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_A 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 0.000 175.786 175.800 -0.023 0.000 0.967 148 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 148 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 149 N N 1.888 120.701 118.700 0.189 0.000 2.422 149 N HA 0.403 5.143 4.740 0.000 0.000 0.264 149 N C 0.505 176.003 175.510 -0.019 0.000 1.063 149 N CA 0.551 53.583 53.050 -0.029 0.000 0.959 149 N CB 1.911 40.233 38.487 -0.275 0.000 1.087 149 N HN 0.810 nan 8.380 nan 0.000 0.483 150 A N 5.215 128.012 122.820 -0.037 0.000 1.865 150 A HA -0.194 4.126 4.320 0.000 0.000 0.217 150 A C 2.061 179.653 177.584 0.014 0.000 1.191 150 A CA 1.631 53.669 52.037 0.002 0.000 0.623 150 A CB -0.511 18.483 19.000 -0.010 0.000 0.826 150 A HN 0.822 nan 8.150 nan 0.000 0.444 151 K N -1.327 119.041 120.400 -0.053 0.000 2.057 151 K HA -0.166 4.154 4.320 0.000 0.000 0.207 151 K C 1.860 178.564 176.600 0.173 0.000 1.049 151 K CA 1.712 58.007 56.287 0.012 0.000 0.931 151 K CB -0.373 32.097 32.500 -0.050 0.000 0.714 151 K HN 0.725 nan 8.250 nan 0.000 0.440 152 Y N 0.061 120.405 120.300 0.073 0.000 2.097 152 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 152 Y C 2.366 178.334 175.900 0.113 0.000 1.152 152 Y CA 0.571 58.722 58.100 0.086 0.000 1.136 152 Y CB -0.322 38.198 38.460 0.101 0.000 0.975 152 Y HN -0.139 nan 8.280 nan 0.000 0.498 153 V N 0.472 120.551 119.914 0.275 0.000 2.278 153 V HA -0.417 3.703 4.120 0.000 0.000 0.251 153 V C 2.573 178.802 176.094 0.225 0.000 1.062 153 V CA 1.963 64.407 62.300 0.239 0.000 1.038 153 V CB -1.356 30.538 31.823 0.119 0.000 0.646 153 V HN 0.525 nan 8.190 nan 0.000 0.447 154 A N -0.946 121.972 122.820 0.163 0.000 1.902 154 A HA -0.273 4.047 4.320 0.000 0.000 0.217 154 A C 2.228 179.886 177.584 0.124 0.000 1.181 154 A CA 2.053 54.169 52.037 0.131 0.000 0.623 154 A CB -0.517 18.539 19.000 0.093 0.000 0.818 154 A HN 0.630 nan 8.150 nan 0.000 0.443 155 E N -0.459 119.821 120.200 0.133 0.000 2.031 155 E HA -0.121 4.229 4.350 0.000 0.000 0.193 155 E C 2.356 178.987 176.600 0.051 0.000 0.994 155 E CA 1.030 57.482 56.400 0.087 0.000 0.800 155 E CB -0.263 29.494 29.700 0.094 0.000 0.752 155 E HN 0.590 nan 8.360 nan 0.000 0.447 156 A N 0.422 123.287 122.820 0.074 0.000 1.883 156 A HA -0.226 4.094 4.320 0.000 0.000 0.217 156 A C 2.382 180.019 177.584 0.088 0.000 1.186 156 A CA 2.215 54.247 52.037 -0.008 0.000 0.624 156 A CB -1.136 17.859 19.000 -0.008 0.000 0.822 156 A HN 0.275 nan 8.150 nan 0.000 0.444 157 T N -0.151 114.535 114.554 0.220 0.000 2.653 157 T HA -0.145 4.205 4.350 0.000 0.000 0.268 157 T C 1.921 176.650 174.700 0.047 0.000 1.035 157 T CA 1.775 64.006 62.100 0.218 0.000 1.154 157 T CB -0.765 68.255 68.868 0.254 0.000 0.862 157 T HN 0.629 nan 8.240 nan 0.000 0.441 158 G N 1.888 110.705 108.800 0.028 0.000 2.404 158 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 158 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 158 G C 1.661 176.524 174.900 -0.062 0.000 1.174 158 G CA 0.649 45.736 45.100 -0.023 0.000 0.780 158 G HN 0.379 nan 8.290 nan 0.000 0.537 159 N N 0.691 119.343 118.700 -0.080 0.000 2.018 159 N HA -0.119 4.621 4.740 