0.041 0.000 2.097 175 E HA -0.257 4.093 4.350 0.001 0.000 0.196 175 E C 2.324 178.904 176.600 -0.033 0.000 1.000 175 E CA 1.116 57.493 56.400 -0.039 0.000 0.804 175 E CB 0.014 29.694 29.700 -0.034 0.000 0.740 175 E HN 0.452 nan 8.360 nan 0.000 0.454 176 Q N -0.255 119.529 119.800 -0.025 0.000 2.123 176 Q HA -0.054 4.286 4.340 0.001 0.000 0.199 176 Q C 2.220 178.210 176.000 -0.017 0.000 0.966 176 Q CA 1.118 56.910 55.803 -0.019 0.000 0.845 176 Q CB -0.303 28.427 28.738 -0.014 0.000 0.907 176 Q HN 0.246 nan 8.270 nan 0.000 0.439 177 A N 1.192 124.001 122.820 -0.017 0.000 1.892 177 A HA -0.169 4.151 4.320 0.001 0.000 0.218 177 A C 2.179 179.751 177.584 -0.020 0.000 1.188 177 A CA 1.365 53.394 52.037 -0.013 0.000 0.631 177 A CB -0.796 18.196 19.000 -0.013 0.000 0.822 177 A HN 0.336 nan 8.150 nan 0.000 0.447 178 L N -1.087 120.115 121.223 -0.036 0.000 2.395 178 L HA -0.130 4.210 4.340 0.001 0.000 0.218 178 L C 2.676 179.515 176.870 -0.051 0.000 1.130 178 L CA 1.148 55.954 54.840 -0.056 0.000 0.826 178 L CB -0.333 41.678 42.059 -0.079 0.000 0.941 178 L HN 0.486 nan 8.230 nan 0.000 0.451 179 Q N 0.834 120.614 119.800 -0.035 0.000 2.079 179 Q HA -0.143 4.197 4.340 0.001 0.000 0.200 179 Q C 2.127 178.119 176.000 -0.013 0.000 0.974 179 Q CA 1.714 57.502 55.803 -0.025 0.000 0.840 179 Q CB -0.148 28.579 28.738 -0.019 0.000 0.898 179 Q HN 0.455 nan 8.270 nan 0.000 0.430 180 L N -0.403 120.815 121.223 -0.008 0.000 2.044 180 L HA 0.014 4.354 4.340 0.001 0.000 0.205 180 L C 0.333 177.210 176.870 0.011 0.000 1.075 180 L CA 1.035 55.877 54.840 0.003 0.000 0.747 180 L CB -0.003 42.059 42.059 0.005 0.000 0.903 180 L HN 0.152 nan 8.230 nan 0.000 0.435 181 E N -1.040 119.165 120.200 0.008 0.000 2.460 181 E HA 0.162 4.513 4.350 0.001 0.000 0.249 181 E C -1.973 174.627 176.600 -0.000 0.000 0.962 181 E CA -1.529 54.888 56.400 0.028 0.000 0.787 181 E CB 1.697 31.421 29.700 0.041 0.000 1.341 181 E HN -0.053 nan 8.360 nan 0.000 0.407 182 P HA -0.156 nan 4.420 nan 0.000 0.221 182 P C -0.068 176.986 177.300 -0.410 0.000 1.145 182 P CA 1.233 64.211 63.100 -0.205 0.000 0.795 182 P CB 0.087 31.662 31.700 -0.209 0.000 0.775 183 Y N -2.187 118.123 120.300 0.016 0.000 2.720 183 Y HA 0.192 4.742 4.550 0.001 0.000 0.268 183 Y C 0.865 176.780 175.900 0.025 0.000 1.142 183 Y CA -0.889 57.225 58.100 0.023 0.000 1.193 183 Y CB -0.637 37.838 38.460 0.025 0.000 1.176 183 Y HN -0.088 nan 8.280 nan 0.000 0.542 184 N N 2.301 121.050 118.700 0.081 0.000 2.411 184 N HA -0.124 4.617 4.740 0.001 0.000 0.261 184 N C 1.191 176.744 175.510 0.071 0.000 1.248 184 N CA 0.508 53.597 53.050 0.066 0.000 0.885 184 N CB 0.817 39.322 38.487 0.029 0.000 1.062 184 N HN 0.588 nan 8.380 nan 0.000 0.471 185 E N 3.855 124.103 120.200 0.080 0.000 2.047 185 E HA -0.161 4.190 4.350 