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_F 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 0.000 175.816 175.800 0.027 0.000 0.967 148 F CA 0.000 58.017 58.000 0.028 0.000 1.383 148 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 149 N N 2.622 121.497 118.700 0.291 0.000 2.416 149 N HA 0.201 4.941 4.740 0.000 0.000 0.265 149 N C 0.748 176.307 175.510 0.082 0.000 1.195 149 N CA 0.728 53.840 53.050 0.104 0.000 0.943 149 N CB 1.754 40.236 38.487 -0.009 0.000 1.115 149 N HN 0.807 nan 8.380 nan 0.000 0.481 150 A N 5.102 127.937 122.820 0.024 0.000 1.902 150 A HA -0.177 4.143 4.320 0.000 0.000 0.217 150 A C 2.140 179.737 177.584 0.021 0.000 1.181 150 A CA 1.421 53.475 52.037 0.027 0.000 0.623 150 A CB -0.337 18.669 19.000 0.011 0.000 0.818 150 A HN 0.810 nan 8.150 nan 0.000 0.443 151 K N -1.026 119.340 120.400 -0.057 0.000 1.991 151 K HA -0.197 4.123 4.320 0.000 0.000 0.212 151 K C 1.828 178.483 176.600 0.090 0.000 1.049 151 K CA 2.073 58.334 56.287 -0.044 0.000 0.932 151 K CB -0.483 31.919 32.500 -0.162 0.000 0.717 151 K HN 0.643 nan 8.250 nan 0.000 0.441 152 Y N -0.015 120.343 120.300 0.098 0.000 2.241 152 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 152 Y C 2.252 178.244 175.900 0.152 0.000 1.166 152 Y CA 0.564 58.735 58.100 0.119 0.000 1.203 152 Y CB -0.054 38.489 38.460 0.138 0.000 0.977 152 Y HN -0.044 nan 8.280 nan 0.000 0.529 153 V N -0.345 119.740 119.914 0.284 0.000 2.379 153 V HA -0.283 3.837 4.120 0.000 0.000 0.245 153 V C 2.470 178.715 176.094 0.252 0.000 1.044 153 V CA 1.541 63.996 62.300 0.258 0.000 1.036 153 V CB -0.989 30.886 31.823 0.087 0.000 0.664 153 V HN 0.464 nan 8.190 nan 0.000 0.453 154 A N -0.543 122.382 122.820 0.175 0.000 1.972 154 A HA -0.261 4.059 4.320 0.000 0.000 0.219 154 A C 2.258 179.936 177.584 0.156 0.000 1.169 154 A CA 2.006 54.133 52.037 0.150 0.000 0.635 154 A CB -0.413 18.647 19.000 0.101 0.000 0.810 154 A HN 0.622 nan 8.150 nan 0.000 0.446 155 E N -0.310 119.988 120.200 0.162 0.000 2.046 155 E HA -0.044 4.306 4.350 0.000 0.000 0.190 155 E C 2.177 178.842 176.600 0.108 0.000 0.982 155 E CA 0.822 57.299 56.400 0.127 0.000 0.800 155 E CB -0.220 29.563 29.700 0.138 0.000 0.756 155 E HN 0.529 nan 8.360 nan 0.000 0.449 156 A N 0.289 123.196 122.820 0.145 0.000 1.933 156 A HA -0.164 4.156 4.320 0.000 0.000 0.218 156 A C 2.346 180.027 177.584 0.161 0.000 1.175 156 A CA 1.980 54.054 52.037 0.061 0.000 0.628 156 A CB -0.900 18.134 19.000 0.058 0.000 0.814 156 A HN 0.309 nan 8.150 nan 0.000 0.444 157 T N -0.250 114.488 114.554 0.306 0.000 2.674 157 T HA -0.053 4.297 4.350 0.000 0.000 0.265 157 T C 1.968 176.792 174.700 0.206 0.000 1.039 157 T CA 1.520 63.856 62.100 0.393 0.000 1.150 157 T CB -0.666 68.432 68.868 0.384 0.000 0.864 157 T HN 0.574 nan 8.240 nan 0.000 0.427 158 G N 1.603 110.478 108.800 0.126 0.000 2.443 158 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 158 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 158 G C 1.669 176.575 174.900 0.010 0.000 1.131 158 G CA 0.436 45.568 45.100 0.052 0.000 0.775 158 G HN 0.353 nan 8.290 nan 0.000 0.547 159 N N 0.470 119.167 118.700 -0.005 0.000 2.084 159 N HA -0.054 4.686 4.740 0.000 0.000 