0.000 0.000 0.196 159 N C 1.905 177.303 175.510 -0.187 0.000 1.043 159 N CA 0.991 53.950 53.050 -0.151 0.000 0.856 159 N CB -0.764 37.601 38.487 -0.203 0.000 1.042 159 N HN 0.365 nan 8.380 nan 0.000 0.423 160 F N 1.455 121.264 119.950 -0.235 0.000 2.048 160 F HA -0.245 4.282 4.527 0.000 0.000 0.296 160 F C 2.270 177.884 175.800 -0.310 0.000 1.109 160 F CA 1.311 59.133 58.000 -0.297 0.000 1.214 160 F CB -0.407 38.324 39.000 -0.449 0.000 0.963 160 F HN 0.035 nan 8.300 nan 0.000 0.491 161 I N -1.114 119.379 120.570 -0.129 0.000 2.614 161 I HA -0.228 3.942 4.170 0.000 0.000 0.258 161 I C 2.049 178.086 176.117 -0.134 0.000 1.189 161 I CA 1.196 62.393 61.300 -0.172 0.000 1.462 161 I CB -0.786 37.101 38.000 -0.189 0.000 1.092 161 I HN 0.198 nan 8.210 nan 0.000 0.442 162 T N 0.886 115.365 114.554 -0.125 0.000 2.732 162 T HA -0.010 4.340 4.350 0.000 0.000 0.261 162 T C 1.226 175.828 174.700 -0.163 0.000 1.040 162 T CA 0.490 62.509 62.100 -0.135 0.000 1.145 162 T CB -0.260 68.538 68.868 -0.118 0.000 0.866 162 T HN 0.003 nan 8.240 nan 0.000 0.427 166 A N 1.196 123.813 122.820 -0.338 0.000 1.897 166 A HA 0.022 4.342 4.320 0.000 0.000 0.215 166 A C 2.223 179.578 177.584 -0.381 0.000 1.181 166 A CA 1.073 52.730 52.037 -0.634 0.000 0.620 166 A CB -0.708 17.820 19.000 -0.787 0.000 0.821 166 A HN 0.198 nan 8.150 nan 0.000 0.443 167 L N -0.505 120.598 121.223 -0.200 0.000 2.079 167 L HA -0.222 4.118 4.340 0.000 0.000 0.210 167 L C 2.318 179.145 176.870 -0.072 0.000 1.081 167 L CA 1.798 56.579 54.840 -0.098 0.000 0.752 167 L CB -0.414 41.585 42.059 -0.101 0.000 0.896 167 L HN 0.306 nan 8.230 nan 0.000 0.433 168 K N -0.180 120.165 120.400 -0.091 0.000 2.442 168 K HA -0.041 4.279 4.320 0.000 0.000 0.198 168 K C 1.606 178.175 176.600 -0.052 0.000 1.042 168 K CA 0.738 56.989 56.287 -0.061 0.000 0.958 168 K CB 0.047 32.510 32.500 -0.063 0.000 0.766 168 K HN 0.290 nan 8.250 nan 0.000 0.474 169 L N 0.255 121.430 121.223 -0.079 0.000 2.693 169 L HA 0.131 4.471 4.340 0.000 0.000 0.235 169 L C -0.232 176.681 176.870 0.072 0.000 1.127 169 L CA -0.115 54.707 54.840 -0.031 0.000 0.914 169 L CB 0.220 42.221 42.059 -0.096 0.000 1.193 169 L HN 0.217 nan 8.230 nan 0.000 0.502 170 N N -1.460 117.281 118.700 0.069 0.000 2.994 170 N HA -0.205 4.535 4.740 0.000 0.000 0.246 170 N C -0.295 175.331 175.510 0.193 0.000 1.061 170 N CA 0.545 53.657 53.050 0.103 0.000 0.845 170 N CB -1.662 36.868 38.487 0.073 0.000 1.119 170 N HN 0.296 nan 8.380 nan 0.000 0.551 171 Y N 1.219 121.504 120.300 -0.026 0.000 2.721 171 Y HA -0.084 4.466 4.550 0.000 0.000 0.329 171 Y C 1.816 177.700 175.900 -0.026 0.000 1.211 171 Y CA 0.551 58.636 58.100 -0.025 0.000 1.512 171 Y CB 0.365 38.804 38.460 -0.035 0.000 1.249 171 Y HN 0.273 nan 8.280 nan 0.000 0.549 172 N N 0.880 119.626 118.700 0.077 0.000 2.082 172 N HA 0.187 4.927 4.740 0.000 0.000 0.228 172 N C -0.563 174.962 175.510 0.025 0.000 1.341 172 N CA -0.083 52.995 53.050 0.047 0.000 0.873 172 N CB 0.236 38.747 38.487 0.039 0.000 1.137 172 N HN 0.377 nan 8.380 nan 0.000 0.505 173 A N 0.929 123.743 122.820 -0.010 0.000 2.293 173 A HA 0.422 4.742 4.320 0.000 0.000 0.302 173 A C 1.212 178.802 177.584 0.009 0.000 1.119 173 A CA -0.546 51.483 52.037 -0.014 0.000 0.823 173 A CB 1.127 20.096 19.000 -0.051 0.000 1.097 173 A HN 0.191 nan 8.150 nan 0.000 0.491 174 K N 0.376 120.788 120.400 0.020 0.000 2.009 174 K HA -0.226 4.094 4.320 0.000 0.000 0.210 174 K C 0.984 177.611 176.600 0.045 0.000 1.049 174 K CA 2.104 58.415 56.287 0.039 0.000 0.929 174 K CB -0.325 32.179 32.500 0.006 0.000 0.714 174 K HN 0.779 nan 8.250 nan 0.000 0.440 175 D N 0.575 120.978 120.400 0.004 0.000 3.691 175 D HA -0.278 4.362 4.640 0.000 0.000 0.228 175 D C 1.968 178.270 176.300 0.003 0.000 1.236 175 D CA 2.389 56.384 54.000 -0.009 0.000 0.888 175 D CB -0.265 40.503 40.800 -0.052 0.000 0.969 175 D HN 0.545 nan 8.370 nan 0.000 0.560 176 Q N -1.212 118.572 119.800 -0.027 0.000 2.324 176 Q HA 0.175 4.515 4.340 0.000 0.000 0.207 176 Q C 2.543 178.596 176.000 0.088 0.000 0.928 176 Q CA 0.235 56.019 55.803 -0.032 0.000 0.890 176 Q CB 0.250 28.828 28.738 -0.267 0.000 1.001 176 Q HN 0.290 nan 8.270 nan 0.000 0.517 177 L N 0.114 121.391 121.223 0.090 0.000 2.307 177 L HA -0.023 4.317 4.340 0.000 0.000 0.211 177 L C 2.557 179.471 176.870 0.074 0.000 1.099 177 L CA 0.634 55.524 54.840 0.084 0.000 0.816 177 L CB -0.509 41.586 42.059 0.061 0.000 0.952 177 L HN 0.353 nan 8.230 nan 0.000 0.455 178 H N 1.561 120.641 119.070 0.016 0.000 2.290 178 H HA -0.127 4.429 4.556 0.000 0.000 0.298 178 H C -0.518 174.811 175.328 0.002 0.000 1.087 178 H CA 1.958 58.014 56.048 0.014 0.000 1.291 178 H CB -0.764 29.007 29.762 0.014 0.000 1.369 178 H HN 0.129 nan 8.280 nan 0.000 0.492 179 P HA -0.140 nan 4.420 nan 0.000 0.214 179 P C 2.105 179.318 177.300 -0.145 0.000 1.163 179 P CA 1.224 64.229 63.100 -0.158 0.000 0.883 179 P CB -0.203 31.485 31.700 -0.019 0.000 0.788 180 L N -1.595 119.584 121.223 -0.073 0.000 2.042 180 L HA -0.189 4.151 4.340 0.000 0.000 0.210 180 L C 2.508 179.301 176.870 -0.128 0.000 1.076 180 L CA 1.373 56.166 54.840 -0.078 0.000 0.749 180 L CB -0.789 41.250 42.059 -0.033 0.000 0.893 180 L HN 0.012 nan 8.230 nan 0.000 0.432 181 L N -1.053 120.093 121.223 -0.129 0.000 2.095 181 L HA -0.095 4.245 4.340 0.000 0.000 0.204 181 L C 2.846 179.621 176.870 -0.159 0.000 1.080 181 L CA 0.876 55.635 54.840 -0.136 0.000 0.759 181 L CB -0.516 41.498 42.059 -0.074 0.000 0.914 181 L HN 0.227 nan 8.230 nan 0.000 0.439 182 A N 0.313 123.007 122.820 -0.210 0.000 1.873 182 A HA -0.274 4.046 4.320 0.000 0.000 0.218 182 A C 2.063 179.548 177.584 -0.165 0.000 1.193 182 A CA 2.003 53.911 52.037 -0.214 0.000 0.629 182 A CB -0.535 18.259 19.000 -0.343 0.000 0.826 182 A HN 0.459 nan 8.150 nan 0.000 0.447 183 E N -0.866 119.236 120.200 -0.163 0.000 2.051 183 E HA -0.192 4.158 4.350 0.000 0.000 0.192 183 E C 1.985 178.485 176.600 -0.167 0.000 0.991 183 E CA 1.215 57.530 56.400 -0.142 0.000 0.799 183 E CB -0.303 29.323 29.700 -0.124 0.000 0.748 183 E HN 0.520 nan 8.360 nan 0.000 0.449 184 L N 0.772 121.868 121.223 -0.211 0.000 2.012 184 L HA -0.202 4.138 4.340 0.000 0.000 0.210 184 L C 2.143 178.843 176.870 -0.283 0.000 1.073 184 L CA 1.553 56.206 54.840 -0.313 0.000 0.748 184 L CB -0.354 41.465 42.059 -0.400 0.000 0.891 184 L HN 0.087 nan 8.230 nan 0.000 0.431 185 L N -0.814 120.294 121.223 -0.193 0.000 2.093 