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 3g1i_1_A DATA FIRST_RESID 151 DATA SEQUENCE GPWADIMQGP SESFVDFANR LIKAVEGSDL PPSARAPVII DCFRQKSQPD DATA SEQUENCE IQQLIRTAPS TLTTPGEIIK YVLDRQ 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 151 G HA2 0.000 nan 3.960 nan 0.000 0.000 151 G HA3 0.000 3.948 3.960 -0.020 0.000 0.000 151 G C 0.000 174.569 174.900 -0.551 0.000 0.000 151 G CA 0.000 44.950 45.100 -0.250 0.000 0.000 152 P HA -0.066 nan 4.420 nan 0.000 0.220 152 P C 1.905 179.116 177.300 -0.149 0.000 1.148 152 P CA 1.464 64.463 63.100 -0.169 0.000 0.803 152 P CB -0.108 31.573 31.700 -0.032 0.000 0.782 153 W N 0.956 122.258 121.300 0.003 0.000 2.341 153 W HA -0.052 4.608 4.660 0.000 0.000 0.283 153 W C 1.433 177.964 176.519 0.019 0.000 1.215 153 W CA 0.781 58.127 57.345 0.001 0.000 1.211 153 W CB -1.806 27.641 29.460 -0.022 0.000 1.131 153 W HN -0.073 nan 8.180 nan 0.000 0.552 154 A N 1.211 123.429 122.820 -1.003 0.000 2.172 154 A HA -0.133 4.175 4.320 -0.020 0.000 0.216 154 A C 1.568 178.985 177.584 -0.277 0.000 1.154 154 A CA 1.581 53.080 52.037 -0.896 0.000 0.701 154 A CB -0.615 17.587 19.000 -1.330 0.000 0.789 154 A HN 0.274 nan 8.150 nan 0.000 0.465 155 D N -0.522 119.779 120.400 -0.165 0.000 2.389 155 D HA 0.157 4.785 4.640 -0.020 0.000 0.206 155 D C 0.426 176.753 176.300 0.044 0.000 1.055 155 D CA -0.044 53.922 54.000 -0.056 0.000 0.856 155 D CB 0.108 40.869 40.800 -0.064 0.000 0.957 155 D HN 0.410 nan 8.370 nan 0.000 0.509 156 I N 1.777 122.413 120.570 0.110 0.000 2.668 156 I HA -0.027 4.131 4.170 -0.020 0.000 0.285 156 I C 0.424 176.726 176.117 0.308 0.000 1.168 156 I CA 0.776 62.203 61.300 0.212 0.000 1.424 156 I CB 0.181 38.327 38.000 0.244 0.000 1.377 156 I HN -0.271 nan 8.210 nan 0.000 0.560 157 M N 5.592 125.337 119.600 0.242 0.000 2.550 157 M HA 0.274 4.742 4.480 -0.020 0.000 0.292 157 M C -0.474 175.776 176.300 -0.084 0.000 1.221 157 M CA -0.680 54.681 55.300 0.102 0.000 0.873 157 M CB 2.423 35.035 32.600 0.020 0.000 1.727 157 M HN 0.481 nan 8.290 nan 0.000 0.459 158 Q N 1.321 120.733 119.800 -0.646 0.000 2.271 158 Q HA 0.293 4.621 4.340 -0.020 0.000 0.273 158 Q C 0.080 175.952 176.000 -0.213 0.000 1.051 158 Q CA -0.157 55.276 55.803 -0.616 0.000 0.901 158 Q CB 0.851 29.023 28.738 -0.942 0.000 1.174 158 Q HN 0.875 nan 8.270 nan 0.000 0.385 159 G N 4.702 113.457 108.800 -0.075 0.000 2.544 159 G HA2 0.105 4.053 3.960 -0.020 0.000 0.242 159 G HA3 0.105 4.053 3.960 -0.020 0.000 0.242 159 G C -1.944 172.935 174.900 -0.036 0.000 1.247 159 G CA -1.089 43.992 45.100 -0.032 0.000 0.840 159 G HN 0.630 nan 8.290 nan 0.000 0.578 160 P