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 3g29_1_B DATA FIRST_RESID 150 DATA SEQUENCE AGPWADIMQG PSESFVDFAN RLIKAVEGSN LPPSARAPVI IDCFRQKSQP DATA SEQUENCE DIQQLIRTAP STLTTPGEII KYVLDRQ 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 150 A HA 0.000 nan 4.320 nan 0.000 0.000 150 A C 0.000 177.385 177.584 -0.332 0.000 0.000 150 A CA 0.000 51.956 52.037 -0.134 0.000 0.000 150 A CB 0.000 18.941 19.000 -0.099 0.000 0.000 151 G N 1.883 110.300 108.800 -0.637 0.000 2.599 151 G HA2 0.526 4.489 3.960 0.004 0.000 0.264 151 G HA3 0.526 4.489 3.960 0.004 0.000 0.264 151 G C -1.213 172.895 174.900 -1.320 0.000 1.200 151 G CA -1.294 43.012 45.100 -1.322 0.000 0.896 151 G HN 0.394 nan 8.290 nan 0.000 0.536 152 P HA -0.085 nan 4.420 nan 0.000 0.226 152 P C 1.104 178.247 177.300 -0.262 0.000 1.146 152 P CA 1.055 63.892 63.100 -0.439 0.000 0.773 152 P CB -0.005 31.558 31.700 -0.228 0.000 0.772 153 W N -0.397 120.903 121.300 0.000 0.000 2.518 153 W HA 0.313 4.974 4.660 0.001 0.000 0.273 153 W C 2.028 178.571 176.519 0.040 0.000 1.247 153 W CA 0.575 57.926 57.345 0.011 0.000 1.288 153 W CB -1.812 27.643 29.460 -0.007 0.000 1.107 153 W HN -0.145 nan 8.180 nan 0.000 0.586 154 A N 1.822 124.580 122.820 -0.103 0.000 1.948 154 A HA -0.251 4.071 4.320 0.004 0.000 0.220 154 A C 1.647 179.266 177.584 0.059 0.000 1.177 154 A CA 2.191 54.254 52.037 0.043 0.000 0.636 154 A CB -0.971 17.983 19.000 -0.078 0.000 0.815 154 A HN 0.319 nan 8.150 nan 0.000 0.449 155 D N -0.746 119.660 120.400 0.010 0.000 2.348 155 D HA 0.045 4.687 4.640 0.004 0.000 0.216 155 D C 0.227 176.578 176.300 0.085 0.000 0.970 155 D CA 0.534 54.551 54.000 0.029 0.000 0.889 155 D CB -0.122 40.677 40.800 -0.003 0.000 0.912 155 D HN 0.452 nan 8.370 nan 0.000 0.524 156 I N 2.335 122.994 120.570 0.149 0.000 2.306 156 I HA 0.166 4.338 4.170 0.004 0.000 0.288 156 I C 0.071 176.383 176.117 0.325 0.000 1.036 156 I CA -0.257 61.178 61.300 0.225 0.000 1.221 156 I CB 0.338 38.469 38.000 0.219 0.000 1.385 156 I HN -0.214 nan 8.210 nan 0.000 0.472 157 M N 4.510 124.245 119.600 0.224 0.000 2.550 157 M HA 0.475 4.957 4.480 0.004 0.000 0.292 157 M C -0.913 175.309 176.300 -0.131 0.000 1.221 157 M CA -0.860 54.474 55.300 0.056 0.000 0.873 157 M CB 1.838 34.444 32.600 0.010 0.000 1.727 157 M HN 0.367 nan 8.290 nan 0.000 0.459 158 Q N 1.332 120.762 119.800 -0.617 0.000 2.289 158 Q HA 0.420 4.762 4.340 0.004 0.000 0.273 158 Q C 0.124 176.012 176.000 -0.188 0.000 1.029 158 Q CA 0.136 55.623 55.803 -0.526 0.000 0.896 158 Q CB 1.024 29.278 28.738 -0.806 0.000 1.182 158 Q HN 0.940 nan 8.270 nan 0.000 0.385 159 G N 4.300 113.059 108.800 -0.068 0.000 2.569 159 G HA2 0.162 4.124 3.960 0.004 0.000 0.249 159 G HA3 0.162 4.124 3.960 0.004 0.000 0.249 159 G C -1.843 173.039 174.900 -0.029 0.000 1.216 159 G CA -1.170 43.913 45.100 -0.029 0.000 0.845 159 G HN 0.619 nan 8.290 nan 0.000 0.568 160 P HA -0.112 nan 4.420 nan 0.000 0.218 160 P C 1.389 178.686 177.300 -0.004 0.000 1.146 160 P CA 1.870 64.961 63.100 -0.014 0.000 0.813 160 P CB 0.298 31.993 31.700 -0.008 0.000 0.778 161 S N -2.869 112.833 115.700 0.003 0.000 2.843 161 S HA 0.201 4.673 4.470 0.004 0.000 0.249 161 S C 0.096 174.709 174.600 0.022 0.000 1.047 161 S CA -0.617 57.590 58.200 0.011 0.000 1.042 161 S CB -0.480 62.726 63.200 0.010 0.000 0.936 161 S HN -0.002 nan 8.310 nan 0.000 0.531 162 E N 2.730 122.945 120.200 0.026 0.000 2.174 162 E HA 0.377 4.729 4.350 0.004 0.000 0.282 162 E C -0.022 176.622 176.600 0.073 0.000 0.992 162 E CA -0.387 56.042 56.400 0.048 0.000 0.803 162 E CB 1.147 30.881 29.700 0.056 0.000 1.090 162 E HN 0.559 nan 8.360 nan 0.000 0.396 163 S N 3.630 119.378 115.700 0.080 0.000 2.563 163 S HA -0.086 4.387 4.470 0.004 0.000 0.284 163 S C 0.833 175.536 174.600 0.171 0.000 1.331 163 S CA -0.442 57.824 58.200 0.111 0.000 1.047 163 S CB 0.479 63.730 63.200 0.084 0.000 0.859 163 S HN 0.653 nan 8.310 nan 0.000 0.514 164 F N 2.956 122.944 119.950 0.063 0.000 2.216 164 F HA -0.046 4.483 4.527 0.002 0.000 0.300 164 F C 2.147 178.004 175.800 0.095 0.000 1.085 164 F CA 1.609 59.676 58.000 0.112 0.000 1.326 164 F CB -0.434 38.583 39.000 0.029 0.000 1.027 164 F HN 0.531 nan 8.300 nan 0.000 0.497 165 V N 0.227 120.189 119.914 0.079 0.000 2.427 165 V HA -0.244 3.878 4.120 0.004 0.000 0.248 165 V C 1.948 177.990 176.094 -0.086 0.000 1.051 165 V CA 2.647 64.930 62.300 -0.029 0.000 1.048 165 V CB -0.503 31.353 31.823 0.054 0.000 0.666 165 V HN 0.288 nan 8.190 nan 0.000 0.456 166 D N -0.388 120.004 120.400 -0.015 0.000 2.117 166 D HA -0.151 4.492 4.640 0.004 0.000 0.198 166 D C 1.885 178.185 176.300 -0.001 0.000 0.982 166 D CA 1.646 55.647 54.000 0.002 0.000 0.828 166 D CB -0.373 40.452 40.800 0.041 0.000 0.967 166 D HN 0.584 nan 8.370 nan 0.000 0.464 167 F N 2.053 121.924 119.950 -0.130 0.000 2.126 167 F HA -0.173 4.357 4.527 0.005 0.000 0.299 167 F C 2.090 177.791 175.800 -0.166 0.000 1.096 167 F CA 1.494 59.408 58.000 -0.142 0.000 1.255 167 F CB -0.412 38.485 39.000 -0.172 0.000 0.997 167 F HN -0.072 nan 8.300 nan 0.000 0.479 168 A N 0.268 122.669 122.820 -0.697 0.000 