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 3co6_1_C DATA FIRST_RESID 154 DATA SEQUENCE SSRRNAWGNL SYADLITKAI ESSAEKRLTL SQIYEWMVKS VPYFKDKGDS DATA SEQUENCE NSSAGWKNSI RHNLSLHSKF IRVQNEGTGK SSWWMLNPEG G 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 154 S HA 0.000 nan 4.470 nan 0.000 0.327 154 S C 0.000 174.561 174.600 -0.065 0.000 1.055 154 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 154 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 155 S N 1.887 117.547 115.700 -0.067 0.000 2.577 155 S HA 0.393 4.863 4.470 -0.000 0.000 0.219 155 S C 0.451 175.004 174.600 -0.078 0.000 0.962 155 S CA -0.383 57.780 58.200 -0.061 0.000 0.921 155 S CB -0.370 62.800 63.200 -0.049 0.000 0.789 155 S HN 0.846 nan 8.310 nan 0.000 0.497 156 R N -0.061 120.373 120.500 -0.110 0.000 2.533 156 R HA 0.537 4.877 4.340 -0.000 0.000 0.288 156 R C 0.263 176.442 176.300 -0.203 0.000 1.039 156 R CA -0.990 55.018 56.100 -0.153 0.000 0.909 156 R CB 1.025 31.217 30.300 -0.180 0.000 1.195 156 R HN -0.138 nan 8.270 nan 0.000 0.438 157 R N 1.146 121.524 120.500 -0.203 0.000 2.113 157 R HA -0.082 4.257 4.340 -0.000 0.000 0.244 157 R C 0.097 176.182 176.300 -0.358 0.000 1.142 157 R CA 1.708 57.676 56.100 -0.221 0.000 0.953 157 R CB -0.150 30.048 30.300 -0.170 0.000 0.860 157 R HN 0.676 nan 8.270 nan 0.000 0.438 158 N N -2.088 116.252 118.700 -0.600 0.000 2.509 158 N HA 0.233 4.973 4.740 -0.000 0.000 0.280 158 N C 0.225 175.142 175.510 -0.988 0.000 1.306 158 N CA 0.061 52.525 53.050 -0.977 0.000 0.782 158 N CB 1.306 38.667 38.487 -1.876 0.000 1.493 158 N HN -0.085 nan 8.380 nan 0.000 0.498 159 A N 0.461 122.665 122.820 -1.026 0.000 1.917 159 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 159 A C 1.626 178.763 177.584 -0.745 0.000 1.182 159 A CA 1.970 53.512 52.037 -0.825 0.000 0.633 159 A CB -1.045 17.339 19.000 -1.027 0.000 0.819 159 A HN 0.875 nan 8.150 nan 0.000 0.448 160 W N -1.697 119.213 121.300 -0.649 0.000 2.800 160 W HA 0.425 5.083 4.660 -0.002 0.000 0.249 160 W C 0.740 177.172 176.519 -0.145 0.000 1.294 160 W CA 0.271 57.418 57.345 -0.330 0.000 1.402 160 W CB -0.639 28.725 29.460 -0.161 0.000 1.126 160 W HN 0.664 nan 8.180 nan 0.000 0.652 161 G N 0.250 108.777 108.800 -0.454 0.000 2.291 161 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.249 161 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.249 161 G C 0.018 174.760 174.900 -0.263 0.000 1.340 161 G CA -0.089 44.892 45.100 -0.199 0.000 1.017 161 G HN -0.027 nan 8.290 nan 0.000 0.470 162 N N 0.107 118.761 118.700 -0.077 0.000 2.299 162 N HA 0.185 4.925 4.740 -0.000 0.000 0.187 162 N C 0.824 176.358 175.510 0.040 0.000 1.099 162 N CA 0.173 53.188 53.050 -0.059 0.000 0.867 162 N CB 0.213 38.681 38.487 -0.031 0.000 0.974 162 N HN 0.406 nan 8.380 nan 0.000 0.477 163 L N 1.569 122.887 121.223 0.159 0.000 2.397 163 L HA 0.184 4.523 4.340 -0.000 0.000 0.271 163 L C 1.155 178.227 176.870 0.337 0.000 1.148 163 L CA -0.325 54.645 54.840 0.217 0.000 0.825 163 L CB 0.753 42.946 42.059 0.224 0.000 1.117 163 L HN 0.054 nan 8.230 nan 0.000 0.456 164 S N 1.329 117.158 115.700 0.215 0.000 2.634 164 S HA 0.113 4.583 4.470 -0.000 0.000 0.261 164 S C 1.000 175.705 174.600 0.175 0.000 1.271 164 S CA -0.360 57.977 58.200 0.229 0.000 0.985 164 