0.001 0.000 0.191 185 E C 1.695 178.339 176.600 0.074 0.000 0.987 185 E CA 1.249 57.702 56.400 0.088 0.000 0.799 185 E CB -0.098 29.649 29.700 0.078 0.000 0.752 185 E HN 0.760 nan 8.360 nan 0.000 0.449 186 A N 1.164 124.018 122.820 0.056 0.000 1.908 186 A HA -0.194 4.127 4.320 0.001 0.000 0.218 186 A C 2.361 179.963 177.584 0.029 0.000 1.181 186 A CA 2.134 54.200 52.037 0.048 0.000 0.627 186 A CB -0.868 18.157 19.000 0.042 0.000 0.818 186 A HN 0.430 nan 8.150 nan 0.000 0.445 187 A N -0.497 122.331 122.820 0.012 0.000 1.854 187 A HA 0.063 4.383 4.320 0.001 0.000 0.214 187 A C 2.164 179.725 177.584 -0.039 0.000 1.192 187 A CA 1.353 53.377 52.037 -0.022 0.000 0.611 187 A CB -0.609 18.375 19.000 -0.026 0.000 0.832 187 A HN 0.444 nan 8.150 nan 0.000 0.442 188 L N -0.286 120.930 121.223 -0.011 0.000 2.141 188 L HA -0.141 4.199 4.340 0.001 0.000 0.209 188 L C 2.919 179.781 176.870 -0.013 0.000 1.094 188 L CA 1.425 56.254 54.840 -0.018 0.000 0.763 188 L CB -0.363 41.714 42.059 0.031 0.000 0.908 188 L HN 0.551 nan 8.230 nan 0.000 0.437 189 S N 0.283 116.017 115.700 0.057 0.000 2.368 189 S HA -0.187 4.283 4.470 0.001 0.000 0.224 189 S C 1.969 176.591 174.600 0.037 0.000 1.029 189 S CA 1.063 59.338 58.200 0.126 0.000 0.988 189 S CB -0.169 63.133 63.200 0.170 0.000 0.838 189 S HN 0.280 nan 8.310 nan 0.000 0.462 190 L N 1.645 122.847 121.223 -0.035 0.000 2.012 190 L HA 0.053 4.393 4.340 0.001 0.000 0.210 190 L C 2.130 178.822 176.870 -0.297 0.000 1.073 190 L CA 1.736 56.474 54.840 -0.169 0.000 0.748 190 L CB -0.692 41.234 42.059 -0.222 0.000 0.891 190 L HN 0.431 nan 8.230 nan 0.000 0.431 191 I N -0.619 119.797 120.570 -0.256 0.000 2.163 191 I HA -0.332 3.839 4.170 0.001 0.000 0.243 191 I C 2.591 178.495 176.117 -0.354 0.000 1.085 191 I CA 1.325 62.431 61.300 -0.323 0.000 1.347 191 I CB -0.665 37.204 38.000 -0.218 0.000 1.044 191 I HN 0.361 nan 8.210 nan 0.000 0.408 192 A N 0.886 123.516 122.820 -0.316 0.000 1.883 192 A HA -0.232 4.089 4.320 0.001 0.000 0.217 192 A C 2.069 179.427 177.584 -0.376 0.000 1.186 192 A CA 2.115 53.810 52.037 -0.570 0.000 0.624 192 A CB -0.718 17.472 19.000 -1.351 0.000 0.822 192 A HN 0.416 nan 8.150 nan 0.000 0.444 193 N N 0.057 118.685 118.700 -0.120 0.000 2.120 193 N HA -0.148 4.592 4.740 0.001 0.000 0.188 193 N C 1.483 177.063 175.510 0.116 0.000 1.024 193 N CA 1.659 54.787 53.050 0.130 0.000 0.852 193 N CB -0.564 38.045 38.487 0.204 0.000 1.003 193 N HN 0.672 nan 8.380 nan 0.000 0.424 194 D N 0.050 120.378 120.400 -0.120 0.000 2.104 194 D HA -0.172 4.469 4.640 0.001 0.000 0.194 194 D C 1.740 178.025 176.300 -0.026 0.000 0.994 194 D CA 1.269 55.210 54.000 -0.099 0.000 0.830 194 D CB -0.024 40.576 40.800 -0.334 0.000 0.959 194 D HN 0.264 nan 8.370 nan 0.000 0.452 195 H N -0.724 118.313 119.070 -0.056 