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_C 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 0.000 175.817 175.800 0.029 0.000 0.967 148 F CA 0.000 58.013 58.000 0.022 0.000 1.383 148 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 149 N N 2.785 121.666 118.700 0.301 0.000 2.411 149 N HA 0.278 5.018 4.740 -0.000 0.000 0.259 149 N C 0.549 176.099 175.510 0.065 0.000 1.103 149 N CA 0.565 53.691 53.050 0.127 0.000 0.954 149 N CB 1.931 40.481 38.487 0.104 0.000 1.085 149 N HN 0.814 nan 8.380 nan 0.000 0.485 150 A N 4.790 127.614 122.820 0.007 0.000 1.972 150 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 150 A C 2.104 179.675 177.584 -0.023 0.000 1.169 150 A CA 1.244 53.278 52.037 -0.005 0.000 0.635 150 A CB -0.222 18.771 19.000 -0.012 0.000 0.810 150 A HN 0.797 nan 8.150 nan 0.000 0.446 151 K N -1.412 118.928 120.400 -0.100 0.000 2.097 151 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 151 K C 1.723 178.318 176.600 -0.008 0.000 1.050 151 K CA 1.436 57.656 56.287 -0.112 0.000 0.938 151 K CB -0.294 32.068 32.500 -0.229 0.000 0.718 151 K HN 0.699 nan 8.250 nan 0.000 0.442 152 Y N -0.242 120.072 120.300 0.024 0.000 2.163 152 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 152 Y C 2.255 178.173 175.900 0.029 0.000 1.136 152 Y CA 0.433 58.548 58.100 0.026 0.000 1.147 152 Y CB -0.033 38.451 38.460 0.040 0.000 0.987 152 Y HN -0.157 nan 8.280 nan 0.000 0.509 153 V N 0.198 120.215 119.914 0.172 0.000 2.324 153 V HA -0.396 3.724 4.120 -0.000 0.000 0.250 153 V C 2.500 178.674 176.094 0.134 0.000 1.060 153 V CA 1.778 64.142 62.300 0.108 0.000 1.042 153 V CB -1.269 30.532 31.823 -0.037 0.000 0.650 153 V HN 0.499 nan 8.190 nan 0.000 0.450 154 A N -0.363 122.513 122.820 0.093 0.000 1.858 154 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 154 A C 2.261 179.898 177.584 0.089 0.000 1.190 154 A CA 2.139 54.224 52.037 0.080 0.000 0.617 154 A CB -0.575 18.453 19.000 0.048 0.000 0.827 154 A HN 0.596 nan 8.150 nan 0.000 0.443 155 E N -0.393 119.862 120.200 0.092 0.000 2.077 155 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 155 E C 2.143 178.754 176.600 0.019 0.000 0.989 155 E CA 1.191 57.628 56.400 0.063 0.000 0.800 155 E CB -0.273 29.482 29.700 0.092 0.000 0.746 155 E HN 0.554 nan 8.360 nan 0.000 0.452 156 A N 0.034 122.866 122.820 0.020 0.000 1.845 156 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 156 A C 2.416 180.001 177.584 0.001 0.000 1.195 156 A CA 2.181 54.153 52.037 -0.108 0.000 0.616 156 A CB -1.208 17.713 19.000 -0.131 0.000 0.832 156 A HN 0.356 nan 8.150 nan 0.000 0.443 157 T N -0.005 114.677 114.554 0.214 0.000 2.721 157 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 157 T C 1.864 176.680 174.700 0.194 0.000 1.038 157 T CA 1.722 64.028 62.100 0.343 0.000 1.145 157 T CB -0.758 68.300 68.868 0.316 0.000 0.858 157 T HN 0.622 nan 8.240 nan 0.000 0.459 158 G N 1.937 110.794 108.800 0.094 0.000 2.414 158 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 158 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 158 G C 1.629 176.526 174.900 -0.004 0.000 1.188 158 G CA 0.531 45.654 45.100 0.039 0.000 0.783 158 G HN 0.383 nan 8.290 nan 0.000 0.537 159 N N 0.389 119.059 118.700 -0.049 0.000 2.091 159 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 