S CB 0.438 63.737 63.200 0.164 0.000 0.968 164 S HN 0.491 nan 8.310 nan 0.000 0.568 165 Y N 0.454 120.876 120.300 0.203 0.000 2.224 165 Y HA -0.098 4.451 4.550 -0.002 0.000 0.289 165 Y C 2.853 178.786 175.900 0.055 0.000 1.146 165 Y CA 1.503 59.632 58.100 0.049 0.000 1.182 165 Y CB -0.706 37.805 38.460 0.084 0.000 0.983 165 Y HN 0.835 nan 8.280 nan 0.000 0.524 166 A N 0.035 123.020 122.820 0.275 0.000 1.933 166 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 166 A C 1.817 179.543 177.584 0.237 0.000 1.175 166 A CA 1.971 54.185 52.037 0.294 0.000 0.628 166 A CB -0.584 18.462 19.000 0.077 0.000 0.814 166 A HN 0.360 nan 8.150 nan 0.000 0.444 167 D N 0.215 120.697 120.400 0.135 0.000 2.097 167 D HA -0.114 4.525 4.640 -0.000 0.000 0.195 167 D C 1.981 178.320 176.300 0.064 0.000 0.989 167 D CA 1.056 55.113 54.000 0.095 0.000 0.827 167 D CB -0.390 40.467 40.800 0.094 0.000 0.966 167 D HN 0.451 nan 8.370 nan 0.000 0.456 168 L N 0.450 121.708 121.223 0.059 0.000 2.046 168 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 168 L C 2.554 179.323 176.870 -0.168 0.000 1.077 168 L CA 0.724 55.579 54.840 0.025 0.000 0.747 168 L CB -0.336 41.733 42.059 0.018 0.000 0.896 168 L HN 0.009 nan 8.230 nan 0.000 0.432 169 I N -0.616 119.878 120.570 -0.127 0.000 2.226 169 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 169 I C 2.531 178.494 176.117 -0.257 0.000 1.100 169 I CA 1.484 62.609 61.300 -0.292 0.000 1.374 169 I CB -0.497 37.211 38.000 -0.486 0.000 1.057 169 I HN 0.236 nan 8.210 nan 0.000 0.413 170 T N 0.787 115.335 114.554 -0.010 0.000 2.684 170 T HA -0.192 4.157 4.350 -0.000 0.000 0.267 170 T C 1.946 176.566 174.700 -0.134 0.000 1.036 170 T CA 1.256 63.392 62.100 0.059 0.000 1.148 170 T CB -0.147 68.792 68.868 0.118 0.000 0.863 170 T HN 0.266 nan 8.240 nan 0.000 0.436 171 K N 1.083 121.353 120.400 -0.216 0.000 2.032 171 K HA -0.041 4.279 4.320 -0.000 0.000 0.209 171 K C 2.707 178.903 176.600 -0.673 0.000 1.048 171 K CA 1.334 57.442 56.287 -0.299 0.000 0.927 171 K CB -0.507 31.896 32.500 -0.162 0.000 0.712 171 K HN 0.332 nan 8.250 nan 0.000 0.441 172 A N 1.694 123.733 122.820 -1.302 0.000 1.883 172 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 172 A C 2.217 179.371 177.584 -0.716 0.000 1.186 172 A CA 1.503 52.505 52.037 -1.724 0.000 0.624 172 A CB -0.651 17.530 19.000 -1.365 0.000 0.822 172 A HN 0.201 nan 8.150 nan 0.000 0.444 173 I N -0.572 119.745 120.570 -0.421 0.000 2.142 173 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 173 I C 2.431 178.463 176.117 -0.142 0.000 1.078 173 I CA 1.660 62.845 61.300 -0.192 0.000 1.343 173 I CB -0.481 37.472 38.000 -0.078 0.000 1.046 173 I HN 0.415 nan 8.210 nan 0.000 0.405 174 E N 0.418 120.537 120.200 -0.135 0.000 2.267 174 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 174 E C 2.162 178.724 176.600 -0.063 0.000 0.998 174 E CA 1.450 57.805 56.400 -0.075 0.000 0.830 174 E CB -0.124 29.545 29.700 -0.052 0.000 0.751 174 E HN 0.527 nan 8.360 nan 0.000 0.491 175 S N 0.678 116.316 115.700 -0.104 0.000 2.453 175 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 175 S C 1.163 175.769 174.600 0.011 0.000 1.005 175 S CA 0.290 58.484 58.200 -0.010 0.000 0.949 175 S CB -0.181 63.054 63.200 0.058 0.000 0.774 175 S HN 0.148 nan 8.310 nan 0.000 