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_A DATA FIRST_RESID 157 DATA SEQUENCE PTSAYERGQR YASRLQNEFA GNISALADAE NISRKIITRC INTAKLPKSV DATA SEQUENCE VALFSHPGEL SARSGDALQK AFTDKEELLK QQASNLHEQK KAGVIFEADE DATA SEQUENCE VITLLTSVLK TS 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 0.000 177.314 177.300 0.023 0.000 1.155 157 P CA 0.000 63.114 63.100 0.022 0.000 0.800 157 P CB 0.000 31.705 31.700 0.009 0.000 0.726 158 T N 1.180 115.731 114.554 -0.005 0.000 2.780 158 T HA 0.466 4.816 4.350 0.000 0.000 0.294 158 T C 0.379 175.055 174.700 -0.040 0.000 0.949 158 T CA -0.233 61.853 62.100 -0.022 0.000 1.074 158 T CB 0.088 68.925 68.868 -0.051 0.000 0.910 158 T HN 0.552 nan 8.240 nan 0.000 0.501 159 S N 2.385 118.054 115.700 -0.052 0.000 2.563 159 S HA 0.172 4.642 4.470 0.000 0.000 0.294 159 S C 1.755 176.333 174.600 -0.036 0.000 1.279 159 S CA -0.407 57.749 58.200 -0.073 0.000 1.069 159 S CB 0.416 63.547 63.200 -0.114 0.000 0.828 159 S HN 0.832 nan 8.310 nan 0.000 0.497 160 A N 2.911 125.713 122.820 -0.031 0.000 1.903 160 A HA -0.185 4.135 4.320 0.000 0.000 0.219 160 A C 1.777 179.366 177.584 0.009 0.000 1.191 160 A CA 2.032 54.062 52.037 -0.012 0.000 0.638 160 A CB -1.380 17.618 19.000 -0.004 0.000 0.823 160 A HN 1.025 nan 8.150 nan 0.000 0.451 161 Y N 0.322 120.576 120.300 -0.078 0.000 2.030 161 Y HA -0.291 4.259 4.550 0.000 0.000 0.274 161 Y C 2.497 178.363 175.900 -0.058 0.000 1.153 161 Y CA 2.633 60.701 58.100 -0.054 0.000 1.115 161 Y CB -0.428 37.999 38.460 -0.055 0.000 0.969 161 Y HN 0.538 nan 8.280 nan 0.000 0.488 162 E N -0.143 120.115 120.200 0.098 0.000 2.160 162 E HA -0.250 4.100 4.350 0.000 0.000 0.195 162 E C 2.291 178.814 176.600 -0.128 0.000 0.991 162 E CA 1.089 57.486 56.400 -0.005 0.000 0.810 162 E CB -0.119 29.598 29.700 0.028 0.000 0.742 162 E HN 0.495 nan 8.360 nan 0.000 0.466 163 R N -0.307 120.096 120.500 -0.163 0.000 2.070 163 R HA -0.095 4.245 4.340 0.000 0.000 0.233 163 R C 2.591 178.659 176.300 -0.388 0.000 1.137 163 R CA 1.268 57.167 56.100 -0.335 0.000 0.945 163 R CB -0.689 29.427 30.300 -0.307 0.000 0.845 163 R HN 0.272 nan 8.270 nan 0.000 0.430 164 G N 0.663 109.354 108.800 -0.181 0.000 2.469 164 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 164 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 164 G C 1.326 176.173 174.900 -0.087 0.000 1.150 164 G CA 0.857 45.932 45.100 -0.042 0.000 0.763 164 G HN 0.349 nan 8.290 nan 0.000 0.561 165 Q N -0.215 119.462 119.800 -0.205 0.000 2.112 165 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 165 Q C 2.574 178.527 176.000 -0.079 0.000 0.987 165 Q CA 1.898 57.598 55.803 -0.172 0.000 0.858 165 Q CB -0.159 28.466 28.738 -0.188 0.000 0.905 165 Q HN 0.561 nan 8.270 nan 0.000 0.420 166 R N -1.174 119.265 120.500 -0.101 0.000 2.073 166 R HA -0.124 4.216 4.340 0.000 0.000 0.229 166 R C 1.996 178.317 176.300 0.035 0.000 1.120 166 R CA 1.283 57.344 56.100 -0.065 0.000 0.967 166 R CB -0.353 29.864 30.300 -0.139 0.000 0.862 166 R HN 0.430 nan 8.270 nan 0.000 0.436 167 Y N 0.367 120.652 120.300 -0.024 0.000 2.165 167 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 167 Y C 2.563 178.458 175.900 -0.009 0.000 1.155 167 Y CA 0.589 58.678 58.100 -0.020 0.000 1.164 167 Y CB -0.105 38.329 38.460 -0.045 0.000 0.978 167 Y HN 0.322 nan 8.280 nan 0.000 0.513 168 A N -0.632 122.278 122.820 0.150 0.000 1.851 168 A HA -0.270 4.050 4.320 0.000 0.000 0.216 168 A C 2.378 180.006 177.584 0.074 0.000 1.195 168 A CA 2.085 54.166 52.037 0.073 0.000 0.622 168 A CB -1.319 17.693 19.000 0.019 0.000 0.831 168 A HN 0.401 nan 8.150 nan 0.000 0.444 169 S N -0.982 114.755 115.700 0.061 0.000 2.359 169 S HA -0.253 4.217 4.470 0.000 0.000 0.224 169 S C 2.251 176.907 174.600 0.093 0.000 1.035 169 S CA 2.001 60.235 58.200 0.057 0.000 1.018 169 S CB -0.389 62.833 63.200 0.036 0.000 0.876 169 S HN 0.516 nan 8.310 nan 0.000 0.448 170 R N 1.339 121.922 120.500 0.138 0.000 2.097 170 R HA -0.024 4.316 4.340 0.000 