1.898 168 A HA -0.214 4.108 4.320 0.004 0.000 0.216 168 A C 2.072 179.494 177.584 -0.270 0.000 1.181 168 A CA 1.752 53.451 52.037 -0.564 0.000 0.620 168 A CB -1.295 17.408 19.000 -0.495 0.000 0.819 168 A HN 0.578 nan 8.150 nan 0.000 0.442 169 N N -0.286 118.306 118.700 -0.180 0.000 2.043 169 N HA -0.206 4.536 4.740 0.004 0.000 0.193 169 N C 1.905 177.362 175.510 -0.089 0.000 1.037 169 N CA 2.056 55.049 53.050 -0.095 0.000 0.851 169 N CB -0.268 38.189 38.487 -0.051 0.000 1.027 169 N HN 0.490 nan 8.380 nan 0.000 0.422 170 R N -0.428 120.021 120.500 -0.085 0.000 2.073 170 R HA -0.121 4.221 4.340 0.004 0.000 0.234 170 R C 2.167 178.432 176.300 -0.057 0.000 1.134 170 R CA 1.346 57.423 56.100 -0.038 0.000 0.952 170 R CB -0.722 29.591 30.300 0.022 0.000 0.850 170 R HN 0.303 nan 8.270 nan 0.000 0.433 171 L N 1.261 122.386 121.223 -0.164 0.000 2.017 171 L HA -0.130 4.213 4.340 0.004 0.000 0.208 171 L C 2.084 178.886 176.870 -0.115 0.000 1.073 171 L CA 1.649 56.392 54.840 -0.162 0.000 0.745 171 L CB -0.296 41.514 42.059 -0.414 0.000 0.894 171 L HN 0.109 nan 8.230 nan 0.000 0.432 172 I N -0.599 119.886 120.570 -0.142 0.000 2.286 172 I HA -0.303 3.869 4.170 0.004 0.000 0.248 172 I C 2.596 178.685 176.117 -0.047 0.000 1.115 172 I CA 1.334 62.572 61.300 -0.104 0.000 1.392 172 I CB -0.460 37.489 38.000 -0.084 0.000 1.065 172 I HN 0.332 nan 8.210 nan 0.000 0.418 173 K N 1.252 121.632 120.400 -0.033 0.000 2.026 173 K HA -0.197 4.125 4.320 0.004 0.000 0.208 173 K C 2.207 178.818 176.600 0.019 0.000 1.048 173 K CA 1.659 57.941 56.287 -0.007 0.000 0.929 173 K CB -0.136 32.359 32.500 -0.007 0.000 0.713 173 K HN 0.300 nan 8.250 nan 0.000 0.439 174 A N 0.550 123.392 122.820 0.036 0.000 2.019 174 A HA -0.098 4.224 4.320 0.004 0.000 0.219 174 A C 2.152 179.836 177.584 0.167 0.000 1.164 174 A CA 1.439 53.526 52.037 0.082 0.000 0.644 174 A CB -0.308 18.753 19.000 0.101 0.000 0.805 174 A HN 0.184 nan 8.150 nan 0.000 0.449 175 V N -0.349 119.656 119.914 0.153 0.000 2.446 175 V HA -0.143 3.979 4.120 0.004 0.000 0.244 175 V C 2.229 178.380 176.094 0.096 0.000 1.039 175 V CA 1.764 64.169 62.300 0.176 0.000 1.045 175 V CB -0.626 31.189 31.823 -0.013 0.000 0.681 175 V HN 0.595 nan 8.190 nan 0.000 0.459 176 E N 0.535 120.756 120.200 0.036 0.000 2.274 176 E HA -0.076 4.276 4.350 0.004 0.000 0.194 176 E C 2.085 178.703 176.600 0.031 0.000 0.996 176 E CA 1.008 57.419 56.400 0.018 0.000 0.840 176 E CB -0.190 29.509 29.700 -0.003 0.000 0.772 176 E HN 0.622 nan 8.360 nan 0.000 0.491 177 G N 1.343 110.167 108.800 0.040 