0.510 176 S N 0.667 116.351 115.700 -0.027 0.000 2.565 176 S HA 0.737 5.207 4.470 -0.000 0.000 0.274 176 S C 1.265 175.853 174.600 -0.020 0.000 1.309 176 S CA -0.352 57.844 58.200 -0.007 0.000 1.043 176 S CB 1.321 64.509 63.200 -0.020 0.000 0.939 176 S HN 0.511 nan 8.310 nan 0.000 0.504 177 A N 2.002 124.814 122.820 -0.015 0.000 1.908 177 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 177 A C 1.912 179.463 177.584 -0.055 0.000 1.181 177 A CA 1.518 53.540 52.037 -0.025 0.000 0.627 177 A CB -0.866 18.123 19.000 -0.019 0.000 0.818 177 A HN 0.939 nan 8.150 nan 0.000 0.445 178 E N -0.603 119.545 120.200 -0.087 0.000 2.502 178 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 178 E C -0.372 176.142 176.600 -0.143 0.000 1.062 178 E CA -0.075 56.242 56.400 -0.140 0.000 0.867 178 E CB 0.165 29.730 29.700 -0.225 0.000 0.888 178 E HN 0.264 nan 8.360 nan 0.000 0.510 179 K N 0.335 120.677 120.400 -0.096 0.000 3.071 179 K HA -0.221 4.099 4.320 -0.000 0.000 0.265 179 K C -0.501 176.056 176.600 -0.071 0.000 1.060 179 K CA 1.014 57.259 56.287 -0.071 0.000 0.767 179 K CB -2.231 30.236 32.500 -0.055 0.000 1.241 179 K HN 0.471 nan 8.250 nan 0.000 0.486 180 R N -1.389 119.057 120.500 -0.090 0.000 2.629 180 R HA 0.742 5.082 4.340 -0.000 0.000 0.266 180 R C -1.087 175.278 176.300 0.109 0.000 1.051 180 R CA -1.172 54.912 56.100 -0.026 0.000 0.895 180 R CB 1.521 31.686 30.300 -0.224 0.000 1.246 180 R HN 0.006 nan 8.270 nan 0.000 0.459 181 L N 1.394 122.811 121.223 0.324 0.000 2.466 181 L HA 0.514 4.853 4.340 -0.000 0.000 0.258 181 L C 0.041 177.159 176.870 0.414 0.000 0.973 181 L CA -1.076 53.994 54.840 0.384 0.000 0.826 181 L CB 2.952 45.100 42.059 0.148 0.000 1.372 181 L HN 0.991 nan 8.230 nan 0.000 0.409 182 T N -1.582 113.117 114.554 0.241 0.000 2.816 182 T HA 0.218 4.568 4.350 -0.000 0.000 0.282 182 T C 0.887 175.621 174.700 0.056 0.000 0.993 182 T CA -0.599 61.527 62.100 0.044 0.000 0.994 182 T CB 1.217 69.978 68.868 -0.178 0.000 1.025 182 T HN 0.483 nan 8.240 nan 0.000 0.529 183 L N 1.331 122.563 121.223 0.015 0.000 2.012 183 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 183 L C 2.741 179.276 176.870 -0.559 0.000 1.073 183 L CA 2.652 57.314 54.840 -0.296 0.000 0.748 183 L CB -1.281 40.617 42.059 -0.269 0.000 0.891 183 L HN 0.947 nan 8.230 nan 0.000 0.431 184 S N -1.680 113.837 115.700 -0.306 0.000 2.423 184 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 184 S C 1.847 176.454 174.600 0.011 0.000 1.014 184 S CA 1.125 59.251 58.200 -0.124 0.000 0.965 184 S CB -0.644 62.576 63.200 0.034 0.000 0.785 184 S HN 0.690 nan 8.310 nan 0.000 0.495 185 Q N 0.545 120.349 119.800 0.008 0.000 2.172 185 Q HA 0.154 4.494 4.340 -0.000 0.000 0.200 185 Q C 2.114 178.187 176.000 0.121 0.000 0.964 185 Q CA 1.225 57.086 55.803 0.097 0.000 0.855 185 Q CB -0.356 28.455 28.738 0.122 0.000 0.918 185 Q HN 0.616 nan 8.270 nan 0.000 0.444 186 I N -0.302 120.272 120.570 0.007 0.000 2.252 186 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 186 I C 1.704 177.953 176.117 0.219 0.000 1.102 186 I CA 0.961 62.273 61.300 0.020 0.000 1.385 186 I CB -0.233 37.662 38.000 -0.176 0.000 1.064 186 I HN 0.181 nan 8.210 nan 0.000 0.414 187 Y N 1.390 121.791 120.300 0.168 0.000 2.097 187 Y HA -0.259 4.292 4.550 0.003 0.000 