HA -0.022 nan 4.420 nan 0.000 0.218 160 P C 1.544 178.840 177.300 -0.008 0.000 1.149 160 P CA 1.126 64.214 63.100 -0.019 0.000 0.817 160 P CB 0.420 32.112 31.700 -0.014 0.000 0.785 161 S N -1.439 114.261 115.700 0.000 0.000 2.557 161 S HA 0.069 4.527 4.470 -0.020 0.000 0.223 161 S C 0.517 175.127 174.600 0.017 0.000 0.969 161 S CA -0.292 57.913 58.200 0.008 0.000 0.927 161 S CB -0.304 62.901 63.200 0.008 0.000 0.806 161 S HN 0.200 nan 8.310 nan 0.000 0.489 162 E N 2.665 122.876 120.200 0.019 0.000 2.249 162 E HA 0.315 4.653 4.350 -0.020 0.000 0.280 162 E C -0.029 176.603 176.600 0.053 0.000 1.016 162 E CA -0.435 55.988 56.400 0.038 0.000 0.830 162 E CB 0.825 30.555 29.700 0.049 0.000 1.081 162 E HN 0.305 nan 8.360 nan 0.000 0.395 163 S N 3.574 119.314 115.700 0.066 0.000 2.593 163 S HA 0.008 4.466 4.470 -0.020 0.000 0.269 163 S C 0.833 175.522 174.600 0.147 0.000 1.334 163 S CA -0.655 57.601 58.200 0.094 0.000 1.015 163 S CB 0.666 63.909 63.200 0.073 0.000 0.912 163 S HN 0.663 nan 8.310 nan 0.000 0.541 164 F N 2.200 122.178 119.950 0.047 0.000 2.095 164 F HA -0.085 4.431 4.527 -0.017 0.000 0.298 164 F C 2.283 178.131 175.800 0.081 0.000 1.104 164 F CA 1.884 59.936 58.000 0.086 0.000 1.232 164 F CB -0.747 38.263 39.000 0.015 0.000 0.987 164 F HN 0.472 nan 8.300 nan 0.000 0.475 165 V N 0.490 120.378 119.914 -0.044 0.000 2.392 165 V HA -0.290 3.818 4.120 -0.020 0.000 0.249 165 V C 1.973 177.957 176.094 -0.183 0.000 1.059 165 V CA 2.692 64.893 62.300 -0.164 0.000 1.051 165 V CB -0.580 31.240 31.823 -0.005 0.000 0.658 165 V HN 0.341 nan 8.190 nan 0.000 0.455 166 D N -0.631 119.727 120.400 -0.069 0.000 2.117 166 D HA -0.156 4.472 4.640 -0.020 0.000 0.198 166 D C 1.824 178.107 176.300 -0.028 0.000 0.982 166 D CA 1.657 55.638 54.000 -0.032 0.000 0.828 166 D CB -0.349 40.463 40.800 0.021 0.000 0.967 166 D HN 0.605 nan 8.370 nan 0.000 0.464 167 F N 1.717 121.566 119.950 -0.169 0.000 2.134 167 F HA -0.097 4.416 4.527 -0.023 0.000 0.299 167 F C 2.100 177.791 175.800 -0.181 0.000 1.097 167 F CA 1.553 59.468 58.000 -0.141 0.000 1.264 167 F CB -0.396 38.538 39.000 -0.110 0.000 1.001 167 F HN -0.066 nan 8.300 nan 0.000 0.479 168 A N 0.936 123.295 122.820 -0.770 0.000 1.883 168 A HA -0.228 4.080 4.320 -0.020 0.000 0.217 168 A C 2.082 179.483 177.584 -0.304 0.000 1.186 168 A CA 2.016 53.610 52.037 -0.737 0.000 0.624 168 A CB -1.071 17.301 19.000 -1.047 0.000 0.822 168 A HN 0.534 nan 8.150 nan 0.000 0.444 169 N N -0.551 118.010 118.700 -0.232 0.000 2.120 169 N HA -0.151 4.577 4.740 -0.020 0.000 0.188 169 N C 1.823 177.273 175.510 -0.101 0.000 1.024 169 N CA 1.487 54.464 