0.000 0.236 170 R C 2.378 178.871 176.300 0.323 0.000 1.135 170 R CA 1.947 58.182 56.100 0.225 0.000 0.934 170 R CB -1.226 29.238 30.300 0.274 0.000 0.846 170 R HN 0.496 nan 8.270 nan 0.000 0.431 171 L N 0.888 122.261 121.223 0.250 0.000 1.989 171 L HA -0.233 4.107 4.340 0.000 0.000 0.211 171 L C 2.136 179.114 176.870 0.180 0.000 1.071 171 L CA 2.359 57.323 54.840 0.207 0.000 0.749 171 L CB -1.152 40.943 42.059 0.060 0.000 0.890 171 L HN 0.550 nan 8.230 nan 0.000 0.431 172 Q N 0.829 120.695 119.800 0.111 0.000 1.990 172 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 172 Q C 1.084 177.120 176.000 0.061 0.000 0.980 172 Q CA 2.008 57.854 55.803 0.073 0.000 0.832 172 Q CB -0.180 28.586 28.738 0.047 0.000 0.897 172 Q HN 0.833 nan 8.270 nan 0.000 0.427 173 N N -0.719 118.011 118.700 0.049 0.000 2.320 173 N HA 0.049 4.789 4.740 0.000 0.000 0.237 173 N C 0.433 175.926 175.510 -0.028 0.000 1.129 173 N CA 0.001 53.058 53.050 0.013 0.000 0.854 173 N CB 0.728 39.219 38.487 0.007 0.000 1.083 173 N HN 0.296 nan 8.380 nan 0.000 0.504 174 E N -0.179 119.994 120.200 -0.045 0.000 2.646 174 E HA 0.130 4.480 4.350 0.000 0.000 0.207 174 E C -0.389 175.935 176.600 -0.461 0.000 0.922 174 E CA -0.112 56.139 56.400 -0.248 0.000 1.482 174 E CB 0.494 30.023 29.700 -0.285 0.000 1.509 174 E HN 0.188 nan 8.360 nan 0.000 0.831 175 F N 0.230 120.181 119.950 0.002 0.000 2.772 175 F HA 0.435 4.962 4.527 0.000 0.000 0.316 175 F C 0.853 176.650 175.800 -0.005 0.000 1.114 175 F CA 0.395 58.393 58.000 -0.002 0.000 1.191 175 F CB 1.677 40.674 39.000 -0.005 0.000 1.065 175 F HN 0.108 nan 8.300 nan 0.000 0.534 176 A N 0.107 123.000 122.820 0.121 0.000 2.829 176 A HA -0.101 4.219 4.320 0.000 0.000 0.267 176 A C 1.846 179.478 177.584 0.080 0.000 1.370 176 A CA 1.226 53.310 52.037 0.078 0.000 0.900 176 A CB -2.109 16.930 19.000 0.064 0.000 1.044 176 A HN 1.510 nan 8.150 nan 0.000 0.691 177 G N -1.517 107.345 108.800 0.103 0.000 2.148 177 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 177 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 177 G C -0.038 174.885 174.900 0.037 0.000 0.981 177 G CA 0.899 46.034 45.100 0.060 0.000 0.670 177 G HN 1.908 nan 8.290 nan 0.000 0.528 178 N N 1.033 119.769 118.700 0.060 0.000 2.508 178 N HA 0.319 5.059 4.740 0.000 0.000 0.253 178 N C 1.768 177.236 175.510 -0.071 0.000 1.145 178 N CA -0.211 52.846 53.050 0.011 0.000 0.973 178 N CB -0.205 38.309 38.487 0.046 0.000 1.305 178 N HN 0.401 nan 8.380 nan 0.000 0.506 179 I N 0.841 121.357 120.570 -0.090 0.000 2.567 179 I HA -0.230 3.940 4.170 0.000 0.000 0.257 179 I C 1.993 177.993 176.117 -0.196 0.000 1.184 179 I CA 0.404 61.608 61.300 -0.160 0.000 1.451 179 I CB -0.208 37.711 38.000 -0.135 0.000 1.089 179 I HN 0.346 nan 8.210 nan 0.000 0.441 180 S N 1.122 116.739 115.700 -0.138 0.000 2.348 180 S HA -0.167 4.303 4.470 0.000 0.000 0.221 180 S C 2.391 176.887 174.600 -0.173 0.000 1.033 180 S CA 1.509 59.633 58.200 -0.127 0.000 1.010 180 S CB -0.353 62.801 63.200 -0.075 0.000 0.891 180 S HN 0.587 nan 8.310 nan 0.000 0.442 181 A N 1.541 124.254 122.820 -0.178 0.000 1.908 181 A HA -0.055 4.265 4.320 0.000 0.000 0.218 181 A C 2.102 179.304 177.584 -0.638 0.000 1.181 181 A CA 1.233 53.133 52.037 -0.228 0.000 0.627 181 A CB -0.768 18.216 19.000 -0.027 0.000 0.818 181 A HN 0.468 nan 8.150 nan 0.000 0.445 182 L N -0.791 119.903 121.223 -0.881 0.000 2.093 182 L HA -0.100 4.240 4.340 0.000 0.000 0.208 182 L C 2.563 179.102 176.870 -0.552 0.000 1.085 182 L CA 1.883 56.077 54.840 -1.077 0.000 0.755 182 L CB -0.742 40.891 42.059 -0.711 0.000 0.904 182 L HN 0.420 nan 8.230 nan 0.000 0.435 183 A N -1.328 121.256 122.820 -0.394 0.000 2.167 183 A HA -0.174 4.147 4.320 0.000 0.000 0.214 183 A C 1.708 179.180 177.584 -0.187 0.000 1.151 183 A CA 1.249 53.119 52.037 -0.278 0.000 0.735 183 A CB -0.335 18.523 19.000 -0.237 0.000 0.802 183 A HN 0.479 nan 8.150 nan 0.000 0.467 184 D N -0.652 119.632 120.400 -0.193 0.000 2.216 184 D HA 