0.282 187 Y C 2.564 178.625 175.900 0.268 0.000 1.152 187 Y CA 1.035 59.307 58.100 0.286 0.000 1.136 187 Y CB -1.116 37.453 38.460 0.183 0.000 0.975 187 Y HN 0.219 nan 8.280 nan 0.000 0.498 188 E N -1.313 119.110 120.200 0.371 0.000 2.049 188 E HA -0.305 4.044 4.350 -0.000 0.000 0.198 188 E C 2.048 178.780 176.600 0.219 0.000 1.007 188 E CA 1.615 58.166 56.400 0.252 0.000 0.809 188 E CB -0.657 29.163 29.700 0.200 0.000 0.749 188 E HN 0.609 nan 8.360 nan 0.000 0.450 189 W N 0.737 122.077 121.300 0.066 0.000 2.342 189 W HA -0.211 4.450 4.660 0.002 0.000 0.297 189 W C 1.974 178.480 176.519 -0.022 0.000 1.213 189 W CA 1.271 58.629 57.345 0.022 0.000 1.251 189 W CB 0.051 29.516 29.460 0.008 0.000 1.136 189 W HN 0.022 nan 8.180 nan 0.000 0.526 190 M N -0.412 119.304 119.600 0.192 0.000 2.067 190 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 190 M C 1.902 178.029 176.300 -0.288 0.000 1.069 190 M CA 1.442 56.643 55.300 -0.166 0.000 1.117 190 M CB -1.628 30.737 32.600 -0.392 0.000 1.334 190 M HN -0.090 nan 8.290 nan 0.000 0.407 191 V N 0.837 120.678 119.914 -0.122 0.000 2.626 191 V HA -0.210 3.909 4.120 -0.000 0.000 0.252 191 V C 2.835 178.876 176.094 -0.089 0.000 1.067 191 V CA 2.213 64.484 62.300 -0.048 0.000 1.081 191 V CB -1.257 30.621 31.823 0.092 0.000 0.686 191 V HN 0.616 nan 8.190 nan 0.000 0.468 192 K N -1.076 119.233 120.400 -0.153 0.000 2.323 192 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 192 K C 1.951 178.364 176.600 -0.312 0.000 1.043 192 K CA 1.247 57.427 56.287 -0.177 0.000 0.997 192 K CB -0.109 32.316 32.500 -0.125 0.000 0.807 192 K HN 0.534 nan 8.250 nan 0.000 0.497 193 S N -0.346 115.014 115.700 -0.568 0.000 2.524 193 S HA 0.205 4.674 4.470 -0.000 0.000 0.222 193 S C 0.338 174.640 174.600 -0.497 0.000 1.040 193 S CA 0.056 57.819 58.200 -0.727 0.000 0.915 193 S CB 0.848 63.060 63.200 -1.647 0.000 0.831 193 S HN 0.195 nan 8.310 nan 0.000 0.492 194 V N 4.123 123.818 119.914 -0.364 0.000 2.328 194 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 194 V C -1.801 174.316 176.094 0.038 0.000 1.021 194 V CA -1.756 60.503 62.300 -0.068 0.000 0.838 194 V CB 1.059 32.962 31.823 0.134 0.000 0.999 194 V HN 0.070 nan 8.190 nan 0.000 0.447 195 P HA -0.280 nan 4.420 nan 0.000 0.219 195 P C 1.530 178.831 177.300 0.003 0.000 1.161 195 P CA 1.683 64.791 63.100 0.013 0.000 0.909 195 P CB 0.026 31.745 31.700 0.032 0.000 0.793 196 Y N -1.019 119.221 120.300 -0.100 0.000 2.241 196 Y HA -0.205 4.349 4.550 0.007 0.000 0.286 196 Y C 1.688 177.302 175.900 -0.476 0.000 1.166 196 Y CA 1.589 59.520 58.100 -0.281 0.000 1.203 196 Y CB -0.837 37.418 38.460 -0.342 0.000 0.977 196 Y HN -0.106 nan 8.280 nan 0.000 0.529 197 F N -0.846 118.971 119.950 -0.220 0.000 2.727 197 F HA 0.201 4.726 4.527 -0.003 0.000 0.302 197 F C 2.181 177.830 175.800 -0.252 0.000 1.097 197 F CA 0.564 58.331 58.000 -0.388 0.000 1.330 197 F CB -0.793 37.831 39.000 -0.627 0.000 1.084 197 F HN -0.093 nan 8.300 nan 0.000 0.578 198 K N 0.735 121.098 120.400 -0.062 0.000 2.127 198 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 198 K C 1.481 178.062 176.600 -0.032 0.000 1.047 198 K CA 2.273 58.533 56.287 -0.045 0.000 0.927 198 K CB -1.318 31.148 32.500 -0.057 0.000 0.716 198 K HN 0.550 nan 8.250 nan 0.000 0.450 199 D N -0.881 119.474 120.400 -0.075 0.000 2.338 199 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 199 D C 0.649 176.948 176.300 -0.002 0.000 0.997 199 D CA 0.399 54.370 54.000 -0.048 0.000 0.880 199 D CB -0.033 40.717 40.800 -0.085 0.000 0.980 199 D HN 0.330 nan 8.370 nan 0.000 0.509 200 K N 1.036 121.435 120.400 -0.001 0.000 3.025 200 K HA 0.265 4.584 4.320 -0.000 0.000 0.260 200 K C 1.342 178.179 176.600 0.394 0.000 1.023 200 K CA 0.037 56.426 56.287 0.171 0.000 1.194 200 K CB -0.005 32.607 32.500 0.187 0.000 1.094 200 K HN 0.262 nan 8.250 nan 0.000 0.460 201 G N 0.251 109.194 108.800 0.238 0.000 2.719 201 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.211 201 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.211 201 G C 0.199 175.178 174.900 0.132 0.000 1.140 201 G CA -0.241 45.015 45.100 0.259 0.000 0.790 201 G HN 0.468 nan 8.290 nan 0.000 0.529 202 D N 0.399 120.847 120.400 0.080 0.000 2.384 202 D HA 0.058 4.698 4.640 -0.000 0.000 0.244 202 D C 1.412 177.700 176.300 -0.019 0.000 1.251 202 D CA 0.258 54.272 54.000 0.024 0.000 0.961 202 D CB 0.972 41.783 40.800 0.018 0.000 1.116 202 D HN -0.051 nan 8.370 nan 0.000 0.484 203 S N 0.226 115.902 115.700 -0.039 0.000 2.365 203 S HA -0.232 4.237 4.470 -0.000 0.000 0.221 203 S C 1.406 175.964 174.600 -0.070 0.000 1.037 203 S CA 1.676 59.833 58.200 -0.072 0.000 1.060 203 S CB -1.255 61.913 63.200 -0.052 0.000 0.974 203 S HN 0.764 nan 8.310 nan 0.000 0.427 204 N N -0.141 118.537 118.700 -0.037 0.000 2.819 204 N HA 0.450 5.190 4.740 -0.000 0.000 0.284 204 N C 0.484 175.992 175.510 -0.004 0.000 1.196 204 N CA 0.524 53.559 53.050 -0.025 0.000 1.114 204 N CB -0.698 37.781 38.487 -0.014 0.000 1.437 204 N HN 0.770 nan 8.380 nan 0.000 0.518 205 S N -2.884 112.812 115.700 -0.006 0.000 3.505 205 S HA -0.152 4.317 4.470 -0.000 0.000 0.095 205 S C 1.310 175.964 174.600 0.089 0.000 0.745 205 S CA 0.716 58.949 58.200 0.055 0.000 1.451 205 S CB -1.580 61.665 63.200 0.076 0.000 0.818 205 S HN 1.224 nan 8.310 nan 0.000 0.657 206 S N 1.780 117.435 115.700 -0.076 0.000 2.511 206 S HA 0.668 5.138 4.470 -0.000 0.000 0.214 206 S C 2.002 176.161 174.600 -0.735 0.000 0.997 206 S CA 0.673 58.591 58.200 -0.470 0.000 0.908 206 S CB 0.133 63.018 63.200 -0.525 0.000 0.803 206 S HN 1.191 nan 8.310 nan 0.000 0.504 207 A N 2.421 125.019 122.820 -0.371 0.000 1.896 207 A HA 0.014 4.333 4.320 -0.000 0.000 0.220 207 A C 2.319 179.731 177.584 -0.286 0.000 1.206 207 A CA 2.099 53.953 52.037 -0.307 0.000 0.647 207 A CB -1.880 17.025 19.000 -0.159 0.000 0.828 207 A HN 0.665 nan 8.150 nan 0.000 0.455 208 G N -0.530 108.178 108.800 -0.152 0.000 2.453 208 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 208 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 208 G C 1.566 176.466 174.900 -0.000 0.000 1.201 208 G CA 1.183 46.264 45.100 -0.032 0.000 0.784 208 G HN 0.906 nan 8.290 nan 0.000 0.545 209 W N 1.147 122.486 121.300 0.066 0.000 2.425 209 W HA 0.130 4.786 4.660 -0.007 0.000 0.277 209 W C 1.832 178.267 176.519 -0.140 0.000 1.231 209 W CA 0.887 58.256 57.345 0.040 0.000 1.248 209 W CB -0.507 29.151 29.460 0.329 0.000 1.117 209 W HN 0.194 nan 8.180 nan 0.000 0.568 210 K N 0.778 120.775 120.400 -0.671 0.000 2.057 210 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 