0.190 159 N C 1.855 177.278 175.510 -0.144 0.000 1.030 159 N CA 0.655 53.649 53.050 -0.094 0.000 0.849 159 N CB -0.520 37.874 38.487 -0.155 0.000 1.012 159 N HN 0.356 nan 8.380 nan 0.000 0.423 160 F N 1.427 121.264 119.950 -0.189 0.000 2.065 160 F HA -0.192 4.335 4.527 0.000 0.000 0.298 160 F C 2.122 177.737 175.800 -0.308 0.000 1.112 160 F CA 0.836 58.668 58.000 -0.280 0.000 1.212 160 F CB -0.198 38.537 39.000 -0.441 0.000 0.975 160 F HN 0.020 nan 8.300 nan 0.000 0.476 161 I N -0.560 119.953 120.570 -0.094 0.000 2.454 161 I HA -0.216 3.954 4.170 0.000 0.000 0.254 161 I C 2.242 178.308 176.117 -0.085 0.000 1.156 161 I CA 1.378 62.592 61.300 -0.143 0.000 1.433 161 I CB -2.129 35.801 38.000 -0.116 0.000 1.082 161 I HN 0.182 nan 8.210 nan 0.000 0.432 162 T N 1.606 116.123 114.554 -0.062 0.000 2.732 162 T HA 0.006 4.356 4.350 0.000 0.000 0.261 162 T C 1.366 176.038 174.700 -0.047 0.000 1.040 162 T CA 0.397 62.471 62.100 -0.042 0.000 1.145 162 T CB -0.300 68.548 68.868 -0.033 0.000 0.866 162 T HN 0.060 nan 8.240 nan 0.000 0.427 166 A N 1.232 124.009 122.820 -0.073 0.000 1.858 166 A HA -0.044 4.276 4.320 0.000 0.000 0.216 166 A C 2.159 179.583 177.584 -0.266 0.000 1.190 166 A CA 1.298 53.314 52.037 -0.035 0.000 0.617 166 A CB -0.832 18.256 19.000 0.146 0.000 0.827 166 A HN 0.226 nan 8.150 nan 0.000 0.443 167 L N -0.802 120.323 121.223 -0.162 0.000 2.017 167 L HA -0.211 4.129 4.340 0.000 0.000 0.208 167 L C 2.609 179.356 176.870 -0.205 0.000 1.073 167 L CA 1.810 56.550 54.840 -0.166 0.000 0.745 167 L CB -0.498 41.480 42.059 -0.137 0.000 0.894 167 L HN 0.362 nan 8.230 nan 0.000 0.432 168 K N 0.224 120.506 120.400 -0.197 0.000 2.211 168 K HA -0.113 4.207 4.320 0.000 0.000 0.204 168 K C 1.436 177.884 176.600 -0.253 0.000 1.047 168 K CA 1.038 57.218 56.287 -0.178 0.000 0.935 168 K CB -0.065 32.355 32.500 -0.134 0.000 0.728 168 K HN 0.297 nan 8.250 nan 0.000 0.452 169 L N 0.981 121.932 121.223 -0.453 0.000 2.783 169 L HA 0.118 4.458 4.340 0.000 0.000 0.236 169 L C 0.067 176.499 176.870 -0.729 0.000 1.225 169 L CA -0.439 54.015 54.840 -0.644 0.000 1.026 169 L CB -0.369 41.168 42.059 -0.871 0.000 1.314 169 L HN 0.160 nan 8.230 nan 0.000 0.489 170 N N 1.138 119.597 118.700 -0.401 0.000 2.714 170 N HA -0.282 4.458 4.740 0.000 0.000 0.252 170 N C -0.678 174.818 175.510 -0.023 0.000 1.014 170 N CA 0.798 53.743 53.050 -0.176 0.000 0.735 170 N CB -1.284 37.153 38.487 -0.083 0.000 0.924 170 N HN 0.460 nan 8.380 nan 0.000 0.540 171 Y N -0.050 120.234 120.300 -0.027 0.000 2.691 171 Y HA 0.155 4.705 4.550 0.000 0.000 0.338 171 Y C 1.360 177.244 175.900 -0.026 0.000 1.148 171 Y CA -0.718 57.368 58.100 -0.024 0.000 1.430 171 Y CB 0.100 38.544 38.460 -0.026 0.000 1.303 171 Y HN 0.261 nan 8.280 nan 0.000 0.499 172 N N 0.483 119.257 118.700 0.124 0.000 2.203 172 N HA 0.222 4.962 4.740 0.000 0.000 0.207 172 N C 0.149 175.693 175.510 0.056 0.000 1.130 172 N CA -0.339 52.747 53.050 0.061 0.000 0.861 172 N CB 0.546 39.056 38.487 0.038 0.000 1.005 172 N HN 0.362 nan 8.380 nan 0.000 0.507 173 A N 1.255 124.111 122.820 0.060 0.000 2.406 173 A HA 0.204 4.524 4.320 0.000 0.000 0.243 173 A C 1.439 179.051 177.584 0.048 0.000 1.082 173 A CA -0.291 51.772 