0.209 4.849 4.640 0.000 0.000 0.208 184 D C 1.699 177.961 176.300 -0.064 0.000 0.960 184 D CA 0.905 54.842 54.000 -0.106 0.000 0.861 184 D CB 0.048 40.798 40.800 -0.084 0.000 0.985 184 D HN 0.334 nan 8.370 nan 0.000 0.493 185 A N -0.046 122.724 122.820 -0.083 0.000 2.327 185 A HA 0.101 4.421 4.320 0.000 0.000 0.228 185 A C 1.001 178.607 177.584 0.035 0.000 1.275 185 A CA 0.404 52.459 52.037 0.031 0.000 0.875 185 A CB 0.042 19.157 19.000 0.192 0.000 0.925 185 A HN 0.083 nan 8.150 nan 0.000 0.493 186 E N -0.975 119.219 120.200 -0.010 0.000 2.702 186 E HA 0.014 4.364 4.350 0.000 0.000 0.225 186 E C -0.417 176.192 176.600 0.016 0.000 0.942 186 E CA -0.317 56.103 56.400 0.034 0.000 1.210 186 E CB -0.002 29.732 29.700 0.056 0.000 1.143 186 E HN 0.563 nan 8.360 nan 0.000 0.544 187 N N 1.529 120.223 118.700 -0.011 0.000 2.696 187 N HA -0.225 4.515 4.740 0.000 0.000 0.271 187 N C -1.143 174.360 175.510 -0.012 0.000 0.997 187 N CA 0.359 53.401 53.050 -0.013 0.000 0.801 187 N CB -0.725 37.763 38.487 0.002 0.000 0.913 187 N HN 0.192 nan 8.380 nan 0.000 0.557 188 I N -0.460 120.088 120.570 -0.037 0.000 2.913 188 I HA 0.420 4.590 4.170 0.000 0.000 0.302 188 I C -0.305 175.767 176.117 -0.074 0.000 1.246 188 I CA -0.729 60.550 61.300 -0.035 0.000 1.010 188 I CB 1.919 39.915 38.000 -0.006 0.000 1.259 188 I HN 0.066 nan 8.210 nan 0.000 0.434 189 S N 4.581 120.244 115.700 -0.061 0.000 2.552 189 S HA 0.150 4.620 4.470 0.000 0.000 0.289 189 S C 1.373 175.905 174.600 -0.113 0.000 1.304 189 S CA -0.017 58.139 58.200 -0.073 0.000 1.063 189 S CB 0.424 63.595 63.200 -0.049 0.000 0.848 189 S HN 0.625 nan 8.310 nan 0.000 0.499 190 R N 2.526 122.957 120.500 -0.115 0.000 2.113 190 R HA -0.185 4.155 4.340 0.000 0.000 0.244 190 R C 2.264 178.486 176.300 -0.130 0.000 1.142 190 R CA 1.949 57.966 56.100 -0.138 0.000 0.953 190 R CB -0.185 30.052 30.300 -0.106 0.000 0.860 190 R HN 0.613 nan 8.270 nan 0.000 0.438 191 K N 0.214 120.561 120.400 -0.089 0.000 2.209 191 K HA -0.141 4.179 4.320 0.000 0.000 0.204 191 K C 1.706 178.265 176.600 -0.069 0.000 1.048 191 K CA 1.043 57.289 56.287 -0.068 0.000 0.940 191 K CB 0.093 32.566 32.500 -0.044 0.000 0.729 191 K HN 0.081 nan 8.250 nan 0.000 0.451 192 I N 1.734 122.256 120.570 -0.080 0.000 2.163 192 I HA -0.272 3.898 4.170 0.000 0.000 0.240 192 I C 2.236 178.291 176.117 -0.104 0.000 1.081 192 I CA 0.979 62.247 61.300 -0.053 0.000 1.353 192 I CB -1.012 36.971 38.000 -0.028 0.000 1.054 192 I HN 0.162 nan 8.210 nan 0.000 0.407 193 I N 0.792 121.181 120.570 -0.301 0.000 2.113 193 I HA -0.335 3.835 4.170 0.000 0.000 0.242 193 I C 2.590 178.588 176.117 -0.198 0.000 1.064 193 I CA 1.671 62.653 61.300 -0.530 0.000 1.320 193 I CB -1.883 35.780 38.000 -0.562 0.000 1.028 193 I HN 0.235 nan 8.210 nan 0.000 0.406 194 T N 0.961 115.433 114.554 -0.137 0.000 2.580 194 T HA -0.226 4.124 4.350 0.000 0.000 0.265 194 T C 2.094 176.781 174.700 -0.023 0.000 1.063 194 T CA 1.817 63.876 62.100 -0.068 0.000 1.170 194 T CB -0.211 68.620 68.868 -0.062 0.000 0.863 194 T HN 0.301 nan 8.240 nan 0.000 0.418 195 R N -0.115 120.378 120.500 -0.011 0.000 2.094 195 R HA -0.124 4.216 4.340 0.000 0.000 0.239 195 R C 2.845 179.163 176.300 0.029 0.000 1.137 195 R CA 1.762 57.868 56.100 0.011 0.000 0.943 195 R CB -1.044 29.265 30.300 0.014 0.000 0.850 195 R HN 0.403 nan 8.270 nan 0.000 0.433 196 C N 0.648 119.986 119.300 0.063 0.000 2.418 196 C HA -0.132 4.328 4.460 0.000 0.000 0.280 196 C C 2.640 177.664 174.990 0.057 0.000 1.223 196 C CA 0.663 59.739 59.018 0.098 0.000 1.736 196 C CB -0.903 26.995 27.740 0.264 0.000 2.056 196 C HN 0.460 nan 8.230 nan 0.000 0.459 197 I N 1.210 121.830 120.570 0.083 0.000 2.143 197 I HA -0.305 3.865 4.170 0.000 0.000 0.245 197 I C 2.293 178.400 176.117 -0.018 0.000 1.068 197 I CA 1.747 63.062 61.300 0.026 0.000 1.326 197 I CB -0.786 37.223 38.000 0.014 0.000 1.028 197 I HN 0.482 nan 8.210 nan 0.000 0.412 198 N N 0.529 119.227 118.700 -0.002 0.000 2.036 198 N HA -0.165 4.575 4.740 0.000 0.000 0.195 198 N C 1.837 177.352 175.510 0.009 0.000 1.037 198 N CA 2.091 55.144 53.050 0.004 0.000 0.855 198 N CB -0.716 37.780 38.487 0.015 0.000 1.033 198 N HN 0.326 nan 8.380 nan 0.000 0.423 199 T N 1.177 115.741 114.554 0.016 0.000 2.699 199 T HA -0.129 4.221 4.350 0.000 0.000 0.268 199 T C 1.818 176.533 174.700 0.026 0.000 1.036 199 T CA 1.525 63.661 62.100 0.061 0.000 1.147 199 T CB -0.442 68.475 68.868 0.080 0.000 0.862 199 T HN 0.396 nan 8.240 nan 0.000 0.446 200 A N 1.176 123.867 122.820 -0.216 0.000 2.186 200 A HA -0.099 4.221 4.320 0.000 0.000 0.219 200 A C 2.030 179.450 177.584 -0.275 0.000 1.159 200 A CA 1.273 52.927 52.037 -0.639 0.000 0.680 200 A CB -0.423 18.273 19.000 -0.507 0.000 0.787 200 A HN 0.503 nan 8.150 nan 0.000 0.467 201 K N -0.562 119.800 120.400 -0.064 0.000 2.487 201 K HA 0.244 4.565 4.320 0.000 0.000 0.192 201 K C -0.181 176.468 176.600 0.081 0.000 1.027 201 K CA -0.137 56.156 56.287 0.010 0.000 1.054 201 K CB -0.074 32.435 32.500 0.014 0.000 0.824 201 K HN 0.446 nan 8.250 nan 0.000 0.510 202 L N 1.904 123.226 121.223 0.166 0.000 2.418 202 L HA 0.203 4.543 4.340 0.000 0.000 0.265 202 L C -2.183 174.796 176.870 0.181 0.000 1.143 202 L CA -2.334 52.599 54.840 0.155 0.000 0.809 202 L CB 0.085 42.242 42.059 0.162 0.000 1.124 202 L HN -0.214 nan 8.230 nan 0.000 0.456 203 P HA -0.025 nan 4.420 nan 0.000 0.265 203 P C 0.038 177.366 177.300 0.046 0.000 1.193 203 P CA -0.203 62.934 63.100 0.061 0.000 0.765 203 P CB 0.459 32.164 31.700 0.008 0.000 0.823 204 K N 2.161 122.603 120.400 0.069 0.000 2.360 204 K HA -0.138 4.182 4.320 0.000 0.000 0.201 204 K C 1.429 178.006 176.600 -0.038 0.000 1.046 204 K CA 1.855 58.136 56.287 -0.009 0.000 0.945 204 K CB -0.311 32.220 32.500 0.051 0.000 0.750 204 K HN 0.414 nan 8.250 nan 0.000 0.464 205 S N -0.236 115.464 115.700 0.000 0.000 2.515 205 S HA -0.029 4.442 4.470 0.000 0.000 0.231 205 S C 1.655 176.202 174.600 -0.088 0.000 0.987 205 S CA 0.702 58.921 58.200 0.033 0.000 0.936 205 S CB 0.150 63.380 63.200 0.051 0.000 0.766 205 S HN 0.182 nan 8.310 nan 0.000 0.528 206 V N 1.158 120.992 119.914 -0.133 0.000 2.949 206 V HA 0.044 4.164 4.120 0.000 0.000 0.245 206 V C 2.482 178.470 176.094 -0.177 0.000 1.086 206 V CA 0.982 63.156 62.300 -0.211 0.000 1.097 206 V CB 0.090 31.808 31.823 -0.175 0.000 0.762 206 V HN 0.483 nan 8.190 nan 0.000 0.470 207 V N 0.886 120.698 119.914 -0.170 0.000 2.427 207 V HA -0.187 3.933 4.120 0.000 0.000 0.248 207 V C 2.738 178.821 176.094 -0.019 0.000 1.051 207 V CA 1.751 63.961 62.300 -0.150 0.000 1.048 207 V CB -1.519 29.937 31.823 -0.612 0.000 0.666 207 V HN 0.474 nan 8.190 nan 0.000 0.456 208 A N 0.926 123.718 122.820 -0.047 0.000 1.859 208 A HA -0.214 4.106 4.320 0.000 0.000 0.217 208 A C 2.112 179.728 177.584 0.053 0.000 1.198 208 A CA 2.222 54.293 52.037 0.057 0.000 0.629 208 A CB -0.811 18.304 19.000 0.192 0.000 0.830 208 A HN 0.426 nan 8.150 nan 0.000 0.446 209 L N -1.334 119.807 121.223 -0.136 0.000 2.198 209 L HA -0.204 4.136 4.340 0.000 0.000 0.218 209 L C 0.693 177.451 176.870 -0.187 0.000 1.084 209 L CA 1.279 55.968 54.840 -0.252 0.000 0.779 209 L CB -1.288 40.418 42.059 -0.589 0.000 0.890 209 L HN 0.361 nan 8.230 nan 0.000 0.439 210 F N -0.693 119.256 119.950 -0.001 0.000 2.427 210 F HA 0.099 4.626 4.527 0.000 0.000 0.352 210 F C 1.892 177.722 175.800 0.050 0.000 1.100 210 F CA 0.108 58.120 58.000 0.020 0.000 1.191 210 F CB 0.710 39.693 39.000 -0.028 0.000 1.128 210 F HN -0.032 nan 8.300 nan 0.000 0.533 211 S N 1.440 117.300 115.700 0.267 0.000 2.368 211 S HA -0.293 4.177 4.470 0.000 0.000 0.226 211 S C 0.456 175.193 174.600 0.229 0.000 1.044 211 S CA 1.472 59.788 58.200 0.194 0.000 1.062 211 S CB -0.590 62.708 63.200 0.163 0.000 0.931 211 S HN 0.722 nan 8.310 nan 0.000 0.440 212 H N 2.703 121.836 119.070 0.105 0.000 2.538 212 H HA 0.447 5.003 4.556 0.000 0.000 0.353 212 H C -2.054 173.295 175.328 0.035 0.000 1.109 212 H CA -2.095 53.985 56.048 