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 3mkz_1_U DATA FIRST_RESID 157 DATA SEQUENCE PTSAYERGQR YASRLQNEFA GNISALADAE NISRKIITRC INTAKLPKSV DATA SEQUENCE VALFSHPGEL SARSGDALQK AFTDKEELLK QQASNLHEQK KAGVIFEADE DATA SEQUENCE VITLLTSVLK T 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 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P C 0.000 177.324 177.300 0.039 0.000 1.155 157 P CA 0.000 63.123 63.100 0.038 0.000 0.800 157 P CB 0.000 31.729 31.700 0.048 0.000 0.726 158 T N 1.280 115.842 114.554 0.014 0.000 2.830 158 T HA 0.199 4.549 4.350 -0.000 0.000 0.282 158 T C 1.071 175.759 174.700 -0.020 0.000 1.024 158 T CA 0.938 63.034 62.100 -0.007 0.000 1.144 158 T CB 0.170 69.013 68.868 -0.043 0.000 1.035 158 T HN 0.620 nan 8.240 nan 0.000 0.507 159 S N 2.537 118.218 115.700 -0.032 0.000 2.617 159 S HA 0.463 4.933 4.470 -0.000 0.000 0.259 159 S C 1.752 176.330 174.600 -0.036 0.000 1.301 159 S CA -0.503 57.665 58.200 -0.053 0.000 0.984 159 S CB 0.626 63.771 63.200 -0.091 0.000 0.954 159 S HN 0.809 nan 8.310 nan 0.000 0.572 160 A N 0.630 123.432 122.820 -0.031 0.000 1.845 160 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 160 A C 2.002 179.590 177.584 0.007 0.000 1.195 160 A CA 1.695 53.724 52.037 -0.012 0.000 0.616 160 A CB -1.720 17.269 19.000 -0.018 0.000 0.832 160 A HN 1.029 nan 8.150 nan 0.000 0.443 161 Y N 0.501 120.750 120.300 -0.086 0.000 2.030 161 Y HA -0.324 4.226 4.550 -0.000 0.000 0.272 161 Y C 2.443 178.303 175.900 -0.068 0.000 1.185 161 Y CA 2.651 60.711 58.100 -0.066 0.000 1.120 161 Y CB -0.487 37.931 38.460 -0.070 0.000 0.955 161 Y HN 0.518 nan 8.280 nan 0.000 0.495 162 E N -0.423 119.802 120.200 0.041 0.000 2.038 162 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 162 E C 2.462 178.951 176.600 -0.184 0.000 1.000 162 E CA 1.473 57.838 56.400 -0.057 0.000 0.803 162 E CB -0.195 29.510 29.700 0.009 0.000 0.750 162 E HN 0.436 nan 8.360 nan 0.000 0.448 163 R N -0.689 119.695 120.500 -0.193 0.000 2.091 163 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 163 R C 2.414 178.421 176.300 -0.489 0.000 1.136 163 R CA 1.234 57.115 56.100 -0.367 0.000 0.959 163 R CB -0.458 29.669 30.300 -0.287 0.000 0.856 163 R HN 0.243 nan 8.270 nan 0.000 0.437 164 G N -0.088 108.572 108.800 -0.233 0.000 2.443 164 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 164 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 164 G C 1.211 176.013 174.900 -0.164 0.000 1.131 164 G CA 0.187 45.231 45.100 -0.094 0.000 0.775 164 G HN 0.338 nan 8.290 nan 0.000 0.547 165 Q N -0.582 119.044 119.800 -0.289 0.000 2.083 165 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 165 Q C 2.688 178.597 176.000 -0.152 0.000 0.969 165 Q CA 0.516 56.165 55.803 -0.258 0.000 0.838 165 Q CB -0.132 28.428 28.738 -0.297 0.000 0.900 165 Q HN 0.335 nan 8.270 nan 0.000 0.436 166 R N 0.030 120.412 120.500 -0.196 0.000 2.081 166 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 166 R C 1.827 178.093 176.300 -0.057 0.000 1.131 166 R CA 1.377 57.385 56.100 -0.153 0.000 0.960 166 R CB -0.357 29.800 30.300 -0.238 0.000 0.856 166 R HN 0.413 nan 8.270 nan 0.000 0.436 167 Y N 0.277 120.541 120.300 -0.060 0.000 2.145 167 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 167 Y C 2.634 178.504 175.900 -0.050 0.000 1.145 167 Y CA 0.751 58.812 58.100 -0.063 0.000 1.148 167 Y CB -0.280 38.129 38.460 -0.084 0.000 0.981 167 Y HN 0.245 nan 8.280 nan 0.000 0.507 168 A N -0.483 122.397 122.820 0.100 0.000 1.873 168 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 168 A C 2.384 179.996 177.584 0.046 0.000 1.193 168 A CA 2.264 54.325 52.037 0.040 0.000 0.629 168 A CB -1.347 17.643 19.000 -0.015 0.000 0.826 168 A HN 0.408 nan 8.150 nan 0.000 0.447 169 S N -0.929 114.790 115.700 0.032 0.000 2.354 169 S HA -0.225 4.245 4.470 -0.000 0.000 0.219 169 S C 2.208 176.860 174.600 0.085 0.000 1.035 169 S CA 1.631 59.856 58.200 0.041 0.000 1.037 169 S CB -0.376 62.837 63.200 0.021 0.000 0.956 169 S HN 0.593 nan 8.310 nan 0.000 0.428 170 