52.037 0.044 0.000 0.786 173 A CB 0.437 19.454 19.000 0.028 0.000 1.029 173 A HN 0.534 nan 8.150 nan 0.000 0.495 174 K N 0.201 120.627 120.400 0.044 0.000 2.026 174 K HA -0.171 4.149 4.320 0.000 0.000 0.208 174 K C 0.310 176.951 176.600 0.069 0.000 1.048 174 K CA 2.082 58.402 56.287 0.055 0.000 0.929 174 K CB -0.258 32.263 32.500 0.036 0.000 0.713 174 K HN 0.659 nan 8.250 nan 0.000 0.439 175 D N -0.167 120.257 120.400 0.041 0.000 2.328 175 D HA -0.042 4.598 4.640 0.000 0.000 0.221 175 D C 1.629 177.958 176.300 0.048 0.000 1.072 175 D CA 0.110 54.142 54.000 0.053 0.000 0.850 175 D CB 0.392 41.201 40.800 0.014 0.000 0.922 175 D HN 0.455 nan 8.370 nan 0.000 0.516 176 Q N -0.053 119.770 119.800 0.038 0.000 2.123 176 Q HA 0.145 4.485 4.340 0.000 0.000 0.196 176 Q C 1.671 177.695 176.000 0.040 0.000 0.958 176 Q CA 0.652 56.469 55.803 0.024 0.000 0.841 176 Q CB 0.213 28.966 28.738 0.025 0.000 0.915 176 Q HN 0.306 nan 8.270 nan 0.000 0.455 177 L N -0.797 120.460 121.223 0.055 0.000 2.253 177 L HA -0.042 4.298 4.340 0.000 0.000 0.205 177 L C 2.509 179.407 176.870 0.046 0.000 1.078 177 L CA 0.397 55.259 54.840 0.037 0.000 0.805 177 L CB -0.484 41.594 42.059 0.032 0.000 0.963 177 L HN 0.389 nan 8.230 nan 0.000 0.459 178 H N 1.837 120.909 119.070 0.003 0.000 2.253 178 H HA -0.134 4.422 4.556 0.000 0.000 0.296 178 H C -0.737 174.585 175.328 -0.011 0.000 1.074 178 H CA 2.325 58.376 56.048 0.005 0.000 1.263 178 H CB -1.007 28.762 29.762 0.011 0.000 1.363 178 H HN 0.101 nan 8.280 nan 0.000 0.489 179 P HA -0.166 nan 4.420 nan 0.000 0.214 179 P C 2.081 179.311 177.300 -0.117 0.000 1.163 179 P CA 0.913 63.974 63.100 -0.064 0.000 0.889 179 P CB -0.206 31.512 31.700 0.030 0.000 0.790 180 L N -1.052 120.125 121.223 -0.077 0.000 2.089 180 L HA -0.159 4.181 4.340 0.000 0.000 0.213 180 L C 2.779 179.564 176.870 -0.142 0.000 1.079 180 L CA 1.620 56.405 54.840 -0.091 0.000 0.758 180 L CB -1.703 40.320 42.059 -0.059 0.000 0.891 180 L HN -0.053 nan 8.230 nan 0.000 0.433 181 L N -2.071 119.057 121.223 -0.158 0.000 2.179 181 L HA -0.093 4.247 4.340 0.000 0.000 0.208 181 L C 2.461 179.207 176.870 -0.207 0.000 1.096 181 L CA 0.848 55.582 54.840 -0.177 0.000 0.779 181 L CB -0.354 41.627 42.059 -0.131 0.000 0.922 181 L HN 0.271 nan 8.230 nan 0.000 0.443 182 A N -0.507 122.154 122.820 -0.266 0.000 1.872 182 A HA -0.180 4.141 4.320 0.000 0.000 0.214 182 A C 2.114 179.595 177.584 -0.171 0.000 1.187 182 A CA 1.126 53.011 52.037 -0.253 0.000 0.614 182 A CB -0.391 18.395 19.000 -0.357 0.000 0.826 182 A HN 0.302 nan 8.150 nan 0.000 0.442 183 E N -0.489 119.619 120.200 -0.154 0.000 2.065 183 E HA -0.256 4.094 4.350 0.000 0.000 0.201 183 E C 1.973 178.480 176.600 -0.154 0.000 1.016 183 E CA 1.656 57.982 56.400 -0.124 0.000 0.818 183 E CB -0.470 29.167 29.700 -0.106 0.000 0.749 183 E HN 0.464 nan 8.360 nan 0.000 0.453 184 L N 1.078 122.177 121.223 -0.208 0.000 2.013 184 L HA -0.208 4.132 4.340 0.000 0.000 0.212 184 L C 2.309 179.017 176.870 -0.271 0.000 1.073 184 L CA 1.605 56.259 54.840 -0.310 0.000 0.753 184 L CB -0.675 41.134 42.059 -0.417 0.000 0.890 184 L HN 0.108 nan 8.230 nan 0.000 0.432 185 L N -1.461 119.643 121.223 -0.198 0.000 2.023 185 L HA -0.196 4.144 4.340 0.000 0.000 0.205 185 L C 2.504 179.318 176.870 -0.095 0.000 1.073 185 L CA 0.742 55.501 54.840 -0.134 0.000 0.745 185 L CB -0.549 41.448 42.059 -0.104 0.000 0.900 185 L HN 0.221 nan 8.230 nan 0.000 0.435 186 I N 0.370 120.884 120.570 -0.094 0.000 2.113 186 I HA -0.395 3.775 4.170 0.000 0.000 0.242 186 I C 2.850 178.920 176.117 -0.078 0.000 1.057 186 I CA 2.310 63.564 61.300 -0.077 0.000 1.314 186 I CB -1.633 36.321 38.000 -0.076 0.000 1.022 186 I HN 0.427 nan 8.210 nan 0.000 0.408 187 S N 0.919 116.565 115.700 -0.090 0.000 2.368 187 S HA -0.094 4.376 4.470 0.000 0.000 0.224 187 S C 2.123 176.707 174.600 -0.026 0.000 1.029 187 S CA 0.888 59.046 58.200 -0.069 0.000 0.988 187 S CB -0.886 62.274 63.200 -0.067 0.000 0.838 187 S HN 0.444 nan 8.310 nan 0.000 0.462 188 I N 2.568 123.106 120.570 -0.052 0.000 2.163 188 I HA -0.208 3.962 4.170 0.000 0.000 0.243 188 I C 2.816 179.034 176.117 0.168 0.000 1.085 188 I CA 1.719 63.050 61.300 0.052 0.000 1.347 188 I CB -0.715 37.318 38.000 0.055 0.000 1.044 188 I HN 0.348 nan 8.210 nan 0.000 0.408 189 N N 1.176 119.925 118.700 0.082 0.000 2.205 189 N HA -0.235 4.505 4.740 0.000 0.000 0.186 189 N C 1.881 177.418 175.510 0.045 0.000 1.015 189 N CA 1.340 54.434 53.050 0.073 0.000 0.862 189 N CB -0.225 38.271 38.487 0.014 0.000 0.986 189 N HN 0.171 nan 8.380 nan 0.000 0.429 190 R N -0.395 120.087 120.500 -0.029 0.000 2.235 190 R HA -0.011 4.329 4.340 0.000 0.000 0.213 190 R C 1.909 178.180 176.300 -0.048 0.000 1.059 190 R CA 0.910 56.901 56.100 -0.181 0.000 0.997 190 R CB 0.002 30.052 30.300 -0.416 0.000 0.884 190 R HN 0.252 nan 8.270 nan 0.000 0.462 191 V N -2.205 117.821 119.914 0.186 0.000 2.492 191 V HA 0.157 4.277 4.120 0.000 0.000 0.241 191 V C 0.562 176.925 176.094 0.448 0.000 1.041 191 V CA 1.478 64.015 62.300 0.394 0.000 1.057 191 V CB 0.719 32.813 31.823 0.453 0.000 0.711 191 V HN 0.204 nan 8.190 nan 0.000 0.468 192 T N -0.151 114.643 114.554 0.401 0.000 2.993 192 T HA 0.455 4.805 4.350 0.000 0.000 0.312 192 T C -0.112 174.744 174.700 0.260 0.000 1.115 192 T CA -0.631 61.684 62.100 0.359 0.000 1.027 192 T CB 1.689 70.853 68.868 0.494 0.000 1.116 192 T HN 0.411 nan 8.240 nan 0.000 0.464 193 R N 2.468 123.069 120.500 0.169 0.000 2.449 193 R HA 0.231 4.571 4.340 0.000 0.000 0.262 193 R C -0.044 176.325 176.300 0.115 0.000 1.006 193 R CA -0.421 55.748 56.100 0.114 0.000 1.104 193 R CB 0.062 30.403 30.300 0.068 0.000 1.206 193 R HN 0.510 nan 8.270 nan 0.000 0.538 194 D N 0.359 120.868 120.400 0.182 0.000 2.414 194 D HA 0.034 4.674 4.640 0.000 0.000 0.259 194 D C -0.098 176.282 176.300 0.132 0.000 1.269 194 D CA -0.044 54.061 54.000 0.175 0.000 1.028 194 D CB 0.709 41.668 40.800 0.265 0.000 1.093 194 D HN -0.128 nan 8.370 nan 0.000 0.545 195 D N -1.905 118.564 120.400 0.116 0.000 2.549 195 D HA 0.679 5.319 4.640 0.000 0.000 0.270 195 D C -0.853 175.545 176.300 0.164 0.000 1.181 195 D CA -0.215 53.794 54.000 0.015 0.000 1.070 195 D CB 0.615 41.419 40.800 0.006 0.000 1.154 195 D HN 0.370 nan 8.370 nan 0.000 0.602 196 F N -2.211 117.794 119.950 0.092 0.000 2.810 196 F HA 0.155 4.682 4.527 0.000 0.000 0.334 196 F C -1.069 174.791 175.800 0.099 0.000 1.106 196 F