210 K C 2.061 178.540 176.600 -0.201 0.000 1.050 210 K CA 1.494 57.406 56.287 -0.625 0.000 0.935 210 K CB -0.451 31.358 32.500 -1.152 0.000 0.715 210 K HN -0.024 nan 8.250 nan 0.000 0.439 211 N N 0.974 119.549 118.700 -0.207 0.000 2.069 211 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 211 N C 1.544 177.000 175.510 -0.090 0.000 1.031 211 N CA 1.578 54.562 53.050 -0.110 0.000 0.852 211 N CB -0.157 38.270 38.487 -0.101 0.000 1.018 211 N HN -0.046 nan 8.380 nan 0.000 0.423 212 S N 0.582 116.187 115.700 -0.158 0.000 2.383 212 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 212 S C 1.963 176.402 174.600 -0.268 0.000 1.030 212 S CA 0.596 58.632 58.200 -0.274 0.000 1.002 212 S CB -0.050 62.770 63.200 -0.633 0.000 0.829 212 S HN 0.313 nan 8.310 nan 0.000 0.467 213 I N 1.711 122.145 120.570 -0.227 0.000 2.202 213 I HA -0.101 4.068 4.170 -0.000 0.000 0.242 213 I C 2.428 178.436 176.117 -0.182 0.000 1.091 213 I CA 1.334 62.542 61.300 -0.153 0.000 1.368 213 I CB -1.102 36.926 38.000 0.046 0.000 1.058 213 I HN 0.282 nan 8.210 nan 0.000 0.410 214 R N -0.308 120.126 120.500 -0.112 0.000 2.091 214 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 214 R C 2.337 178.558 176.300 -0.131 0.000 1.136 214 R CA 1.718 57.728 56.100 -0.150 0.000 0.959 214 R CB -0.767 29.508 30.300 -0.042 0.000 0.856 214 R HN 0.455 nan 8.270 nan 0.000 0.437 215 H N 1.159 120.147 119.070 -0.136 0.000 2.319 215 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 215 H C 1.846 177.114 175.328 -0.100 0.000 1.092 215 H CA 1.921 57.909 56.048 -0.100 0.000 1.302 215 H CB -0.166 29.548 29.762 -0.079 0.000 1.373 215 H HN 0.137 nan 8.280 nan 0.000 0.497 216 N N 0.037 118.666 118.700 -0.118 0.000 2.120 216 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 216 N C 2.112 177.614 175.510 -0.013 0.000 1.024 216 N CA 1.307 54.355 53.050 -0.003 0.000 0.852 216 N CB -0.077 38.528 38.487 0.196 0.000 1.003 216 N HN 0.370 nan 8.380 nan 0.000 0.424 217 L N 0.676 121.712 121.223 -0.311 0.000 2.012 217 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 217 L C 2.422 179.147 176.870 -0.241 0.000 1.073 217 L CA 1.070 55.558 54.840 -0.588 0.000 0.748 217 L CB -0.379 40.839 42.059 -1.402 0.000 0.891 217 L HN 0.083 nan 8.230 nan 0.000 0.431 218 S N -0.346 115.236 115.700 -0.197 0.000 2.371 218 S HA -0.128 4.341 4.470 -0.000 0.000 0.224 218 S C 1.773 176.327 174.600 -0.076 0.000 1.029 218 S CA 0.919 59.111 58.200 -0.015 0.000 0.978 218 S CB -0.233 62.961 63.200 -0.010 0.000 0.833 218 S HN 0.215 nan 8.310 nan 0.000 0.466 219 L N 2.143 123.195 121.223 -0.285 0.000 1.994 219 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 219 L C 0.462 177.120 176.870 -0.352 0.000 1.071 219 L CA 1.669 56.254 54.840 -0.424 0.000 0.745 219 L CB -0.532 41.034 42.059 -0.823 0.000 0.892 219 L HN 0.310 nan 8.230 nan 0.000 0.431 220 H N -0.322 118.755 119.070 0.013 0.000 2.620 220 H HA 0.197 4.752 4.556 -0.001 0.000 0.313 220 H C 1.494 176.801 175.328 -0.035 0.000 1.075 220 H CA 0.469 56.502 56.048 -0.025 0.000 1.397 220 H CB 1.037 30.747 29.762 -0.086 0.000 1.446 220 H HN 0.283 nan 8.280 nan 0.000 0.493 221 S N 2.598 118.326 115.700 0.047 0.000 2.474 221 S HA -0.174 4.295 4.470 -0.000 0.000 0.235 221 S C 1.622 176.196 174.600 -0.045 0.000 0.997 221 S