159 N C 1.869 177.293 175.510 -0.143 0.000 1.021 159 N CA 0.923 53.898 53.050 -0.126 0.000 0.862 159 N CB -0.481 37.877 38.487 -0.214 0.000 1.018 159 N HN 0.426 nan 8.380 nan 0.000 0.429 160 F N 1.503 121.344 119.950 -0.180 0.000 2.010 160 F HA -0.140 4.387 4.527 -0.000 0.000 0.296 160 F C 2.367 177.990 175.800 -0.295 0.000 1.146 160 F CA 0.809 58.662 58.000 -0.246 0.000 1.181 160 F CB -0.172 38.677 39.000 -0.252 0.000 0.965 160 F HN -0.049 nan 8.300 nan 0.000 0.480 161 I N -0.257 120.254 120.570 -0.098 0.000 2.248 161 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 161 I C 2.164 178.220 176.117 -0.102 0.000 1.107 161 I CA 1.736 62.931 61.300 -0.175 0.000 1.373 161 I CB -1.834 36.089 38.000 -0.128 0.000 1.055 161 I HN 0.279 nan 8.210 nan 0.000 0.418 162 T N 2.033 116.548 114.554 -0.066 0.000 2.595 162 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 162 T C 1.329 175.997 174.700 -0.054 0.000 1.058 162 T CA 0.913 62.984 62.100 -0.049 0.000 1.166 162 T CB -0.720 68.124 68.868 -0.040 0.000 0.863 162 T HN 0.140 nan 8.240 nan 0.000 0.415 166 A N 1.211 123.962 122.820 -0.115 0.000 1.948 166 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 166 A C 2.175 179.613 177.584 -0.243 0.000 1.177 166 A CA 1.439 53.394 52.037 -0.137 0.000 0.636 166 A CB -0.687 18.345 19.000 0.053 0.000 0.815 166 A HN 0.281 nan 8.150 nan 0.000 0.449 167 L N -1.300 119.824 121.223 -0.164 0.000 2.068 167 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 167 L C 2.437 179.204 176.870 -0.170 0.000 1.076 167 L CA 1.444 56.195 54.840 -0.148 0.000 0.753 167 L CB -0.373 41.614 42.059 -0.121 0.000 0.910 167 L HN 0.254 nan 8.230 nan 0.000 0.439 168 K N 0.100 120.403 120.400 -0.162 0.000 2.286 168 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 168 K C 1.523 178.002 176.600 -0.202 0.000 1.045 168 K CA 1.088 57.287 56.287 -0.147 0.000 0.935 168 K CB -0.081 32.346 32.500 -0.122 0.000 0.737 168 K HN 0.232 nan 8.250 nan 0.000 0.460 169 L N 0.276 121.289 121.223 -0.350 0.000 2.667 169 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 169 L C 0.030 176.580 176.870 -0.533 0.000 1.138 169 L CA -0.177 54.353 54.840 -0.517 0.000 0.921 169 L CB 0.093 41.589 42.059 -0.938 0.000 1.180 169 L HN 0.186 nan 8.230 nan 0.000 0.487 170 N N -0.152 118.362 118.700 -0.310 0.000 2.741 170 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 170 N C -0.618 174.905 175.510 0.022 0.000 1.115 170 N CA 0.803 53.778 53.050 -0.125 0.000 0.724 170 N CB -1.502 36.953 38.487 -0.054 0.000 1.090 170 N HN 0.392 nan 8.380 nan 0.000 0.558 171 Y N 0.547 120.831 120.300 -0.026 0.000 2.600 171 Y HA 0.143 4.693 4.550 -0.000 0.000 0.351 171 Y C 1.438 177.322 175.900 -0.026 0.000 1.042 171 Y CA -0.447 57.639 58.100 -0.023 0.000 1.333 171 Y CB 0.052 38.498 38.460 -0.024 0.000 1.172 171 Y HN 0.223 nan 8.280 nan 0.000 0.517 172 N N 0.860 119.637 118.700 0.129 0.000 2.291 172 N HA 0.362 5.102 4.740 -0.000 0.000 0.244 172 N C -0.257 175.285 175.510 0.055 0.000 1.216 172 N CA -0.456 52.630 53.050 0.061 0.000 0.879 172 N CB 0.675 39.187 38.487 0.041 0.000 1.167 172 N HN 0.378 nan 8.380 nan 0.000 0.515 173 A N 1.232 124.086 122.820 0.057 0.000 2.286 173 A HA 0.283 4.603 4.320 -0.000 0.000 0.286 173 A C 1.347 178.958 177.584 0.046 0.000 1.097 173 A CA -0.666 51.396 52.037 0.041 0.000 0.821 173 A CB 0.751 19.765 19.000 0.024 0.000 1.076 173 A HN 0.473 nan 8.150 nan 0.000 0.490 174 K N 0.180 120.606 120.400 0.043 0.000 2.032 174 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 174 K C 0.474 177.113 176.600 0.065 0.000 1.048 174 K CA 2.392 58.712 56.287 0.055 0.000 0.927 174 K CB -0.370 32.150 32.500 0.034 0.000 0.712 174 K HN 0.562 nan 8.250 nan 0.000 0.441 175 D N 0.588 121.010 120.400 0.037 0.000 2.310 175 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 175 D C 1.915 178.241 176.300 0.044 0.000 0.965 175 D CA 0.941 54.965 54.000 0.040 0.000 0.879 175 D CB 0.140 40.946 40.800 0.011 0.000 0.921 175 D HN 0.450 nan 8.370 nan 0.000 0.510 176 Q N -0.466 119.356 119.800 0.037 0.000 2.096 176 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 176 Q C 2.034 178.060 176.000 0.043 0.000 0.964 176 Q CA 0.678 56.501 55.803 0.032 0.000 0.838 176 Q CB 0.151 28.914 28.738 0.043 0.000 0.906 176 Q HN 0.334 nan 8.270 nan 0.000 0.444 177 L N -0.352 120.903 121.223 0.053 0.000 2.253 177 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 177 L C 2.587 179.481 176.870 0.041 0.000 1.078 177 L CA 0.446 55.303 54.840 0.028 0.000 0.805 177 L CB -0.544 41.522 42.059 0.011 0.000 0.963 177 L HN 0.345 nan 8.230 nan 0.000 0.459 178 H N 1.862 120.935 119.070 0.005 0.000 2.289 178 H HA -0.138 4.418 4.556 -0.000 0.000 0.296 178 H C -0.720 174.605 175.328 -0.005 0.000 1.091 178 H CA 2.284 58.338 56.048 0.009 0.000 1.274 178 H CB -0.713 29.058 29.762 0.016 0.000 1.364 178 H HN 0.174 nan 8.280 nan 0.000 0.490 179 P HA -0.044 nan 4.420 nan 0.000 0.226 179 P C 1.944 179.174 177.300 -0.117 0.000 1.161 179 P CA 0.331 63.374 63.100 -0.095 0.000 0.804 179 P CB -0.006 31.705 31.700 0.019 0.000 0.829 180 L N -0.635 120.541 121.223 -0.079 0.000 2.042 180 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 180 L C 2.579 179.367 176.870 -0.136 0.000 1.076 180 L CA 1.769 56.556 54.840 -0.089 0.000 0.749 180 L CB -1.463 40.563 42.059 -0.056 0.000 0.893 180 L HN -0.094 nan 8.230 nan 0.000 0.432 181 L N -1.794 119.341 121.223 -0.147 0.000 2.049 181 L HA -0.120 4.220 4.340 -0.000 0.000 0.203 181 L C 2.615 179.375 176.870 -0.184 0.000 1.074 181 L CA 1.078 55.824 54.840 -0.157 0.000 0.749 181 L CB -0.823 41.172 42.059 -0.108 0.000 0.907 181 L HN 0.252 nan 8.230 nan 0.000 0.439 182 A N -0.345 122.318 122.820 -0.260 0.000 1.997 182 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 182 A C 2.230 179.711 177.584 -0.173 0.000 1.172 182 A CA 2.210 54.097 52.037 -0.250 0.000 0.645 182 A CB -0.483 18.282 19.000 -0.390 0.000 0.813 182 A HN 0.517 nan 8.150 nan 0.000 0.454 183 E N -0.928 119.172 120.200 -0.167 0.000 2.102 183 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 183 E C 1.934 178.428 176.600 -0.177 0.000 0.971 183 E CA 0.731 57.046 56.400 -0.141 0.000 0.821 183 E CB -0.152 29.480 29.700 -0.113 0.000 0.777 183 E HN 0.448 nan 8.360 nan 0.000 0.460 184 L N 1.162 122.252 121.223 -0.222 0.000 2.089 184 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 184 L C 1.971 178.642 176.870 -0.332 0.000 1.079 184 L CA 1.638 56.271 54.840 -0.346 0.000 0.758 184 L CB -0.390 41.415 42.059 -0.424 0.000 0.891 184 L HN 0.176 nan 8.230 nan 0.000 0.433 185 L N -1.198 119.898 121.223 -0.211 0.000 2.084 185 L HA -0.090 4.250 4.340 -0.000 0.000 0.202 185 L C 2.391 179.197 176.870 -0.106 0.000 1.074 185 L CA 1.230 55.992 54.840 -0.130 0.000 0.757 185 L CB -0.380 41.641 42.059 -0.063 0.000 0.918 185 L HN 0.200 nan 8.230 nan 0.000 0.444 186 I N -0.563 119.943 120.570 -0.105 0.000 2.143 186 I HA -0.421 3.749 4.170 -0.000 0.000 0.245 186 I C 2.779 178.816 176.117 -0.134 0.000 1.068 186 I CA 1.876 63.116 61.300 -0.100 0.000 1.326 186 I CB -0.893 37.052 38.000 -0.091 0.000 1.028 186 I HN 0.441 nan 8.210 nan 0.000 0.412 187 S N 1.565 117.170 115.700 -0.159 0.000 2.370 187 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 187 S C 2.020 176.512 174.600 -0.181 0.000 1.033 187 S CA 1.346 59.442 58.200 -0.173 0.000 1.011 187 S CB -0.674 62.419 63.200 -0.178 0.000 0.852 187 S HN 0.458 nan 8.310 nan 0.000 0.457 188 I N 1.751 122.190 120.570 -0.218 0.000 2.252 188 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 188 I C 2.413 178.532 176.117 0.003 0.000 1.102 188 I CA 1.471 62.666 61.300 -0.175 0.000 1.385 188 I CB -0.703 37.135 38.000 -0.271 0.000 1.064 188 I HN 0.335 nan 8.210 nan 0.000 0.414 189 N N 0.512 119.209 118.700 -0.006 0.000 2.381 189 N HA -0.147 4.593 4.740 -0.000 0.000 0.182 189 N C 1.906 177.399 175.510 -0.029 0.000 1.025 189 N CA 0.637 53.705 53.050 0.030 0.000 0.888 189 N CB -0.083 38.414 38.487 0.017 0.000 0.965 189 N HN 0.164 nan 8.380 nan 0.000 0.438 190 R N 0.076 120.491 120.500 -0.143 0.000 2.092 190 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 190 R C 2.053 178.198 176.300 -0.258 0.000 1.119 190 R CA 0.820 56.713 56.100 -0.345 0.000 0.970 190 R CB -0.202 29.729 30.300 -0.616 0.000 0.864 190 R HN 0.181 nan 8.270 nan 0.000 0.440 191 V N -1.323 118.556 119.914 -0.058 0.000 2.346 191 V HA 0.031 4.151 4.120 -0.000 0.000 0.244 191 V C 0.660 176.897 176.094 0.238 0.000 1.037 191 V CA 1.945 64.321 62.300 0.127 0.000 1.029 191 V CB 0.387 32.275 31.823 0.108 0.000 0.663 191 V HN 0.323 nan 8.190 nan 0.000 0.454 192 T N -1.349 113.337 114.554 0.221 0.000 2.982 192 T HA 0.350 4.700 4.350 -0.000 0.000 0.321 192 T C 0.136 174.976 174.700 0.233 0.000 1.229 192 T CA -0.568 61.716 62.100 0.306 0.000 1.044 192 T CB 1.837 70.968 68.868 0.440 0.000 1.184 192 T HN 0.288 nan 8.240 nan 0.000 0.477 193 R N 1.371 121.988 120.500 0.194 0.000 2.297 193 R HA 0.100 4.440 4.340 -0.000 0.000 0.197 193 R C 0.004 176.413 176.300 0.182 0.000 0.943 193 R CA -0.032 56.164 56.100 0.160 0.000 1.038 193 R CB 0.083 30.445 30.300 0.103 0.000 0.957 193 R HN 0.642 nan 8.270 nan 0.000 0.484 194 D N 0.763 121.297 120.400 0.224 0.000 2.307 194 D HA -0.112 4.528 4.640 -0.000 0.000 0.234 194 D C -0.155 176.304 176.300 0.267 0.000 1.308 194 D CA 0.844 54.979 54.000 0.226 0.000 0.886 194 D CB 0.372 41.328 40.800 0.259 0.000 1.202 194 D HN 0.058 nan 8.370 nan 0.000 0.479 195 D N -1.629 118.891 120.400 0.201 0.000 2.269 195 D HA 0.586 5.226 4.640 -0.000 0.000 0.244 195 D C -1.114 175.302 176.300 0.193 0.000 0.992 195 D CA -0.595 53.456 54.000 0.085 0.000 0.894 195 D CB 0.758 41.560 40.800 0.004 0.000 1.248 195 D HN 0.254 nan 8.370 nan 0.000 0.468 196 F N -0.456 119.569 119.950 0.126 0.000 2.711 196 F HA 0.494 5.021 4.527 -0.000 0.000 0.313 196 F C -0.457 175.419 175.800 0.128 0.000 1.141 196 F CA -1.452 