R N 0.580 121.153 120.500 0.122 0.000 2.112 170 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 170 R C 2.382 178.863 176.300 0.301 0.000 1.137 170 R CA 1.703 57.934 56.100 0.219 0.000 0.944 170 R CB -0.938 29.531 30.300 0.280 0.000 0.857 170 R HN 0.393 nan 8.270 nan 0.000 0.435 171 L N 1.542 122.891 121.223 0.209 0.000 2.051 171 L HA -0.300 4.040 4.340 -0.000 0.000 0.214 171 L C 2.322 179.303 176.870 0.184 0.000 1.076 171 L CA 1.940 56.887 54.840 0.178 0.000 0.758 171 L CB -0.721 41.364 42.059 0.043 0.000 0.890 171 L HN 0.422 nan 8.230 nan 0.000 0.433 172 Q N 0.585 120.456 119.800 0.119 0.000 1.941 172 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 172 Q C 0.976 177.019 176.000 0.072 0.000 0.982 172 Q CA 1.669 57.519 55.803 0.080 0.000 0.839 172 Q CB -0.165 28.604 28.738 0.051 0.000 0.904 172 Q HN 0.741 nan 8.270 nan 0.000 0.427 173 N N 0.080 118.816 118.700 0.061 0.000 2.623 173 N HA -0.002 4.738 4.740 -0.000 0.000 0.263 173 N C 0.016 175.524 175.510 -0.004 0.000 1.218 173 N CA 0.275 53.340 53.050 0.025 0.000 0.949 173 N CB 0.864 39.361 38.487 0.016 0.000 1.270 173 N HN 0.364 nan 8.380 nan 0.000 0.507 174 E N -0.925 119.268 120.200 -0.012 0.000 2.370 174 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 174 E C -0.440 175.808 176.600 -0.587 0.000 1.001 174 E CA 0.006 56.257 56.400 -0.248 0.000 1.531 174 E CB 0.381 29.996 29.700 -0.141 0.000 2.982 174 E HN 0.202 nan 8.360 nan 0.000 1.057 175 F N -0.117 119.834 119.950 0.003 0.000 2.856 175 F HA 0.474 5.001 4.527 -0.000 0.000 0.338 175 F C 0.628 176.425 175.800 -0.004 0.000 1.100 175 F CA 0.285 58.283 58.000 -0.002 0.000 1.150 175 F CB 1.571 40.568 39.000 -0.005 0.000 1.101 175 F HN 0.060 nan 8.300 nan 0.000 0.548 176 A N 0.381 123.279 122.820 0.130 0.000 2.872 176 A HA 0.093 4.413 4.320 -0.000 0.000 0.273 176 A C 1.753 179.385 177.584 0.080 0.000 1.442 176 A CA 1.271 53.355 52.037 0.077 0.000 0.801 176 A CB -2.003 17.025 19.000 0.045 0.000 1.031 176 A HN 1.709 nan 8.150 nan 0.000 0.582 177 G N -1.653 107.207 108.800 0.101 0.000 2.141 177 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 177 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 177 G C -0.050 174.877 174.900 0.046 0.000 0.982 177 G CA 0.808 45.944 45.100 0.059 0.000 0.662 177 G HN 1.894 nan 8.290 nan 0.000 0.527 178 N N 0.927 119.678 118.700 0.085 0.000 2.807 178 N HA 0.442 5.181 4.740 -0.000 0.000 0.259 178 N C 1.833 177.329 175.510 -0.023 0.000 1.149 178 N CA -0.146 52.937 53.050 0.054 0.000 1.042 178 N CB -0.299 38.254 38.487 0.110 0.000 1.367 178 N HN 0.375 nan 8.380 nan 0.000 0.516 179 I N 0.332 120.862 120.570 -0.066 0.000 2.151 179 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 179 I C 2.022 178.039 176.117 -0.167 0.000 1.080 179 I CA 0.983 62.198 61.300 -0.142 0.000 1.339 179 I CB -0.373 37.560 38.000 -0.112 0.000 1.039 179 I HN 0.402 nan 8.210 nan 0.000 0.409 180 S N 0.868 116.509 115.700 -0.099 0.000 2.389 180 S HA -0.311 4.159 4.470 -0.000 0.000 0.231 180 S C 2.229 176.769 174.600 -0.100 0.000 1.052 180 S CA 1.711 59.861 58.200 -0.085 0.000 1.053 180 S CB -0.599 62.577 63.200 -0.040 0.000 0.886 180 S HN 0.613 nan 8.310 nan 0.000 0.456 181 A N 1.312 124.087 122.820 -0.075 0.000 1.855 181 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 181 A C 2.169 179.560 177.584 -0.322 0.000 1.191 181 A CA 1.496 53.519 52.037 -0.023 0.000 0.613 181 A CB -0.905 18.257 19.000 0.270 0.000 0.829 181 A HN 0.442 nan 8.150 nan 0.000 0.442 182 L N -0.418 120.310 121.223 -0.825 0.000 2.021 182 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 182 L C 2.765 179.297 176.870 -0.564 0.000 1.074 182 L CA 2.037 56.138 54.840 -1.231 0.000 0.760 182 L CB -0.359 41.135 42.059 -0.943 0.000 0.889 182 L HN 0.399 nan 8.230 nan 0.000 0.433 183 A N -0.716 121.872 122.820 -0.387 0.000 1.908 183 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 183 A C 1.953 179.438 177.584 -0.166 0.000 1.181 183 A CA 1.989 53.867 52.037 -0.266 0.000 0.627 183 A CB -0.792 18.082 19.000 -0.210 0.000 