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_G 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 0.000 175.798 175.800 -0.004 0.000 0.967 148 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 148 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 149 N N 2.725 121.576 118.700 0.253 0.000 2.406 149 N HA 0.178 4.918 4.740 0.000 0.000 0.265 149 N C 0.788 176.312 175.510 0.023 0.000 1.203 149 N CA 0.687 53.771 53.050 0.056 0.000 0.945 149 N CB 1.666 40.120 38.487 -0.056 0.000 1.165 149 N HN 0.831 nan 8.380 nan 0.000 0.485 150 A N 5.056 127.869 122.820 -0.011 0.000 1.892 150 A HA -0.222 4.098 4.320 0.000 0.000 0.218 150 A C 2.156 179.743 177.584 0.006 0.000 1.188 150 A CA 1.637 53.678 52.037 0.005 0.000 0.631 150 A CB -0.352 18.644 19.000 -0.006 0.000 0.822 150 A HN 0.784 nan 8.150 nan 0.000 0.447 151 K N -1.152 119.213 120.400 -0.059 0.000 1.991 151 K HA -0.167 4.153 4.320 0.000 0.000 0.212 151 K C 1.779 178.439 176.600 0.099 0.000 1.049 151 K CA 1.919 58.189 56.287 -0.029 0.000 0.932 151 K CB -0.480 31.949 32.500 -0.118 0.000 0.717 151 K HN 0.642 nan 8.250 nan 0.000 0.441 152 Y N -0.162 120.179 120.300 0.069 0.000 2.538 152 Y HA -0.205 4.345 4.550 0.000 0.000 0.287 152 Y C 1.950 177.915 175.900 0.109 0.000 1.157 152 Y CA 0.095 58.244 58.100 0.083 0.000 1.338 152 Y CB 0.181 38.697 38.460 0.093 0.000 0.970 152 Y HN -0.023 nan 8.280 nan 0.000 0.564 153 V N -1.007 119.045 119.914 0.229 0.000 2.575 153 V HA -0.132 3.988 4.120 0.000 0.000 0.242 153 V C 2.383 178.602 176.094 0.208 0.000 1.045 153 V CA 1.181 63.609 62.300 0.214 0.000 1.065 153 V CB -0.640 31.232 31.823 0.081 0.000 0.717 153 V HN 0.386 nan 8.190 nan 0.000 0.467 154 A N -0.077 122.830 122.820 0.145 0.000 1.908 154 A HA -0.290 4.030 4.320 0.000 0.000 0.218 154 A C 2.164 179.822 177.584 0.123 0.000 1.181 154 A CA 2.289 54.399 52.037 0.123 0.000 0.627 154 A CB -0.472 18.578 19.000 0.083 0.000 0.818 154 A HN 0.586 nan 8.150 nan 0.000 0.445 155 E N -0.521 119.756 120.200 0.130 0.000 2.047 155 E HA -0.066 4.284 4.350 0.000 0.000 0.191 155 E C 2.224 178.866 176.600 0.069 0.000 0.987 155 E CA 0.995 57.453 56.400 0.097 0.000 0.799 155 E CB -0.266 29.504 29.700 0.116 0.000 0.752 155 E HN 0.565 nan 8.360 nan 0.000 0.449 156 A N 0.002 122.884 122.820 0.104 0.000 1.978 156 A HA -0.205 4.115 4.320 0.000 0.000 0.220 156 A C 2.301 179.927 177.584 0.070 0.000 1.170 156 A CA 2.026 54.073 52.037 0.016 0.000 0.636 156 A CB -0.785 18.256 19.000 0.069 0.000 0.810 156 A HN 0.263 nan 8.150 nan 0.000 0.448 157 T N -0.587 114.074 114.554 0.179 0.000 2.698 157 T HA 0.056 4.406 4.350 0.000 0.000 0.260 157 T C 2.089 176.832 174.700 0.072 0.000 1.044 157 T CA 1.350 63.576 62.100 0.210 0.000 1.149 157 T CB -0.814 68.209 68.868 0.258 0.000 0.864 157 T HN 0.577 nan 8.240 nan 0.000 0.419 158 G N 2.357 111.184 108.800 0.046 0.000 2.596 158 G HA2 -0.357 3.603 3.960 0.000 0.000 0.223 158 G HA3 -0.357 3.603 3.960 0.000 0.000 0.223 158 G C 1.642 176.528 174.900 -0.024 0.000 1.120 158 G CA 1.344 46.446 45.100 0.004 0.000 0.752 158 G HN 0.377 nan 8.290 nan 0.000 0.596 159 N N 0.305 118.978 118.700 -0.044 0.000 2.051 159 N HA -0.030 4.710 4.740 0.000 0.000 0.192 159 N C 1.906 177.348 