53.050 -0.121 0.000 0.852 169 N CB -0.506 37.932 38.487 -0.082 0.000 1.003 169 N HN 0.614 nan 8.380 nan 0.000 0.424 170 R N 0.461 120.899 120.500 -0.104 0.000 2.080 170 R HA -0.107 4.221 4.340 -0.020 0.000 0.236 170 R C 2.139 178.397 176.300 -0.070 0.000 1.137 170 R CA 1.206 57.273 56.100 -0.056 0.000 0.943 170 R CB -0.504 29.792 30.300 -0.006 0.000 0.846 170 R HN 0.154 nan 8.270 nan 0.000 0.431 171 L N 0.825 121.946 121.223 -0.170 0.000 2.017 171 L HA -0.118 4.210 4.340 -0.020 0.000 0.208 171 L C 2.070 178.868 176.870 -0.121 0.000 1.073 171 L CA 1.691 56.439 54.840 -0.154 0.000 0.745 171 L CB -0.287 41.555 42.059 -0.361 0.000 0.894 171 L HN 0.286 nan 8.230 nan 0.000 0.432 172 I N -0.503 119.988 120.570 -0.131 0.000 2.226 172 I HA -0.312 3.846 4.170 -0.020 0.000 0.245 172 I C 2.584 178.647 176.117 -0.089 0.000 1.100 172 I CA 1.534 62.762 61.300 -0.120 0.000 1.374 172 I CB -0.406 37.549 38.000 -0.074 0.000 1.057 172 I HN 0.333 nan 8.210 nan 0.000 0.413 173 K N 1.349 121.713 120.400 -0.060 0.000 2.057 173 K HA -0.194 4.114 4.320 -0.020 0.000 0.207 173 K C 2.188 178.778 176.600 -0.018 0.000 1.049 173 K CA 1.524 57.790 56.287 -0.036 0.000 0.931 173 K CB -0.088 32.399 32.500 -0.022 0.000 0.714 173 K HN 0.290 nan 8.250 nan 0.000 0.440 174 A N 0.662 123.485 122.820 0.005 0.000 1.902 174 A HA -0.097 4.211 4.320 -0.020 0.000 0.217 174 A C 2.212 179.826 177.584 0.051 0.000 1.181 174 A CA 1.525 53.602 52.037 0.067 0.000 0.623 174 A CB -0.498 18.583 19.000 0.136 0.000 0.818 174 A HN 0.185 nan 8.150 nan 0.000 0.443 175 V N -0.006 119.867 119.914 -0.068 0.000 2.379 175 V HA -0.207 3.901 4.120 -0.020 0.000 0.245 175 V C 2.312 178.295 176.094 -0.187 0.000 1.044 175 V CA 2.089 64.234 62.300 -0.259 0.000 1.036 175 V CB -0.725 30.847 31.823 -0.418 0.000 0.664 175 V HN 0.633 nan 8.190 nan 0.000 0.453 176 E N 0.292 120.418 120.200 -0.123 0.000 2.204 176 E HA -0.098 4.240 4.350 -0.020 0.000 0.194 176 E C 2.067 178.635 176.600 -0.053 0.000 0.989 176 E CA 1.029 57.374 56.400 -0.091 0.000 0.824 176 E CB -0.253 29.403 29.700 -0.073 0.000 0.756 176 E HN 0.624 nan 8.360 nan 0.000 0.477 177 G N 1.095 109.879 108.800 -0.028 0.000 3.141 177 G HA2 -0.038 3.910 3.960 -0.020 0.000 0.218 177 G HA3 -0.038 3.910 3.960 -0.020 0.000 0.218 177 G C 0.613 175.525 174.900 0.021 0.000 1.170 177 G CA 0.152 45.252 45.100 -0.001 0.000 0.769 177 G HN 0.220 nan 8.290 nan 0.000 0.546 178 S N -0.532 115.177 115.700 0.016 0.000 2.671 178 S HA 0.254 4.713 4.470 -0.020 0.000 0.272 178 S C 0.547 175.171 174.600 0.040 0.000 1.174 178 S CA -0.378 57.864 58.200 0.070 0.000 1.004 178 S CB 1.269 64.541 63.200 0.119 