0.054 0.000 1.192 212 H CB 1.989 31.767 29.762 0.026 0.000 1.555 212 H HN -0.107 nan 8.280 nan 0.000 0.518 213 P HA -0.135 nan 4.420 nan 0.000 0.217 213 P C 1.197 178.248 177.300 -0.416 0.000 1.148 213 P CA 1.791 64.689 63.100 -0.336 0.000 0.828 213 P CB -0.046 31.482 31.700 -0.286 0.000 0.783 214 G N 0.322 108.703 108.800 -0.698 0.000 2.535 214 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 214 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 214 G C 1.495 176.277 174.900 -0.197 0.000 1.122 214 G CA 0.232 45.133 45.100 -0.330 0.000 0.769 214 G HN 0.244 nan 8.290 nan 0.000 0.549 215 E N -0.411 119.651 120.200 -0.229 0.000 2.106 215 E HA -0.046 4.304 4.350 0.000 0.000 0.192 215 E C 0.881 177.104 176.600 -0.628 0.000 0.984 215 E CA 0.038 56.272 56.400 -0.276 0.000 0.806 215 E CB -0.147 29.478 29.700 -0.125 0.000 0.750 215 E HN 0.389 nan 8.360 nan 0.000 0.458 216 L N 2.013 122.707 121.223 -0.882 0.000 2.385 216 L HA 0.083 4.423 4.340 0.000 0.000 0.281 216 L C 0.196 176.857 176.870 -0.349 0.000 1.106 216 L CA 0.028 54.350 54.840 -0.862 0.000 0.856 216 L CB 0.898 42.502 42.059 -0.758 0.000 1.186 216 L HN -0.222 nan 8.230 nan 0.000 0.453 217 S N 3.644 119.195 115.700 -0.249 0.000 2.579 217 S HA 0.364 4.834 4.470 0.000 0.000 0.275 217 S C 1.485 176.046 174.600 -0.065 0.000 1.345 217 S CA 0.087 58.215 58.200 -0.120 0.000 1.031 217 S CB 1.046 64.198 63.200 -0.081 0.000 0.892 217 S HN 0.913 nan 8.310 nan 0.000 0.529 218 A N 5.056 127.857 122.820 -0.033 0.000 1.930 218 A HA -0.038 4.282 4.320 0.000 0.000 0.217 218 A C 2.251 179.837 177.584 0.002 0.000 1.175 218 A CA 1.026 53.062 52.037 -0.003 0.000 0.627 218 A CB -0.392 18.615 19.000 0.011 0.000 0.815 218 A HN 0.925 nan 8.150 nan 0.000 0.443 219 R N 0.279 120.776 120.500 -0.005 0.000 2.062 219 R HA -0.095 4.245 4.340 0.000 0.000 0.231 219 R C 2.601 178.905 176.300 0.007 0.000 1.136 219 R CA 1.750 57.851 56.100 0.002 0.000 0.948 219 R CB -0.692 29.608 30.300 0.000 0.000 0.845 219 R HN 0.670 nan 8.270 nan 0.000 0.430 220 S N 0.368 116.066 115.700 -0.002 0.000 2.419 220 S HA -0.067 4.403 4.470 0.000 0.000 0.233 220 S C 2.163 176.778 174.600 0.025 0.000 1.016 220 S CA 1.001 59.209 58.200 0.012 0.000 0.974 220 S CB -0.553 62.650 63.200 0.006 0.000 0.786 220 S HN 0.458 nan 8.310 nan 0.000 0.492 221 G N 2.200 111.009 108.800 0.015 0.000 2.414 221 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 221 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 221 G C 1.247 176.175 174.900 0.047 0.000 1.188 221 G CA 0.919 46.044 45.100 0.042 0.000 0.783 221 G HN 0.570 nan 8.290 nan 0.000 0.537 222 D N 1.368 121.789 120.400 0.036 0.000 2.133 222 D HA -0.137 4.504 4.640 0.000 0.000 0.195 222 D C 2.673 178.998 176.300 0.043 0.000 0.997 222 D CA 1.468 55.489 54.000 0.034 0.000 0.840 222 D CB -0.260 40.554 40.800 0.023 0.000 0.947 222 D HN 0.234 nan 8.370 nan 0.000 0.452 223 A N 0.633 123.479 122.820 0.043 0.000 1.902 223 A HA -0.138 4.182 4.320 0.000 0.000 0.217 223 A C 2.286 179.921 177.584 0.084 0.000 1.181 223 A CA 1.267 53.337 52.037 0.054 0.000 0.623 223 A CB -0.750 18.278 19.000 0.047 0.000 0.818 223 A HN 0.376 nan 8.150 nan 0.000 0.443 224 L N -0.642 120.629 121.223 0.080 0.000 2.093 224 L HA -0.130 4.210 4.340 0.000 0.000 0.208 224 L C 2.406 179.348 176.870 0.119 0.000 1.085 224 L CA 2.242 57.138 54.840 0.093 0.000 0.755 224 L CB -0.561 41.505 42.059 0.012 0.000 0.904 224 L HN 0.490 nan 8.230 nan 0.000 0.435 225 Q N -0.083 119.767 119.800 0.083 0.000 2.167 225 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 225 Q C 2.108 178.178 176.000 0.117 0.000 0.970 225 Q CA 1.609 57.464 55.803 0.088 0.000 0.855 225 Q CB 0.091 28.866 28.738 0.062 0.000 0.911 225 Q HN 0.568 nan 8.270 nan 0.000 0.438 226 K N -0.188 120.274 120.400 0.103 0.000 2.007 226 K HA 0.007 4.327 4.320 0.000 0.000 0.206 226 K C 2.155 178.821 176.600 0.111 0.000 1.047 226 K CA 0.962 57.300 56.287 0.085 0.000 0.937 226 K CB -0.248 32.286 32.500 0.056 