56.630 58.000 0.137 0.000 0.941 196 F CB 0.450 39.573 39.000 0.204 0.000 1.349 196 F HN 0.107 nan 8.300 nan 0.000 0.464 197 E N 1.838 122.202 120.200 0.273 0.000 2.694 197 E HA 0.068 4.418 4.350 -0.000 0.000 0.250 197 E C 0.288 176.991 176.600 0.172 0.000 0.963 197 E CA 1.326 57.833 56.400 0.180 0.000 0.949 197 E CB -0.283 29.529 29.700 0.188 0.000 0.911 197 E HN 0.688 nan 8.360 nan 0.000 0.500 198 N N 2.459 121.197 118.700 0.063 0.000 2.909 198 N HA -0.280 4.460 4.740 -0.000 0.000 0.242 198 N C 1.011 176.508 175.510 -0.021 0.000 0.975 198 N CA 1.117 54.220 53.050 0.089 0.000 0.921 198 N CB -0.844 37.771 38.487 0.213 0.000 1.112 198 N HN 0.644 nan 8.380 nan 0.000 0.581 199 R N 1.256 121.512 120.500 -0.406 0.000 2.143 199 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 199 R C 2.089 178.268 176.300 -0.202 0.000 1.126 199 R CA 2.790 58.505 56.100 -0.642 0.000 0.927 199 R CB -0.270 29.362 30.300 -1.114 0.000 0.860 199 R HN 0.449 nan 8.270 nan 0.000 0.433 200 S N -0.015 115.599 115.700 -0.144 0.000 2.470 200 S HA 0.017 4.486 4.470 -0.000 0.000 0.225 200 S C 1.784 176.379 174.600 -0.008 0.000 1.006 200 S CA 0.279 58.445 58.200 -0.058 0.000 0.934 200 S CB 0.080 63.245 63.200 -0.058 0.000 0.778 200 S HN 0.165 nan 8.310 nan 0.000 0.517 201 K N 1.946 122.356 120.400 0.016 0.000 2.103 201 K HA 0.073 4.393 4.320 -0.000 0.000 0.207 201 K C 1.878 178.585 176.600 0.179 0.000 1.048 201 K CA 1.170 57.489 56.287 0.052 0.000 0.930 201 K CB -0.868 31.704 32.500 0.121 0.000 0.716 201 K HN 0.468 nan 8.250 nan 0.000 0.444 202 L N 0.430 121.795 121.223 0.238 0.000 1.994 202 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 202 L C 2.368 179.366 176.870 0.215 0.000 1.071 202 L CA 1.125 56.146 54.840 0.302 0.000 0.745 202 L CB -0.419 41.769 42.059 0.215 0.000 0.892 202 L HN 0.101 nan 8.230 nan 0.000 0.431 203 I N -0.334 120.301 120.570 0.108 0.000 2.315 203 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 203 I C 1.956 178.117 176.117 0.073 0.000 1.125 203 I CA 1.164 62.506 61.300 0.070 0.000 1.392 203 I CB -0.622 37.395 38.000 0.028 0.000 1.065 203 I HN 0.333 nan 8.210 nan 0.000 0.424 204 D N 0.285 120.712 120.400 0.046 0.000 2.117 204 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 204 D C 1.974 178.277 176.300 0.005 0.000 0.982 204 D CA 1.199 55.182 54.000 -0.028 0.000 0.828 204 D CB -0.268 40.445 40.800 -0.145 0.000 0.967 204 D HN 0.404 nan 8.370 nan 0.000 0.464 205 W N 1.329 122.644 121.300 0.026 0.000 2.317 205 W HA -0.222 4.438 4.660 -0.000 0.000 0.318 205 W C 2.405 178.947 176.519 0.038 0.000 1.227 205 W CA 0.786 58.151 57.345 0.033 0.000 1.269 205 W CB -0.534 28.948 29.460 0.036 0.000 1.155 205 W HN 0.021 nan 8.180 nan 0.000 0.484 206 I N -0.007 120.729 120.570 0.276 0.000 2.118 206 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 206 I C 1.938 178.173 176.117 0.197 0.000 1.070 206 I CA 2.177 63.586 61.300 0.183 0.000 1.327 206 I CB -1.141 36.892 38.000 0.054 0.000 1.034 206 I HN -0.108 nan 8.210 nan 0.000 0.405 207 V N 1.171 121.166 119.914 0.136 0.000 2.287 207 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 207 V C 2.824 178.970 176.094 0.087 0.000 1.053 207 V CA 2.545 64.902 62.300 0.095 0.000 1.027 207 V CB -1.295 30.556 31.823 0.046 0.000 0.646 207 V HN 0.542 nan 8.190 nan 