185 L HA -0.158 4.182 4.340 0.000 0.000 0.208 185 L C 2.296 179.117 176.870 -0.081 0.000 1.085 185 L CA 1.641 56.411 54.840 -0.116 0.000 0.755 185 L CB -0.427 41.590 42.059 -0.070 0.000 0.904 185 L HN 0.271 nan 8.230 nan 0.000 0.435 186 I N -1.284 119.229 120.570 -0.095 0.000 2.142 186 I HA -0.332 3.838 4.170 0.000 0.000 0.240 186 I C 2.620 178.681 176.117 -0.093 0.000 1.078 186 I CA 1.531 62.782 61.300 -0.081 0.000 1.343 186 I CB -0.576 37.371 38.000 -0.089 0.000 1.046 186 I HN 0.365 nan 8.210 nan 0.000 0.405 187 S N 1.291 116.917 115.700 -0.123 0.000 2.368 187 S HA -0.177 4.293 4.470 0.000 0.000 0.225 187 S C 2.061 176.616 174.600 -0.075 0.000 1.030 187 S CA 1.102 59.232 58.200 -0.117 0.000 0.999 187 S CB -1.007 62.117 63.200 -0.126 0.000 0.844 187 S HN 0.388 nan 8.310 nan 0.000 0.459 188 I N 2.561 123.062 120.570 -0.115 0.000 2.208 188 I HA -0.219 3.951 4.170 0.000 0.000 0.245 188 I C 2.733 178.934 176.117 0.140 0.000 1.097 188 I CA 1.798 63.078 61.300 -0.034 0.000 1.363 188 I CB -0.559 37.418 38.000 -0.039 0.000 1.051 188 I HN 0.380 nan 8.210 nan 0.000 0.413 189 N N 0.503 119.255 118.700 0.088 0.000 2.309 189 N HA -0.163 4.577 4.740 0.000 0.000 0.182 189 N C 1.950 177.513 175.510 0.088 0.000 1.018 189 N CA 0.878 53.993 53.050 0.108 0.000 0.876 189 N CB -0.027 38.492 38.487 0.054 0.000 0.972 189 N HN 0.120 nan 8.380 nan 0.000 0.434 190 R N -0.157 120.357 120.500 0.024 0.000 2.090 190 R HA -0.053 4.287 4.340 0.000 0.000 0.228 190 R C 2.022 178.388 176.300 0.111 0.000 1.110 190 R CA 1.259 57.333 56.100 -0.045 0.000 0.973 190 R CB -0.201 29.929 30.300 -0.284 0.000 0.869 190 R HN 0.284 nan 8.270 nan 0.000 0.440 191 V N -1.236 118.804 119.914 0.211 0.000 2.488 191 V HA 0.033 4.153 4.120 0.000 0.000 0.246 191 V C 0.766 177.084 176.094 0.373 0.000 1.046 191 V CA 1.864 64.371 62.300 0.345 0.000 1.053 191 V CB 0.262 32.278 31.823 0.322 0.000 0.679 191 V HN 0.322 nan 8.190 nan 0.000 0.458 192 T N -1.018 113.725 114.554 0.315 0.000 2.830 192 T HA 0.421 4.771 4.350 0.000 0.000 0.322 192 T C 0.077 174.936 174.700 0.265 0.000 1.501 192 T CA -0.548 61.750 62.100 0.331 0.000 1.036 192 T CB 1.714 70.831 68.868 0.415 0.000 1.379 192 T HN 0.379 nan 8.240 nan 0.000 0.493 193 R N 1.135 121.767 120.500 0.221 0.000 2.334 193 R HA 0.212 4.552 4.340 0.000 0.000 0.212 193 R C -0.247 176.168 176.300 0.191 0.000 0.897 193 R CA -0.519 55.689 56.100 0.180 0.000 1.056 193 R CB 0.053 30.427 30.300 0.123 0.000 1.046 193 R HN 0.551 nan 8.270 nan 0.000 0.513 194 D N 2.454 122.990 120.400 0.228 0.000 2.478 194 D HA -0.066 4.574 4.640 0.000 0.000 0.234 194 D C -0.123 176.344 176.300 0.278 0.000 1.154 194 D CA 0.899 55.033 54.000 0.225 0.000 0.874 194 D CB 0.619 41.563 40.800 0.240 0.000 1.198 194 D HN -0.016 nan 8.370 nan 0.000 0.455 195 D N -0.375 120.144 120.400 0.198 0.000 2.383 195 D HA 0.502 5.142 4.640 0.000 0.000 0.248 195 D C -0.653 175.822 176.300 0.291 0.000 1.170 195 D CA -0.180 53.901 54.000 0.136 0.000 0.977 195 D CB 0.467 41.293 40.800 0.043 0.000 1.120 195 D HN 0.305 nan 8.370 nan 0.000 0.481 196 F N -1.612 118.403 119.950 0.109 0.000 2.744 196 F HA 0.312 4.839 4.527 0.000 0.000 0.311 196 F C -0.909 174.954 175.800 0.106 0.000 1.144 