0.000 0.718 226 K HN 0.171 nan 8.250 nan 0.000 0.438 227 A N 0.804 123.714 122.820 0.151 0.000 1.958 227 A HA -0.181 4.139 4.320 0.000 0.000 0.221 227 A C 1.347 178.998 177.584 0.112 0.000 1.178 227 A CA 1.589 53.715 52.037 0.148 0.000 0.642 227 A CB -0.556 18.598 19.000 0.256 0.000 0.816 227 A HN 0.271 nan 8.150 nan 0.000 0.453 228 F N 0.522 120.475 119.950 0.006 0.000 2.730 228 F HA 0.192 4.719 4.527 0.000 0.000 0.295 228 F C 0.657 176.461 175.800 0.007 0.000 1.143 228 F CA -0.334 57.668 58.000 0.005 0.000 1.367 228 F CB -0.360 38.643 39.000 0.005 0.000 0.970 228 F HN -0.135 nan 8.300 nan 0.000 0.514 229 T N 1.297 115.921 114.554 0.117 0.000 2.870 229 T HA 0.035 4.385 4.350 0.000 0.000 0.300 229 T C 0.196 174.919 174.700 0.038 0.000 0.989 229 T CA -0.023 62.121 62.100 0.074 0.000 1.139 229 T CB 0.298 69.194 68.868 0.047 0.000 0.920 229 T HN 0.270 nan 8.240 nan 0.000 0.537 230 D N 2.244 122.670 120.400 0.043 0.000 2.746 230 D HA -0.144 4.496 4.640 0.000 0.000 0.236 230 D C 0.400 176.709 176.300 0.016 0.000 1.129 230 D CA 0.879 54.894 54.000 0.024 0.000 0.691 230 D CB -0.694 40.110 40.800 0.007 0.000 1.077 230 D HN 0.695 nan 8.370 nan 0.000 0.432 231 K N -0.739 119.690 120.400 0.048 0.000 2.652 231 K HA -0.004 4.316 4.320 0.000 0.000 0.169 231 K C 1.256 177.948 176.600 0.155 0.000 1.238 231 K CA -0.346 55.967 56.287 0.043 0.000 1.147 231 K CB 0.852 33.306 32.500 -0.077 0.000 0.985 231 K HN -0.117 nan 8.250 nan 0.000 0.508 232 E N 1.510 121.792 120.200 0.138 0.000 2.108 232 E HA -0.270 4.080 4.350 0.000 0.000 0.203 232 E C 1.191 177.864 176.600 0.122 0.000 1.022 232 E CA 1.508 57.989 56.400 0.136 0.000 0.823 232 E CB 0.035 29.784 29.700 0.083 0.000 0.744 232 E HN 0.301 nan 8.360 nan 0.000 0.456 233 E N 0.967 121.221 120.200 0.090 0.000 2.085 233 E HA -0.115 4.235 4.350 0.000 0.000 0.194 233 E C 2.527 179.182 176.600 0.092 0.000 0.994 233 E CA 0.559 57.002 56.400 0.071 0.000 0.801 233 E CB -0.458 29.272 29.700 0.049 0.000 0.743 233 E HN 0.341 nan 8.360 nan 0.000 0.453 234 L N 0.637 121.935 121.223 0.124 0.000 2.012 234 L HA -0.184 4.156 4.340 0.000 0.000 0.210 234 L C 2.721 179.730 176.870 0.232 0.000 1.073 234 L CA 0.968 55.900 54.840 0.153 0.000 0.748 234 L CB -0.580 41.554 42.059 0.125 0.000 0.891 234 L HN 0.165 nan 8.230 nan 0.000 0.431 235 L N 0.178 121.603 121.223 0.338 0.000 1.989 235 L HA -0.288 4.052 4.340 0.000 0.000 0.211 235 L C 2.744 179.587 176.870 -0.046 0.000 1.071 235 L CA 1.851 56.717 54.840 0.044 0.000 0.749 235 L CB -0.236 41.736 42.059 -0.144 0.000 0.890 235 L HN 0.283 nan 8.230 nan 0.000 0.431 236 K N -0.850 119.552 120.400 0.004 0.000 2.032 236 K HA -0.228 4.092 4.320 0.000 0.000 0.209 236 K C 2.148 178.749 176.600 0.001 0.000 1.048 236 K CA 1.596 57.880 56.287 -0.006 0.000 0.927 236 K CB -0.083 32.430 32.500 0.021 0.000 0.712 236 K HN 0.393 nan 8.250 nan 0.000 0.441 237 Q N 0.471 120.286 119.800 0.026 0.000 1.990 237 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 237 Q C 2.145 178.152 176.000 0.012 0.000 0.980 237 Q CA 1.205 57.023 55.803 0.026 0.000 0.832 237 Q CB -0.344 28.416 28.738 0.037 0.000 0.897 237 Q HN 0.280 nan 8.270 nan 0.000 0.427 238 Q N -0.053 119.761 119.800 0.022 0.000 2.376 238 Q HA -0.090 4.250 4.340 0.000 0.000 0.211 238 Q C 1.584 177.542 176.000 -0.070 0.000 0.986 238 Q CA 1.197 57.000 55.803 0.001 0.000 0.886 238 Q CB -0.054 28.718 28.738 0.056 0.000 0.927 238 Q HN 0.362 nan 8.270 nan 0.000 0.457 239 A N -0.395 122.366 122.820 -0.098 0.000 1.871 239 A HA -0.068 4.252 4.320 0.000 0.000 0.211 239 A C 2.237 179.743 177.584 -0.130 0.000 1.207 239 A CA 1.258 53.185 52.037 -0.184 0.000 0.620 239 A CB -0.440 18.438 19.000 -0.204 0.000 0.860 239 A HN 0.458 nan 8.150 nan 0.000 0.450 240 S N 0.676 116.365 115.700 -0.019 0.000 2.402 240 S HA -0.137 4.333 4.470 0.000 0.000 0.229 240 S C 1.272 175.917 174.600 0.073 0.000 1.021 240 S CA 1.283 59.531 58.200 0.081 0.000 0.974 240 S CB -0.862 62.382 63.200 0.072 0.000 0.800 240 S