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 2g3k_1_E DATA FIRST_RESID 148 DATA SEQUENCE FNAKYVAEAT GNFITVXDAL KLNYNAKDQL HPLLAELLIS INRVTRDDFE DATA SEQUENCE NRSKLIDWIV RINKLSIGDT LTETQIRELL FDLELAYKSF YALL 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 148 F HA 0.000 nan 4.527 nan 0.000 0.279 148 F C 0.000 175.791 175.800 -0.015 0.000 0.967 148 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 148 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 149 N N 2.406 121.191 118.700 0.142 0.000 2.416 149 N HA 0.245 4.985 4.740 0.000 0.000 0.265 149 N C 0.835 176.362 175.510 0.028 0.000 1.195 149 N CA 0.783 53.830 53.050 -0.006 0.000 0.943 149 N CB 1.696 40.062 38.487 -0.202 0.000 1.115 149 N HN 0.840 nan 8.380 nan 0.000 0.481 150 A N 5.256 128.074 122.820 -0.003 0.000 1.892 150 A HA -0.219 4.101 4.320 0.000 0.000 0.218 150 A C 2.141 179.738 177.584 0.022 0.000 1.188 150 A CA 1.708 53.752 52.037 0.012 0.000 0.631 150 A CB -0.435 18.559 19.000 -0.010 0.000 0.822 150 A HN 0.814 nan 8.150 nan 0.000 0.447 151 K N -1.361 119.022 120.400 -0.029 0.000 2.002 151 K HA -0.151 4.169 4.320 0.000 0.000 0.209 151 K C 1.899 178.590 176.600 0.151 0.000 1.048 151 K CA 1.764 58.057 56.287 0.010 0.000 0.930 151 K CB -0.416 32.041 32.500 -0.073 0.000 0.714 151 K HN 0.675 nan 8.250 nan 0.000 0.438 152 Y N 0.154 120.503 120.300 0.081 0.000 2.165 152 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 152 Y C 2.335 178.322 175.900 0.146 0.000 1.155 152 Y CA 0.533 58.696 58.100 0.103 0.000 1.164 152 Y CB -0.126 38.403 38.460 0.116 0.000 0.978 152 Y HN -0.087 nan 8.280 nan 0.000 0.513 153 V N 0.291 120.395 119.914 0.316 0.000 2.231 153 V HA -0.427 3.693 4.120 0.000 0.000 0.248 153 V C 2.576 178.800 176.094 0.216 0.000 1.054 153 V CA 2.014 64.460 62.300 0.243 0.000 1.015 153 V CB -1.319 30.556 31.823 0.087 0.000 0.638 153 V HN 0.521 nan 8.190 nan 0.000 0.444 154 A N -0.793 122.117 122.820 0.149 0.000 1.917 154 A HA -0.327 3.993 4.320 0.000 0.000 0.219 154 A C 2.180 179.847 177.584 0.138 0.000 1.182 154 A CA 2.352 54.461 52.037 0.120 0.000 0.633 154 A CB -0.644 18.405 19.000 0.083 0.000 0.819 154 A HN 0.638 nan 8.150 nan 0.000 0.448 155 E N -0.373 119.915 120.200 0.147 0.000 2.049 155 E HA -0.142 4.208 4.350 0.000 0.000 0.198 155 E C 2.241 178.905 176.600 0.106 0.000 1.007 155 E CA 1.514 57.983 56.400 0.115 0.000 0.809 155 E CB -0.360 29.411 29.700 0.119 0.000 0.749 155 E HN 0.566 nan 8.360 nan 0.000 0.450 156 A N 0.086 122.998 122.820 0.153 0.000 1.859 156 A HA -0.305 4.015 4.320 0.000 0.000 0.218 156 A C 2.408 180.135 177.584 0.237 0.000 1.209 156 A CA 2.794 54.904 52.037 0.121 0.000 0.639 156 A CB -1.516 17.619 19.000 0.224 0.000 0.835 156 A HN 0.405 nan 8.150 nan 0.000 0.450 157 T N -0.141 114.648 114.554 0.391 0.000 2.564 157 T HA -0.259 4.091 4.350 0.000 0.000 0.264 157 T C 1.950 176.782 174.700 0.220 0.000 1.100 157 T CA 2.366 64.692 62.100 0.377 0.000 1.171 157 T CB -1.274 67.760 68.868 0.277 0.000 0.863 157 T HN 0.727 nan 8.240 nan 0.000 0.430 158 G N 2.309 111.192 108.800 0.139 0.000 2.491 158 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 158 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 158 G C 1.631 176.551 174.900 0.034 