175.510 -0.114 0.000 1.049 159 N CA 0.825 53.809 53.050 -0.109 0.000 0.845 159 N CB -0.807 37.568 38.487 -0.187 0.000 1.031 159 N HN 0.377 nan 8.380 nan 0.000 0.425 160 F N 1.405 121.247 119.950 -0.180 0.000 2.050 160 F HA -0.290 4.237 4.527 0.000 0.000 0.294 160 F C 2.211 177.867 175.800 -0.240 0.000 1.113 160 F CA 0.974 58.838 58.000 -0.226 0.000 1.225 160 F CB -0.295 38.506 39.000 -0.332 0.000 0.953 160 F HN 0.066 nan 8.300 nan 0.000 0.501 161 I N -0.388 120.146 120.570 -0.060 0.000 2.264 161 I HA -0.272 3.898 4.170 0.000 0.000 0.248 161 I C 2.366 178.436 176.117 -0.077 0.000 1.111 161 I CA 1.747 62.972 61.300 -0.125 0.000 1.382 161 I CB -1.868 36.049 38.000 -0.138 0.000 1.060 161 I HN 0.225 nan 8.210 nan 0.000 0.418 162 T N 1.591 116.111 114.554 -0.056 0.000 2.737 162 T HA -0.030 4.320 4.350 0.000 0.000 0.265 162 T C 1.306 175.981 174.700 -0.042 0.000 1.038 162 T CA 0.463 62.538 62.100 -0.042 0.000 1.144 162 T CB -0.245 68.603 68.868 -0.033 0.000 0.866 162 T HN 0.049 nan 8.240 nan 0.000 0.434 166 A N 1.123 123.869 122.820 -0.124 0.000 1.825 166 A HA -0.017 4.303 4.320 0.000 0.000 0.214 166 A C 2.129 179.513 177.584 -0.333 0.000 1.206 166 A CA 1.273 53.235 52.037 -0.125 0.000 0.609 166 A CB -0.942 18.105 19.000 0.079 0.000 0.851 166 A HN 0.152 nan 8.150 nan 0.000 0.445 167 L N -0.445 120.675 121.223 -0.172 0.000 1.978 167 L HA -0.303 4.038 4.340 0.000 0.000 0.218 167 L C 2.563 179.301 176.870 -0.221 0.000 1.075 167 L CA 2.161 56.902 54.840 -0.166 0.000 0.767 167 L CB -0.641 41.342 42.059 -0.127 0.000 0.890 167 L HN 0.382 nan 8.230 nan 0.000 0.434 168 K N -0.150 120.130 120.400 -0.200 0.000 2.259 168 K HA -0.210 4.110 4.320 0.000 0.000 0.206 168 K C 1.715 178.173 176.600 -0.237 0.000 1.044 168 K CA 1.362 57.542 56.287 -0.179 0.000 0.931 168 K CB -0.225 32.187 32.500 -0.146 0.000 0.726 168 K HN 0.338 nan 8.250 nan 0.000 0.467 169 L N -0.484 120.480 121.223 -0.431 0.000 2.693 169 L HA 0.105 4.445 4.340 0.000 0.000 0.235 169 L C -0.037 176.530 176.870 -0.505 0.000 1.127 169 L CA -0.282 54.237 54.840 -0.534 0.000 0.914 169 L CB 0.161 41.728 42.059 -0.820 0.000 1.193 169 L HN 0.165 nan 8.230 nan 0.000 0.502 170 N N 0.135 118.611 118.700 -0.374 0.000 2.929 170 N HA -0.221 4.519 4.740 0.000 0.000 0.246 170 N C -0.901 174.674 175.510 0.109 0.000 1.111 170 N CA 0.489 53.477 53.050 -0.103 0.000 0.679 170 N CB -1.671 36.799 38.487 -0.028 0.000 1.008 170 N HN 0.347 nan 8.380 nan 0.000 0.559 171 Y N 0.161 120.448 120.300 -0.023 0.000 2.700 171 Y HA 0.194 4.744 4.550 0.000 0.000 0.333 171 Y C 1.563 177.451 175.900 -0.020 0.000 1.036 171 Y CA -0.576 57.513 58.100 -0.019 0.000 1.287 171 Y CB 0.303 38.750 38.460 -0.021 0.000 1.132 171 Y HN 0.330 nan 8.280 nan 0.000 0.510 172 N N 1.364 120.145 118.700 0.136 0.000 2.356 172 N HA 0.126 4.866 4.740 0.000 0.000 0.178 172 N C 0.726 176.272 175.510 0.060 0.000 1.075 172 N CA -0.063 53.030 53.050 0.071 0.000 0.889 172 N CB 0.326 38.844 38.487 0.052 0.000 0.999 172 N HN 0.417 nan 8.380 nan 0.000 0.464 173 A N 1.582 124.436 122.820 0.057 0.000 2.639 173 A HA -0.087 4.233 4.320 0.000 0.000 0.229 173 A C 1.427 179.042 177.584 0.050 0.000 1.062 173 A CA 0.542 52.605 52.037 0.042 0.000 