0.000 1.077 178 S HN -0.033 nan 8.310 nan 0.000 0.553 179 D N 0.144 120.589 120.400 0.076 0.000 2.340 179 D HA 0.240 4.868 4.640 -0.020 0.000 0.220 179 D C 0.243 176.560 176.300 0.027 0.000 1.039 179 D CA 0.118 54.148 54.000 0.049 0.000 0.866 179 D CB -0.407 40.430 40.800 0.063 0.000 0.913 179 D HN 0.379 nan 8.370 nan 0.000 0.523 180 L N 2.509 123.732 121.223 -0.001 0.000 2.483 180 L HA 0.117 4.445 4.340 -0.020 0.000 0.276 180 L C -1.732 175.108 176.870 -0.050 0.000 1.213 180 L CA -1.345 53.469 54.840 -0.043 0.000 0.843 180 L CB -0.154 41.816 42.059 -0.148 0.000 1.107 180 L HN -0.161 nan 8.230 nan 0.000 0.487 181 P HA 0.086 nan 4.420 nan 0.000 0.268 181 P C -2.263 174.999 177.300 -0.065 0.000 1.205 181 P CA -1.363 61.712 63.100 -0.043 0.000 0.771 181 P CB 0.165 31.845 31.700 -0.033 0.000 0.858 182 P HA -0.202 nan 4.420 nan 0.000 0.217 182 P C 1.646 178.900 177.300 -0.077 0.000 1.148 182 P CA 1.876 64.934 63.100 -0.069 0.000 0.834 182 P CB -0.267 31.402 31.700 -0.052 0.000 0.783 183 S N -1.292 114.370 115.700 -0.063 0.000 2.481 183 S HA 0.023 4.482 4.470 -0.020 0.000 0.231 183 S C 1.826 176.380 174.600 -0.078 0.000 0.996 183 S CA 0.847 59.011 58.200 -0.061 0.000 0.942 183 S CB -0.901 62.273 63.200 -0.045 0.000 0.768 183 S HN 0.117 nan 8.310 nan 0.000 0.520 184 A N 1.300 124.063 122.820 -0.095 0.000 2.195 184 A HA 0.354 4.662 4.320 -0.020 0.000 0.210 184 A C 2.205 179.680 177.584 -0.182 0.000 1.165 184 A CA -0.094 51.873 52.037 -0.118 0.000 0.806 184 A CB -0.229 18.708 19.000 -0.105 0.000 0.847 184 A HN 0.497 nan 8.150 nan 0.000 0.482 185 R N -0.081 120.305 120.500 -0.190 0.000 2.073 185 R HA -0.078 4.250 4.340 -0.020 0.000 0.234 185 R C 2.470 178.618 176.300 -0.252 0.000 1.134 185 R CA 1.346 57.294 56.100 -0.253 0.000 0.952 185 R CB -0.369 29.808 30.300 -0.205 0.000 0.850 185 R HN 0.470 nan 8.270 nan 0.000 0.433 186 A N 1.636 124.346 122.820 -0.183 0.000 1.855 186 A HA -0.058 4.250 4.320 -0.020 0.000 0.215 186 A C -0.471 177.004 177.584 -0.183 0.000 1.191 186 A CA 1.036 52.970 52.037 -0.170 0.000 0.613 186 A CB -1.413 17.522 19.000 -0.109 0.000 0.829 186 A HN 0.162 nan 8.150 nan 0.000 0.442 187 P HA -0.112 nan 4.420 nan 0.000 0.215 187 P C 1.650 178.854 177.300 -0.160 0.000 1.153 187 P CA 1.321 64.347 63.100 -0.124 0.000 0.853 187 P CB -0.165 31.481 31.700 -0.091 0.000 0.788 188 V N -0.502 119.276 119.914 -0.227 0.000 2.295 188 V HA -0.228 3.880 4.120 -0.020 0.000 0.246 188 V C 2.397 178.290 176.094 -0.336 0.000 1.049 188 V CA 1.596 63.715 62.300 -0.301 0.000 1.024 188 V CB -1.030 30.469 31.823 -0.541 0.000 0.648 188 V HN 0.027 nan 8.190 nan 0.000 0.447 