0.000 0.447 208 R N -0.105 120.447 120.500 0.087 0.000 2.091 208 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 208 R C 2.272 178.649 176.300 0.129 0.000 1.136 208 R CA 1.791 57.935 56.100 0.073 0.000 0.959 208 R CB -0.176 30.136 30.300 0.020 0.000 0.856 208 R HN 0.415 nan 8.270 nan 0.000 0.437 209 I N 1.204 121.894 120.570 0.200 0.000 2.179 209 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 209 I C 2.271 178.456 176.117 0.114 0.000 1.088 209 I CA 1.354 62.764 61.300 0.185 0.000 1.357 209 I CB -1.715 36.422 38.000 0.229 0.000 1.051 209 I HN 0.421 nan 8.210 nan 0.000 0.409 210 N N 1.551 120.324 118.700 0.121 0.000 2.149 210 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 210 N C 1.663 177.171 175.510 -0.004 0.000 1.019 210 N CA 1.258 54.315 53.050 0.010 0.000 0.857 210 N CB 0.073 38.583 38.487 0.039 0.000 0.997 210 N HN 0.377 nan 8.380 nan 0.000 0.426 211 K N 0.330 120.746 120.400 0.027 0.000 2.442 211 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 211 K C 0.277 176.886 176.600 0.014 0.000 1.042 211 K CA 0.110 56.406 56.287 0.015 0.000 0.958 211 K CB 0.079 32.589 32.500 0.017 0.000 0.766 211 K HN 0.235 nan 8.250 nan 0.000 0.474 212 L N 2.004 123.241 121.223 0.024 0.000 2.416 212 L HA 0.003 4.343 4.340 -0.000 0.000 0.272 212 L C 0.695 177.568 176.870 0.004 0.000 1.161 212 L CA -0.443 54.411 54.840 0.022 0.000 0.845 212 L CB 0.815 42.898 42.059 0.039 0.000 1.119 212 L HN 0.088 nan 8.230 nan 0.000 0.464 213 S N 3.129 118.831 115.700 0.004 0.000 2.617 213 S HA 0.313 4.783 4.470 -0.000 0.000 0.259 213 S C 0.375 174.972 174.600 -0.006 0.000 1.301 213 S CA -0.942 57.256 58.200 -0.003 0.000 0.984 213 S CB 0.449 63.648 63.200 -0.001 0.000 0.954 213 S HN 0.578 nan 8.310 nan 0.000 0.572 214 I N -0.922 119.642 120.570 -0.010 0.000 3.247 214 I HA 0.258 4.428 4.170 -0.000 0.000 0.309 214 I C 0.913 177.027 176.117 -0.006 0.000 1.246 214 I CA 0.511 61.804 61.300 -0.011 0.000 1.384 214 I CB -1.928 36.066 38.000 -0.010 0.000 1.401 214 I HN 1.058 nan 8.210 nan 0.000 0.520 215 G N 3.973 112.769 108.800 -0.006 0.000 2.367 215 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.295 215 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.295 215 G C -0.260 174.645 174.900 0.007 0.000 1.019 215 G CA 0.311 45.411 45.100 -0.001 0.000 1.224 215 G HN 0.975 nan 8.290 nan 0.000 0.510 216 D N -0.792 119.615 120.400 0.013 0.000 2.326 216 D HA 0.755 5.395 4.640 -0.000 0.000 0.248 216 D C 0.495 176.813 176.300 0.031 0.000 1.001 216 D CA 0.113 54.125 54.000 0.021 0.000 0.961 216 D CB 1.860 42.673 40.800 0.023 0.000 1.183 216 D HN 0.130 nan 8.370 nan 0.000 0.502 217 T N 0.988 115.564 114.554 0.035 0.000 2.925 217 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 217 T C -0.678 174.055 174.700 0.056 0.000 1.021 217 T CA -0.614 61.511 62.100 0.042 0.000 1.042 217 T CB 0.695 69.585 68.868 0.036 0.000 1.037 217 T HN 0.118 nan 8.240 nan 0.000 0.481 218 L N 4.297 125.557 121.223 0.062 0.000 2.290 218 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 218 L C 1.204 178.116 176.870 0.071 0.000 1.078 218 L CA 0.170 55.061 54.840 0.084 0.000 0.815 218 L CB 1.072 43.181 42.059 0.082 0.000 1.162 218 L HN 0.947 nan 8.230 nan 0.000 0.435 219 T N 0.706 115.309 114.554 0.082 0.000 2.716 219 T HA -0.015 4.335 4.350 -0.000 0.000 0.335 219 T C 1.153 175.890 174.700 0.062 0.000 1.081 219 T CA 0.608 62.748 62.100 0.066 0.000 1.073 219 T CB 0.350 69.258 68.868 0.067 0.000 0.993 219 T HN 0.802 nan 8.240 nan 0.000 0.547 220 E N 0.483 120.711 120.200 0.046 0.000 2.107 220 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 220 E C 2.026 178.654 176.600 0.046 0.000 0.982 220 E CA 1.224 57.645 56.400 0.036 0.000 0.809 220 E CB -0.964 28.751 29.700 0.024 0.000 0.756 220 E HN 0.750 nan 8.360 nan 0.000 0.459 221 T N 1.423 116.011 114.554 0.057 0.000 2.737 221 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 221 T C 1.872 176.644 174.700 0.121 0.000 1.040 221 T CA 1.805 63.948 62.100 0.070 0.000 1.142 221 T CB -0.207 68.698 68.868 0.062 0.000 0.861 221 T HN 0.282 nan 8.240 nan 0.000 0.456 222 Q N -0.104 119.791 119.800 0.158 0.000 2.083 222 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 222 Q C 2.410 178.461 176.000 0.085 0.000 0.969 222 Q CA 0.839 56.816 55.803 0.290 0.000 0.838 222 Q CB -0.202 28.745 28.738 0.348 0.000 0.900 222 Q HN 0.409 nan 8.270 nan 0.000 0.436 223 I N 1.112 121.688 120.570 0.010 0.000 2.099 223 I HA -0.295 3.875 4.170 -0.000 0.000 0.239 223 I C 2.320 178.409 176.117 -0.046 0.000 1.066 223 I CA 1.622 62.881 61.300 -0.068 0.000 1.324 223 I CB -1.059 36.921 38.000 -0.034 0.000 1.037 223 I HN 0.219 nan 8.210 nan 0.000 0.401 224 R N 0.420 120.928 120.500 0.014 0.000 2.115 224 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 224 R C 2.297 178.655 176.300 0.097 0.000 1.133 224 R CA 1.977 58.105 56.100 0.047 0.000 0.935 224 R CB -0.510 29.819 30.300 0.049 0.000 0.853 224 R HN 0.447 nan 8.270 nan 0.000 0.433 225 E N 0.807 121.084 120.200 0.127 0.000 2.038 225 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 225 E C 2.095 178.833 176.600 0.231 0.000 1.000 225 E CA 1.194 57.735 56.400 0.235 0.000 0.803 225 E CB -0.136 29.766 29.700 0.336 0.000 0.750 225 E HN 0.286 nan 8.360 nan 0.000 0.448 226 L N 0.757 121.933 121.223 -0.079 0.000 2.021 226 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 226 L C 2.753 179.513 176.870 -0.182 0.000 1.074 226 L CA 1.271 55.792 54.840 -0.532 0.000 0.760 226 L CB -0.327 41.152 42.059 -0.967 0.000 0.889 226 L HN 0.275 nan 8.230 nan 0.000 0.433 227 L N -0.765 120.408 121.223 -0.083 0.000 1.994 227 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 227 L C 2.305 179.202 176.870 0.045 0.000 1.071 227 L CA 1.894 56.715 54.840 -0.031 0.000 0.745 227 L CB -0.867 41.180 42.059 -0.020 0.000 0.892 227 L HN 0.203 nan 8.230 nan 0.000 0.431 228 F N 0.645 120.598 119.950 0.004 0.000 2.120 228 F HA -0.294 4.233 4.527 0.000 0.000 0.300 228 F C 2.197 178.047 175.800 0.083 0.000 1.095 228 F CA 2.129 60.157 58.000 0.046 0.000 1.249 228 F CB -0.354 38.681 39.000 0.058 0.000 0.995 228 F HN 0.247 nan 8.300 nan 0.000 0.480 229 D N 0.539 121.119 120.400 0.299 0.000 2.123 229 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 229 D C 2.419 178.803 176.300 0.141 0.000 0.992 229 D CA 1.655 55.814 54.000 0.265 0.000 0.833 229 D CB -0.521 40.502 40.800 0.371 0.000 0.954 229 D HN 0.349 nan 8.370 nan 0.000 0.455 230 L N 0.947 122.223 121.223 0.088 0.000 2.056 230 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 230 L C 2.369 179.277 176.870 0.063 0.000 1.078 230 L