0.818 183 A HN 0.589 nan 8.150 nan 0.000 0.445 184 D N -0.078 120.245 120.400 -0.129 0.000 2.350 184 D HA 0.019 4.659 4.640 -0.000 0.000 0.216 184 D C 1.620 177.908 176.300 -0.020 0.000 0.968 184 D CA 1.093 55.062 54.000 -0.052 0.000 0.894 184 D CB -0.089 40.701 40.800 -0.016 0.000 0.909 184 D HN 0.461 nan 8.370 nan 0.000 0.520 185 A N 0.211 123.002 122.820 -0.049 0.000 2.302 185 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 185 A C 1.084 178.682 177.584 0.024 0.000 1.243 185 A CA 0.275 52.334 52.037 0.036 0.000 0.856 185 A CB 0.197 19.270 19.000 0.123 0.000 0.893 185 A HN -0.026 nan 8.150 nan 0.000 0.491 186 E N -1.125 119.068 120.200 -0.013 0.000 2.835 186 E HA 0.099 4.449 4.350 -0.000 0.000 0.183 186 E C 0.344 176.943 176.600 -0.002 0.000 0.934 186 E CA -0.021 56.387 56.400 0.014 0.000 1.324 186 E CB -0.360 29.361 29.700 0.036 0.000 1.038 186 E HN 0.559 nan 8.360 nan 0.000 0.481 187 N N 0.683 119.375 118.700 -0.013 0.000 2.627 187 N HA -0.264 4.476 4.740 -0.000 0.000 0.248 187 N C -0.325 175.169 175.510 -0.027 0.000 1.173 187 N CA 0.207 53.247 53.050 -0.016 0.000 0.741 187 N CB -0.286 38.200 38.487 -0.002 0.000 1.128 187 N HN 0.186 nan 8.380 nan 0.000 0.562 188 I N 0.696 121.238 120.570 -0.046 0.000 2.488 188 I HA 0.243 4.413 4.170 -0.000 0.000 0.299 188 I C 0.444 176.504 176.117 -0.096 0.000 0.984 188 I CA -0.166 61.099 61.300 -0.060 0.000 1.250 188 I CB 1.696 39.660 38.000 -0.060 0.000 1.389 188 I HN -0.032 nan 8.210 nan 0.000 0.488 189 S N 5.614 121.265 115.700 -0.082 0.000 2.576 189 S HA 0.184 4.654 4.470 -0.000 0.000 0.272 189 S C 1.412 175.934 174.600 -0.130 0.000 1.352 189 S CA -0.274 57.873 58.200 -0.088 0.000 1.021 189 S CB 0.571 63.734 63.200 -0.062 0.000 0.887 189 S HN 0.587 nan 8.310 nan 0.000 0.542 190 R N 1.394 121.824 120.500 -0.117 0.000 2.066 190 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 190 R C 2.316 178.539 176.300 -0.128 0.000 1.131 190 R CA 1.230 57.248 56.100 -0.136 0.000 0.955 190 R CB -0.251 29.988 30.300 -0.102 0.000 0.851 190 R HN 0.566 nan 8.270 nan 0.000 0.432 191 K N 0.626 120.973 120.400 -0.089 0.000 2.113 191 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 191 K C 1.975 178.529 176.600 -0.077 0.000 1.047 191 K CA 1.295 57.541 56.287 -0.069 0.000 0.928 191 K CB 0.010 32.481 32.500 -0.047 0.000 0.716 191 K HN 0.061 nan 8.250 nan 0.000 0.446 192 I N 1.551 122.065 120.570 -0.092 0.000 2.179 192 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 192 I C 2.264 178.303 176.117 -0.129 0.000 1.088 192 I CA 1.144 62.397 61.300 -0.079 0.000 1.357 192 I CB -1.134 36.827 38.000 -0.065 0.000 1.051 192 I HN 0.157 nan 8.210 nan 0.000 0.409 193 I N 0.810 121.199 120.570 -0.302 0.000 2.163 193 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 193 I C 2.590 178.606 176.117 -0.167 0.000 1.085 193 I CA 1.426 62.452 61.300 -0.456 0.000 1.347 193 I CB -1.927 35.752 38.000 -0.535 0.000 1.044 193 I HN 0.222 nan 8.210 nan 0.000 0.408 194 T N 1.265 115.744 114.554 -0.126 0.000 2.555 194 T HA -0.214 4.136 4.350 -0.000 0.000 0.264 194 T C 2.079 176.763 174.700 -0.028 0.000 1.083 194 T CA 1.600 63.661 62.100 -0.065 0.000 1.179 194 T CB -0.279 68.554 68.868 -0.057 0.000 0.863 194 T HN 0.278 nan 8.240 nan 0.000 0.412 195 R N -0.088 120.398 120.500 -0.023 0.000 2.134 195 R HA -0.153 4.187 4.340 -0.000 0.000 0.248 195 R C 2.780 179.090 176.300 0.018 0.000 1.143 195 R CA 1.741 57.840 56.100 -0.002 0.000 0.957 195 R CB -1.021 29.277 30.300 -0.003 0.000 0.867 195 R HN 0.418 nan 8.270 nan 0.000 0.441 196 C N 0.165 119.492 119.300 0.046 0.000 2.489 196 C HA 0.008 4.468 4.460 -0.000 0.000 0.279 196 C C 2.654 177.669 174.990 0.042 0.000 1.266 196 C CA 0.248 59.312 59.018 0.078 0.000 1.707 196 C CB -0.670 27.203 27.740 0.223 0.000 2.059 196 C HN 0.428 nan 8.230 nan 0.000 0.481 197 I N 1.815 122.419 120.570 0.056 0.000 2.264 197 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 197 I C 1.940 178.053 176.117 -0.008 0.000 1.111 197 I CA 1.361 62.668 61.300 0.012 0.000 1.382 197 I CB -0.654 37.355 38.000 0.015 0.000 1.060 197 I HN 0.445 nan 8.210 nan 0.000 0.418 198 N N 0.304 119.008 118.700 0.005 0.000 2.309 198 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 198 N C 1.800 177.328 175.510 0.030 0.000 1.018 198 N CA 1.369 54.428 53.050 0.015 0.000 0.876 198 N CB -0.452 38.044 38.487 0.016 0.000 0.972 198 N HN 0.314 nan 8.380 nan 0.000 0.434 199 T N 0.614 115.186 114.554 0.030 0.000 2.904 199 T HA 0.069 4.419 4.350 -0.000 0.000 0.267 199 T C 1.952 176.730 174.700 0.129 0.000 1.059 199 T CA 0.964 63.107 62.100 0.071 0.000 1.137 199 T CB -0.091 68.812 68.868 0.058 0.000 0.879 199 T HN 0.302 nan 8.240 nan 0.000 0.467 200 A N 1.997 124.791 122.820 -0.044 0.000 1.898 200 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 200 A C 2.158 179.730 177.584 -0.021 0.000 1.181 200 A CA 1.342 53.194 52.037 -0.307 0.000 0.620 200 A CB -0.396 18.387 19.000 -0.362 0.000 0.819 200 A HN 0.434 nan 8.150 nan 0.000 0.442 201 K N -0.397 120.014 120.400 0.018 0.000 2.360 201 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 201 K C -0.047 176.617 176.600 0.105 0.000 1.046 201 K CA 0.192 56.512 56.287 0.055 0.000 0.940 201 K CB -0.534 31.990 32.500 0.040 0.000 0.748 201 K HN 0.451 nan 8.250 nan 0.000 0.465 202 L N 2.041 123.353 121.223 0.148 0.000 2.461 202 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 202 L C -2.152 174.802 176.870 0.139 0.000 1.197 202 L CA -2.022 52.891 54.840 0.120 0.000 0.836 202 L CB -0.165 41.958 42.059 0.106 0.000 1.105 202 L HN -0.217 nan 8.230 nan 0.000 0.477 203 P HA -0.050 nan 4.420 nan 0.000 0.260 203 P C 0.091 177.389 177.300 -0.003 0.000 1.185 203 P CA -0.122 62.998 63.100 0.033 0.000 0.763 203 P CB 0.327 32.026 31.700 -0.002 0.000 0.776 204 K N 1.456 121.861 120.400 0.009 0.000 2.442 204 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 204 K C 1.088 177.643 176.600 -0.074 0.000 1.045 204 K CA 1.488 57.734 56.287 -0.069 0.000 0.937 204 K CB -0.853 31.651 32.500 0.006 0.000 0.757 204 K HN 0.225 nan 8.250 nan 0.000 0.474 205 S N 1.083 116.750 115.700 -0.054 0.000 2.388 205 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 205 S C 2.124 176.741 174.600 0.027 0.000 1.034 205 S CA 0.909 59.082 58.200 -0.046 0.000 0.963 205 S CB -0.156 62.947 63.200 -0.162 0.000 0.827 205 S HN 0.214 nan 8.310 nan 0.000 0.481 206 V N 1.536 121.428 119.914 -0.037 0.000 2.490 206 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 206 V C 2.201 178.277 176.094 -0.029 0.000 1.061 206 V CA 1.116 63.380 62.300 -0.060 0.000 1.064 206 V CB -1.173 30.604 31.823 -0.077 0.000 0.670 206 V HN 0.302 nan 8.190 nan 0.000 0.461 207 V N 0.955 120.845 119.914 -0.040 0.000 2.295 207 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 207 V C 2.794 178.909 176.094 0.035 0.000 1.049 207 V CA 2.041 64.325 62.300 -0.028 0.000 1.024 207 V CB -1.222 30.360 31.823 -0.402 0.000 0.648 207 V HN 0.566 nan 8.190 nan 0.000 0.447 208 A N -0.521 122.293 122.820 -0.010 0.000 2.225 208 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 208 A C 1.921 179.447 177.584 -0.098 0.000 1.164 208 A CA 1.117 53.145 52.037 -0.015 0.000 0.710 208 A CB -0.522 18.500 19.000 0.037 0.000 0.780 208 A HN 0.441 nan 8.150 nan 0.000 0.473 209 L N -1.536 119.587 121.223 -0.166 0.000 2.551 209 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 209 L C -0.178 176.381 176.870 -0.518 0.000 1.153 209 L CA 0.993 55.605 54.840 -0.380 0.000 0.851 209 L CB -0.663 41.069 42.059 -0.546 0.000 0.959 209 L HN 0.337 nan 8.230 nan 0.000 0.451 210 F N -1.788 118.118 119.950 -0.074 0.000 2.480 210 F HA 0.211 4.738 4.527 -0.000 0.000 0.329 210 F C 1.793 177.588 175.800 -0.008 0.000 1.091 210 F CA -0.312 57.662 58.000 -0.044 0.000 0.972 210 F CB 1.197 40.158 39.000 -0.065 0.000 1.150 210 F HN -0.108 nan 8.300 nan 0.000 0.467 211 S N 0.574 116.404 115.700 0.217 0.000 2.434 211 S HA -0.284 4.186 4.470 -0.000 0.000 0.243 211 S C 0.180 174.909 174.600 0.215 0.000 1.045 211 S CA 1.947 60.245 58.200 0.163 0.000 1.019 211 S CB -0.795 62.495 63.200 