HN 0.671 nan 8.310 nan 0.000 0.484 241 N N 0.771 119.489 118.700 0.031 0.000 2.521 241 N HA 0.241 4.981 4.740 0.000 0.000 0.188 241 N C 1.191 176.722 175.510 0.035 0.000 1.146 241 N CA 0.296 53.365 53.050 0.033 0.000 0.893 241 N CB 0.042 38.542 38.487 0.021 0.000 0.975 241 N HN 0.380 nan 8.380 nan 0.000 0.451 242 L N -1.150 120.088 121.223 0.024 0.000 2.840 242 L HA 0.189 4.529 4.340 0.000 0.000 0.249 242 L C 1.541 178.485 176.870 0.123 0.000 1.119 242 L CA 0.095 54.953 54.840 0.029 0.000 0.930 242 L CB 0.191 42.182 42.059 -0.113 0.000 1.295 242 L HN 0.118 nan 8.230 nan 0.000 0.534 243 H N 0.663 119.753 119.070 0.034 0.000 2.436 243 H HA -0.001 4.555 4.556 0.000 0.000 0.294 243 H C 1.629 176.978 175.328 0.036 0.000 1.048 243 H CA 1.350 57.420 56.048 0.036 0.000 1.353 243 H CB 0.431 30.194 29.762 0.002 0.000 1.414 243 H HN 0.425 nan 8.280 nan 0.000 0.536 244 E N 0.330 120.625 120.200 0.160 0.000 2.110 244 E HA -0.184 4.166 4.350 0.000 0.000 0.193 244 E C 2.068 178.710 176.600 0.070 0.000 0.988 244 E CA 0.913 57.362 56.400 0.081 0.000 0.804 244 E CB 0.059 29.794 29.700 0.060 0.000 0.745 244 E HN 0.571 nan 8.360 nan 0.000 0.458 245 Q N 0.442 120.303 119.800 0.102 0.000 2.172 245 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 245 Q C 2.047 178.066 176.000 0.031 0.000 0.964 245 Q CA 1.032 56.883 55.803 0.080 0.000 0.855 245 Q CB -0.019 28.806 28.738 0.145 0.000 0.918 245 Q HN -0.048 nan 8.270 nan 0.000 0.444 246 K N 1.789 122.244 120.400 0.091 0.000 2.057 246 K HA -0.203 4.117 4.320 0.000 0.000 0.207 246 K C 1.876 178.467 176.600 -0.015 0.000 1.049 246 K CA 1.594 57.891 56.287 0.016 0.000 0.931 246 K CB -0.089 32.521 32.500 0.184 0.000 0.714 246 K HN -0.111 nan 8.250 nan 0.000 0.440 247 K N 0.738 121.144 120.400 0.009 0.000 2.097 247 K HA 0.064 4.384 4.320 0.000 0.000 0.206 247 K C 1.467 178.051 176.600 -0.027 0.000 1.049 247 K CA 1.575 57.850 56.287 -0.020 0.000 0.933 247 K CB -0.824 31.662 32.500 -0.024 0.000 0.717 247 K HN 0.180 nan 8.250 nan 0.000 0.442 248 A N -0.447 122.361 122.820 -0.021 0.000 2.263 248 A HA 0.276 4.596 4.320 0.000 0.000 0.205 248 A C 1.497 179.053 177.584 -0.046 0.000 1.226 248 A CA 1.030 53.051 52.037 -0.026 0.000 0.810 248 A CB -1.154 17.838 19.000 -0.013 0.000 0.784 248 A HN 0.641 nan 8.150 nan 0.000 0.486 249 G N -1.778 106.984 108.800 -0.063 0.000 2.299 249 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 249 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 249 G C 0.384 175.199 174.900 -0.142 0.000 1.027 249 G CA -0.015 45.035 45.100 -0.083 0.000 0.619 249 G HN 0.957 nan 8.290 nan 0.000 0.513 250 V N 2.911 122.724 119.914 -0.168 0.000 2.583 250 V HA 0.230 4.350 4.120 0.000 0.000 0.302 250 V C 0.826 176.570 176.094 -0.584 0.000 1.033 250 V CA 0.558 62.683 62.300 -0.293 0.000 1.194 250 V CB 0.615 32.300 31.823 -0.230 0.000 0.879 250 V HN 0.348 nan 8.190 nan 0.000 0.482 251 I N 6.266 126.488 120.570 -0.582 0.000 2.569 251 I HA 0.671 4.841 4.170 0.000 0.000 0.296 251 I C -0.335 175.427 176.117 -0.591 0.000 1.028 251 I CA -0.463 60.441 61.300 -0.659 0.000 1.082 251 I CB 1.864 39.705 38.000 -0.265 0.000 1.264 251 I HN 0.671 nan 8.210 nan 0.000 0.429 252 F N 3.388 123.333 119.950 -0.008 0.000 2.628 252 F HA 0.528 5.055 4.527 0.000 0.000 0.309 252 F C 0.111 175.915 175.800 0.007 0.000 1.108 252 F CA -1.086 56.911 58.000 -0.006 0.000 0.971 252 F CB 1.250 40.236 39.000 -0.024 0.000 1.279 252 F HN 0.423 nan 8.300 nan 0.000 0.441 253 E N 2.257 122.614 120.200 0.261 0.000 2.351 253 E HA 0.454 4.804 4.350 0.000 0.000 0.255 253 E C 0.830 177.565 176.600 0.224 0.000 1.188 253 E CA 0.004 56.528 56.400 0.206 0.000 0.940 253 E CB 1.336 31.121 29.700 0.142 0.000 1.094 253 E HN 0.823 nan 8.360 nan 0.000 0.474 254 A N 1.396 124.390 122.820 0.289 0.000 1.896 254 A HA -0.338 3.983 4.320 0.000 0.000 0.220 254 A C 1.825 179.590 177.584 0.301 0.000 1.206 254 A CA 2.581 54.894 52.037 0.460 0.000 0.647 254 A CB -1.091 18.080 19.000 0.285 0.000 0.828 