0.000 3.042 177 G HA2 -0.062 3.900 3.960 0.004 0.000 0.212 177 G HA3 -0.062 3.900 3.960 0.004 0.000 0.212 177 G C 0.707 175.631 174.900 0.039 0.000 1.166 177 G CA 0.143 45.261 45.100 0.031 0.000 0.767 177 G HN 0.215 nan 8.290 nan 0.000 0.546 178 S N 0.536 116.283 115.700 0.078 0.000 2.686 178 S HA 0.160 4.632 4.470 0.004 0.000 0.270 178 S C 1.365 176.009 174.600 0.074 0.000 1.194 178 S CA 0.062 58.315 58.200 0.088 0.000 0.990 178 S CB 0.935 64.268 63.200 0.222 0.000 1.029 178 S HN 0.203 nan 8.310 nan 0.000 0.560 179 N N 0.057 118.797 118.700 0.067 0.000 2.521 179 N HA 0.011 4.753 4.740 0.004 0.000 0.188 179 N C 0.259 175.811 175.510 0.071 0.000 1.146 179 N CA 0.149 53.231 53.050 0.054 0.000 0.893 179 N CB -0.862 37.646 38.487 0.035 0.000 0.975 179 N HN 0.612 nan 8.380 nan 0.000 0.451 180 L N 0.935 122.224 121.223 0.111 0.000 2.525 180 L HA 0.136 4.478 4.340 0.004 0.000 0.278 180 L C -1.749 175.143 176.870 0.036 0.000 1.218 180 L CA -1.308 53.581 54.840 0.082 0.000 0.878 180 L CB -0.115 41.994 42.059 0.083 0.000 1.127 180 L HN -0.032 nan 8.230 nan 0.000 0.492 181 P HA 0.055 nan 4.420 nan 0.000 0.267 181 P C -1.986 175.309 177.300 -0.007 0.000 1.200 181 P CA -0.982 62.121 63.100 0.004 0.000 0.772 181 P CB 0.126 31.825 31.700 -0.001 0.000 0.855 182 P HA -0.257 nan 4.420 nan 0.000 0.218 182 P C 1.427 178.712 177.300 -0.026 0.000 1.154 182 P CA 2.041 65.132 63.100 -0.015 0.000 0.872 182 P CB -0.319 31.375 31.700 -0.011 0.000 0.790 183 S N -1.253 114.433 115.700 -0.024 0.000 2.474 183 S HA 0.010 4.482 4.470 0.004 0.000 0.235 183 S C 1.905 176.479 174.600 -0.044 0.000 0.997 183 S CA 0.905 59.087 58.200 -0.030 0.000 0.949 183 S CB -1.036 62.150 63.200 -0.023 0.000 0.766 183 S HN 0.135 nan 8.310 nan 0.000 0.517 184 A N 1.548 124.340 122.820 -0.048 0.000 2.218 184 A HA 0.287 4.609 4.320 0.004 0.000 0.209 184 A C 2.197 179.714 177.584 -0.112 0.000 1.168 184 A CA 0.038 52.031 52.037 -0.072 0.000 0.804 184 A CB -0.276 18.688 19.000 -0.060 0.000 0.834 184 A HN 0.512 nan 8.150 nan 0.000 0.482 185 R N 0.018 120.458 120.500 -0.100 0.000 2.073 185 R HA -0.062 4.280 4.340 0.004 0.000 0.234 185 R C 2.500 178.698 176.300 -0.171 0.000 1.134 185 R CA 1.320 57.339 56.100 -0.134 0.000 0.952 185 R CB -0.509 29.736 30.300 -0.092 0.000 0.850 185 R HN 0.443 nan 8.270 nan 0.000 0.433 186 A N 2.024 124.766 122.820 -0.130 0.000 1.873 186 A HA -0.132 4.191 4.320 0.004 0.000 0.218 186 A C -0.384 177.101 177.584 -0.165 0.000 1.193 186 A CA 1.543 53.500 52.037 -0.133 0.000 0.629 186 A CB -1.521 17.430 19.000 -0.081 