189 I N -0.405 119.912 120.570 -0.420 0.000 2.127 189 I HA -0.275 3.884 4.170 -0.020 0.000 0.241 189 I C 2.250 177.942 176.117 -0.708 0.000 1.075 189 I CA 1.904 62.853 61.300 -0.585 0.000 1.334 189 I CB -0.313 37.314 38.000 -0.621 0.000 1.040 189 I HN 0.219 nan 8.210 nan 0.000 0.405 190 I N 0.559 120.848 120.570 -0.467 0.000 2.286 190 I HA -0.328 3.830 4.170 -0.020 0.000 0.248 190 I C 2.182 178.272 176.117 -0.045 0.000 1.115 190 I CA 1.718 62.877 61.300 -0.235 0.000 1.392 190 I CB -0.427 37.522 38.000 -0.086 0.000 1.065 190 I HN 0.270 nan 8.210 nan 0.000 0.418 191 D N 0.210 120.578 120.400 -0.052 0.000 2.123 191 D HA -0.201 4.427 4.640 -0.020 0.000 0.196 191 D C 2.224 178.595 176.300 0.118 0.000 0.992 191 D CA 1.568 55.591 54.000 0.040 0.000 0.833 191 D CB 0.009 40.829 40.800 0.033 0.000 0.954 191 D HN 0.368 nan 8.370 nan 0.000 0.455 192 C N -0.091 119.272 119.300 0.104 0.000 2.432 192 C HA -0.087 4.361 4.460 -0.020 0.000 0.277 192 C C 2.453 177.728 174.990 0.475 0.000 1.249 192 C CA -0.017 59.156 59.018 0.258 0.000 1.725 192 C CB -1.398 26.483 27.740 0.235 0.000 2.028 192 C HN 0.337 nan 8.230 nan 0.000 0.477 193 F N 1.638 121.763 119.950 0.291 0.000 2.087 193 F HA -0.170 4.346 4.527 -0.019 0.000 0.299 193 F C 2.570 178.547 175.800 0.294 0.000 1.100 193 F CA 1.464 59.713 58.000 0.416 0.000 1.226 193 F CB -1.277 37.929 39.000 0.344 0.000 0.983 193 F HN 0.279 nan 8.300 nan 0.000 0.479 194 R N -0.400 120.322 120.500 0.369 0.000 2.115 194 R HA -0.131 4.197 4.340 -0.020 0.000 0.230 194 R C 2.034 178.435 176.300 0.168 0.000 1.111 194 R CA 1.306 57.532 56.100 0.212 0.000 0.976 194 R CB -0.286 30.098 30.300 0.140 0.000 0.870 194 R HN 0.454 nan 8.270 nan 0.000 0.445 195 Q N -0.573 119.341 119.800 0.190 0.000 2.394 195 Q HA 0.052 4.380 4.340 -0.020 0.000 0.218 195 Q C 1.006 177.087 176.000 0.134 0.000 0.907 195 Q CA 0.611 56.498 55.803 0.140 0.000 0.919 195 Q CB 0.692 29.508 28.738 0.131 0.000 1.051 195 Q HN 0.160 nan 8.270 nan 0.000 0.538 196 K N -0.085 120.435 120.400 0.200 0.000 2.374 196 K HA 0.251 4.559 4.320 -0.020 0.000 0.202 196 K C 0.280 176.823 176.600 -0.094 0.000 1.040 196 K CA -0.147 56.214 56.287 0.124 0.000 1.085 196 K CB 1.182 33.829 32.500 0.246 0.000 0.873 196 K HN -0.105 nan 8.250 nan 0.000 0.539 197 S N 1.501 117.178 115.700 -0.037 0.000 2.606 197 S HA 0.094 4.553 4.470 -0.020 0.000 0.257 197 S C 0.382 174.891 174.600 -0.152 0.000 1.327 197 S CA -0.443 57.641 58.200 -0.195 0.000 0.984 197 S CB 0.576 63.827 63.200 0.084 0.000 0.941 197 S HN 0.105 nan 8.310 nan 0.000 0.576 198 Q N 0.794 120.512 119.800 -0.137 0.000 2.417 198 Q HA 0.154 4.482 4.340 -0.020 0.000 0.241 198 Q C -1.580 174.394 176.000 -0.043 0.000 1.008 198 Q CA -1.689 54.067 55.803 -0.079 0.000 0.901 198 Q CB -0.190 28.511 28.738 -0.062 0.000 1.259 198 Q HN 0.301 nan 8.270 nan 0.000 0.489 199 P HA -0.229 nan 4.420 nan 0.000 0.215 199 P C 0.837 178.124 177.300 -0.021 0.000 1.157 199 P CA 1.792 64.880 63.100 -0.020 0.000 0.874 199 P CB 0.079 31.769 31.700 -0.016 0.000 0.790 200 D N -0.361 120.023 120.400 -0.027 0.000 2.123 200 D HA -0.171 4.457 4.640 -0.020 0.000 0.196 200 D C 1.778 178.048 176.300 -0.051 0.000 0.992 200 D CA 1.377 55.357 54.000 -0.033 0.000 0.833 200 D CB -1.023 39.758 40.800 -0.032 0.000 0.954 200 D HN 0.096 nan 8.370 nan 0.000 0.455 201 I N 0.951 121.479 120.570 -0.070 0.000 2.315 201 I HA -0.193 3.965 4.170 -0.020 0.000 0.248 201 I C 2.606 178.677 176.117 -0.078 0.000 1.117 201 I CA 0.870 62.092 61.300 -0.130 0.000 1.404 201 I CB -1.214 36.691 38.000 -0.158 0.000 1.071 201 I HN 0.130 nan 8.210 nan 0.000 0.419 202 Q N 0.254 120.038 119.800 -0.026 0.000 2.135 202 Q HA -0.225 4.103 4.340 -0.020 0.000 0.204 202 Q C 2.241 178.244 176.000 0.006 0.000 0.981 202 Q CA 1.257 57.065 55.803 0.009 0.000 0.856 202 Q CB -0.045 28.703 28.738 0.018 0.000 0.902 202 Q HN 0.545 nan 8.270 nan 0.000 0.425 203 Q N 0.292 120.090 119.800 -0.004 0.000 2.123 203 Q HA -0.054 4.275 4.340 -0.020 0.000 0.199 203 Q C 2.258 178.269 176.000 0.018 0.000 0.966 203 Q CA 0.835 56.641 55.803 0.005 0.000 0.845 203 Q CB -0.203 28.535 28.738 -0.000 0.000 0.907 203 Q HN 0.429 nan 8.270 nan 0.000 0.439 204 L N 0.169 121.396 121.223 0.007 0.000 2.012 204 L HA -0.211 4.117 4.340 -0.020 0.000 0.210 204 L C 2.389 179.332 176.870 0.123 0.000 1.073 204 L CA 1.231 56.107 54.840 0.061 0.000 0.748 204 L CB -0.508 41.543 42.059 -0.013 0.000 0.891 204 L HN 0.177 nan 8.230 nan 0.000 0.431 205 I N -0.920 119.671 120.570 0.035 0.000 2.439 205 I HA -0.246 3.912 4.170 -0.020 0.000 0.251 205 I C 2.783 178.893 176.117 -0.011 0.000 1.139 205 I CA 0.703 62.008 61.300 0.008 0.000 1.438 205 I CB -0.381 37.636 38.000 0.029 0.000 1.085 205 I HN 0.257 nan 8.210 nan 0.000 0.427 206 R N 1.263 121.770 120.500 0.012 0.000 2.112 206 R HA -0.233 4.095 4.340 -0.020 0.000 0.242 206 R C 1.834 178.129 176.300 -0.009 0.000 1.137 206 R CA 2.432 58.536 56.100 0.007 0.000 0.944 206 R CB -0.406 29.903 30.300 0.015 0.000 0.857 206 R HN 0.452 nan 8.270 nan 0.000 0.435 207 T N -2.037 112.519 114.554 0.003 0.000 3.163 207 T HA 0.459 4.797 4.350 -0.020 0.000 0.252 207 T C 0.427 175.103 174.700 -0.041 0.000 1.056 207 T CA 0.027 62.129 62.100 0.003 0.000 0.947 207 T CB 0.460 69.351 68.868 0.039 0.000 