254 A HN 0.863 nan 8.150 nan 0.000 0.455 255 D N -0.494 120.005 120.400 0.166 0.000 2.160 255 D HA -0.217 4.423 4.640 0.000 0.000 0.189 255 D C 1.899 178.244 176.300 0.076 0.000 1.003 255 D CA 2.107 56.170 54.000 0.105 0.000 0.846 255 D CB -0.374 40.471 40.800 0.075 0.000 0.949 255 D HN 0.694 nan 8.370 nan 0.000 0.446 256 E N -0.508 119.726 120.200 0.056 0.000 2.107 256 E HA -0.084 4.266 4.350 0.000 0.000 0.191 256 E C 2.421 178.934 176.600 -0.144 0.000 0.982 256 E CA 0.553 56.944 56.400 -0.016 0.000 0.809 256 E CB 0.114 29.828 29.700 0.023 0.000 0.756 256 E HN 0.155 nan 8.360 nan 0.000 0.459 257 V N 1.536 121.329 119.914 -0.200 0.000 2.317 257 V HA -0.289 3.831 4.120 0.000 0.000 0.251 257 V C 2.291 178.203 176.094 -0.303 0.000 1.065 257 V CA 1.696 63.730 62.300 -0.442 0.000 1.049 257 V CB -0.357 31.082 31.823 -0.640 0.000 0.651 257 V HN 0.239 nan 8.190 nan 0.000 0.450 258 I N -0.857 119.669 120.570 -0.073 0.000 2.439 258 I HA -0.174 3.996 4.170 0.000 0.000 0.251 258 I C 2.425 178.523 176.117 -0.031 0.000 1.139 258 I CA 1.769 63.070 61.300 0.002 0.000 1.438 258 I CB -0.180 37.889 38.000 0.114 0.000 1.085 258 I HN 0.245 nan 8.210 nan 0.000 0.427 259 T N 0.285 114.812 114.554 -0.044 0.000 2.809 259 T HA -0.012 4.338 4.350 0.000 0.000 0.260 259 T C 1.785 176.450 174.700 -0.059 0.000 1.039 259 T CA 1.093 63.175 62.100 -0.030 0.000 1.141 259 T CB -0.116 68.740 68.868 -0.019 0.000 0.869 259 T HN 0.238 nan 8.240 nan 0.000 0.437 260 L N 0.962 122.102 121.223 -0.139 0.000 2.450 260 L HA 0.013 4.353 4.340 0.000 0.000 0.224 260 L C 2.189 178.984 176.870 -0.126 0.000 1.149 260 L CA 0.595 55.339 54.840 -0.160 0.000 0.816 260 L CB -0.591 41.280 42.059 -0.314 0.000 0.932 260 L HN 0.287 nan 8.230 nan 0.000 0.449 261 L N -0.394 120.757 121.223 -0.119 0.000 2.130 261 L HA -0.044 4.296 4.340 0.000 0.000 0.200 261 L C 2.583 179.552 176.870 0.164 0.000 1.075 261 L CA 1.724 56.520 54.840 -0.072 0.000 0.768 261 L CB -1.144 40.780 42.059 -0.224 0.000 0.933 261 L HN 0.357 nan 8.230 nan 0.000 0.451 262 T N -2.380 112.284 114.554 0.183 0.000 3.163 262 T HA -0.072 4.278 4.350 0.000 0.000 0.260 262 T C 1.938 176.711 174.700 0.122 0.000 1.156 262 T CA 0.833 63.105 62.100 0.288 0.000 1.072 262 T CB -0.362 68.628 68.868 0.202 0.000 0.937 262 T HN 0.389 nan 8.240 nan 0.000 0.528 263 S N 1.476 117.220 115.700 0.074 0.000 2.368 263 S HA -0.093 4.377 4.470 0.000 0.000 0.225 263 S C 1.975 176.587 174.600 0.021 0.000 1.030 263 S CA 0.878 59.095 58.200 0.028 0.000 0.999 263 S CB -1.117 62.086 63.200 0.005 0.000 0.844 263 S HN 0.344 nan 8.310 nan 0.000 0.459 264 V N 1.056 120.995 119.914 0.041 0.000 3.186 264 V HA 0.067 4.187 4.120 0.000 0.000 0.270 264 V C 1.574 177.648 176.094 -0.033 0.000 1.149 264 V CA 1.108 63.418 62.300 0.018 0.000 1.160 264 V CB -0.606 31.248 31.823 0.051 0.000 0.758 264 V HN 0.513 nan 8.190 nan 0.000 0.516 265 L N -0.464 120.722 121.223 -0.062 0.000 2.616 265 L HA 0.326 4.666 4.340 0.000 0.000 0.229 265 L C 0.888 177.711 176.870 -0.078 0.000 1.110 265 L CA 0.726 55.486 54.840 -0.133 0.000 0.884 265 L CB -0.273 41.635 42.059 -0.251 0.000 1.115 265 L HN 0.360 nan 8.230 nan 0.000 0.481 266 K N -1.168 119.208 120.400 -0.041 0.000 2.208 266 K HA 0.376 4.696 4.320 0.000 0.000 0.247 266 K C 1.066 177.654 176.600 -0.020 0.000 0.953 266 K CA -0.431 55.840 56.287 -0.027 0.000 0.837 266 K CB 1.764 34.257 32.500 -0.013 0.000 1.131 266 K HN -0.205 nan 8.250 nan 0.000 0.431 267 T N 0.569 115.112 114.554 -0.017 0.000 2.371 267 T HA -0.157 4.193 4.350 0.000 0.000 0.235 267 T C 0.934 175.629 174.700 -0.008 0.000 1.379 267 T CA 1.041 63.134 62.100 -0.013 0.000 1.284 267 T CB -0.224 68.637 68.868 -0.011 0.000 0.867 267 T HN 0.579 nan 8.240 nan 0.000 0.390 268 S N 0.000 115.697 115.700 -0.005 0.000 2.498 268 S HA 0.000 4.470 4.470 0.000 0.000 0.327 268 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 268 S CB 0.000 63.200 63.200 0.000 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517