0.000 1.180 158 G CA 1.208 46.352 45.100 0.073 0.000 0.774 158 G HN 0.436 nan 8.290 nan 0.000 0.562 159 N N 0.327 119.028 118.700 0.003 0.000 2.104 159 N HA -0.075 4.665 4.740 0.000 0.000 0.190 159 N C 1.896 177.338 175.510 -0.113 0.000 1.024 159 N CA 0.806 53.807 53.050 -0.082 0.000 0.853 159 N CB -0.567 37.825 38.487 -0.159 0.000 1.008 159 N HN 0.426 nan 8.380 nan 0.000 0.424 160 F N 1.125 120.990 119.950 -0.141 0.000 2.069 160 F HA -0.091 4.436 4.527 0.000 0.000 0.298 160 F C 2.198 177.836 175.800 -0.269 0.000 1.113 160 F CA 0.882 58.743 58.000 -0.231 0.000 1.214 160 F CB -0.190 38.610 39.000 -0.334 0.000 0.978 160 F HN -0.031 nan 8.300 nan 0.000 0.474 161 I N -0.753 119.800 120.570 -0.028 0.000 2.361 161 I HA -0.281 3.889 4.170 0.000 0.000 0.251 161 I C 2.149 178.233 176.117 -0.055 0.000 1.133 161 I CA 1.363 62.606 61.300 -0.095 0.000 1.413 161 I CB -0.623 37.338 38.000 -0.064 0.000 1.073 161 I HN 0.150 nan 8.210 nan 0.000 0.424 162 T N 0.516 115.050 114.554 -0.034 0.000 2.708 162 T HA -0.052 4.298 4.350 0.000 0.000 0.266 162 T C 1.177 175.857 174.700 -0.033 0.000 1.037 162 T CA 0.610 62.695 62.100 -0.025 0.000 1.146 162 T CB -0.328 68.528 68.868 -0.020 0.000 0.865 162 T HN -0.004 nan 8.240 nan 0.000 0.435 166 A N 1.410 124.171 122.820 -0.099 0.000 1.940 166 A HA -0.089 4.231 4.320 0.000 0.000 0.219 166 A C 2.227 179.660 177.584 -0.252 0.000 1.176 166 A CA 1.289 53.260 52.037 -0.110 0.000 0.631 166 A CB -0.699 18.381 19.000 0.133 0.000 0.814 166 A HN 0.264 nan 8.150 nan 0.000 0.446 167 L N -1.017 120.116 121.223 -0.150 0.000 2.072 167 L HA -0.135 4.205 4.340 0.000 0.000 0.205 167 L C 2.382 179.154 176.870 -0.164 0.000 1.079 167 L CA 1.478 56.235 54.840 -0.138 0.000 0.752 167 L CB -0.410 41.583 42.059 -0.112 0.000 0.906 167 L HN 0.326 nan 8.230 nan 0.000 0.436 168 K N 0.123 120.426 120.400 -0.161 0.000 2.442 168 K HA -0.080 4.240 4.320 0.000 0.000 0.198 168 K C 1.573 178.056 176.600 -0.196 0.000 1.042 168 K CA 0.831 57.034 56.287 -0.139 0.000 0.958 168 K CB 0.034 32.471 32.500 -0.106 0.000 0.766 168 K HN 0.298 nan 8.250 nan 0.000 0.474 169 L N 0.197 121.212 121.223 -0.347 0.000 2.640 169 L HA 0.101 4.441 4.340 0.000 0.000 0.230 169 L C 0.099 176.677 176.870 -0.487 0.000 1.123 169 L CA -0.230 54.310 54.840 -0.500 0.000 0.900 169 L CB -0.015 41.515 42.059 -0.881 0.000 1.146 169 L HN 0.196 nan 8.230 nan 0.000 0.484 170 N N 0.029 118.552 118.700 -0.296 0.000 2.815 170 N HA -0.276 4.464 4.740 0.000 0.000 0.249 170 N C -0.581 174.969 175.510 0.067 0.000 1.114 170 N CA 0.591 53.582 53.050 -0.099 0.000 0.717 170 N CB -1.758 36.705 38.487 -0.042 0.000 1.074 170 N HN 0.394 nan 8.380 nan 0.000 0.555 171 Y N 0.478 120.765 120.300 -0.022 0.000 2.600 171 Y HA 0.145 4.695 4.550 0.000 0.000 0.351 171 Y C 1.341 177.228 175.900 -0.021 0.000 1.042 171 Y CA -0.470 57.619 58.100 -0.019 0.000 1.333 171 Y CB 0.160 38.608 38.460 -0.020 0.000 1.172 171 Y HN 0.265 nan 8.280 nan 0.000 0.517 172 N N 0.784 119.569 118.700 0.142 0.000 2.235 172 N HA 0.236 4.976 4.740 0.000 0.000 0.231 172 N C -0.168 175.377 175.510 0.058 0.000 1.177 172 N CA -0.376 52.718 53.050 0.072 0.000 0.874 172 N CB 0.551 39.069 38.487 0.053 0.000 1.097 172 N HN 0.352 nan 8.380 nan 0.000 