196 F CA -1.444 56.620 58.000 0.107 0.000 0.938 196 F CB 0.473 39.558 39.000 0.142 0.000 1.292 196 F HN 0.214 nan 8.300 nan 0.000 0.444 197 E N 2.360 122.712 120.200 0.254 0.000 2.614 197 E HA 0.100 4.450 4.350 0.000 0.000 0.245 197 E C 0.287 176.986 176.600 0.164 0.000 1.039 197 E CA 1.402 57.897 56.400 0.159 0.000 0.948 197 E CB -0.373 29.420 29.700 0.156 0.000 0.937 197 E HN 0.734 nan 8.360 nan 0.000 0.498 198 N N 2.675 121.400 118.700 0.041 0.000 2.994 198 N HA -0.228 4.512 4.740 0.000 0.000 0.221 198 N C 0.946 176.427 175.510 -0.050 0.000 0.900 198 N CA 0.951 54.039 53.050 0.065 0.000 1.008 198 N CB -0.795 37.800 38.487 0.180 0.000 1.053 198 N HN 0.677 nan 8.380 nan 0.000 0.580 199 R N 1.459 121.706 120.500 -0.421 0.000 2.097 199 R HA -0.124 4.216 4.340 0.000 0.000 0.236 199 R C 1.776 177.957 176.300 -0.199 0.000 1.135 199 R CA 2.532 58.275 56.100 -0.595 0.000 0.934 199 R CB -0.304 29.388 30.300 -1.013 0.000 0.846 199 R HN 0.298 nan 8.270 nan 0.000 0.431 200 S N 0.957 116.570 115.700 -0.145 0.000 2.419 200 S HA -0.097 4.373 4.470 0.000 0.000 0.235 200 S C 1.755 176.350 174.600 -0.008 0.000 1.019 200 S CA 0.892 59.055 58.200 -0.060 0.000 0.982 200 S CB -0.147 63.022 63.200 -0.051 0.000 0.789 200 S HN 0.222 nan 8.310 nan 0.000 0.490 201 K N 1.764 122.183 120.400 0.031 0.000 2.057 201 K HA 0.122 4.442 4.320 0.000 0.000 0.206 201 K C 1.938 178.672 176.600 0.224 0.000 1.050 201 K CA 0.990 57.330 56.287 0.088 0.000 0.935 201 K CB -0.756 31.841 32.500 0.161 0.000 0.715 201 K HN 0.406 nan 8.250 nan 0.000 0.439 202 L N 0.319 121.696 121.223 0.257 0.000 2.017 202 L HA -0.180 4.160 4.340 0.000 0.000 0.208 202 L C 2.457 179.448 176.870 0.202 0.000 1.073 202 L CA 1.166 56.180 54.840 0.291 0.000 0.745 202 L CB -0.514 41.639 42.059 0.157 0.000 0.894 202 L HN 0.076 nan 8.230 nan 0.000 0.432 203 I N 0.229 120.856 120.570 0.095 0.000 2.151 203 I HA -0.356 3.814 4.170 0.000 0.000 0.243 203 I C 2.241 178.401 176.117 0.071 0.000 1.080 203 I CA 1.833 63.170 61.300 0.061 0.000 1.339 203 I CB -0.416 37.594 38.000 0.017 0.000 1.039 203 I HN 0.315 nan 8.210 nan 0.000 0.409 204 D N -0.148 120.273 120.400 0.036 0.000 2.144 204 D HA -0.219 4.421 4.640 0.000 0.000 0.199 204 D C 2.005 178.281 176.300 -0.040 0.000 0.984 204 D CA 1.376 55.352 54.000 -0.040 0.000 0.834 204 D CB -0.116 40.612 40.800 -0.120 0.000 0.955 204 D HN 0.303 nan 8.370 nan 0.000 0.465 205 W N 1.205 122.517 121.300 0.021 0.000 2.358 205 W HA -0.107 4.553 4.660 0.000 0.000 0.303 205 W C 2.425 178.964 176.519 0.034 0.000 1.208 205 W CA 1.241 58.603 57.345 0.029 0.000 1.274 205 W CB -0.465 29.015 29.460 0.032 0.000 1.138 205 W HN 0.114 nan 8.180 nan 0.000 0.515 206 I N -1.873 118.857 120.570 0.267 0.000 2.264 206 I HA -0.264 3.906 4.170 0.000 0.000 0.248 206 I C 1.816 178.028 176.117 0.157 0.000 1.111 206 I CA 1.601 63.019 61.300 0.196 0.000 1.382 206 I CB -1.182 36.899 38.000 0.135 0.000 1.060 206 I HN -0.167 nan 8.210 nan 0.000 0.418 207 V N 1.381 121.355 119.914 0.100 0.000 2.287 207 V HA -0.278 3.842 4.120 0.000 0.000 0.248 207 V C 2.911 179.033 176.094 0.048 0.000 1.053 207 V CA 2.549 64.881 62.300 0.054 0.000 1.027 207 V CB -1.085 30.747 31.823 0.014 0.000 0.646 207 