CA -1.370 56.687 58.000 0.095 0.000 0.849 196 F CB 0.066 39.139 39.000 0.122 0.000 2.282 196 F HN 0.251 nan 8.300 nan 0.000 0.423 197 E N 2.411 122.923 120.200 0.519 0.000 2.829 197 E HA 0.053 4.403 4.350 0.000 0.000 0.264 197 E C 0.627 177.431 176.600 0.340 0.000 0.922 197 E CA 1.519 58.122 56.400 0.338 0.000 0.960 197 E CB 0.066 29.922 29.700 0.259 0.000 0.918 197 E HN 0.741 nan 8.360 nan 0.000 0.497 198 N N 2.134 120.945 118.700 0.184 0.000 2.653 198 N HA -0.327 4.413 4.740 0.000 0.000 0.248 198 N C 0.872 176.454 175.510 0.120 0.000 1.154 198 N CA 1.295 54.445 53.050 0.167 0.000 0.780 198 N CB -0.653 37.962 38.487 0.214 0.000 1.155 198 N HN 0.665 nan 8.380 nan 0.000 0.570 199 R N 0.860 121.312 120.500 -0.080 0.000 2.070 199 R HA -0.120 4.220 4.340 0.000 0.000 0.232 199 R C 2.132 178.352 176.300 -0.134 0.000 1.138 199 R CA 2.151 58.054 56.100 -0.327 0.000 0.936 199 R CB -0.242 29.438 30.300 -1.034 0.000 0.839 199 R HN 0.424 nan 8.270 nan 0.000 0.429 200 S N 0.167 115.799 115.700 -0.113 0.000 2.481 200 S HA -0.026 4.444 4.470 0.000 0.000 0.231 200 S C 1.817 176.416 174.600 -0.001 0.000 0.996 200 S CA 0.546 58.712 58.200 -0.057 0.000 0.942 200 S CB 0.069 63.236 63.200 -0.055 0.000 0.768 200 S HN 0.159 nan 8.310 nan 0.000 0.520 201 K N 1.562 121.989 120.400 0.046 0.000 2.155 201 K HA 0.192 4.512 4.320 0.000 0.000 0.203 201 K C 1.903 178.628 176.600 0.208 0.000 1.052 201 K CA 0.749 57.093 56.287 0.095 0.000 0.948 201 K CB -0.626 31.973 32.500 0.166 0.000 0.728 201 K HN 0.481 nan 8.250 nan 0.000 0.448 202 L N 0.477 121.828 121.223 0.214 0.000 2.083 202 L HA -0.169 4.171 4.340 0.000 0.000 0.209 202 L C 2.285 179.257 176.870 0.169 0.000 1.083 202 L CA 1.024 56.007 54.840 0.238 0.000 0.752 202 L CB -0.477 41.646 42.059 0.106 0.000 0.899 202 L HN 0.074 nan 8.230 nan 0.000 0.433 203 I N -0.117 120.497 120.570 0.073 0.000 2.226 203 I HA -0.292 3.878 4.170 0.000 0.000 0.245 203 I C 1.888 178.029 176.117 0.041 0.000 1.100 203 I CA 1.444 62.767 61.300 0.038 0.000 1.374 203 I CB -0.537 37.462 38.000 -0.001 0.000 1.057 203 I HN 0.192 nan 8.210 nan 0.000 0.413 204 D N 0.133 120.535 120.400 0.002 0.000 2.182 204 D HA -0.199 4.441 4.640 0.000 0.000 0.201 204 D C 1.876 178.113 176.300 -0.106 0.000 0.986 204 D CA 1.413 55.359 54.000 -0.091 0.000 0.847 204 D CB -0.117 40.570 40.800 -0.189 0.000 0.942 204 D HN 0.371 nan 8.370 nan 0.000 0.467 205 W N 0.860 122.168 121.300 0.014 0.000 2.407 205 W HA 0.017 4.677 4.660 0.000 0.000 0.305 205 W C 2.202 178.735 176.519 0.023 0.000 1.196 205 W CA 0.380 57.737 57.345 0.019 0.000 1.311 205 W CB -0.307 29.164 29.460 0.018 0.000 1.135 205 W HN -0.006 nan 8.180 nan 0.000 0.514 206 I N -2.064 118.648 120.570 0.236 0.000 2.454 206 I HA -0.218 3.952 4.170 0.000 0.000 0.254 206 I C 1.753 177.967 176.117 0.161 0.000 1.156 206 I CA 0.967 62.372 61.300 0.175 0.000 1.433 206 I CB -1.317 36.733 38.000 0.083 0.000 1.082 206 I HN -0.182 nan 8.210 nan 0.000 0.432 207 V N 1.396 121.370 119.914 0.101 0.000 2.237 207 V HA -0.245 3.876 4.120 0.000 0.000 0.245 207 V C 2.862 178.991 176.094 0.058 0.000 1.046 207 V CA 2.180 64.515 62.300 0.059 0.000 1.007 207 V CB -0.868 30.962 31.823 0.012 0.000 0.638 207 V HN 