0.518 173 A N 1.115 123.968 122.820 0.055 0.000 2.332 173 A HA 0.291 4.611 4.320 0.000 0.000 0.258 173 A C 1.404 179.015 177.584 0.045 0.000 1.087 173 A CA -0.441 51.618 52.037 0.036 0.000 0.802 173 A CB 0.574 19.582 19.000 0.014 0.000 1.042 173 A HN 0.487 nan 8.150 nan 0.000 0.489 174 K N 0.128 120.553 120.400 0.041 0.000 2.025 174 K HA -0.152 4.168 4.320 0.000 0.000 0.207 174 K C 0.528 177.164 176.600 0.059 0.000 1.049 174 K CA 2.047 58.365 56.287 0.052 0.000 0.933 174 K CB -0.224 32.295 32.500 0.031 0.000 0.714 174 K HN 0.528 nan 8.250 nan 0.000 0.438 175 D N 0.460 120.879 120.400 0.033 0.000 2.310 175 D HA -0.076 4.564 4.640 0.000 0.000 0.212 175 D C 1.811 178.135 176.300 0.040 0.000 0.965 175 D CA 0.843 54.864 54.000 0.034 0.000 0.879 175 D CB 0.182 40.986 40.800 0.007 0.000 0.921 175 D HN 0.420 nan 8.370 nan 0.000 0.510 176 Q N -0.764 119.055 119.800 0.032 0.000 2.089 176 Q HA 0.113 4.453 4.340 0.000 0.000 0.195 176 Q C 2.135 178.161 176.000 0.044 0.000 0.963 176 Q CA 0.479 56.295 55.803 0.022 0.000 0.834 176 Q CB 0.272 29.019 28.738 0.016 0.000 0.906 176 Q HN 0.266 nan 8.270 nan 0.000 0.452 177 L N -0.309 120.949 121.223 0.059 0.000 2.095 177 L HA -0.135 4.205 4.340 0.000 0.000 0.204 177 L C 2.578 179.480 176.870 0.054 0.000 1.080 177 L CA 0.844 55.711 54.840 0.044 0.000 0.759 177 L CB -0.591 41.490 42.059 0.037 0.000 0.914 177 L HN 0.418 nan 8.230 nan 0.000 0.439 178 H N 1.466 120.540 119.070 0.007 0.000 2.267 178 H HA -0.140 4.416 4.556 0.000 0.000 0.297 178 H C -0.645 174.677 175.328 -0.010 0.000 1.080 178 H CA 2.217 58.269 56.048 0.007 0.000 1.278 178 H CB -1.025 28.744 29.762 0.011 0.000 1.365 178 H HN 0.117 nan 8.280 nan 0.000 0.489 179 P HA -0.160 nan 4.420 nan 0.000 0.216 179 P C 2.037 179.243 177.300 -0.155 0.000 1.153 179 P CA 0.882 63.900 63.100 -0.136 0.000 0.858 179 P CB -0.150 31.547 31.700 -0.007 0.000 0.789 180 L N -1.022 120.141 121.223 -0.099 0.000 2.012 180 L HA -0.129 4.211 4.340 0.000 0.000 0.210 180 L C 2.770 179.550 176.870 -0.149 0.000 1.073 180 L CA 1.622 56.401 54.840 -0.100 0.000 0.748 180 L CB -1.694 40.329 42.059 -0.060 0.000 0.891 180 L HN -0.084 nan 8.230 nan 0.000 0.431 181 L N -1.500 119.629 121.223 -0.157 0.000 2.027 181 L HA -0.187 4.153 4.340 0.000 0.000 0.206 181 L C 2.613 179.361 176.870 -0.204 0.000 1.074 181 L CA 1.227 55.966 54.840 -0.168 0.000 0.745 181 L CB -0.765 41.233 42.059 -0.102 0.000 0.898 181 L HN 0.285 nan 8.230 nan 0.000 0.433 182 A N -0.349 122.301 122.820 -0.283 0.000 1.908 182 A HA -0.276 4.044 4.320 0.000 0.000 0.218 182 A C 2.241 179.709 177.584 -0.193 0.000 1.181 182 A CA 1.959 53.833 52.037 -0.271 0.000 0.627 182 A CB -0.529 18.223 19.000 -0.414 0.000 0.818 182 A HN 0.466 nan 8.150 nan 0.000 0.445 183 E N -0.763 119.328 120.200 -0.183 0.000 2.106 183 E HA -0.160 4.190 4.350 0.000 0.000 0.192 183 E C 1.928 178.424 176.600 -0.174 0.000 0.984 183 E CA 1.090 57.402 56.400 -0.147 0.000 0.806 183 E CB -0.144 29.486 29.700 -0.117 0.000 0.750 183 E HN 0.499 nan 8.360 nan 0.000 0.458 184 L N 1.051 122.141 121.223 -0.222 0.000 1.976 184 L HA -0.204 4.136 4.340 0.000 0.000 0.209 184 L C 2.250 178.939 176.870 -0.301 0.000 1.071 184 L CA 1.551 56.198 54.840 -0.323 0.000 0.746 184 L CB -0.566 41.236 42.059 -0.429 0.000 0.890 184 L HN 0.191 nan 8.230 nan 0.000 0.432 185 L N -0.770 120.313 121.223 -0.233 0.000 1.978 185 L HA -0.320 4.020 4.340 0.000 0.000 0.218 185 L C 2.625 179.415 176.870 -0.133 0.000 1.075 185 L CA 2.246 56.984 54.840 -0.169 0.000 0.767 185 L CB -0.616 41.369 42.059 -0.123 0.000 0.890 185 L HN 0.359 nan 8.230 nan 0.000 0.434 186 I N -0.598 119.896 120.570 -0.127 0.000 2.118 186 I HA -0.402 3.768 4.170 0.000 0.000 0.241 186 I C 2.874 178.916 176.117 -0.124 0.000 1.070 186 I CA 1.714 62.948 61.300 -0.111 0.000 1.327 186 I CB -0.338 37.598 38.000 -0.106 0.000 1.034 186 I HN 0.341 nan 8.210 nan 0.000 0.405 187 S N 1.111 116.728 115.700 -0.138 0.000 2.378 187 S HA -0.270 4.200 4.470 0.000 0.000 0.229 187 S C 2.014 176.562 174.600 -0.087 0.000 1.052 187 S CA 2.057 60.183 58.200 -0.124 0.000 1.084 187 S CB -0.564 62.546 63.200 -0.150 0.000 0.950 187 S HN 0.376 nan 8.310 nan 0.000 0.440 188 I N 1.570 122.064 120.570 -0.128 0.000 2.090 188 I HA -0.170 4.000 4.170 0.000 0.000 0.236 188 I C 2.668 178.850 176.117 0.109 0.000 1.064 188 I CA 1.706 62.977 61.300 -0.047 0.000 1.324 188 I CB -0.815 37.137 38.000 -0.080 0.000 1.044 188 I HN 0.390 nan 8.210 nan 0.000 0.399 189 N N 1.308 120.037 118.700 0.049 0.000 2.258 189 N HA -0.216 4.524 4.740 0.000 0.000 0.187 189 N C 1.875 177.407 175.510 0.036 0.000 1.012 189 N CA 1.437 54.523 53.050 0.060 0.000 0.870 189 N CB -0.178 38.310 38.487 0.002 0.000 0.977 189 N HN 0.153 nan 8.380 nan 0.000 0.434 190 R N -0.556 119.915 120.500 -0.047 0.000 2.189 190 R HA -0.053 4.287 4.340 0.000 0.000 0.223 190 R C 1.839 178.149 176.300 0.018 0.000 1.092 190 R CA 1.139 57.133 56.100 -0.176 0.000 0.989 190 R CB -0.071 29.907 30.300 -0.537 0.000 0.876 190 R HN 0.310 nan 8.270 nan 0.000 0.457 191 V N -1.885 118.148 119.914 0.198 0.000 3.085 191 V HA 0.117 4.237 4.120 0.000 0.000 0.245 191 V C 0.442 176.757 176.094 0.369 0.000 1.114 191 V CA 1.138 63.665 62.300 0.378 0.000 1.108 191 V CB 1.084 33.212 31.823 0.509 0.000 0.798 191 V HN 0.118 nan 8.190 nan 0.000 0.471 192 T N -0.258 114.502 114.554 0.343 0.000 3.105 192 T HA 0.392 4.742 4.350 0.000 0.000 0.321 192 T C 0.104 174.941 174.700 0.229 0.000 1.135 192 T CA -0.568 61.701 62.100 0.282 0.000 1.053 192 T CB 1.688 70.780 68.868 0.373 0.000 1.133 192 T HN 0.341 nan 8.240 nan 0.000 0.463 193 R N 2.110 122.697 120.500 0.145 0.000 2.319 193 R HA 0.152 4.492 4.340 0.000 0.000 0.204 193 R C -0.631 175.738 176.300 0.116 0.000 0.954 193 R CA 0.151 56.314 56.100 0.104 0.000 1.066 193 R CB 0.050 30.386 30.300 0.061 0.000 0.991 193 R HN 0.568 nan 8.270 nan 0.000 0.486 194 D N 0.639 121.145 120.400 0.177 0.000 2.177 194 D HA 0.031 4.671 4.640 0.000 0.000 0.247 194 D C -0.485 175.948 176.300 0.221 0.000 1.063 194 D CA -0.414 53.693 54.000 0.177 0.000 0.867 194 D CB 0.976 41.885 40.800 0.181 0.000 1.168 194 D HN -0.139 nan 8.370 nan 0.000 0.445 195 D N 1.150 121.620 120.400 0.117 0.000 2.525 195 D HA 0.059 4.699 4.640 0.000 0.000 0.235 195 D C -0.402 176.001 176.300 0.172 0.000 1.137 195 D CA 0.398 54.421 54.000 0.038 0.000 0.868 195 D CB 0.295 41.108 40.800 0.023 0.000 1.180 195 D HN 0.381 nan 8.370 nan 0.000 0.465 196 F N 0.453 120.472 119.950 0.116 0.000 