0.150 0.000 0.811 211 S HN 0.843 nan 8.310 nan 0.000 0.485 212 H N 0.521 119.651 119.070 0.099 0.000 3.140 212 H HA 0.366 4.922 4.556 -0.000 0.000 0.336 212 H C -3.299 172.052 175.328 0.038 0.000 1.142 212 H CA -1.373 54.707 56.048 0.052 0.000 1.308 212 H CB 1.384 31.163 29.762 0.028 0.000 1.970 212 H HN -0.151 nan 8.280 nan 0.000 0.521 213 P HA 0.189 nan 4.420 nan 0.000 0.257 213 P C 0.404 177.350 177.300 -0.590 0.000 1.269 213 P CA 1.396 64.247 63.100 -0.415 0.000 1.122 213 P CB -0.069 31.457 31.700 -0.289 0.000 1.285 214 G N 3.252 111.811 108.800 -0.402 0.000 3.942 214 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 214 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 214 G C 0.872 175.648 174.900 -0.206 0.000 0.869 214 G CA -0.296 44.642 45.100 -0.270 0.000 0.851 214 G HN 0.350 nan 8.290 nan 0.000 0.560 215 E N -0.180 119.861 120.200 -0.264 0.000 2.274 215 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 215 E C 0.710 176.997 176.600 -0.521 0.000 0.996 215 E CA 0.201 56.442 56.400 -0.264 0.000 0.840 215 E CB 0.347 29.966 29.700 -0.135 0.000 0.772 215 E HN 0.408 nan 8.360 nan 0.000 0.491 216 L N 2.597 123.380 121.223 -0.732 0.000 2.334 216 L HA 0.049 4.389 4.340 -0.000 0.000 0.286 216 L C 0.175 176.862 176.870 -0.306 0.000 1.108 216 L CA -0.222 54.205 54.840 -0.687 0.000 0.875 216 L CB 0.271 41.904 42.059 -0.709 0.000 1.246 216 L HN -0.164 nan 8.230 nan 0.000 0.439 217 S N 3.402 118.972 115.700 -0.217 0.000 2.572 217 S HA 0.338 4.808 4.470 -0.000 0.000 0.279 217 S C 1.499 176.051 174.600 -0.080 0.000 1.341 217 S CA -0.123 58.007 58.200 -0.115 0.000 1.043 217 S CB 1.311 64.463 63.200 -0.081 0.000 0.887 217 S HN 0.818 nan 8.310 nan 0.000 0.516 218 A N 2.920 125.713 122.820 -0.045 0.000 2.024 218 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 218 A C 2.280 179.854 177.584 -0.017 0.000 1.164 218 A CA 1.663 53.689 52.037 -0.019 0.000 0.643 218 A CB -0.748 18.254 19.000 0.002 0.000 0.806 218 A HN 0.961 nan 8.150 nan 0.000 0.451 219 R N 0.458 120.944 120.500 -0.023 0.000 2.070 219 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 219 R C 2.624 178.914 176.300 -0.016 0.000 1.138 219 R CA 2.327 58.417 56.100 -0.017 0.000 0.936 219 R CB -0.356 29.934 30.300 -0.017 0.000 0.839 219 R HN 0.641 nan 8.270 nan 0.000 0.429 220 S N -0.929 114.754 115.700 -0.028 0.000 2.387 220 S HA 0.014 4.484 4.470 -0.000 0.000 0.226 220 S C 2.166 176.754 174.600 -0.019 0.000 1.026 220 S CA 0.697 58.884 58.200 -0.021 0.000 0.972 220 S CB -0.695 62.487 63.200 -0.029 0.000 0.814 220 S HN 0.501 nan 8.310 nan 0.000 0.477 221 G N 2.662 111.442 108.800 -0.034 0.000 2.553 221 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 221 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 221 G C 1.290 176.194 174.900 0.008 0.000 1.195 221 G CA 1.293 46.385 45.100 -0.013 0.000 0.779 221 G HN 0.629 nan 8.290 nan 0.000 0.577 222 D N 1.364 121.768 120.400 0.008 0.000 2.092 222 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 222 D C 2.717 179.029 176.300 0.021 0.000 0.994 222 D CA 1.563 55.572 54.000 0.014 0.000 0.828 222 D CB -0.475 40.329 40.800 0.007 0.000 0.963 222 D HN 0.254 nan 8.370 nan 0.000 0.450 223 A N 0.361 123.191 122.820 0.017 0.000 2.076 223 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 223 A C 2.265 179.875 177.584 0.043 0.000 1.160 223 A CA 1.212 53.264 52.037 0.027 0.000 0.653 223 A CB -0.581 18.431 19.000 0.020 0.000 0.801 223 A HN 0.407 nan 8.150 nan 0.000 0.455 224 L N -0.996 120.245 121.223 0.029 0.000 2.071 224 L HA -0.048 4.292 4.340 -0.000 0.000 0.201 224 L C 2.293 179.192 176.870 0.048 0.000 1.076 224 L CA 2.037 56.888 54.840 0.017 0.000 0.755 224 L CB -0.529 41.503 42.059 -0.045 0.000 0.915 224 L HN 0.430 nan 8.230 nan 0.000 0.445 225 Q N 0.212 120.034 119.800 0.036 0.000 2.515 225 Q HA -0.221 4.119 4.340 -0.000 0.000 0.215 225 Q C 1.602 177.663 176.000 0.102 0.000 0.983 225 Q CA 1.301 57.144 55.803 0.066 0.000 0.905 225 Q CB 0.032 28.800 28.738 0.051 0.000 0.961 225 Q HN 0.585 nan 8.270 