V HN 0.478 nan 8.190 nan 0.000 0.447 208 R N -0.274 120.255 120.500 0.048 0.000 2.075 208 R HA -0.098 4.242 4.340 0.000 0.000 0.232 208 R C 2.262 178.623 176.300 0.101 0.000 1.126 208 R CA 1.554 57.675 56.100 0.035 0.000 0.963 208 R CB -0.174 30.096 30.300 -0.049 0.000 0.858 208 R HN 0.379 nan 8.270 nan 0.000 0.435 209 I N 1.103 121.779 120.570 0.176 0.000 2.202 209 I HA -0.272 3.898 4.170 0.000 0.000 0.242 209 I C 2.206 178.376 176.117 0.087 0.000 1.091 209 I CA 1.312 62.713 61.300 0.168 0.000 1.368 209 I CB -1.331 36.794 38.000 0.209 0.000 1.058 209 I HN 0.416 nan 8.210 nan 0.000 0.410 210 N N 1.486 120.231 118.700 0.075 0.000 2.149 210 N HA -0.223 4.517 4.740 0.000 0.000 0.188 210 N C 1.662 177.159 175.510 -0.021 0.000 1.019 210 N CA 1.268 54.312 53.050 -0.011 0.000 0.857 210 N CB 0.053 38.545 38.487 0.009 0.000 0.997 210 N HN 0.296 nan 8.380 nan 0.000 0.426 211 K N 0.291 120.694 120.400 0.006 0.000 2.442 211 K HA 0.029 4.349 4.320 0.000 0.000 0.198 211 K C 0.214 176.814 176.600 0.000 0.000 1.044 211 K CA 0.261 56.548 56.287 -0.001 0.000 0.948 211 K CB 0.053 32.554 32.500 0.002 0.000 0.762 211 K HN 0.210 nan 8.250 nan 0.000 0.472 212 L N 1.385 122.613 121.223 0.009 0.000 2.397 212 L HA 0.065 4.405 4.340 0.000 0.000 0.271 212 L C 0.704 177.570 176.870 -0.007 0.000 1.148 212 L CA -0.632 54.214 54.840 0.010 0.000 0.825 212 L CB 1.085 43.161 42.059 0.029 0.000 1.117 212 L HN 0.058 nan 8.230 nan 0.000 0.456 213 S N 3.566 119.262 115.700 -0.006 0.000 2.600 213 S HA 0.384 4.854 4.470 0.000 0.000 0.265 213 S C 0.139 174.731 174.600 -0.014 0.000 1.325 213 S CA -0.982 57.211 58.200 -0.012 0.000 1.002 213 S CB 0.655 63.850 63.200 -0.009 0.000 0.921 213 S HN 0.513 nan 8.310 nan 0.000 0.554 214 I N -0.790 119.769 120.570 -0.018 0.000 2.683 214 I HA 0.464 4.634 4.170 0.000 0.000 0.286 214 I C 1.141 177.249 176.117 -0.015 0.000 1.175 214 I CA 0.415 61.703 61.300 -0.019 0.000 1.429 214 I CB -0.980 37.008 38.000 -0.021 0.000 1.371 214 I HN 1.115 nan 8.210 nan 0.000 0.569 215 G N 3.524 112.315 108.800 -0.016 0.000 2.249 215 G HA2 -0.255 3.705 3.960 0.000 0.000 0.273 215 G HA3 -0.255 3.705 3.960 0.000 0.000 0.273 215 G C -0.257 174.640 174.900 -0.006 0.000 1.036 215 G CA 0.386 45.478 45.100 -0.013 0.000 0.824 215 G HN 0.958 nan 8.290 nan 0.000 0.504 216 D N 0.092 120.490 120.400 -0.002 0.000 2.362 216 D HA 0.665 5.305 4.640 0.000 0.000 0.247 216 D C 0.572 176.881 176.300 0.013 0.000 1.050 216 D CA 0.569 54.573 54.000 0.007 0.000 0.839 216 D CB 1.706 42.511 40.800 0.009 0.000 1.283 216 D HN 0.326 nan 8.370 nan 0.000 0.477 217 T N 0.652 115.218 114.554 0.020 0.000 2.912 217 T HA 0.511 4.861 4.350 0.000 0.000 0.288 217 T C -0.011 174.717 174.700 0.047 0.000 1.030 217 T CA -0.802 61.314 62.100 0.027 0.000 1.020 217 T CB 1.198 70.077 68.868 0.019 0.000 1.056 217 T HN 0.128 nan 8.240 nan 0.000 0.480 218 L N 2.460 123.720 121.223 0.062 0.000 2.461 218 L HA 0.380 4.720 4.340 0.000 0.000 0.272 218 L C 1.218 178.132 176.870 0.074 0.000 1.197 218 L CA 0.609 55.504 54.840 0.092 0.000 0.836 218 L CB 0.944 43.065 42.059 0.102 0.000 1.105 218 L HN 1.008 nan 8.230 nan 0.000 0.477 219 T N 0.763 115.369 114.554 0.086 0.000 2.882 219 T HA 0.146 4.496 