2.546 196 F HA 0.475 5.002 4.527 0.000 0.000 0.200 196 F C -0.143 175.722 175.800 0.108 0.000 1.416 196 F CA -0.870 57.202 58.000 0.120 0.000 1.120 196 F CB 0.395 39.491 39.000 0.160 0.000 1.997 196 F HN 0.161 nan 8.300 nan 0.000 0.174 197 E N 1.011 121.535 120.200 0.541 0.000 2.114 197 E HA 0.297 4.647 4.350 0.000 0.000 0.266 197 E C -0.995 175.738 176.600 0.223 0.000 0.896 197 E CA -0.295 56.291 56.400 0.310 0.000 0.750 197 E CB 0.335 30.221 29.700 0.311 0.000 1.121 197 E HN 0.786 nan 8.360 nan 0.000 0.413 198 N N 2.907 121.668 118.700 0.101 0.000 2.850 198 N HA -0.220 4.520 4.740 0.000 0.000 0.249 198 N C 1.105 176.628 175.510 0.021 0.000 1.060 198 N CA 0.445 53.556 53.050 0.103 0.000 0.825 198 N CB -0.451 38.142 38.487 0.178 0.000 1.132 198 N HN 0.509 nan 8.380 nan 0.000 0.564 199 R N 1.521 121.910 120.500 -0.185 0.000 2.066 199 R HA -0.110 4.230 4.340 0.000 0.000 0.232 199 R C 2.378 178.587 176.300 -0.153 0.000 1.131 199 R CA 2.229 58.118 56.100 -0.353 0.000 0.955 199 R CB -0.148 29.736 30.300 -0.693 0.000 0.851 199 R HN 0.451 nan 8.270 nan 0.000 0.432 200 S N 0.789 116.427 115.700 -0.103 0.000 2.356 200 S HA -0.112 4.358 4.470 0.000 0.000 0.223 200 S C 1.940 176.531 174.600 -0.015 0.000 1.032 200 S CA 0.763 58.931 58.200 -0.052 0.000 1.005 200 S CB -0.276 62.900 63.200 -0.041 0.000 0.867 200 S HN 0.138 nan 8.310 nan 0.000 0.449 201 K N 1.481 121.894 120.400 0.023 0.000 2.113 201 K HA 0.005 4.325 4.320 0.000 0.000 0.208 201 K C 2.098 178.802 176.600 0.174 0.000 1.047 201 K CA 1.342 57.673 56.287 0.072 0.000 0.928 201 K CB -0.872 31.730 32.500 0.170 0.000 0.716 201 K HN 0.507 nan 8.250 nan 0.000 0.446 202 L N -0.155 121.170 121.223 0.169 0.000 2.056 202 L HA -0.178 4.162 4.340 0.000 0.000 0.207 202 L C 2.432 179.380 176.870 0.130 0.000 1.078 202 L CA 0.841 55.798 54.840 0.196 0.000 0.749 202 L CB -0.450 41.657 42.059 0.080 0.000 0.901 202 L HN 0.061 nan 8.230 nan 0.000 0.433 203 I N 0.413 121.008 120.570 0.041 0.000 2.163 203 I HA -0.318 3.852 4.170 0.000 0.000 0.243 203 I C 2.026 178.156 176.117 0.022 0.000 1.085 203 I CA 1.592 62.903 61.300 0.018 0.000 1.347 203 I CB -0.364 37.627 38.000 -0.015 0.000 1.044 203 I HN 0.199 nan 8.210 nan 0.000 0.408 204 D N -0.366 120.019 120.400 -0.026 0.000 2.157 204 D HA -0.267 4.373 4.640 0.000 0.000 0.191 204 D C 1.912 178.142 176.300 -0.115 0.000 1.004 204 D CA 1.638 55.566 54.000 -0.121 0.000 0.854 204 D CB -0.348 40.300 40.800 -0.253 0.000 0.936 204 D HN 0.399 nan 8.370 nan 0.000 0.446 205 W N 0.731 122.040 121.300 0.015 0.000 2.358 205 W HA -0.055 4.605 4.660 0.000 0.000 0.303 205 W C 2.373 178.910 176.519 0.030 0.000 1.208 205 W CA 0.523 57.882 57.345 0.023 0.000 1.274 205 W CB -0.351 29.123 29.460 0.025 0.000 1.138 205 W HN 0.031 nan 8.180 nan 0.000 0.515 206 I N -0.964 119.749 120.570 0.238 0.000 2.286 206 I HA -0.222 3.949 4.170 0.000 0.000 0.245 206 I C 1.837 178.036 176.117 0.137 0.000 1.104 206 I CA 1.449 62.862 61.300 0.189 0.000 1.397 206 I CB -0.612 37.470 38.000 0.137 0.000 1.072 206 I HN -0.210 nan 8.210 nan 0.000 0.417 207 V N 1.479 121.436 119.914 0.072 0.000 2.469 207 V HA -0.267 3.853 4.120 0.000 0.000 0.251 207 V C 2.775 178.883 176.094 0.023 0.000 1.064 207 V CA 2.393 64.712 