0.000 2.289 195 H HA -0.162 4.395 4.556 0.001 0.000 0.296 195 H C 2.050 177.359 175.328 -0.033 0.000 1.091 195 H CA 1.476 57.478 56.048 -0.078 0.000 1.274 195 H CB -1.035 28.635 29.762 -0.153 0.000 1.364 195 H HN 0.305 nan 8.280 nan 0.000 0.490 196 F N 1.064 121.045 119.950 0.051 0.000 2.069 196 F HA -0.179 4.347 4.527 -0.000 0.000 0.298 196 F C 2.610 178.516 175.800 0.177 0.000 1.113 196 F CA 1.167 59.252 58.000 0.141 0.000 1.214 196 F CB -0.553 38.654 39.000 0.344 0.000 0.978 196 F HN -0.019 nan 8.300 nan 0.000 0.474 197 I N -0.390 120.454 120.570 0.457 0.000 2.248 197 I HA -0.344 3.826 4.170 0.001 0.000 0.248 197 I C 1.935 178.189 176.117 0.228 0.000 1.107 197 I CA 1.631 63.163 61.300 0.387 0.000 1.373 197 I CB -0.537 37.675 38.000 0.353 0.000 1.055 197 I HN 0.084 nan 8.210 nan 0.000 0.418 198 S N -0.026 115.742 115.700 0.113 0.000 2.593 198 S HA 0.077 4.547 4.470 0.001 0.000 0.217 198 S C 0.376 174.964 174.600 -0.019 0.000 0.966 198 S CA -0.173 58.034 58.200 0.011 0.000 0.914 198 S CB -0.047 63.162 63.200 0.015 0.000 0.776 198 S HN 0.401 nan 8.310 nan 0.000 0.523 199 F N 0.739 120.348 119.950 -0.569 0.000 2.953 199 F HA -0.201 4.326 4.527 0.000 0.000 0.292 199 F C 0.506 175.679 175.800 -1.045 0.000 0.747 199 F CA 0.242 57.566 58.000 -1.126 0.000 1.222 199 F CB -1.948 36.742 39.000 -0.517 0.000 1.457 199 F HN 0.236 nan 8.300 nan 0.000 0.383 200 R N 0.374 120.583 120.500 -0.486 0.000 3.701 200 R HA 0.242 4.582 4.340 0.001 0.000 0.210 200 R C 0.954 177.081 176.300 -0.288 0.000 1.598 200 R CA -0.319 55.606 56.100 -0.291 0.000 1.427 200 R CB -0.419 29.815 30.300 -0.110 0.000 1.339 200 R HN 0.063 nan 8.270 nan 0.000 0.720 201 F N 0.640 120.564 119.950 -0.043 0.000 2.186 201 F HA -0.168 4.360 4.527 0.002 0.000 0.299 201 F C 2.630 178.439 175.800 0.015 0.000 1.090 201 F CA 1.010 59.001 58.000 -0.015 0.000 1.307 201 F CB -0.221 38.740 39.000 -0.065 0.000 1.019 201 F HN 0.320 nan 8.300 nan 0.000 0.489 202 Q N 0.912 120.784 119.800 0.120 0.000 2.050 202 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 202 Q C 1.896 177.867 176.000 -0.048 0.000 0.980 202 Q CA 2.079 57.912 55.803 0.050 0.000 0.840 202 Q CB -0.323 28.424 28.738 0.016 0.000 0.898 202 Q HN 0.481 nan 8.270 nan 0.000 0.424 203 E N -0.224 119.858 120.200 -0.198 0.000 2.106 203 E HA -0.159 4.192 4.350 0.001 0.000 0.192 203 E C 1.936 178.287 176.600 -0.415 0.000 0.984 203 E CA 0.792 56.927 56.400 -0.441 0.000 0.806 203 E CB -0.250 28.903 29.700 -0.911 0.000 0.750 203 E HN 0.512 nan 8.360 nan 0.000 0.458 204 A N 1.389 124.057 122.820 -0.254 0.000 1.883 204 A HA -0.215 4.105 4.320 0.001 0.000 0.217 204 A C 2.201 179.618 177.584 -0.278 0.000 1.186 204 A CA 1.318 53.162 52.037 -0.322 0.000 0.624 204 A CB -0.682 18.240 19.000 -0.130 0.000 0.822 204 A HN 0.150 nan 