CA 1.016 55.930 54.840 0.124 0.000 0.749 230 L CB -0.339 41.768 42.059 0.080 0.000 0.901 230 L HN 0.025 nan 8.230 nan 0.000 0.433 231 E N 0.106 120.273 120.200 -0.055 0.000 2.160 231 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 231 E C 2.285 178.829 176.600 -0.095 0.000 0.991 231 E CA 1.060 57.408 56.400 -0.088 0.000 0.810 231 E CB -0.194 29.407 29.700 -0.166 0.000 0.742 231 E HN 0.508 nan 8.360 nan 0.000 0.466 232 L N 0.585 121.717 121.223 -0.152 0.000 2.044 232 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 232 L C 2.660 179.566 176.870 0.060 0.000 1.075 232 L CA 0.851 55.636 54.840 -0.092 0.000 0.747 232 L CB -0.499 41.495 42.059 -0.109 0.000 0.903 232 L HN 0.153 nan 8.230 nan 0.000 0.435 233 A N -0.407 122.519 122.820 0.178 0.000 1.851 233 A HA -0.327 3.993 4.320 -0.000 0.000 0.216 233 A C 2.151 179.819 177.584 0.140 0.000 1.195 233 A CA 1.861 54.127 52.037 0.381 0.000 0.622 233 A CB -1.135 18.214 19.000 0.581 0.000 0.831 233 A HN 0.446 nan 8.150 nan 0.000 0.444 234 Y N 0.706 120.761 120.300 -0.409 0.000 2.002 234 Y HA -0.330 4.220 4.550 -0.000 0.000 0.268 234 Y C 2.392 178.091 175.900 -0.335 0.000 1.177 234 Y CA 2.543 60.067 58.100 -0.959 0.000 1.111 234 Y CB -0.615 37.374 38.460 -0.784 0.000 0.952 234 Y HN 0.329 nan 8.280 nan 0.000 0.491 235 K N -0.716 119.506 120.400 -0.297 0.000 2.113 235 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 235 K C 2.604 179.123 176.600 -0.134 0.000 1.047 235 K CA 1.487 57.589 56.287 -0.309 0.000 0.928 235 K CB -0.404 31.976 32.500 -0.201 0.000 0.716 235 K HN 0.376 nan 8.250 nan 0.000 0.446 236 S N 0.039 115.733 115.700 -0.009 0.000 2.345 236 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 236 S C 1.713 176.364 174.600 0.084 0.000 1.031 236 S CA 1.131 59.392 58.200 0.101 0.000 0.996 236 S CB -0.420 62.937 63.200 0.261 0.000 0.882 236 S HN 0.429 nan 8.310 nan 0.000 0.445 237 F N 1.216 121.079 119.950 -0.144 0.000 2.126 237 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 237 F C 1.978 177.640 175.800 -0.229 0.000 1.096 237 F CA 1.920 59.742 58.000 -0.296 0.000 1.255 237 F CB -0.905 37.826 39.000 -0.449 0.000 0.997 237 F HN 0.421 nan 8.300 nan 0.000 0.479 238 Y N 0.895 120.963 120.300 -0.386 0.000 2.102 238 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 238 Y C 2.441 178.098 175.900 -0.406 0.000 1.178 238 Y CA 2.196 60.002 58.100 -0.491 0.000 1.146 238 Y CB -0.775 37.357 38.460 -0.546 0.000 0.968 238 Y HN 0.132 nan 8.280 nan 0.000 0.504 239 A N -0.467 122.353 122.820 0.001 0.000 2.067 239 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 239 A C 1.906 179.441 177.584 -0.082 0.000 1.158 239 A CA 1.252 53.293 52.037 0.007 0.000 0.661 239 A CB -0.907 18.114 19.000 0.036 0.000 0.801 239 A HN 0.480 nan 8.150 nan 0.000 0.452 240 L N -0.553 120.578 121.223 -0.153 0.000 2.357 240 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 240 L C 1.091 177.932 176.870 -0.049 0.000 1.123 240 L CA 1.198 55.977 54.840 -0.101 0.000 0.782 240 L CB -1.066 40.869 42.059 -0.206 0.000 0.910 240 L HN 0.374 nan 8.230 nan 0.000 0.442 241 L N 0.000 121.085 121.223 -0.231 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.741 54.840 -0.166 0.000 0.813 241 L CB 0.000 41.754 42.059 -0.508 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502