62.300 0.030 0.000 1.066 207 V CB -1.134 30.684 31.823 -0.007 0.000 0.667 207 V HN 0.500 nan 8.190 nan 0.000 0.461 208 R N -0.253 120.265 120.500 0.029 0.000 2.062 208 R HA -0.027 4.313 4.340 0.000 0.000 0.226 208 R C 2.295 178.649 176.300 0.091 0.000 1.125 208 R CA 1.113 57.227 56.100 0.023 0.000 0.966 208 R CB -0.079 30.192 30.300 -0.048 0.000 0.861 208 R HN 0.362 nan 8.270 nan 0.000 0.433 209 I N 1.571 122.238 120.570 0.162 0.000 2.163 209 I HA -0.308 3.862 4.170 0.000 0.000 0.243 209 I C 1.720 177.878 176.117 0.067 0.000 1.085 209 I CA 1.487 62.877 61.300 0.149 0.000 1.347 209 I CB -1.344 36.777 38.000 0.201 0.000 1.044 209 I HN 0.327 nan 8.210 nan 0.000 0.408 210 N N 1.178 119.908 118.700 0.050 0.000 2.289 210 N HA -0.150 4.590 4.740 0.000 0.000 0.184 210 N C 1.324 176.821 175.510 -0.021 0.000 1.016 210 N CA 0.893 53.927 53.050 -0.026 0.000 0.872 210 N CB 0.048 38.522 38.487 -0.021 0.000 0.973 210 N HN 0.415 nan 8.380 nan 0.000 0.433 211 K N 0.820 121.221 120.400 0.001 0.000 2.444 211 K HA 0.160 4.480 4.320 0.000 0.000 0.193 211 K C 0.345 176.946 176.600 0.002 0.000 1.024 211 K CA -0.061 56.223 56.287 -0.004 0.000 1.077 211 K CB 0.157 32.654 32.500 -0.006 0.000 0.833 211 K HN 0.206 nan 8.250 nan 0.000 0.517 212 L N 2.272 123.501 121.223 0.010 0.000 2.361 212 L HA 0.054 4.394 4.340 0.000 0.000 0.278 212 L C 0.421 177.291 176.870 -0.000 0.000 1.113 212 L CA -0.131 54.717 54.840 0.015 0.000 0.849 212 L CB 0.685 42.763 42.059 0.031 0.000 1.155 212 L HN -0.033 nan 8.230 nan 0.000 0.452 213 S N 4.063 119.764 115.700 0.000 0.000 2.558 213 S HA 0.078 4.548 4.470 0.000 0.000 0.287 213 S C 0.374 174.970 174.600 -0.007 0.000 1.321 213 S CA -0.532 57.665 58.200 -0.005 0.000 1.048 213 S CB 0.162 63.361 63.200 -0.002 0.000 0.844 213 S HN 0.517 nan 8.310 nan 0.000 0.512 214 I N -0.109 120.454 120.570 -0.012 0.000 2.906 214 I HA 0.247 4.417 4.170 0.000 0.000 0.301 214 I C 1.170 177.283 176.117 -0.007 0.000 1.221 214 I CA 0.432 61.724 61.300 -0.013 0.000 1.435 214 I CB -1.089 36.903 38.000 -0.014 0.000 1.345 214 I HN 0.871 nan 8.210 nan 0.000 0.558 215 G N 3.238 112.035 108.800 -0.005 0.000 2.160 215 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 215 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 215 G C -0.066 174.837 174.900 0.006 0.000 1.008 215 G CA 0.322 45.422 45.100 -0.001 0.000 0.724 215 G HN 0.909 nan 8.290 nan 0.000 0.514 216 D N -0.476 119.930 120.400 0.010 0.000 2.340 216 D HA 0.684 5.324 4.640 0.000 0.000 0.251 216 D C 0.478 176.795 176.300 0.028 0.000 1.080 216 D CA 0.410 54.421 54.000 0.018 0.000 0.971 216 D CB 1.573 42.385 40.800 0.019 0.000 1.137 216 D HN 0.043 nan 8.370 nan 0.000 0.475 217 T N 0.833 115.407 114.554 0.034 0.000 2.950 217 T HA 0.517 4.867 4.350 0.000 0.000 0.288 217 T C -0.906 173.828 174.700 0.056 0.000 1.035 217 T CA -0.604 61.521 62.100 0.042 0.000 1.028 217 T CB 0.818 69.708 68.868 0.036 0.000 1.109 217 T HN 0.103 nan 8.240 nan 0.000 0.514 218 L N 2.806 124.067 121.223 0.062 0.000 2.282 218 L HA 0.465 4.805 4.340 0.000 0.000 0.288 218 L C 0.900 177.809 176.870 0.065 0.000 1.033 218 L CA 0.136 55.026 54.840 0.083 0.000 0.807 218 L CB 1.444 43.551 42.059 0.080 0.000 1.209 218 L HN 0.786 nan 8.230 nan 