0.402 nan 8.190 nan 0.000 0.445 208 R N -0.425 120.101 120.500 0.044 0.000 2.117 208 R HA -0.154 4.186 4.340 0.000 0.000 0.243 208 R C 2.197 178.562 176.300 0.109 0.000 1.143 208 R CA 1.802 57.927 56.100 0.041 0.000 0.968 208 R CB -0.334 29.947 30.300 -0.032 0.000 0.863 208 R HN 0.520 nan 8.270 nan 0.000 0.444 209 I N 0.605 121.278 120.570 0.172 0.000 2.202 209 I HA -0.257 3.913 4.170 0.000 0.000 0.242 209 I C 1.597 177.775 176.117 0.103 0.000 1.091 209 I CA 0.980 62.379 61.300 0.164 0.000 1.368 209 I CB -0.506 37.618 38.000 0.207 0.000 1.058 209 I HN 0.171 nan 8.210 nan 0.000 0.410 210 N N 1.352 120.111 118.700 0.098 0.000 2.348 210 N HA -0.174 4.566 4.740 0.000 0.000 0.185 210 N C 1.698 177.211 175.510 0.006 0.000 1.019 210 N CA 1.131 54.194 53.050 0.021 0.000 0.880 210 N CB -0.233 38.270 38.487 0.027 0.000 0.965 210 N HN 0.353 nan 8.380 nan 0.000 0.437 211 K N 0.201 120.617 120.400 0.025 0.000 2.283 211 K HA 0.068 4.388 4.320 0.000 0.000 0.202 211 K C 0.172 176.780 176.600 0.014 0.000 1.048 211 K CA 0.275 56.571 56.287 0.015 0.000 0.948 211 K CB 0.087 32.597 32.500 0.016 0.000 0.742 211 K HN 0.147 nan 8.250 nan 0.000 0.458 212 L N 2.339 123.576 121.223 0.024 0.000 2.360 212 L HA 0.071 4.411 4.340 0.000 0.000 0.276 212 L C 0.325 177.199 176.870 0.006 0.000 1.121 212 L CA -0.635 54.218 54.840 0.022 0.000 0.845 212 L CB 0.861 42.942 42.059 0.038 0.000 1.143 212 L HN 0.081 nan 8.230 nan 0.000 0.452 213 S N 3.905 119.608 115.700 0.005 0.000 2.537 213 S HA 0.174 4.644 4.470 0.000 0.000 0.286 213 S C 0.437 175.035 174.600 -0.004 0.000 1.299 213 S CA -0.930 57.269 58.200 -0.002 0.000 1.067 213 S CB 0.193 63.393 63.200 0.000 0.000 0.864 213 S HN 0.578 nan 8.310 nan 0.000 0.494 214 I N 0.074 120.637 120.570 -0.012 0.000 3.450 214 I HA 0.195 4.365 4.170 0.000 0.000 0.336 214 I C 0.909 177.022 176.117 -0.007 0.000 1.252 214 I CA 0.900 62.191 61.300 -0.014 0.000 1.427 214 I CB -1.821 36.169 38.000 -0.017 0.000 1.367 214 I HN 1.203 nan 8.210 nan 0.000 0.485 215 G N 3.471 112.268 108.800 -0.004 0.000 2.546 215 G HA2 -0.180 3.780 3.960 0.000 0.000 0.285 215 G HA3 -0.180 3.780 3.960 0.000 0.000 0.285 215 G C -0.572 174.332 174.900 0.006 0.000 1.105 215 G CA 0.113 45.214 45.100 0.001 0.000 1.189 215 G HN 1.056 nan 8.290 nan 0.000 0.534 216 D N -1.165 119.242 120.400 0.012 0.000 2.626 216 D HA 0.797 5.437 4.640 0.000 0.000 0.278 216 D C -0.390 175.927 176.300 0.028 0.000 1.211 216 D CA 0.408 54.420 54.000 0.019 0.000 0.903 216 D CB 2.284 43.095 40.800 0.019 0.000 1.408 216 D HN 0.316 nan 8.370 nan 0.000 0.454 217 T N 0.880 115.454 114.554 0.034 0.000 2.893 217 T HA 0.502 4.852 4.350 0.000 0.000 0.293 217 T C -1.038 173.693 174.700 0.052 0.000 1.027 217 T CA -0.541 61.583 62.100 0.040 0.000 0.988 217 T CB 0.930 69.818 68.868 0.034 0.000 1.043 217 T HN 0.162 nan 8.240 nan 0.000 0.461 218 L N 4.784 126.043 121.223 0.060 0.000 2.397 218 L HA 0.467 4.807 4.340 0.000 0.000 0.271 218 L C 1.232 178.139 176.870 0.062 0.000 1.148 218 L CA 0.304 55.190 54.840 0.078 0.000 0.825 218 L CB 1.157 43.264 42.059 0.079 0.000 1.117 218 L HN 0.954 nan 8.230 nan 0.000 0.456 219 T N -0.200 114.399 114.554 0.075 0.000 2.813 219 T HA 0.108 4.458 4.350 