CA 0.712 58.925 58.200 0.022 0.000 0.949 221 S CB -0.163 63.044 63.200 0.012 0.000 0.766 221 S HN 0.697 nan 8.310 nan 0.000 0.517 222 K N 0.159 120.434 120.400 -0.208 0.000 2.362 222 K HA 0.022 4.341 4.320 -0.000 0.000 0.200 222 K C -0.585 175.815 176.600 -0.334 0.000 1.046 222 K CA 0.429 56.508 56.287 -0.346 0.000 0.952 222 K CB -0.344 31.825 32.500 -0.552 0.000 0.753 222 K HN 0.384 nan 8.250 nan 0.000 0.466 223 F N 2.403 122.427 119.950 0.122 0.000 2.436 223 F HA 0.430 4.958 4.527 0.001 0.000 0.340 223 F C 0.181 176.140 175.800 0.264 0.000 1.113 223 F CA -2.005 56.106 58.000 0.184 0.000 1.022 223 F CB 1.156 40.255 39.000 0.164 0.000 1.128 223 F HN -0.052 nan 8.300 nan 0.000 0.466 224 I N 0.062 120.895 120.570 0.438 0.000 2.603 224 I HA 0.689 4.859 4.170 -0.000 0.000 0.300 224 I C -0.623 175.579 176.117 0.142 0.000 1.017 224 I CA -1.124 60.332 61.300 0.261 0.000 1.098 224 I CB 2.198 40.270 38.000 0.120 0.000 1.279 224 I HN 0.568 nan 8.210 nan 0.000 0.437 225 R N 4.157 124.558 120.500 -0.165 0.000 2.265 225 R HA 0.696 5.036 4.340 -0.000 0.000 0.319 225 R C -1.622 174.474 176.300 -0.340 0.000 1.006 225 R CA -0.516 55.173 56.100 -0.684 0.000 0.880 225 R CB 1.581 31.309 30.300 -0.954 0.000 1.077 225 R HN 0.695 nan 8.270 nan 0.000 0.454 226 V N 4.715 124.459 119.914 -0.284 0.000 2.448 226 V HA 0.137 4.257 4.120 -0.000 0.000 0.295 226 V C -0.239 175.804 176.094 -0.086 0.000 1.025 226 V CA -0.838 61.405 62.300 -0.093 0.000 0.859 226 V CB 1.484 33.335 31.823 0.047 0.000 0.988 226 V HN 0.763 nan 8.190 nan 0.000 0.431 227 Q N 4.168 123.923 119.800 -0.076 0.000 2.304 227 Q HA -0.008 4.332 4.340 -0.000 0.000 0.301 227 Q C -0.297 175.686 176.000 -0.028 0.000 1.063 227 Q CA 1.043 56.799 55.803 -0.078 0.000 0.947 227 Q CB 0.224 28.931 28.738 -0.052 0.000 1.201 227 Q HN 0.738 nan 8.270 nan 0.000 0.389 228 N N 2.669 121.299 118.700 -0.116 0.000 2.576 228 N HA 0.095 4.835 4.740 -0.000 0.000 0.269 228 N C -0.348 175.095 175.510 -0.112 0.000 1.058 228 N CA -0.211 52.758 53.050 -0.135 0.000 0.860 228 N CB 1.191 39.412 38.487 -0.444 0.000 1.249 228 N HN 0.798 nan 8.380 nan 0.000 0.525 229 E N 2.957 123.127 120.200 -0.051 0.000 2.005 229 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 229 E C 1.205 177.770 176.600 -0.059 0.000 0.987 229 E CA 1.897 58.266 56.400 -0.051 0.000 0.814 229 E CB -0.693 28.991 29.700 -0.026 0.000 0.772 229 E HN 0.660 nan 8.360 nan 0.000 0.453 230 G N 0.319 109.099 108.800 -0.033 0.000 2.360 230 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.302 230 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.302 230 G C 0.188 175.065 174.900 -0.040 0.000 0.985 230 G CA 0.982 46.063 45.100 -0.031 0.000 0.767 230 G HN 0.642 nan 8.290 nan 0.000 0.513 231 T N -1.963 112.567 114.554 -0.039 0.000 1.190 231 T HA 0.215 4.564 4.350 -0.000 0.000 0.698 231 T C 2.223 176.895 174.700 -0.047 0.000 0.975 231 T CA 2.171 64.249 62.100 -0.036 0.000 3.698 231 T CB -1.252 67.602 68.868 -0.024 0.000 2.099 231 T HN 2.397 nan 8.240 nan 0.000 0.381 232 G N 2.578 111.346 108.800 -0.053 0.000 2.184 232 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 232 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 232 G C 0.095 174.945 174.900 -0.083 0.000 0.975 232 G CA 0.853 45.918 45.100 -0.058 0.000 0.642 