0.000 0.423 219 T N 1.592 116.192 114.554 0.076 0.000 2.663 219 T HA 0.017 4.367 4.350 0.000 0.000 0.325 219 T C 1.278 176.007 174.700 0.048 0.000 1.059 219 T CA 0.634 62.769 62.100 0.058 0.000 1.039 219 T CB 0.505 69.410 68.868 0.060 0.000 0.996 219 T HN 0.806 nan 8.240 nan 0.000 0.539 220 E N 0.090 120.311 120.200 0.036 0.000 2.076 220 E HA -0.052 4.298 4.350 0.000 0.000 0.190 220 E C 2.113 178.730 176.600 0.028 0.000 0.979 220 E CA 1.237 57.652 56.400 0.024 0.000 0.807 220 E CB -0.794 28.915 29.700 0.015 0.000 0.761 220 E HN 0.659 nan 8.360 nan 0.000 0.454 221 T N 2.285 116.863 114.554 0.040 0.000 2.620 221 T HA -0.292 4.058 4.350 0.000 0.000 0.267 221 T C 2.018 176.769 174.700 0.086 0.000 1.044 221 T CA 2.258 64.389 62.100 0.052 0.000 1.161 221 T CB -0.440 68.462 68.868 0.056 0.000 0.862 221 T HN 0.472 nan 8.240 nan 0.000 0.438 222 Q N 0.149 120.022 119.800 0.122 0.000 2.245 222 Q HA 0.066 4.406 4.340 0.000 0.000 0.201 222 Q C 2.160 178.146 176.000 -0.024 0.000 0.955 222 Q CA 0.896 56.815 55.803 0.194 0.000 0.870 222 Q CB -0.511 28.471 28.738 0.406 0.000 0.945 222 Q HN 0.408 nan 8.270 nan 0.000 0.461 223 I N 1.139 121.688 120.570 -0.036 0.000 2.233 223 I HA -0.185 3.985 4.170 0.000 0.000 0.243 223 I C 2.680 178.753 176.117 -0.075 0.000 1.093 223 I CA 0.883 62.123 61.300 -0.101 0.000 1.380 223 I CB -0.258 37.706 38.000 -0.060 0.000 1.067 223 I HN 0.105 nan 8.210 nan 0.000 0.413 224 R N 0.450 120.939 120.500 -0.018 0.000 2.113 224 R HA -0.261 4.079 4.340 0.000 0.000 0.244 224 R C 2.191 178.519 176.300 0.045 0.000 1.142 224 R CA 2.142 58.248 56.100 0.011 0.000 0.953 224 R CB -0.584 29.725 30.300 0.014 0.000 0.860 224 R HN 0.519 nan 8.270 nan 0.000 0.438 225 E N 0.388 120.622 120.200 0.056 0.000 2.012 225 E HA -0.188 4.162 4.350 0.000 0.000 0.197 225 E C 2.173 178.844 176.600 0.118 0.000 1.007 225 E CA 1.291 57.777 56.400 0.143 0.000 0.816 225 E CB -0.382 29.468 29.700 0.251 0.000 0.762 225 E HN 0.272 nan 8.360 nan 0.000 0.451 226 L N 1.005 122.095 121.223 -0.223 0.000 2.137 226 L HA -0.214 4.126 4.340 0.000 0.000 0.213 226 L C 2.503 179.220 176.870 -0.255 0.000 1.085 226 L CA 1.167 55.627 54.840 -0.634 0.000 0.760 226 L CB -0.289 41.029 42.059 -1.236 0.000 0.893 226 L HN 0.439 nan 8.230 nan 0.000 0.434 227 L N -1.020 120.130 121.223 -0.123 0.000 1.976 227 L HA -0.305 4.035 4.340 0.000 0.000 0.209 227 L C 2.529 179.431 176.870 0.053 0.000 1.071 227 L CA 1.908 56.725 54.840 -0.038 0.000 0.746 227 L CB -0.461 41.590 42.059 -0.014 0.000 0.890 227 L HN 0.278 nan 8.230 nan 0.000 0.432 228 F N 1.027 120.968 119.950 -0.015 0.000 2.091 228 F HA -0.329 4.198 4.527 0.000 0.000 0.299 228 F C 2.069 177.911 175.800 0.070 0.000 1.103 228 F CA 2.144 60.164 58.000 0.034 0.000 1.228 228 F CB -0.268 38.759 39.000 0.046 0.000 0.984 228 F HN 0.198 nan 8.300 nan 0.000 0.477 229 D N 0.798 121.366 120.400 0.281 0.000 2.087 229 D HA -0.218 4.422 4.640 0.000 0.000 0.192 229 D C 2.428 178.776 176.300 0.079 0.000 0.993 229 D CA 1.849 55.984 54.000 0.224 0.000 0.828 229 D CB -0.708 40.324 40.800 0.388 0.000 0.968 229 D HN 0.337 nan 8.370 nan 0.000 0.448 230 L N 0.551 121.813 121.223 0.065 0.000 2.013 230 L HA -0.236 4.104 4.340 0.000 0.000 0.212 230 L C 2.394 179.328 