0.000 0.000 0.297 219 T C 1.025 175.753 174.700 0.047 0.000 1.036 219 T CA -0.240 61.894 62.100 0.056 0.000 1.044 219 T CB 0.473 69.375 68.868 0.058 0.000 0.993 219 T HN 0.707 nan 8.240 nan 0.000 0.535 220 E N 0.517 120.736 120.200 0.032 0.000 2.070 220 E HA -0.179 4.171 4.350 0.000 0.000 0.197 220 E C 2.118 178.734 176.600 0.026 0.000 1.004 220 E CA 1.969 58.381 56.400 0.020 0.000 0.805 220 E CB -0.445 29.264 29.700 0.014 0.000 0.744 220 E HN 0.849 nan 8.360 nan 0.000 0.451 221 T N 0.909 115.487 114.554 0.040 0.000 2.821 221 T HA -0.156 4.194 4.350 0.000 0.000 0.267 221 T C 1.809 176.564 174.700 0.092 0.000 1.046 221 T CA 1.162 63.293 62.100 0.052 0.000 1.139 221 T CB -0.140 68.759 68.868 0.051 0.000 0.871 221 T HN 0.252 nan 8.240 nan 0.000 0.454 222 Q N 0.144 120.020 119.800 0.126 0.000 2.079 222 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 222 Q C 2.281 178.304 176.000 0.038 0.000 0.974 222 Q CA 0.829 56.768 55.803 0.226 0.000 0.840 222 Q CB -0.276 28.644 28.738 0.304 0.000 0.898 222 Q HN 0.369 nan 8.270 nan 0.000 0.430 223 I N 0.982 121.542 120.570 -0.017 0.000 2.151 223 I HA -0.293 3.877 4.170 0.000 0.000 0.243 223 I C 2.382 178.449 176.117 -0.083 0.000 1.080 223 I CA 1.444 62.688 61.300 -0.093 0.000 1.339 223 I CB -1.081 36.886 38.000 -0.056 0.000 1.039 223 I HN 0.195 nan 8.210 nan 0.000 0.409 224 R N 0.788 121.278 120.500 -0.017 0.000 2.080 224 R HA -0.202 4.138 4.340 0.000 0.000 0.236 224 R C 2.219 178.547 176.300 0.047 0.000 1.137 224 R CA 1.842 57.948 56.100 0.009 0.000 0.943 224 R CB -0.656 29.653 30.300 0.015 0.000 0.846 224 R HN 0.532 nan 8.270 nan 0.000 0.431 225 E N 0.055 120.307 120.200 0.086 0.000 2.047 225 E HA -0.130 4.220 4.350 0.000 0.000 0.191 225 E C 2.190 178.892 176.600 0.171 0.000 0.987 225 E CA 0.745 57.271 56.400 0.209 0.000 0.799 225 E CB -0.166 29.745 29.700 0.352 0.000 0.752 225 E HN 0.234 nan 8.360 nan 0.000 0.449 226 L N 0.687 121.754 121.223 -0.260 0.000 1.978 226 L HA -0.263 4.077 4.340 0.000 0.000 0.218 226 L C 2.601 179.308 176.870 -0.273 0.000 1.075 226 L CA 1.441 55.829 54.840 -0.754 0.000 0.767 226 L CB -0.472 40.923 42.059 -1.107 0.000 0.890 226 L HN 0.331 nan 8.230 nan 0.000 0.434 227 L N -0.370 120.763 121.223 -0.151 0.000 1.976 227 L HA -0.345 3.995 4.340 0.000 0.000 0.223 227 L C 2.355 179.260 176.870 0.057 0.000 1.081 227 L CA 2.319 57.133 54.840 -0.044 0.000 0.784 227 L CB -1.075 40.974 42.059 -0.015 0.000 0.896 227 L HN 0.286 nan 8.230 nan 0.000 0.438 228 F N 0.546 120.491 119.950 -0.009 0.000 2.087 228 F HA -0.324 4.203 4.527 0.000 0.000 0.299 228 F C 2.265 178.114 175.800 0.082 0.000 1.100 228 F CA 2.272 60.297 58.000 0.042 0.000 1.226 228 F CB -0.527 38.509 39.000 0.061 0.000 0.983 228 F HN 0.275 nan 8.300 nan 0.000 0.479 229 D N 0.405 120.924 120.400 0.198 0.000 2.123 229 D HA -0.187 4.453 4.640 0.000 0.000 0.196 229 D C 2.398 178.754 176.300 0.093 0.000 0.992 229 D CA 1.706 55.811 54.000 0.175 0.000 0.833 229 D CB -0.548 40.479 40.800 0.377 0.000 0.954 229 D HN 0.337 nan 8.370 nan 0.000 0.455 230 L N 0.904 122.168 121.223 0.069 0.000 2.056 230 L HA -0.126 4.214 4.340 0.000 0.000 0.207 230 L C 2.303 179.257 176.870 0.140 0.000 1.078 230 L CA 1.082 56.016 