1.016 207 T HN 0.375 nan 8.240 nan 0.000 0.554 208 A N 2.817 125.529 122.820 -0.181 0.000 2.520 208 A HA 0.471 4.779 4.320 -0.020 0.000 0.235 208 A C -1.995 175.403 177.584 -0.308 0.000 1.065 208 A CA -1.044 50.661 52.037 -0.553 0.000 0.764 208 A CB -0.469 18.071 19.000 -0.768 0.000 1.002 208 A HN 0.289 nan 8.150 nan 0.000 0.502 209 P HA 0.036 nan 4.420 nan 0.000 0.266 209 P C 0.843 178.068 177.300 -0.124 0.000 1.193 209 P CA 0.579 63.599 63.100 -0.133 0.000 0.770 209 P CB 0.616 32.269 31.700 -0.079 0.000 0.836 210 S N -0.298 115.360 115.700 -0.070 0.000 2.561 210 S HA -0.092 4.366 4.470 -0.020 0.000 0.225 210 S C 1.286 175.861 174.600 -0.043 0.000 0.977 210 S CA 1.085 59.253 58.200 -0.053 0.000 0.926 210 S CB -1.189 61.990 63.200 -0.034 0.000 0.769 210 S HN 0.571 nan 8.310 nan 0.000 0.533 211 T N 0.122 114.651 114.554 -0.041 0.000 3.129 211 T HA 0.333 4.671 4.350 -0.020 0.000 0.251 211 T C 0.492 175.176 174.700 -0.027 0.000 1.117 211 T CA -0.242 61.842 62.100 -0.026 0.000 1.034 211 T CB -0.538 68.322 68.868 -0.014 0.000 0.968 211 T HN 0.370 nan 8.240 nan 0.000 0.526 212 L N 3.288 124.481 121.223 -0.049 0.000 2.282 212 L HA 0.370 4.698 4.340 -0.020 0.000 0.287 212 L C 1.343 178.199 176.870 -0.022 0.000 1.075 212 L CA -0.395 54.422 54.840 -0.037 0.000 0.839 212 L CB 0.551 42.561 42.059 -0.081 0.000 1.219 212 L HN 0.324 nan 8.230 nan 0.000 0.434 213 T N -3.128 111.422 114.554 -0.007 0.000 3.003 213 T HA 0.066 4.404 4.350 -0.020 0.000 0.261 213 T C 0.739 175.435 174.700 -0.008 0.000 1.003 213 T CA 0.067 62.160 62.100 -0.011 0.000 0.917 213 T CB 0.279 69.138 68.868 -0.016 0.000 1.084 213 T HN 0.517 nan 8.240 nan 0.000 0.522 214 T N -0.508 114.053 114.554 0.012 0.000 2.925 214 T HA 0.545 4.883 4.350 -0.020 0.000 0.285 214 T C -2.170 172.565 174.700 0.059 0.000 1.021 214 T CA -1.911 60.197 62.100 0.013 0.000 1.042 214 T CB 1.828 70.706 68.868 0.015 0.000 1.037 214 T HN -0.293 nan 8.240 nan 0.000 0.481 215 P HA -0.022 nan 4.420 nan 0.000 0.216 215 P C 1.751 179.204 177.300 0.254 0.000 1.150 215 P CA 1.426 64.630 63.100 0.173 0.000 0.843 215 P CB -0.338 31.385 31.700 0.038 0.000 0.787 216 G N -0.271 108.613 108.800 0.139 0.000 2.402 216 G HA2 -0.225 3.723 3.960 -0.020 0.000 0.216 216 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.216 216 G C 1.475 176.454 174.900 0.131 0.000 1.162 216 G CA 0.491 45.664 45.100 0.122 0.000 0.777 216 G HN 0.272 nan 8.290 nan 0.000 0.539 217 E N -0.094 120.174 120.200 0.114 0.000 2.077 217 E HA -0.075 4.264 4.350 -0.020 0.000 0.193 217 E C 2.476 179.166 176.600 0.150 0.000 0.989 217 E CA 0.566 57.031 56.400 0.109 0.000 0.800 