nan 0.000 0.503 226 K N -1.299 119.161 120.400 0.099 0.000 2.308 226 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 226 K C 1.571 178.243 176.600 0.120 0.000 1.049 226 K CA 0.607 56.947 56.287 0.089 0.000 0.991 226 K CB 0.360 32.895 32.500 0.058 0.000 0.836 226 K HN 0.075 nan 8.250 nan 0.000 0.500 227 A N -0.008 122.926 122.820 0.190 0.000 2.251 227 A HA 0.082 4.402 4.320 -0.000 0.000 0.209 227 A C 0.582 178.347 177.584 0.302 0.000 1.187 227 A CA 0.584 52.757 52.037 0.226 0.000 0.823 227 A CB -0.040 19.126 19.000 0.277 0.000 0.846 227 A HN 0.166 nan 8.150 nan 0.000 0.486 228 F N 0.230 120.187 119.950 0.012 0.000 2.791 228 F HA 0.151 4.678 4.527 -0.000 0.000 0.316 228 F C 0.877 176.684 175.800 0.011 0.000 1.134 228 F CA -0.509 57.498 58.000 0.011 0.000 1.222 228 F CB 0.223 39.232 39.000 0.014 0.000 1.034 228 F HN 0.074 nan 8.300 nan 0.000 0.516 229 T N -1.969 112.658 114.554 0.122 0.000 2.814 229 T HA 0.216 4.566 4.350 -0.000 0.000 0.297 229 T C 0.199 174.916 174.700 0.029 0.000 0.956 229 T CA -0.309 61.835 62.100 0.074 0.000 1.123 229 T CB 0.857 69.756 68.868 0.053 0.000 0.902 229 T HN 0.310 nan 8.240 nan 0.000 0.528 230 D N 1.419 121.838 120.400 0.031 0.000 2.947 230 D HA -0.129 4.511 4.640 -0.000 0.000 0.224 230 D C 0.208 176.499 176.300 -0.014 0.000 1.132 230 D CA 0.700 54.705 54.000 0.008 0.000 0.801 230 D CB -1.171 39.627 40.800 -0.003 0.000 1.097 230 D HN 0.721 nan 8.370 nan 0.000 0.431 231 K N -0.679 119.719 120.400 -0.004 0.000 2.614 231 K HA 0.086 4.406 4.320 -0.000 0.000 0.190 231 K C 1.088 177.718 176.600 0.050 0.000 1.255 231 K CA 0.099 56.352 56.287 -0.055 0.000 1.099 231 K CB 0.548 32.910 32.500 -0.230 0.000 1.023 231 K HN 0.071 nan 8.250 nan 0.000 0.576 232 E N 1.634 121.904 120.200 0.118 0.000 2.284 232 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 232 E C 1.152 177.834 176.600 0.136 0.000 1.008 232 E CA 1.343 57.846 56.400 0.172 0.000 0.829 232 E CB 0.296 30.062 29.700 0.110 0.000 0.744 232 E HN 0.185 nan 8.360 nan 0.000 0.491 233 E N 0.586 120.835 120.200 0.081 0.000 2.031 233 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 233 E C 2.199 178.846 176.600 0.078 0.000 0.994 233 E CA 0.842 57.276 56.400 0.057 0.000 0.800 233 E CB -0.487 29.228 29.700 0.026 0.000 0.752 233 E HN 0.402 nan 8.360 nan 0.000 0.447 234 L N 0.610 121.881 121.223 0.079 0.000 2.127 234 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 234 L C 2.476 179.487 176.870 0.236 0.000 1.089 234 L CA 0.803 55.706 54.840 0.105 0.000 0.757 234 L CB -0.089 41.977 42.059 0.011 0.000 0.899 234 L HN 0.147 nan 8.230 nan 0.000 0.434 235 L N -0.401 121.043 121.223 0.369 0.000 2.034 235 L HA -0.212 4.128 4.340 -0.000 0.000 0.203 235 L C 2.489 179.410 176.870 0.084 0.000 1.074 235 L CA 1.191 56.184 54.840 0.256 0.000 0.748 235 L CB -0.189 41.963 42.059 0.154 0.000 0.905 235 L HN 0.159 nan 8.230 nan 0.000 0.439 236 K N -0.765 119.683 120.400 0.079 0.000 2.442 236 K HA -0.218 4.101 4.320 -0.000 0.000 0.200 236 K C 1.756 178.361 176.600 0.008 0.000 1.045 236 K CA 1.160 57.462 56.287 0.026 0.000 0.937 236 K CB 0.227 32.745 32.500 0.031 0.000 0.757 236 K HN 0.297 nan 8.250 nan 0.000 0.474 237 Q N -0.929 118.891 119.800 0.032 0.000 2.316 237 Q HA 0.051 4.391 4.340 -0.000 0.000 0.235 237 Q C 1.470 177.483 176.000 0.022 0.000 0.863 237 Q CA 0.324 56.138 55.803 0.018 0.000 0.939 237 Q CB 0.790 29.544 28.738 0.026 0.000 1.108 237 Q HN 0.256 nan 8.270 nan 0.000 0.522 238 Q N 0.311 120.136 119.800 0.041 0.000 2.163 238 Q HA 0.151 4.491 4.340 -0.000 0.000 0.198 238 Q C 1.679 177.679 176.000 0.001 0.000 0.954 238 Q CA 1.038 56.862 55.803 0.035 0.000 0.851 238 Q CB 0.060 28.840 28.738 0.071 0.000 0.928 238 Q HN 0.289 nan 8.270 nan 0.000 0.459 239 A N -0.065 122.741 122.820 -0.023 0.000 2.076 239 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 239 A C 2.257 179.841 177.584 0.000 0.000 1.160 239 A CA 1.741 53.761 52.037 -0.027 0.000 0.653 239 A CB -0.212 18.753 19.000 -0.058 0.000 0.801 239 A HN 0.336 nan 8.150 nan 0.000 0.455 240 