176.870 0.107 0.000 1.073 230 L CA 1.376 56.293 54.840 0.129 0.000 0.753 230 L CB -0.325 41.779 42.059 0.076 0.000 0.890 230 L HN 0.065 nan 8.230 nan 0.000 0.432 231 E N -0.200 119.990 120.200 -0.017 0.000 2.070 231 E HA -0.255 4.095 4.350 0.000 0.000 0.197 231 E C 2.239 178.812 176.600 -0.045 0.000 1.004 231 E CA 1.430 57.810 56.400 -0.034 0.000 0.805 231 E CB -0.122 29.506 29.700 -0.121 0.000 0.744 231 E HN 0.392 nan 8.360 nan 0.000 0.451 232 L N 0.127 121.255 121.223 -0.157 0.000 1.955 232 L HA -0.239 4.101 4.340 0.000 0.000 0.213 232 L C 2.639 179.541 176.870 0.054 0.000 1.072 232 L CA 1.181 55.958 54.840 -0.106 0.000 0.755 232 L CB -0.848 41.117 42.059 -0.158 0.000 0.888 232 L HN 0.204 nan 8.230 nan 0.000 0.432 233 A N -0.486 122.444 122.820 0.182 0.000 1.915 233 A HA -0.338 3.982 4.320 0.000 0.000 0.220 233 A C 2.202 179.919 177.584 0.222 0.000 1.198 233 A CA 2.237 54.521 52.037 0.412 0.000 0.647 233 A CB -1.170 18.174 19.000 0.573 0.000 0.825 233 A HN 0.490 nan 8.150 nan 0.000 0.456 234 Y N 0.784 120.847 120.300 -0.395 0.000 1.956 234 Y HA -0.323 4.227 4.550 0.000 0.000 0.258 234 Y C 2.298 178.041 175.900 -0.263 0.000 1.152 234 Y CA 2.556 60.173 58.100 -0.805 0.000 1.093 234 Y CB -0.909 37.141 38.460 -0.684 0.000 0.945 234 Y HN 0.329 nan 8.280 nan 0.000 0.488 235 K N -0.299 119.950 120.400 -0.252 0.000 2.160 235 K HA -0.183 4.137 4.320 0.000 0.000 0.206 235 K C 2.628 179.144 176.600 -0.141 0.000 1.047 235 K CA 1.444 57.568 56.287 -0.272 0.000 0.930 235 K CB -0.595 31.770 32.500 -0.223 0.000 0.720 235 K HN 0.291 nan 8.250 nan 0.000 0.450 236 S N -0.248 115.420 115.700 -0.053 0.000 2.368 236 S HA -0.162 4.308 4.470 0.000 0.000 0.225 236 S C 1.698 176.176 174.600 -0.203 0.000 1.030 236 S CA 0.991 59.181 58.200 -0.017 0.000 0.999 236 S CB -0.346 62.983 63.200 0.215 0.000 0.844 236 S HN 0.327 nan 8.310 nan 0.000 0.459 237 F N 1.259 120.924 119.950 -0.474 0.000 2.031 237 F HA -0.060 4.467 4.527 0.000 0.000 0.295 237 F C 2.039 177.612 175.800 -0.379 0.000 1.133 237 F CA 1.807 59.451 58.000 -0.593 0.000 1.188 237 F CB -1.376 37.406 39.000 -0.363 0.000 0.974 237 F HN 0.326 nan 8.300 nan 0.000 0.473 238 Y N 0.360 120.391 120.300 -0.448 0.000 2.132 238 Y HA -0.382 4.168 4.550 0.000 0.000 0.280 238 Y C 2.438 178.089 175.900 -0.415 0.000 1.193 238 Y CA 1.971 59.781 58.100 -0.484 0.000 1.157 238 Y CB -0.602 37.566 38.460 -0.487 0.000 0.966 238 Y HN 0.175 nan 8.280 nan 0.000 0.511 239 A N -0.886 121.864 122.820 -0.115 0.000 2.015 239 A HA -0.123 4.197 4.320 0.000 0.000 0.219 239 A C 1.645 179.117 177.584 -0.186 0.000 1.163 239 A CA 1.113 53.084 52.037 -0.109 0.000 0.646 239 A CB -0.735 18.214 19.000 -0.085 0.000 0.806 239 A HN 0.380 nan 8.150 nan 0.000 0.448 240 L N -0.092 120.943 121.223 -0.313 0.000 2.737 240 L HA 0.200 4.540 4.340 0.000 0.000 0.246 240 L C 0.123 176.680 176.870 -0.521 0.000 1.153 240 L CA 0.794 55.431 54.840 -0.339 0.000 0.920 240 L CB -0.929 40.901 42.059 -0.383 0.000 1.090 240 L HN 0.340 nan 8.230 nan 0.000 0.430 241 L N 0.000 120.936 121.223 -0.479 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.525 54.840 -0.526 0.000 0.813 241 L CB 0.000 41.635 42.059 -0.707 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502