0.000 0.826 186 A HN 0.232 nan 8.150 nan 0.000 0.447 187 P HA -0.013 nan 4.420 nan 0.000 0.222 187 P C 1.537 178.712 177.300 -0.208 0.000 1.153 187 P CA 0.976 63.988 63.100 -0.146 0.000 0.798 187 P CB -0.174 31.460 31.700 -0.109 0.000 0.796 188 V N 0.281 120.032 119.914 -0.273 0.000 2.427 188 V HA -0.194 3.928 4.120 0.004 0.000 0.248 188 V C 2.587 178.414 176.094 -0.446 0.000 1.051 188 V CA 1.394 63.452 62.300 -0.404 0.000 1.048 188 V CB -1.001 30.486 31.823 -0.561 0.000 0.666 188 V HN -0.001 nan 8.190 nan 0.000 0.456 189 I N -0.370 119.939 120.570 -0.435 0.000 2.226 189 I HA -0.270 3.902 4.170 0.004 0.000 0.245 189 I C 2.258 177.931 176.117 -0.741 0.000 1.100 189 I CA 1.800 62.740 61.300 -0.598 0.000 1.374 189 I CB -0.264 37.392 38.000 -0.574 0.000 1.057 189 I HN 0.241 nan 8.210 nan 0.000 0.413 190 I N 0.459 120.756 120.570 -0.454 0.000 2.179 190 I HA -0.310 3.862 4.170 0.004 0.000 0.242 190 I C 2.137 178.200 176.117 -0.090 0.000 1.088 190 I CA 1.397 62.561 61.300 -0.226 0.000 1.357 190 I CB -0.480 37.468 38.000 -0.087 0.000 1.051 190 I HN 0.213 nan 8.210 nan 0.000 0.409 191 D N 0.575 120.900 120.400 -0.126 0.000 2.116 191 D HA -0.201 4.441 4.640 0.004 0.000 0.193 191 D C 2.299 178.594 176.300 -0.009 0.000 0.998 191 D CA 1.530 55.491 54.000 -0.064 0.000 0.836 191 D CB -0.596 40.137 40.800 -0.112 0.000 0.951 191 D HN 0.388 nan 8.370 nan 0.000 0.449 192 C N 0.628 119.875 119.300 -0.088 0.000 2.413 192 C HA -0.152 4.310 4.460 0.004 0.000 0.276 192 C C 2.597 177.777 174.990 0.317 0.000 1.248 192 C CA -0.014 59.035 59.018 0.052 0.000 1.742 192 C CB -1.293 26.416 27.740 -0.052 0.000 2.017 192 C HN 0.207 nan 8.230 nan 0.000 0.481 193 F N 1.514 121.570 119.950 0.176 0.000 2.120 193 F HA -0.134 4.395 4.527 0.002 0.000 0.300 193 F C 2.552 178.513 175.800 0.269 0.000 1.095 193 F CA 1.392 59.589 58.000 0.328 0.000 1.249 193 F CB -1.096 38.080 39.000 0.295 0.000 0.995 193 F HN 0.270 nan 8.300 nan 0.000 0.480 194 R N -0.452 120.256 120.500 0.346 0.000 2.092 194 R HA -0.137 4.205 4.340 0.004 0.000 0.231 194 R C 2.013 178.411 176.300 0.162 0.000 1.119 194 R CA 1.387 57.608 56.100 0.202 0.000 0.970 194 R CB -0.309 30.064 30.300 0.121 0.000 0.864 194 R HN 0.361 nan 8.270 nan 0.000 0.440 195 Q N -0.530 119.371 119.800 0.168 0.000 2.349 195 Q HA 0.073 4.415 4.340 0.004 0.000 0.209 195 Q C 1.067 177.145 176.000 0.130 0.000 0.920 195 Q CA 0.611 56.490 55.803 0.126 0.000 0.901 195 Q CB 0.764 29.564 28.738 0.103 0.000 1.021 195 Q HN 0.038 nan 8.270 nan 0.000 0.519 196 K N -0.227 120.288 120.400 0.191 