4.350 0.000 0.000 0.287 219 T C 1.178 175.917 174.700 0.065 0.000 1.014 219 T CA -0.129 62.010 62.100 0.065 0.000 1.049 219 T CB 0.587 69.490 68.868 0.059 0.000 1.001 219 T HN 0.757 nan 8.240 nan 0.000 0.525 220 E N 1.229 121.457 120.200 0.048 0.000 2.204 220 E HA -0.117 4.233 4.350 0.000 0.000 0.195 220 E C 1.762 178.391 176.600 0.048 0.000 0.990 220 E CA 1.496 57.922 56.400 0.042 0.000 0.821 220 E CB -0.442 29.277 29.700 0.031 0.000 0.750 220 E HN 0.636 nan 8.360 nan 0.000 0.477 221 T N 1.194 115.782 114.554 0.056 0.000 2.737 221 T HA -0.161 4.189 4.350 0.000 0.000 0.265 221 T C 1.867 176.627 174.700 0.100 0.000 1.038 221 T CA 1.429 63.566 62.100 0.061 0.000 1.144 221 T CB -0.202 68.697 68.868 0.052 0.000 0.866 221 T HN 0.219 nan 8.240 nan 0.000 0.434 222 Q N 0.483 120.364 119.800 0.136 0.000 2.124 222 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 222 Q C 2.482 178.567 176.000 0.142 0.000 0.977 222 Q CA 1.323 57.274 55.803 0.247 0.000 0.850 222 Q CB -0.590 28.334 28.738 0.310 0.000 0.901 222 Q HN 0.715 nan 8.270 nan 0.000 0.429 223 I N -0.796 119.808 120.570 0.056 0.000 2.252 223 I HA -0.239 3.931 4.170 0.000 0.000 0.245 223 I C 2.003 178.109 176.117 -0.018 0.000 1.102 223 I CA 1.380 62.664 61.300 -0.027 0.000 1.385 223 I CB -0.150 37.844 38.000 -0.009 0.000 1.064 223 I HN -0.065 nan 8.210 nan 0.000 0.414 224 R N 0.657 121.177 120.500 0.034 0.000 2.091 224 R HA -0.195 4.145 4.340 0.000 0.000 0.238 224 R C 2.385 178.752 176.300 0.111 0.000 1.136 224 R CA 1.924 58.060 56.100 0.061 0.000 0.959 224 R CB -0.739 29.595 30.300 0.056 0.000 0.856 224 R HN 0.622 nan 8.270 nan 0.000 0.437 225 E N 1.175 121.460 120.200 0.143 0.000 2.038 225 E HA -0.194 4.156 4.350 0.000 0.000 0.195 225 E C 2.108 178.871 176.600 0.273 0.000 1.000 225 E CA 0.893 57.442 56.400 0.248 0.000 0.803 225 E CB -0.044 29.864 29.700 0.346 0.000 0.750 225 E HN 0.259 nan 8.360 nan 0.000 0.448 226 L N 0.966 122.190 121.223 0.002 0.000 2.013 226 L HA -0.234 4.106 4.340 0.000 0.000 0.212 226 L C 2.703 179.474 176.870 -0.165 0.000 1.073 226 L CA 1.200 55.766 54.840 -0.458 0.000 0.753 226 L CB -0.330 41.131 42.059 -0.998 0.000 0.890 226 L HN 0.335 nan 8.230 nan 0.000 0.432 227 L N -1.216 119.961 121.223 -0.077 0.000 2.013 227 L HA -0.328 4.012 4.340 0.000 0.000 0.212 227 L C 2.488 179.401 176.870 0.071 0.000 1.073 227 L CA 1.756 56.589 54.840 -0.011 0.000 0.753 227 L CB -0.368 41.695 42.059 0.006 0.000 0.890 227 L HN 0.234 nan 8.230 nan 0.000 0.432 228 F N 0.973 120.936 119.950 0.022 0.000 2.102 228 F HA -0.293 4.234 4.527 0.000 0.000 0.298 228 F C 2.130 177.984 175.800 0.090 0.000 1.105 228 F CA 2.062 60.096 58.000 0.057 0.000 1.239 228 F CB -0.297 38.746 39.000 0.071 0.000 0.991 228 F HN 0.199 nan 8.300 nan 0.000 0.474 229 D N 0.718 121.287 120.400 0.282 0.000 2.116 229 D HA -0.237 4.403 4.640 0.000 0.000 0.193 229 D C 2.420 178.801 176.300 0.136 0.000 0.998 229 D CA 1.898 56.041 54.000 0.239 0.000 0.836 229 D CB -0.761 40.259 40.800 0.367 0.000 0.951 229 D HN 0.335 nan 8.370 nan 0.000 0.449 230 L N 0.517 121.804 121.223 0.107 0.000 2.046 230 L HA -0.157 4.183 4.340 0.000 0.000 0.208 230 L C 2.416 179.371 176.870 0.142 0.000 1.077 230 L CA 1.166 