0.761 173 A CB 0.104 19.119 19.000 0.025 0.000 0.988 173 A HN 0.660 nan 8.150 nan 0.000 0.510 174 K N 0.075 120.504 120.400 0.049 0.000 2.148 174 K HA -0.149 4.171 4.320 0.000 0.000 0.204 174 K C 0.481 177.128 176.600 0.078 0.000 1.050 174 K CA 1.863 58.189 56.287 0.065 0.000 0.942 174 K CB -0.158 32.372 32.500 0.050 0.000 0.724 174 K HN 0.627 nan 8.250 nan 0.000 0.446 175 D N 1.392 121.824 120.400 0.054 0.000 2.144 175 D HA -0.144 4.496 4.640 0.000 0.000 0.200 175 D C 2.029 178.358 176.300 0.048 0.000 0.978 175 D CA 0.933 54.966 54.000 0.054 0.000 0.833 175 D CB -0.278 40.538 40.800 0.027 0.000 0.961 175 D HN 0.291 nan 8.370 nan 0.000 0.470 176 Q N 0.046 119.869 119.800 0.037 0.000 2.135 176 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 176 Q C 2.367 178.391 176.000 0.040 0.000 0.981 176 Q CA 0.869 56.694 55.803 0.037 0.000 0.856 176 Q CB -0.062 28.712 28.738 0.060 0.000 0.902 176 Q HN 0.406 nan 8.270 nan 0.000 0.425 177 L N -1.103 120.151 121.223 0.053 0.000 2.286 177 L HA -0.014 4.326 4.340 0.000 0.000 0.203 177 L C 2.575 179.477 176.870 0.052 0.000 1.068 177 L CA 0.374 55.240 54.840 0.042 0.000 0.811 177 L CB -0.715 41.372 42.059 0.048 0.000 0.989 177 L HN 0.326 nan 8.230 nan 0.000 0.467 178 H N 2.397 121.474 119.070 0.011 0.000 2.312 178 H HA -0.120 4.436 4.556 0.000 0.000 0.299 178 H C -0.884 174.442 175.328 -0.004 0.000 1.051 178 H CA 1.867 57.922 56.048 0.010 0.000 1.227 178 H CB -1.066 28.705 29.762 0.015 0.000 1.389 178 H HN 0.051 nan 8.280 nan 0.000 0.524 179 P HA -0.078 nan 4.420 nan 0.000 0.236 179 P C 1.326 178.524 177.300 -0.170 0.000 1.172 179 P CA 0.466 63.424 63.100 -0.236 0.000 0.759 179 P CB -0.106 31.573 31.700 -0.036 0.000 0.843 180 L N -1.280 119.867 121.223 -0.126 0.000 2.071 180 L HA 0.002 4.342 4.340 0.000 0.000 0.201 180 L C 2.252 179.036 176.870 -0.144 0.000 1.076 180 L CA 1.533 56.310 54.840 -0.105 0.000 0.755 180 L CB -1.283 40.739 42.059 -0.062 0.000 0.915 180 L HN -0.123 nan 8.230 nan 0.000 0.445 181 L N -0.890 120.249 121.223 -0.141 0.000 2.079 181 L HA -0.228 4.112 4.340 0.000 0.000 0.210 181 L C 2.577 179.343 176.870 -0.173 0.000 1.081 181 L CA 1.229 55.983 54.840 -0.143 0.000 0.752 181 L CB -0.670 41.343 42.059 -0.077 0.000 0.896 181 L HN 0.339 nan 8.230 nan 0.000 0.433 182 A N -0.520 122.151 122.820 -0.248 0.000 1.877 182 A HA -0.276 4.045 4.320 0.000 0.000 0.216 182 A C 2.274 179.751 177.584 -0.179 0.000 1.186 182 A CA 1.948 53.835 52.037 -0.250 0.000 0.620 182 A CB -0.520 18.215 19.000 -0.442 0.000 0.822 182 A HN 0.465 nan 8.150 nan 0.000 0.443 183 E N -0.668 119.426 120.200 -0.176 0.000 2.150 183 E HA -0.167 4.183 4.350 0.000 0.000 0.193 183 E C 1.913 178.421 176.600 -0.154 0.000 0.985 183 E CA 1.116 57.434 56.400 -0.136 0.000 0.814 183 E CB -0.154 29.478 29.700 -0.113 0.000 0.752 183 E HN 0.510 nan 8.360 nan 0.000 0.466 184 L N 0.676 121.781 121.223 -0.197 0.000 2.046 184 L HA -0.166 4.174 4.340 0.000 0.000 0.208 184 L C 2.010 178.719 176.870 -0.268 0.000 1.077 184 L CA 1.547 56.216 54.840 -0.285 0.000 0.747 184 L CB -0.327 41.504 42.059 -0.381 0.000 0.896 184 L HN 0.151 nan 8.230 nan 0.000 0.432 185 L N -0.680 120.429 121.223 -0.190 0.000 2.056 185 L HA -0.178 4.162 