8.150 nan 0.000 0.444 205 I N -0.115 120.525 120.570 0.118 0.000 2.179 205 I HA -0.257 3.914 4.170 0.001 0.000 0.242 205 I C 1.900 178.120 176.117 0.173 0.000 1.088 205 I CA 1.569 63.054 61.300 0.307 0.000 1.357 205 I CB -0.565 37.594 38.000 0.265 0.000 1.051 205 I HN 0.246 nan 8.210 nan 0.000 0.409 206 D N 0.503 120.931 120.400 0.047 0.000 2.149 206 D HA -0.151 4.489 4.640 0.001 0.000 0.198 206 D C 2.227 178.544 176.300 0.028 0.000 0.990 206 D CA 1.707 55.722 54.000 0.026 0.000 0.839 206 D CB -0.395 40.384 40.800 -0.035 0.000 0.948 206 D HN 0.320 nan 8.370 nan 0.000 0.460 207 T N -0.089 114.439 114.554 -0.044 0.000 2.812 207 T HA -0.123 4.227 4.350 0.001 0.000 0.264 207 T C 1.717 176.438 174.700 0.035 0.000 1.042 207 T CA 0.555 62.619 62.100 -0.060 0.000 1.140 207 T CB -0.161 68.609 68.868 -0.163 0.000 0.870 207 T HN 0.236 nan 8.240 nan 0.000 0.445 208 W N 1.195 122.547 121.300 0.086 0.000 2.388 208 W HA 0.026 4.686 4.660 0.001 0.000 0.294 208 W C 2.307 178.867 176.519 0.069 0.000 1.212 208 W CA -0.049 57.339 57.345 0.073 0.000 1.271 208 W CB -1.248 28.251 29.460 0.066 0.000 1.126 208 W HN 0.103 nan 8.180 nan 0.000 0.535 209 V N 0.428 120.513 119.914 0.284 0.000 2.427 209 V HA -0.269 3.851 4.120 0.001 0.000 0.248 209 V C 2.215 178.409 176.094 0.168 0.000 1.051 209 V CA 1.423 63.835 62.300 0.187 0.000 1.048 209 V CB -1.152 30.756 31.823 0.142 0.000 0.666 209 V HN 0.015 nan 8.190 nan 0.000 0.456 210 L N -0.140 121.186 121.223 0.171 0.000 2.017 210 L HA -0.136 4.205 4.340 0.001 0.000 0.208 210 L C 2.218 179.274 176.870 0.311 0.000 1.073 210 L CA 1.876 56.842 54.840 0.210 0.000 0.745 210 L CB -0.659 41.478 42.059 0.131 0.000 0.894 210 L HN 0.292 nan 8.230 nan 0.000 0.432 211 L N -0.617 120.764 121.223 0.264 0.000 2.079 211 L HA -0.205 4.135 4.340 0.001 0.000 0.210 211 L C 2.260 179.254 176.870 0.207 0.000 1.081 211 L CA 1.807 56.818 54.840 0.285 0.000 0.752 211 L CB -0.738 41.479 42.059 0.264 0.000 0.896 211 L HN 0.313 nan 8.230 nan 0.000 0.433 212 L N -0.692 120.627 121.223 0.160 0.000 2.265 212 L HA -0.195 4.145 4.340 0.001 0.000 0.215 212 L C 1.812 178.691 176.870 0.016 0.000 1.117 212 L CA 1.143 56.031 54.840 0.080 0.000 0.782 212 L CB -0.627 41.477 42.059 0.075 0.000 0.914 212 L HN 0.294 nan 8.230 nan 0.000 0.441 213 D N -0.465 119.937 120.400 0.005 0.000 2.363 213 D HA -0.059 4.581 4.640 0.001 0.000 0.220 213 D C 1.107 177.168 176.300 -0.398 0.000 0.994 213 D CA 0.115 54.028 54.000 -0.146 0.000 0.890 213 D CB 0.142 40.885 40.800 -0.095 0.000 0.906 213 D HN 0.022 nan 8.370 nan 0.000 0.530 214 S N -0.150 115.353 115.700 -0.330 0.000 2.573 214 S HA -0.073 4.397 4.470 0.001 0.000 0.297 214 S C 0.984 175.470 174.600 -0.190 0.000 1.280 214 S CA -0.174 57.848 58.200 -0.296 0.000 1.061 214 S CB 0.303 63.485 63.200 -0.030 