S N -0.515 115.166 115.700 -0.031 0.000 2.388 240 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 240 S C 1.710 176.333 174.600 0.038 0.000 1.034 240 S CA 0.757 58.939 58.200 -0.030 0.000 0.963 240 S CB -0.455 62.719 63.200 -0.044 0.000 0.827 240 S HN 0.826 nan 8.310 nan 0.000 0.481 241 N N 0.677 119.397 118.700 0.033 0.000 2.609 241 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 241 N C 1.095 176.647 175.510 0.070 0.000 1.157 241 N CA 0.350 53.428 53.050 0.046 0.000 0.918 241 N CB 0.020 38.530 38.487 0.038 0.000 0.978 241 N HN 0.351 nan 8.380 nan 0.000 0.448 242 L N -1.712 119.560 121.223 0.081 0.000 2.547 242 L HA 0.126 4.466 4.340 -0.000 0.000 0.218 242 L C 1.648 178.607 176.870 0.149 0.000 1.048 242 L CA 0.018 54.920 54.840 0.103 0.000 0.859 242 L CB -0.286 41.773 42.059 0.000 0.000 1.128 242 L HN 0.091 nan 8.230 nan 0.000 0.483 243 H N 0.890 119.964 119.070 0.007 0.000 2.518 243 H HA -0.139 4.417 4.556 -0.000 0.000 0.292 243 H C 1.703 177.045 175.328 0.022 0.000 1.068 243 H CA 1.448 57.500 56.048 0.007 0.000 1.275 243 H CB 0.175 29.932 29.762 -0.008 0.000 1.375 243 H HN 0.376 nan 8.280 nan 0.000 0.563 244 E N -0.916 119.364 120.200 0.134 0.000 2.307 244 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 244 E C 1.877 178.508 176.600 0.053 0.000 0.975 244 E CA -0.043 56.402 56.400 0.075 0.000 0.878 244 E CB 0.342 30.080 29.700 0.064 0.000 0.845 244 E HN 0.364 nan 8.360 nan 0.000 0.488 245 Q N 1.470 121.326 119.800 0.094 0.000 1.956 245 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 245 Q C 2.183 178.156 176.000 -0.045 0.000 0.998 245 Q CA 2.055 57.910 55.803 0.088 0.000 0.855 245 Q CB -0.473 28.456 28.738 0.318 0.000 0.928 245 Q HN 0.294 nan 8.270 nan 0.000 0.418 246 K N 0.572 120.957 120.400 -0.026 0.000 2.217 246 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 246 K C 1.884 178.428 176.600 -0.093 0.000 1.051 246 K CA 1.356 57.550 56.287 -0.155 0.000 0.952 246 K CB -0.092 32.392 32.500 -0.027 0.000 0.736 246 K HN -0.027 nan 8.250 nan 0.000 0.453 247 K N 0.071 120.444 120.400 -0.045 0.000 2.432 247 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 247 K C 1.620 178.200 176.600 -0.034 0.000 1.038 247 K CA 0.764 57.030 56.287 -0.035 0.000 0.986 247 K CB 0.049 32.542 32.500 -0.012 0.000 0.782 247 K HN 0.335 nan 8.250 nan 0.000 0.485 248 A N -0.072 122.723 122.820 -0.043 0.000 1.942 248 A HA 0.344 4.664 4.320 -0.000 0.000 0.209 248 A C 1.164 178.710 177.584 -0.062 0.000 1.214 248 A CA 1.001 53.014 52.037 -0.041 0.000 0.686 248 A CB 0.217 19.199 19.000 -0.030 0.000 0.871 248 A HN 0.456 nan 8.150 nan 0.000 0.460 249 G N -1.632 107.107 108.800 -0.100 0.000 2.825 249 G HA2 0.328 4.287 3.960 -0.000 0.000 0.100 249 G HA3 0.328 4.287 3.960 -0.000 0.000 0.100 249 G C -0.693 174.090 174.900 -0.195 0.000 1.195 249 G CA 0.157 45.186 45.100 -0.118 0.000 1.317 249 G HN 0.460 nan 8.290 nan 0.000 0.632 250 V N 2.732 122.524 119.914 -0.202 0.000 2.915 250 V HA -0.060 4.060 4.120 -0.000 0.000 0.289 250 V C 0.908 176.668 176.094 -0.557 0.000 1.067 250 V CA 1.028 63.159 62.300 -0.281 0.000 1.238 250 V CB -1.525 30.164 31.823 -0.223 0.000 0.809 250 V HN 0.385 nan 8.190 nan 0.000 0.449 251 I N 5.844 126.116 120.570 -0.497 0.000 3.562 251 I HA 0.745 4.915 4.170 -0.000 0.000 0.285 251 I C 0.178 175.896 176.117 -0.664 0.000 1.211 251 I CA -0.439 60.456 61.300 -0.676 0.000 0.887 251 I CB 1.044 38.901 38.000 -0.238 0.000 1.581 251 I HN 0.603 nan 8.210 nan 0.000 0.735 252 F N -0.922 119.004 119.950 -0.041 0.000 2.858 252 F HA 0.502 5.029 4.527 -0.000 0.000 0.319 252 F C -0.819 174.965 175.800 -0.027 0.000 1.166 252 F CA -1.237 56.745 58.000 -0.031 0.000 0.899 252 F CB 1.116 40.091 39.000 -0.041 0.000 1.332 252 F HN 0.422 nan 8.300 nan 0.000 0.461 253 E N 1.710 122.056 120.200 0.242 0.000 2.449 253 E HA 0.669 5.019 4.350 -0.000 0.000 0.254 253 E C 0.709 177.408 176.600 0.165 0.000 0.907 253 E CA -0.134 56.368 56.400 0.170 0.000 0.840 253 E CB 1.090 30.879 29.700 0.147 0.000 1.459 253 E HN 0.852 nan 8.360 