4.340 0.000 0.000 0.207 185 L C 2.459 179.280 176.870 -0.083 0.000 1.078 185 L CA 1.462 56.230 54.840 -0.120 0.000 0.749 185 L CB -0.490 41.520 42.059 -0.082 0.000 0.901 185 L HN 0.238 nan 8.230 nan 0.000 0.433 186 I N -0.472 120.044 120.570 -0.090 0.000 2.423 186 I HA -0.306 3.864 4.170 0.000 0.000 0.254 186 I C 2.518 178.585 176.117 -0.085 0.000 1.151 186 I CA 1.551 62.805 61.300 -0.076 0.000 1.421 186 I CB -0.372 37.582 38.000 -0.076 0.000 1.079 186 I HN 0.387 nan 8.210 nan 0.000 0.431 187 S N 0.394 116.036 115.700 -0.096 0.000 2.439 187 S HA 0.062 4.532 4.470 0.000 0.000 0.224 187 S C 1.927 176.511 174.600 -0.026 0.000 1.029 187 S CA 0.193 58.344 58.200 -0.081 0.000 0.946 187 S CB -0.489 62.658 63.200 -0.088 0.000 0.797 187 S HN 0.364 nan 8.310 nan 0.000 0.504 188 I N 2.566 123.122 120.570 -0.024 0.000 2.202 188 I HA -0.141 4.029 4.170 0.000 0.000 0.242 188 I C 2.744 178.978 176.117 0.195 0.000 1.091 188 I CA 1.201 62.583 61.300 0.137 0.000 1.368 188 I CB -0.448 37.645 38.000 0.154 0.000 1.058 188 I HN 0.310 nan 8.210 nan 0.000 0.410 189 N N 1.013 119.771 118.700 0.097 0.000 2.289 189 N HA -0.197 4.543 4.740 0.000 0.000 0.184 189 N C 1.898 177.428 175.510 0.034 0.000 1.016 189 N CA 1.111 54.209 53.050 0.080 0.000 0.872 189 N CB -0.125 38.379 38.487 0.029 0.000 0.973 189 N HN 0.167 nan 8.380 nan 0.000 0.433 190 R N 0.026 120.499 120.500 -0.044 0.000 2.148 190 R HA -0.005 4.335 4.340 0.000 0.000 0.223 190 R C 2.048 178.315 176.300 -0.055 0.000 1.088 190 R CA 0.867 56.844 56.100 -0.206 0.000 0.985 190 R CB -0.276 29.747 30.300 -0.462 0.000 0.880 190 R HN 0.160 nan 8.270 nan 0.000 0.451 191 V N -1.987 117.999 119.914 0.120 0.000 2.492 191 V HA 0.167 4.287 4.120 0.000 0.000 0.241 191 V C 0.498 176.757 176.094 0.274 0.000 1.041 191 V CA 1.607 64.054 62.300 0.245 0.000 1.057 191 V CB 0.482 32.445 31.823 0.233 0.000 0.711 191 V HN 0.303 nan 8.190 nan 0.000 0.468 192 T N -0.978 113.728 114.554 0.253 0.000 2.933 192 T HA 0.510 4.860 4.350 0.000 0.000 0.305 192 T C 0.027 174.864 174.700 0.229 0.000 1.092 192 T CA -0.603 61.655 62.100 0.264 0.000 1.008 192 T CB 1.860 70.899 68.868 0.284 0.000 1.102 192 T HN 0.320 nan 8.240 nan 0.000 0.469 193 R N 1.789 122.394 120.500 0.175 0.000 2.317 193 R HA 0.252 4.592 4.340 0.000 0.000 0.208 193 R C 0.093 176.484 176.300 0.151 0.000 0.914 193 R CA -0.058 56.125 56.100 0.139 0.000 1.060 193 R CB 0.137 30.491 30.300 0.090 0.000 1.015 193 R HN 0.603 nan 8.270 nan 0.000 0.498 194 D N 1.336 121.853 120.400 0.194 0.000 2.425 194 D HA -0.064 4.576 4.640 0.000 0.000 0.247 194 D C -0.382 176.072 176.300 0.257 0.000 1.147 194 D CA 0.402 54.520 54.000 0.197 0.000 0.879 194 D CB 0.990 41.909 40.800 0.198 0.000 1.179 194 D HN -0.005 nan 8.370 nan 0.000 0.456 195 D N 2.828 123.319 120.400 0.151 0.000 2.558 195 D HA 0.064 4.704 4.640 0.000 0.000 0.221 195 D C -0.091 176.257 176.300 0.080 0.000 1.143 195 D CA -0.543 53.492 54.000 0.058 0.000 1.010 195 D CB -0.575 40.236 40.800 0.017 0.000 1.068 195 D HN 0.196 nan 8.370 nan 0.000 0.511 196 F N 0.326 120.330 119.950 0.090 0.000 2.426 196 F HA 0.361 4.888 4.527 0.000 0.000 0.309 196 F C 0.823 176.672 175.800 0.082 0.000 1.246 196 F CA -1.205 56.845 