0.000 0.812 214 S HN 0.127 nan 8.310 nan 0.000 0.500 215 N N 2.281 120.878 118.700 -0.171 0.000 2.322 215 N HA 0.108 4.849 4.740 0.001 0.000 0.194 215 N C -0.687 174.793 175.510 -0.049 0.000 1.126 215 N CA -0.027 52.963 53.050 -0.099 0.000 0.845 215 N CB 0.032 38.464 38.487 -0.092 0.000 0.976 215 N HN 0.624 nan 8.380 nan 0.000 0.475 216 D N 0.690 121.070 120.400 -0.032 0.000 2.346 216 D HA 0.089 4.729 4.640 0.001 0.000 0.260 216 D C -1.554 174.741 176.300 -0.009 0.000 1.252 216 D CA -1.774 52.222 54.000 -0.007 0.000 0.895 216 D CB 1.311 42.119 40.800 0.014 0.000 1.097 216 D HN 0.057 nan 8.370 nan 0.000 0.489 217 P HA -0.078 nan 4.420 nan 0.000 0.220 217 P C 0.593 177.890 177.300 -0.006 0.000 1.148 217 P CA 0.702 63.796 63.100 -0.009 0.000 0.803 217 P CB 0.276 31.972 31.700 -0.008 0.000 0.782 218 N N -0.707 117.992 118.700 -0.001 0.000 2.467 218 N HA -0.005 4.735 4.740 0.001 0.000 0.184 218 N C 0.594 176.106 175.510 0.003 0.000 1.106 218 N CA 0.010 53.060 53.050 0.001 0.000 0.892 218 N CB -0.487 38.003 38.487 0.004 0.000 0.969 218 N HN 0.167 nan 8.380 nan 0.000 0.454 219 L N 2.313 123.540 121.223 0.006 0.000 2.601 219 L HA -0.073 4.267 4.340 0.001 0.000 0.277 219 L C 0.312 177.182 176.870 -0.000 0.000 1.219 219 L CA 0.292 55.139 54.840 0.012 0.000 0.915 219 L CB 0.220 42.290 42.059 0.018 0.000 1.160 219 L HN -0.058 nan 8.230 nan 0.000 0.494 220 D N 4.531 124.929 120.400 -0.003 0.000 2.508 220 D HA 0.069 4.709 4.640 0.001 0.000 0.224 220 D C 1.256 177.535 176.300 -0.035 0.000 1.171 220 D CA 0.203 54.190 54.000 -0.021 0.000 1.006 220 D CB 0.232 41.016 40.800 -0.027 0.000 1.073 220 D HN 0.567 nan 8.370 nan 0.000 0.513 221 R N 1.297 121.779 120.500 -0.031 0.000 2.096 221 R HA -0.084 4.257 4.340 0.001 0.000 0.235 221 R C 2.030 178.291 176.300 -0.066 0.000 1.127 221 R CA 0.796 56.873 56.100 -0.038 0.000 0.968 221 R CB 0.076 30.361 30.300 -0.025 0.000 0.861 221 R HN 0.275 nan 8.270 nan 0.000 0.440 222 V N 0.391 120.267 119.914 -0.063 0.000 2.287 222 V HA -0.291 3.830 4.120 0.001 0.000 0.248 222 V C 2.100 178.125 176.094 -0.114 0.000 1.053 222 V CA 2.343 64.598 62.300 -0.076 0.000 1.027 222 V CB -0.605 31.183 31.823 -0.059 0.000 0.646 222 V HN 0.415 nan 8.190 nan 0.000 0.447 223 T N 0.040 114.522 114.554 -0.121 0.000 2.777 223 T HA -0.072 4.279 4.350 0.001 0.000 0.266 223 T C 1.829 176.361 174.700 -0.280 0.000 1.040 223 T CA 1.598 63.596 62.100 -0.170 0.000 1.141 223 T CB -0.268 68.520 68.868 -0.134 0.000 0.868 223 T HN 0.333 nan 8.240 nan 0.000 0.444 224 I N 0.627 121.037 120.570 -0.267 0.000 2.163 224 I HA -0.145 4.026 4.170 0.001 0.000 0.243 224 I C 2.165 178.019 176.117 -0.438 0.000 1.085 224 I CA 1.435 62.481 61.300 -0.423 0.000 1.347 224 I CB -0.349 37.536 38.000 -0.192 0.000 1.044 224 I HN 0.216 nan 8.210 nan 0.000 