56.116 54.840 0.183 0.000 0.747 230 L CB -0.340 41.795 42.059 0.127 0.000 0.896 230 L HN 0.009 nan 8.230 nan 0.000 0.432 231 E N 0.062 120.263 120.200 0.002 0.000 2.070 231 E HA -0.263 4.087 4.350 0.000 0.000 0.197 231 E C 2.330 178.871 176.600 -0.098 0.000 1.004 231 E CA 1.293 57.654 56.400 -0.064 0.000 0.805 231 E CB -0.141 29.461 29.700 -0.163 0.000 0.744 231 E HN 0.403 nan 8.360 nan 0.000 0.451 232 L N 0.143 121.270 121.223 -0.160 0.000 2.017 232 L HA -0.214 4.126 4.340 0.000 0.000 0.208 232 L C 2.523 179.420 176.870 0.046 0.000 1.073 232 L CA 1.094 55.875 54.840 -0.099 0.000 0.745 232 L CB -0.405 41.591 42.059 -0.104 0.000 0.894 232 L HN 0.184 nan 8.230 nan 0.000 0.432 233 A N -0.783 122.141 122.820 0.173 0.000 1.883 233 A HA -0.316 4.004 4.320 0.000 0.000 0.217 233 A C 2.176 179.852 177.584 0.154 0.000 1.186 233 A CA 1.867 54.145 52.037 0.402 0.000 0.624 233 A CB -1.035 18.326 19.000 0.602 0.000 0.822 233 A HN 0.501 nan 8.150 nan 0.000 0.444 234 Y N 0.698 120.773 120.300 -0.375 0.000 2.165 234 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 234 Y C 2.228 177.894 175.900 -0.390 0.000 1.155 234 Y CA 2.246 59.735 58.100 -1.019 0.000 1.164 234 Y CB -0.435 37.355 38.460 -1.116 0.000 0.978 234 Y HN 0.289 nan 8.280 nan 0.000 0.513 235 K N -0.627 119.534 120.400 -0.399 0.000 2.057 235 K HA -0.184 4.136 4.320 0.000 0.000 0.207 235 K C 2.613 179.089 176.600 -0.207 0.000 1.049 235 K CA 1.561 57.626 56.287 -0.370 0.000 0.931 235 K CB -0.462 31.909 32.500 -0.215 0.000 0.714 235 K HN 0.258 nan 8.250 nan 0.000 0.440 236 S N 0.015 115.668 115.700 -0.078 0.000 2.368 236 S HA -0.146 4.324 4.470 0.000 0.000 0.224 236 S C 1.753 176.302 174.600 -0.086 0.000 1.029 236 S CA 0.942 59.160 58.200 0.031 0.000 0.988 236 S CB -0.325 63.021 63.200 0.244 0.000 0.838 236 S HN 0.364 nan 8.310 nan 0.000 0.462 237 F N 1.122 120.785 119.950 -0.479 0.000 2.134 237 F HA -0.095 4.432 4.527 0.000 0.000 0.299 237 F C 1.977 177.503 175.800 -0.456 0.000 1.097 237 F CA 1.812 59.373 58.000 -0.732 0.000 1.264 237 F CB -0.835 37.678 39.000 -0.811 0.000 1.001 237 F HN 0.381 nan 8.300 nan 0.000 0.479 238 Y N 0.940 120.884 120.300 -0.594 0.000 2.165 238 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 238 Y C 2.404 178.018 175.900 -0.476 0.000 1.155 238 Y CA 1.658 59.394 58.100 -0.607 0.000 1.164 238 Y CB -0.896 37.189 38.460 -0.625 0.000 0.978 238 Y HN 0.116 nan 8.280 nan 0.000 0.513 239 A N -0.419 122.266 122.820 -0.224 0.000 2.024 239 A HA -0.178 4.142 4.320 0.000 0.000 0.220 239 A C 1.975 179.405 177.584 -0.257 0.000 1.164 239 A CA 1.695 53.622 52.037 -0.185 0.000 0.643 239 A CB -0.952 18.001 19.000 -0.078 0.000 0.806 239 A HN 0.468 nan 8.150 nan 0.000 0.451 240 L N -0.617 120.387 121.223 -0.366 0.000 2.217 240 L HA 0.071 4.411 4.340 0.000 0.000 0.211 240 L C 1.210 177.881 176.870 -0.332 0.000 1.107 240 L CA 0.913 55.564 54.840 -0.314 0.000 0.783 240 L CB -0.732 41.077 42.059 -0.416 0.000 0.919 240 L HN 0.348 nan 8.230 nan 0.000 0.442 241 L N 0.000 120.890 121.223 -0.555 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.544 54.840 -0.494 0.000 0.813 241 L CB 0.000 41.642 42.059 -0.695 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502