58.000 0.084 0.000 1.229 196 F CB 0.120 39.179 39.000 0.099 0.000 1.255 196 F HN 0.060 nan 8.300 nan 0.000 0.558 197 E N 0.753 121.119 120.200 0.275 0.000 2.344 197 E HA 0.091 4.441 4.350 0.000 0.000 0.270 197 E C -0.259 176.408 176.600 0.111 0.000 1.021 197 E CA 0.233 56.712 56.400 0.131 0.000 0.887 197 E CB 0.028 29.814 29.700 0.143 0.000 0.997 197 E HN 0.770 nan 8.360 nan 0.000 0.429 198 N N 2.482 121.185 118.700 0.005 0.000 2.976 198 N HA -0.202 4.538 4.740 0.000 0.000 0.206 198 N C 0.934 176.407 175.510 -0.062 0.000 0.910 198 N CA 1.039 54.105 53.050 0.026 0.000 1.030 198 N CB -0.820 37.738 38.487 0.119 0.000 1.019 198 N HN 0.566 nan 8.380 nan 0.000 0.577 199 R N 1.701 121.989 120.500 -0.354 0.000 2.062 199 R HA -0.068 4.272 4.340 0.000 0.000 0.231 199 R C 2.186 178.372 176.300 -0.190 0.000 1.136 199 R CA 2.162 57.971 56.100 -0.486 0.000 0.948 199 R CB -0.222 29.453 30.300 -1.040 0.000 0.845 199 R HN 0.417 nan 8.270 nan 0.000 0.430 200 S N 1.177 116.789 115.700 -0.147 0.000 2.393 200 S HA -0.232 4.239 4.470 0.000 0.000 0.234 200 S C 1.935 176.526 174.600 -0.015 0.000 1.064 200 S CA 1.437 59.598 58.200 -0.065 0.000 1.088 200 S CB -0.424 62.748 63.200 -0.046 0.000 0.939 200 S HN 0.215 nan 8.310 nan 0.000 0.448 201 K N 1.295 121.710 120.400 0.024 0.000 2.148 201 K HA 0.153 4.473 4.320 0.000 0.000 0.204 201 K C 2.124 178.846 176.600 0.203 0.000 1.050 201 K CA 1.056 57.400 56.287 0.094 0.000 0.942 201 K CB -0.670 31.933 32.500 0.172 0.000 0.724 201 K HN 0.530 nan 8.250 nan 0.000 0.446 202 L N 0.237 121.566 121.223 0.177 0.000 2.141 202 L HA -0.140 4.200 4.340 0.000 0.000 0.209 202 L C 2.275 179.232 176.870 0.144 0.000 1.094 202 L CA 0.815 55.776 54.840 0.201 0.000 0.763 202 L CB -0.407 41.704 42.059 0.087 0.000 0.908 202 L HN 0.084 nan 8.230 nan 0.000 0.437 203 I N 0.037 120.645 120.570 0.063 0.000 2.252 203 I HA -0.274 3.896 4.170 0.000 0.000 0.245 203 I C 1.967 178.106 176.117 0.036 0.000 1.102 203 I CA 1.242 62.564 61.300 0.037 0.000 1.385 203 I CB -0.387 37.614 38.000 0.002 0.000 1.064 203 I HN 0.190 nan 8.210 nan 0.000 0.414 204 D N 0.101 120.501 120.400 -0.001 0.000 2.158 204 D HA -0.229 4.411 4.640 0.000 0.000 0.197 204 D C 1.845 178.085 176.300 -0.099 0.000 0.995 204 D CA 1.467 55.408 54.000 -0.098 0.000 0.846 204 D CB -0.247 40.424 40.800 -0.215 0.000 0.941 204 D HN 0.409 nan 8.370 nan 0.000 0.456 205 W N 0.785 122.094 121.300 0.016 0.000 2.476 205 W HA 0.111 4.771 4.660 0.000 0.000 0.281 205 W C 2.228 178.766 176.519 0.031 0.000 1.230 205 W CA 0.138 57.498 57.345 0.024 0.000 1.287 205 W CB -0.151 29.325 29.460 0.027 0.000 1.108 205 W HN 0.009 nan 8.180 nan 0.000 0.567 206 I N -2.460 118.248 120.570 0.232 0.000 2.500 206 I HA -0.135 4.036 4.170 0.000 0.000 0.252 206 I C 1.698 177.898 176.117 0.138 0.000 1.142 206 I CA 1.001 62.413 61.300 0.186 0.000 1.451 206 I CB -0.836 37.251 38.000 0.146 0.000 1.093 206 I HN -0.224 nan 8.210 nan 0.000 0.430 207 V N 1.702 121.664 119.914 0.080 0.000 2.295 207 V HA -0.255 3.865 4.120 0.000 0.000 0.246 207 V C 2.887 178.997 176.094 0.028 0.000 1.049 207 V CA 2.337 64.659 62.300 0.036 0.000 1.024 207 V CB -0.981 30.843 31.823 0.001 0.000 0.648 207 V HN 0.449 nan 8.190 nan 