0.408 225 I N 0.304 120.732 120.570 -0.236 0.000 2.439 225 I HA -0.219 3.951 4.170 0.001 0.000 0.251 225 I C 2.319 178.319 176.117 -0.195 0.000 1.139 225 I CA 1.159 62.358 61.300 -0.169 0.000 1.438 225 I CB -0.345 37.600 38.000 -0.091 0.000 1.085 225 I HN 0.223 nan 8.210 nan 0.000 0.427 226 E N 0.541 120.609 120.200 -0.219 0.000 2.110 226 E HA -0.171 4.179 4.350 0.001 0.000 0.193 226 E C 2.323 178.747 176.600 -0.293 0.000 0.988 226 E CA 1.517 57.793 56.400 -0.207 0.000 0.804 226 E CB -0.038 29.555 29.700 -0.177 0.000 0.745 226 E HN 0.370 nan 8.360 nan 0.000 0.458 227 S N 0.837 116.226 115.700 -0.518 0.000 2.356 227 S HA -0.148 4.322 4.470 0.001 0.000 0.223 227 S C 2.039 176.300 174.600 -0.564 0.000 1.032 227 S CA 0.844 58.549 58.200 -0.825 0.000 1.005 227 S CB -0.192 61.963 63.200 -1.743 0.000 0.867 227 S HN 0.198 nan 8.310 nan 0.000 0.449 228 I N 1.999 122.319 120.570 -0.416 0.000 2.163 228 I HA -0.232 3.938 4.170 0.001 0.000 0.243 228 I C 2.473 178.612 176.117 0.036 0.000 1.085 228 I CA 1.081 62.391 61.300 0.016 0.000 1.347 228 I CB -0.392 37.637 38.000 0.048 0.000 1.044 228 I HN 0.357 nan 8.210 nan 0.000 0.408 229 N N 0.642 119.312 118.700 -0.050 0.000 2.120 229 N HA -0.230 4.510 4.740 0.001 0.000 0.188 229 N C 1.919 177.418 175.510 -0.019 0.000 1.024 229 N CA 1.253 54.285 53.050 -0.030 0.000 0.852 229 N CB 0.013 38.468 38.487 -0.053 0.000 1.003 229 N HN 0.310 nan 8.380 nan 0.000 0.424 230 K N 0.998 121.383 120.400 -0.025 0.000 2.009 230 K HA -0.136 4.185 4.320 0.001 0.000 0.210 230 K C 2.061 178.693 176.600 0.054 0.000 1.049 230 K CA 1.478 57.776 56.287 0.019 0.000 0.929 230 K CB -0.159 32.362 32.500 0.035 0.000 0.714 230 K HN 0.093 nan 8.250 nan 0.000 0.440 231 A N 1.541 124.503 122.820 0.238 0.000 1.892 231 A HA -0.276 4.045 4.320 0.001 0.000 0.218 231 A C 2.059 179.623 177.584 -0.033 0.000 1.188 231 A CA 2.192 54.367 52.037 0.230 0.000 0.631 231 A CB -0.643 18.758 19.000 0.668 0.000 0.822 231 A HN 0.447 nan 8.150 nan 0.000 0.447 232 K N -0.172 120.257 120.400 0.047 0.000 2.063 232 K HA -0.178 4.142 4.320 0.001 0.000 0.208 232 K C 1.886 178.446 176.600 -0.066 0.000 1.048 232 K CA 1.875 58.168 56.287 0.011 0.000 0.928 232 K CB -0.177 32.341 32.500 0.030 0.000 0.713 232 K HN 0.454 nan 8.250 nan 0.000 0.442 233 K N 0.060 120.402 120.400 -0.097 0.000 2.365 233 K HA 0.029 4.349 4.320 0.001 0.000 0.199 233 K C 0.588 177.061 176.600 -0.211 0.000 1.045 233 K CA 0.308 56.524 56.287 -0.120 0.000 0.962 233 K CB 0.077 32.521 32.500 -0.093 0.000 0.759 233 K HN 0.132 nan 8.250 nan 0.000 0.469 234 L N 0.000 120.984 121.223 -0.398 0.000 2.949 234 L HA 0.000 4.340 4.340 0.001 0.000 0.249 234 L CA 0.000 54.455 54.840 -0.641 0.000 0.813 234 L CB 0.000 41.212 42.059 -1.411 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502