nan 0.000 0.407 254 A N 0.937 123.932 122.820 0.292 0.000 1.883 254 A HA -0.341 3.979 4.320 -0.000 0.000 0.222 254 A C 1.728 179.458 177.584 0.242 0.000 1.339 254 A CA 2.999 55.276 52.037 0.398 0.000 0.692 254 A CB -1.499 17.602 19.000 0.167 0.000 0.845 254 A HN 0.783 nan 8.150 nan 0.000 0.467 255 D N -1.139 119.337 120.400 0.127 0.000 2.228 255 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 255 D C 1.809 178.147 176.300 0.064 0.000 0.988 255 D CA 1.702 55.750 54.000 0.080 0.000 0.864 255 D CB -0.089 40.747 40.800 0.060 0.000 0.928 255 D HN 0.572 nan 8.370 nan 0.000 0.469 256 E N -0.536 119.698 120.200 0.056 0.000 2.045 256 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 256 E C 2.262 178.796 176.600 -0.109 0.000 0.968 256 E CA 0.758 57.158 56.400 0.001 0.000 0.813 256 E CB -0.363 29.369 29.700 0.053 0.000 0.780 256 E HN 0.028 nan 8.360 nan 0.000 0.455 257 V N 2.761 122.533 119.914 -0.237 0.000 2.311 257 V HA -0.368 3.752 4.120 -0.000 0.000 0.256 257 V C 2.487 178.477 176.094 -0.174 0.000 1.077 257 V CA 2.249 64.308 62.300 -0.403 0.000 1.067 257 V CB -1.169 30.213 31.823 -0.735 0.000 0.659 257 V HN 0.501 nan 8.190 nan 0.000 0.451 258 I N 0.320 120.891 120.570 0.001 0.000 2.163 258 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 258 I C 2.613 178.725 176.117 -0.008 0.000 1.081 258 I CA 2.113 63.427 61.300 0.024 0.000 1.353 258 I CB -1.595 36.444 38.000 0.065 0.000 1.054 258 I HN 0.425 nan 8.210 nan 0.000 0.407 259 T N -0.008 114.544 114.554 -0.003 0.000 2.946 259 T HA -0.034 4.316 4.350 -0.000 0.000 0.271 259 T C 1.631 176.330 174.700 -0.003 0.000 1.104 259 T CA 1.293 63.397 62.100 0.006 0.000 1.114 259 T CB -0.609 68.267 68.868 0.014 0.000 0.867 259 T HN 0.471 nan 8.240 nan 0.000 0.513 260 L N -0.342 120.856 121.223 -0.041 0.000 2.208 260 L HA 0.203 4.543 4.340 -0.000 0.000 0.196 260 L C 2.633 179.490 176.870 -0.022 0.000 1.130 260 L CA 0.062 54.875 54.840 -0.045 0.000 0.791 260 L CB -0.733 41.254 42.059 -0.121 0.000 0.969 260 L HN 0.077 nan 8.230 nan 0.000 0.468 261 L N 0.388 121.565 121.223 -0.076 0.000 2.171 261 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 261 L C 2.335 179.254 176.870 0.082 0.000 1.084 261 L CA 2.046 56.846 54.840 -0.067 0.000 0.771 261 L CB -1.780 40.144 42.059 -0.225 0.000 0.890 261 L HN 0.429 nan 8.230 nan 0.000 0.437 262 T N -1.418 113.188 114.554 0.087 0.000 3.113 262 T HA -0.026 4.324 4.350 -0.000 0.000 0.256 262 T C 1.909 176.705 174.700 0.160 0.000 1.131 262 T CA 0.897 63.114 62.100 0.195 0.000 1.074 262 T CB 0.065 69.001 68.868 0.115 0.000 0.944 262 T HN 0.566 nan 8.240 nan 0.000 0.516 263 S N 0.577 116.344 115.700 0.113 0.000 2.427 263 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 263 S C 1.953 176.598 174.600 0.076 0.000 1.047 263 S CA 0.124 58.369 58.200 0.075 0.000 0.953 263 S CB -0.741 62.489 63.200 0.049 0.000 0.824 263 S HN 0.222 nan 8.310 nan 0.000 0.502 264 V N 1.831 121.805 119.914 0.101 0.000 3.284 264 V HA 0.073 4.193 4.120 -0.000 0.000 0.273 264 V C 1.620 177.750 176.094 0.060 0.000 1.178 264 V CA 1.280 63.632 62.300 0.086 0.000 1.177 264 V CB -0.440 31.449 31.823 0.111 0.000 0.793 264 V HN 0.656 nan 8.190 nan 0.000 0.536 265 L N -1.039 120.219 121.223 0.058 0.000 2.586 265 L HA 0.341 4.681 4.340 -0.000 0.000 0.204 265 L C 1.412 178.256 176.870 -0.044 0.000 1.053 265 L CA 0.505 55.301 54.840 -0.073 0.000 0.856 265 L CB -0.347 41.584 42.059 -0.213 0.000 1.192 265 L HN 0.174 nan 8.230 nan 0.000 0.484 266 K N 1.034 121.440 120.400 0.011 0.000 2.323 266 K HA -0.000 4.320 4.320 -0.000 0.000 0.259 266 K C 0.404 177.003 176.600 -0.002 0.000 0.993 266 K CA 0.230 56.522 56.287 0.008 0.000 0.866 266 K CB 0.198 32.715 32.500 0.029 0.000 0.997 266 K HN 0.195 nan 8.250 nan 0.000 0.524 267 T N 0.000 114.554 114.554 -0.001 0.000 3.816 267 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 267 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 267 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 267 T HN 0.000 nan 8.240 nan 0.000 0.658