0.000 0.447 208 R N -0.504 120.008 120.500 0.020 0.000 2.083 208 R HA -0.139 4.201 4.340 0.000 0.000 0.237 208 R C 2.270 178.617 176.300 0.078 0.000 1.137 208 R CA 1.619 57.728 56.100 0.014 0.000 0.951 208 R CB -0.233 30.035 30.300 -0.053 0.000 0.851 208 R HN 0.370 nan 8.270 nan 0.000 0.434 209 I N 1.506 122.161 120.570 0.141 0.000 2.179 209 I HA -0.290 3.880 4.170 0.000 0.000 0.242 209 I C 1.709 177.867 176.117 0.069 0.000 1.088 209 I CA 1.413 62.797 61.300 0.141 0.000 1.357 209 I CB -1.402 36.713 38.000 0.191 0.000 1.051 209 I HN 0.229 nan 8.210 nan 0.000 0.409 210 N N 1.558 120.284 118.700 0.043 0.000 2.036 210 N HA -0.193 4.547 4.740 0.000 0.000 0.195 210 N C 1.669 177.167 175.510 -0.020 0.000 1.037 210 N CA 1.126 54.157 53.050 -0.032 0.000 0.855 210 N CB -0.463 38.002 38.487 -0.037 0.000 1.033 210 N HN 0.315 nan 8.380 nan 0.000 0.423 211 K N 0.844 121.243 120.400 -0.001 0.000 2.304 211 K HA -0.109 4.211 4.320 0.000 0.000 0.204 211 K C 0.454 177.055 176.600 0.001 0.000 1.044 211 K CA 0.442 56.727 56.287 -0.003 0.000 0.932 211 K CB -0.480 32.019 32.500 -0.003 0.000 0.735 211 K HN 0.318 nan 8.250 nan 0.000 0.468 212 L N 1.870 123.100 121.223 0.012 0.000 2.380 212 L HA 0.016 4.356 4.340 0.000 0.000 0.273 212 L C 1.332 178.203 176.870 0.001 0.000 1.138 212 L CA -0.435 54.414 54.840 0.015 0.000 0.832 212 L CB 0.817 42.896 42.059 0.032 0.000 1.124 212 L HN 0.049 nan 8.230 nan 0.000 0.454 213 S N 4.226 119.926 115.700 0.001 0.000 2.680 213 S HA 0.134 4.604 4.470 0.000 0.000 0.249 213 S C 0.365 174.961 174.600 -0.007 0.000 1.358 213 S CA -0.625 57.572 58.200 -0.005 0.000 0.963 213 S CB 0.254 63.453 63.200 -0.002 0.000 0.984 213 S HN 0.550 nan 8.310 nan 0.000 0.584 214 I N -1.637 118.928 120.570 -0.009 0.000 2.372 214 I HA 0.570 4.740 4.170 0.000 0.000 0.298 214 I C 0.987 177.102 176.117 -0.004 0.000 1.137 214 I CA 0.227 61.521 61.300 -0.010 0.000 1.314 214 I CB -0.966 37.027 38.000 -0.011 0.000 1.444 214 I HN 1.047 nan 8.210 nan 0.000 0.541 215 G N 3.566 112.365 108.800 -0.001 0.000 2.138 215 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 215 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 215 G C -0.350 174.556 174.900 0.010 0.000 0.998 215 G CA -0.015 45.087 45.100 0.004 0.000 0.668 215 G HN 0.734 nan 8.290 nan 0.000 0.516 216 D N -0.345 120.063 120.400 0.013 0.000 2.388 216 D HA 0.654 5.294 4.640 0.000 0.000 0.254 216 D C 0.339 176.657 176.300 0.029 0.000 1.111 216 D CA 0.395 54.407 54.000 0.019 0.000 0.993 216 D CB 1.186 41.997 40.800 0.018 0.000 1.118 216 D HN 0.012 nan 8.370 nan 0.000 0.502 217 T N 2.103 116.677 114.554 0.033 0.000 2.842 217 T HA 0.319 4.669 4.350 0.000 0.000 0.308 217 T C -0.802 173.928 174.700 0.051 0.000 1.041 217 T CA -0.703 61.420 62.100 0.039 0.000 0.964 217 T CB 0.060 68.947 68.868 0.032 0.000 0.972 217 T HN 0.234 nan 8.240 nan 0.000 0.460 218 L N 6.460 127.722 121.223 0.065 0.000 2.534 218 L HA 0.280 4.620 4.340 0.000 0.000 0.271 218 L C 1.226 178.140 176.870 0.073 0.000 1.178 218 L CA 0.557 55.450 54.840 0.088 0.000 0.907 218 L CB 0.573 42.692 42.059 0.101 0.000 1.164 218 L HN 0.791 nan 8.230 nan 0.000 0.482 219 T N 1.643 116.244 114.554 0.079 0.000 2.802 219 T HA 0.044 4.394 