54.840 0.155 0.000 0.749 230 L CB -0.381 41.732 42.059 0.090 0.000 0.901 230 L HN -0.002 nan 8.230 nan 0.000 0.433 231 E N 0.040 120.243 120.200 0.004 0.000 2.209 231 E HA -0.223 4.127 4.350 0.000 0.000 0.196 231 E C 2.218 178.777 176.600 -0.068 0.000 0.993 231 E CA 1.064 57.444 56.400 -0.032 0.000 0.819 231 E CB -0.105 29.535 29.700 -0.099 0.000 0.745 231 E HN 0.529 nan 8.360 nan 0.000 0.477 232 L N 0.099 121.239 121.223 -0.137 0.000 2.145 232 L HA 0.022 4.362 4.340 0.000 0.000 0.201 232 L C 2.652 179.537 176.870 0.026 0.000 1.075 232 L CA 0.625 55.386 54.840 -0.132 0.000 0.773 232 L CB -0.580 41.337 42.059 -0.237 0.000 0.936 232 L HN 0.091 nan 8.230 nan 0.000 0.451 233 A N 0.042 122.960 122.820 0.163 0.000 1.873 233 A HA -0.334 3.986 4.320 0.000 0.000 0.218 233 A C 2.209 179.887 177.584 0.157 0.000 1.193 233 A CA 2.004 54.260 52.037 0.365 0.000 0.629 233 A CB -1.151 18.188 19.000 0.566 0.000 0.826 233 A HN 0.459 nan 8.150 nan 0.000 0.447 234 Y N 0.979 121.116 120.300 -0.271 0.000 2.151 234 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 234 Y C 2.213 177.900 175.900 -0.354 0.000 1.166 234 Y CA 2.324 59.913 58.100 -0.851 0.000 1.163 234 Y CB -0.358 37.574 38.460 -0.880 0.000 0.974 234 Y HN 0.355 nan 8.280 nan 0.000 0.511 235 K N -0.861 119.362 120.400 -0.294 0.000 2.148 235 K HA -0.104 4.216 4.320 0.000 0.000 0.204 235 K C 2.328 178.806 176.600 -0.203 0.000 1.050 235 K CA 1.317 57.433 56.287 -0.284 0.000 0.942 235 K CB -0.178 32.222 32.500 -0.167 0.000 0.724 235 K HN 0.166 nan 8.250 nan 0.000 0.446 236 S N 0.864 116.469 115.700 -0.158 0.000 2.355 236 S HA -0.117 4.353 4.470 0.000 0.000 0.222 236 S C 1.606 175.960 174.600 -0.410 0.000 1.031 236 S CA 0.965 59.060 58.200 -0.175 0.000 0.993 236 S CB -0.302 62.907 63.200 0.014 0.000 0.859 236 S HN 0.303 nan 8.310 nan 0.000 0.453 237 F N 1.412 120.901 119.950 -0.768 0.000 2.095 237 F HA -0.203 4.324 4.527 0.000 0.000 0.298 237 F C 2.105 177.612 175.800 -0.488 0.000 1.104 237 F CA 1.480 59.014 58.000 -0.777 0.000 1.232 237 F CB -0.671 37.994 39.000 -0.559 0.000 0.987 237 F HN 0.228 nan 8.300 nan 0.000 0.475 238 Y N 0.920 120.835 120.300 -0.641 0.000 2.128 238 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 238 Y C 2.458 178.038 175.900 -0.534 0.000 1.154 238 Y CA 1.652 59.349 58.100 -0.672 0.000 1.149 238 Y CB -1.058 36.998 38.460 -0.673 0.000 0.976 238 Y HN 0.121 nan 8.280 nan 0.000 0.505 239 A N -0.580 122.030 122.820 -0.350 0.000 2.024 239 A HA -0.176 4.144 4.320 0.000 0.000 0.220 239 A C 1.959 179.350 177.584 -0.323 0.000 1.164 239 A CA 1.581 53.444 52.037 -0.290 0.000 0.643 239 A CB -0.998 17.903 19.000 -0.165 0.000 0.806 239 A HN 0.448 nan 8.150 nan 0.000 0.451 240 L N -0.687 120.290 121.223 -0.409 0.000 2.610 240 L HA 0.205 4.545 4.340 0.000 0.000 0.232 240 L C 0.677 177.347 176.870 -0.334 0.000 1.149 240 L CA 0.748 55.404 54.840 -0.305 0.000 0.872 240 L CB -0.489 41.364 42.059 -0.344 0.000 0.992 240 L HN 0.331 nan 8.230 nan 0.000 0.447 241 L N 0.000 120.898 121.223 -0.542 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.483 54.840 -0.595 0.000 0.813 241 L CB 0.000 41.547 42.059 -0.853 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502