232 G HN 0.882 nan 8.290 nan 0.000 0.536 233 K N 1.330 121.664 120.400 -0.111 0.000 2.218 233 K HA 0.502 4.822 4.320 -0.000 0.000 0.276 233 K C 1.056 177.530 176.600 -0.209 0.000 1.022 233 K CA 0.274 56.460 56.287 -0.170 0.000 0.946 233 K CB 1.239 33.611 32.500 -0.214 0.000 1.000 233 K HN 0.443 nan 8.250 nan 0.000 0.468 234 S N 1.015 116.575 115.700 -0.232 0.000 2.634 234 S HA 0.185 4.655 4.470 -0.000 0.000 0.261 234 S C 0.203 174.584 174.600 -0.365 0.000 1.271 234 S CA -0.839 57.226 58.200 -0.226 0.000 0.985 234 S CB 0.942 64.056 63.200 -0.145 0.000 0.968 234 S HN 0.450 nan 8.310 nan 0.000 0.568 235 S N 0.303 115.798 115.700 -0.342 0.000 2.579 235 S HA 0.147 4.617 4.470 -0.000 0.000 0.275 235 S C -0.469 173.822 174.600 -0.514 0.000 1.345 235 S CA -0.331 57.584 58.200 -0.476 0.000 1.031 235 S CB -0.169 62.663 63.200 -0.613 0.000 0.892 235 S HN 0.661 nan 8.310 nan 0.000 0.529 236 W N 0.888 122.001 121.300 -0.312 0.000 2.315 236 W HA 0.415 5.075 4.660 -0.000 0.000 0.316 236 W C -0.631 175.696 176.519 -0.320 0.000 1.211 236 W CA -0.563 56.664 57.345 -0.196 0.000 1.201 236 W CB 0.566 29.954 29.460 -0.120 0.000 1.184 236 W HN 0.591 nan 8.180 nan 0.000 0.544 237 W N 5.978 127.399 121.300 0.202 0.000 2.529 237 W HA 0.575 5.235 4.660 -0.000 0.000 0.321 237 W C 0.200 176.769 176.519 0.084 0.000 1.047 237 W CA -0.998 56.396 57.345 0.082 0.000 1.216 237 W CB 1.000 30.433 29.460 -0.045 0.000 1.357 237 W HN 0.039 nan 8.180 nan 0.000 0.489 238 M N 1.526 121.331 119.600 0.341 0.000 2.704 238 M HA 0.630 5.110 4.480 -0.000 0.000 0.284 238 M C -1.447 175.023 176.300 0.283 0.000 1.275 238 M CA -1.165 54.273 55.300 0.229 0.000 0.811 238 M CB 1.598 34.263 32.600 0.108 0.000 1.741 238 M HN 0.177 nan 8.290 nan 0.000 0.458 239 L N 2.337 123.679 121.223 0.198 0.000 2.380 239 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 239 L C 0.481 177.409 176.870 0.097 0.000 1.138 239 L CA -0.425 54.518 54.840 0.172 0.000 0.832 239 L CB 0.277 42.394 42.059 0.097 0.000 1.124 239 L HN 0.715 nan 8.230 nan 0.000 0.454 240 N N 4.507 123.244 118.700 0.061 0.000 2.440 240 N HA 0.020 4.760 4.740 -0.000 0.000 0.265 240 N C -1.749 173.766 175.510 0.009 0.000 1.239 240 N CA -1.085 51.985 53.050 0.032 0.000 0.909 240 N CB 1.445 39.934 38.487 0.003 0.000 1.066 240 N HN 0.322 nan 8.380 nan 0.000 0.474 241 P HA -0.119 nan 4.420 nan 0.000 0.215 241 P C 0.463 177.759 177.300 -0.006 0.000 1.157 241 P CA 1.807 64.908 63.100 0.000 0.000 0.874 241 P CB 0.065 31.765 31.700 -0.000 0.000 0.790 242 E N 0.493 120.690 120.200 -0.006 0.000 2.335 242 E HA 0.361 4.711 4.350 -0.000 0.000 0.191 242 E C 1.001 177.590 176.600 -0.018 0.000 1.150 242 E CA 0.412 56.806 56.400 -0.010 0.000 1.001 242 E CB -1.663 28.033 29.700 -0.006 0.000 1.127 242 E HN 0.376 nan 8.360 nan 0.000 0.462 243 G N -1.086 107.698 108.800 -0.026 0.000 2.752 243 G HA2 0.106 4.066 3.960 -0.000 0.000 0.234 243 G HA3 0.106 4.066 3.960 -0.000 0.000 0.234 243 G C 0.872 175.735 174.900 -0.062 0.000 1.367 243 G CA -0.077 44.998 45.100 -0.042 0.000 0.879 243 G HN 1.341 nan 8.290 nan 0.000 0.563 244 G N 0.000 108.752 108.800 -0.080 0.000 5.446 244 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 244 G CA 0.000 45.040 45.100 -0.099 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925