4.350 0.000 0.000 0.305 219 T C 1.122 175.855 174.700 0.055 0.000 1.053 219 T CA 0.363 62.499 62.100 0.060 0.000 1.058 219 T CB 0.564 69.466 68.868 0.056 0.000 0.988 219 T HN 0.822 nan 8.240 nan 0.000 0.539 220 E N 0.757 120.979 120.200 0.037 0.000 2.150 220 E HA -0.139 4.211 4.350 0.000 0.000 0.193 220 E C 1.635 178.251 176.600 0.027 0.000 0.985 220 E CA 1.547 57.962 56.400 0.024 0.000 0.814 220 E CB -0.760 28.948 29.700 0.014 0.000 0.752 220 E HN 0.805 nan 8.360 nan 0.000 0.466 221 T N 1.426 116.005 114.554 0.041 0.000 2.788 221 T HA -0.172 4.178 4.350 0.000 0.000 0.268 221 T C 1.859 176.613 174.700 0.090 0.000 1.044 221 T CA 1.744 63.874 62.100 0.049 0.000 1.139 221 T CB -0.145 68.754 68.868 0.051 0.000 0.867 221 T HN 0.342 nan 8.240 nan 0.000 0.454 222 Q N 0.159 120.037 119.800 0.130 0.000 2.083 222 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 222 Q C 2.295 178.317 176.000 0.037 0.000 0.969 222 Q CA 0.745 56.690 55.803 0.236 0.000 0.838 222 Q CB -0.254 28.685 28.738 0.335 0.000 0.900 222 Q HN 0.383 nan 8.270 nan 0.000 0.436 223 I N 1.106 121.670 120.570 -0.011 0.000 2.151 223 I HA -0.274 3.896 4.170 0.000 0.000 0.243 223 I C 2.385 178.448 176.117 -0.090 0.000 1.080 223 I CA 1.520 62.766 61.300 -0.089 0.000 1.339 223 I CB -0.914 37.055 38.000 -0.050 0.000 1.039 223 I HN 0.158 nan 8.210 nan 0.000 0.409 224 R N 0.701 121.184 120.500 -0.029 0.000 2.083 224 R HA -0.213 4.127 4.340 0.000 0.000 0.237 224 R C 2.318 178.630 176.300 0.020 0.000 1.137 224 R CA 1.817 57.910 56.100 -0.012 0.000 0.951 224 R CB -0.348 29.947 30.300 -0.009 0.000 0.851 224 R HN 0.428 nan 8.270 nan 0.000 0.434 225 E N -0.201 120.035 120.200 0.059 0.000 2.150 225 E HA -0.168 4.182 4.350 0.000 0.000 0.193 225 E C 1.864 178.506 176.600 0.071 0.000 0.985 225 E CA 0.737 57.246 56.400 0.183 0.000 0.814 225 E CB -0.019 29.894 29.700 0.355 0.000 0.752 225 E HN 0.325 nan 8.360 nan 0.000 0.466 226 L N 0.550 121.553 121.223 -0.367 0.000 2.005 226 L HA -0.183 4.157 4.340 0.000 0.000 0.207 226 L C 2.561 179.240 176.870 -0.319 0.000 1.072 226 L CA 1.023 55.366 54.840 -0.829 0.000 0.744 226 L CB -0.366 41.033 42.059 -1.100 0.000 0.895 226 L HN 0.301 nan 8.230 nan 0.000 0.433 227 L N -0.515 120.603 121.223 -0.174 0.000 2.010 227 L HA -0.344 3.996 4.340 0.000 0.000 0.219 227 L C 2.367 179.270 176.870 0.055 0.000 1.077 227 L CA 2.128 56.934 54.840 -0.056 0.000 0.773 227 L CB -0.703 41.336 42.059 -0.033 0.000 0.892 227 L HN 0.206 nan 8.230 nan 0.000 0.436 228 F N 0.805 120.729 119.950 -0.044 0.000 2.025 228 F HA -0.314 4.213 4.527 0.000 0.000 0.297 228 F C 2.364 178.190 175.800 0.043 0.000 1.132 228 F CA 2.308 60.315 58.000 0.012 0.000 1.191 228 F CB -0.783 38.243 39.000 0.042 0.000 0.963 228 F HN 0.236 nan 8.300 nan 0.000 0.481 229 D N 0.443 120.926 120.400 0.138 0.000 2.190 229 D HA -0.210 4.430 4.640 0.000 0.000 0.200 229 D C 2.469 178.794 176.300 0.041 0.000 0.992 229 D CA 1.488 55.533 54.000 0.077 0.000 0.854 229 D CB -0.494 40.485 40.800 0.297 0.000 0.936 229 D HN 0.353 nan 8.370 nan 0.000 0.462 230 L N 0.473 121.708 121.223 0.021 0.000 2.005 230 L HA -0.144 4.196 4.340 0.000 0.000 0.207 230 L C 2.446 179.370 176.870 0.090 0.000 1.072 230 L CA 