217 E CB -0.054 29.688 29.700 0.070 0.000 0.746 217 E HN 0.322 nan 8.360 nan 0.000 0.452 218 I N 0.861 121.541 120.570 0.184 0.000 2.353 218 I HA -0.199 3.959 4.170 -0.020 0.000 0.248 218 I C 2.341 178.601 176.117 0.239 0.000 1.119 218 I CA 1.028 62.456 61.300 0.214 0.000 1.417 218 I CB -0.634 37.551 38.000 0.308 0.000 1.078 218 I HN 0.165 nan 8.210 nan 0.000 0.421 219 I N 0.920 121.654 120.570 0.272 0.000 2.163 219 I HA -0.344 3.814 4.170 -0.020 0.000 0.243 219 I C 2.695 178.928 176.117 0.193 0.000 1.085 219 I CA 1.446 62.914 61.300 0.280 0.000 1.347 219 I CB -0.433 37.699 38.000 0.220 0.000 1.044 219 I HN 0.214 nan 8.210 nan 0.000 0.408 220 K N 0.514 121.008 120.400 0.157 0.000 2.032 220 K HA -0.289 4.020 4.320 -0.020 0.000 0.209 220 K C 2.404 179.067 176.600 0.105 0.000 1.048 220 K CA 1.965 58.319 56.287 0.113 0.000 0.927 220 K CB -0.400 32.161 32.500 0.102 0.000 0.712 220 K HN 0.233 nan 8.250 nan 0.000 0.441 221 Y N 1.165 121.474 120.300 0.015 0.000 2.128 221 Y HA -0.270 4.268 4.550 -0.020 0.000 0.284 221 Y C 1.977 177.844 175.900 -0.055 0.000 1.154 221 Y CA 1.756 59.847 58.100 -0.014 0.000 1.149 221 Y CB -0.241 38.214 38.460 -0.009 0.000 0.976 221 Y HN -0.132 nan 8.280 nan 0.000 0.505 222 V N 0.392 120.333 119.914 0.046 0.000 2.307 222 V HA -0.323 3.785 4.120 -0.020 0.000 0.245 222 V C 2.410 178.427 176.094 -0.129 0.000 1.045 222 V CA 2.028 64.235 62.300 -0.154 0.000 1.024 222 V CB -0.729 30.801 31.823 -0.489 0.000 0.651 222 V HN 0.448 nan 8.190 nan 0.000 0.449 223 L N -0.235 120.972 121.223 -0.027 0.000 2.141 223 L HA -0.161 4.167 4.340 -0.020 0.000 0.209 223 L C 2.201 179.043 176.870 -0.047 0.000 1.094 223 L CA 1.309 56.151 54.840 0.002 0.000 0.763 223 L CB -0.706 41.385 42.059 0.053 0.000 0.908 223 L HN 0.339 nan 8.230 nan 0.000 0.437 224 D N 0.189 120.539 120.400 -0.084 0.000 2.310 224 D HA -0.116 4.512 4.640 -0.020 0.000 0.212 224 D C 1.787 177.995 176.300 -0.154 0.000 0.965 224 D CA 1.007 54.938 54.000 -0.114 0.000 0.879 224 D CB 0.026 40.741 40.800 -0.141 0.000 0.921 224 D HN 0.234 nan 8.370 nan 0.000 0.510 225 R N -0.323 120.066 120.500 -0.187 0.000 2.468 225 R HA 0.240 4.568 4.340 -0.020 0.000 0.280 225 R C 0.499 176.729 176.300 -0.116 0.000 0.963 225 R CA -0.067 55.924 56.100 -0.182 0.000 1.083 225 R CB 0.738 30.880 30.300 -0.264 0.000 1.200 225 R HN 0.185 nan 8.270 nan 0.000 0.541 226 Q N 0.000 119.749 119.800 -0.085 0.000 2.315 226 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 226 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 226 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 226 Q HN 0.000 nan 8.270 nan 0.000 0.481