1.070 55.976 54.840 0.110 0.000 0.744 230 L CB -0.393 41.708 42.059 0.070 0.000 0.895 230 L HN -0.073 nan 8.230 nan 0.000 0.433 231 E N 0.185 120.379 120.200 -0.009 0.000 2.086 231 E HA -0.287 4.063 4.350 0.000 0.000 0.205 231 E C 2.295 178.840 176.600 -0.091 0.000 1.027 231 E CA 1.601 57.971 56.400 -0.050 0.000 0.830 231 E CB -0.191 29.464 29.700 -0.074 0.000 0.751 231 E HN 0.347 nan 8.360 nan 0.000 0.456 232 L N -0.121 120.981 121.223 -0.201 0.000 2.046 232 L HA -0.220 4.120 4.340 0.000 0.000 0.208 232 L C 2.498 179.364 176.870 -0.007 0.000 1.077 232 L CA 1.169 55.897 54.840 -0.187 0.000 0.747 232 L CB -0.581 41.288 42.059 -0.317 0.000 0.896 232 L HN 0.229 nan 8.230 nan 0.000 0.432 233 A N -0.718 122.163 122.820 0.102 0.000 1.855 233 A HA -0.295 4.025 4.320 0.000 0.000 0.215 233 A C 2.158 179.833 177.584 0.152 0.000 1.191 233 A CA 1.447 53.673 52.037 0.316 0.000 0.613 233 A CB -1.009 18.294 19.000 0.504 0.000 0.829 233 A HN 0.440 nan 8.150 nan 0.000 0.442 234 Y N 0.949 120.987 120.300 -0.435 0.000 2.102 234 Y HA -0.285 4.265 4.550 0.000 0.000 0.280 234 Y C 2.277 177.998 175.900 -0.299 0.000 1.178 234 Y CA 2.310 59.853 58.100 -0.929 0.000 1.146 234 Y CB -0.357 37.566 38.460 -0.896 0.000 0.968 234 Y HN 0.289 nan 8.280 nan 0.000 0.504 235 K N -0.619 119.602 120.400 -0.300 0.000 2.002 235 K HA -0.163 4.157 4.320 0.000 0.000 0.209 235 K C 2.338 178.841 176.600 -0.161 0.000 1.048 235 K CA 1.642 57.762 56.287 -0.278 0.000 0.930 235 K CB -0.341 32.073 32.500 -0.144 0.000 0.714 235 K HN 0.236 nan 8.250 nan 0.000 0.438 236 S N 0.910 116.583 115.700 -0.045 0.000 2.365 236 S HA -0.198 4.272 4.470 0.000 0.000 0.225 236 S C 1.643 176.110 174.600 -0.222 0.000 1.039 236 S CA 1.642 59.851 58.200 0.015 0.000 1.033 236 S CB -0.410 62.978 63.200 0.313 0.000 0.887 236 S HN 0.355 nan 8.310 nan 0.000 0.447 237 F N 1.061 120.675 119.950 -0.560 0.000 2.102 237 F HA -0.158 4.370 4.527 0.000 0.000 0.298 237 F C 2.146 177.610 175.800 -0.559 0.000 1.105 237 F CA 1.490 58.959 58.000 -0.885 0.000 1.239 237 F CB -0.633 38.032 39.000 -0.558 0.000 0.991 237 F HN 0.256 nan 8.300 nan 0.000 0.474 238 Y N 1.014 120.990 120.300 -0.540 0.000 2.181 238 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 238 Y C 2.354 177.983 175.900 -0.450 0.000 1.146 238 Y CA 1.546 59.295 58.100 -0.584 0.000 1.164 238 Y CB -0.796 37.215 38.460 -0.750 0.000 0.982 238 Y HN 0.118 nan 8.280 nan 0.000 0.515 239 A N -0.386 122.300 122.820 -0.224 0.000 2.070 239 A HA -0.150 4.171 4.320 0.000 0.000 0.220 239 A C 1.866 179.298 177.584 -0.253 0.000 1.159 239 A CA 1.490 53.417 52.037 -0.183 0.000 0.656 239 A CB -0.867 18.084 19.000 -0.081 0.000 0.800 239 A HN 0.475 nan 8.150 nan 0.000 0.453 240 L N -0.657 120.348 121.223 -0.363 0.000 2.554 240 L HA 0.244 4.584 4.340 0.000 0.000 0.226 240 L C 0.903 177.605 176.870 -0.280 0.000 1.137 240 L CA 0.627 55.287 54.840 -0.300 0.000 0.863 240 L CB -0.441 41.347 42.059 -0.452 0.000 0.985 240 L HN 0.318 nan 8.230 nan 0.000 0.451 241 L N 0.000 120.934 121.223 -0.482 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.561 54.840 -0.465 0.000 0.813 241 L CB 0.000 41.620 42.059 -0.731 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502