0.000 2.374 196 K HA 0.298 4.620 4.320 0.004 0.000 0.202 196 K C 0.190 176.728 176.600 -0.102 0.000 1.040 196 K CA 0.045 56.406 56.287 0.124 0.000 1.085 196 K CB 1.312 33.967 32.500 0.258 0.000 0.873 196 K HN -0.057 nan 8.250 nan 0.000 0.539 197 S N 1.970 117.649 115.700 -0.035 0.000 2.596 197 S HA 0.079 4.551 4.470 0.004 0.000 0.260 197 S C 0.633 175.142 174.600 -0.152 0.000 1.336 197 S CA -0.433 57.648 58.200 -0.198 0.000 0.993 197 S CB 0.691 63.979 63.200 0.147 0.000 0.923 197 S HN 0.115 nan 8.310 nan 0.000 0.567 198 Q N 1.059 120.773 119.800 -0.142 0.000 2.469 198 Q HA 0.035 4.378 4.340 0.004 0.000 0.279 198 Q C -1.500 174.483 176.000 -0.028 0.000 1.097 198 Q CA -1.021 54.740 55.803 -0.071 0.000 0.951 198 Q CB -0.409 28.301 28.738 -0.046 0.000 1.297 198 Q HN 0.338 nan 8.270 nan 0.000 0.465 199 P HA -0.167 nan 4.420 nan 0.000 0.215 199 P C 0.740 178.036 177.300 -0.007 0.000 1.157 199 P CA 1.508 64.604 63.100 -0.007 0.000 0.863 199 P CB 0.041 31.737 31.700 -0.007 0.000 0.787 200 D N 0.123 120.516 120.400 -0.013 0.000 2.123 200 D HA -0.180 4.463 4.640 0.004 0.000 0.196 200 D C 1.791 178.076 176.300 -0.026 0.000 0.992 200 D CA 1.371 55.361 54.000 -0.017 0.000 0.833 200 D CB -1.118 39.670 40.800 -0.020 0.000 0.954 200 D HN 0.101 nan 8.370 nan 0.000 0.455 201 I N 0.774 121.325 120.570 -0.032 0.000 2.252 201 I HA -0.195 3.978 4.170 0.004 0.000 0.245 201 I C 2.624 178.725 176.117 -0.027 0.000 1.102 201 I CA 0.900 62.161 61.300 -0.064 0.000 1.385 201 I CB -1.235 36.732 38.000 -0.054 0.000 1.064 201 I HN 0.114 nan 8.210 nan 0.000 0.414 202 Q N 0.194 120.001 119.800 0.010 0.000 2.061 202 Q HA -0.243 4.100 4.340 0.004 0.000 0.204 202 Q C 2.338 178.351 176.000 0.022 0.000 0.984 202 Q CA 1.415 57.239 55.803 0.034 0.000 0.846 202 Q CB -0.081 28.678 28.738 0.037 0.000 0.902 202 Q HN 0.431 nan 8.270 nan 0.000 0.421 203 Q N 0.376 120.182 119.800 0.010 0.000 2.061 203 Q HA -0.157 4.185 4.340 0.004 0.000 0.204 203 Q C 2.093 178.102 176.000 0.016 0.000 0.984 203 Q CA 1.038 56.847 55.803 0.010 0.000 0.846 203 Q CB -0.521 28.220 28.738 0.006 0.000 0.902 203 Q HN 0.253 nan 8.270 nan 0.000 0.421 204 L N 0.615 121.846 121.223 0.014 0.000 1.997 204 L HA -0.201 4.141 4.340 0.004 0.000 0.216 204 L C 2.181 179.092 176.870 0.068 0.000 1.074 204 L CA 1.702 56.572 54.840 0.050 0.000 0.763 204 L CB -0.824 41.239 42.059 0.006 0.000 0.890 204 L HN 0.240 nan 8.230 nan 0.000 0.434 205 I N -1.239 119.342 120.570 0.018 0.000 2.454 205 I HA -0.280 3.892 4.170 0.004 0.000 0.254 205 I C 2.306 178.407 176.117 -0.027 0.000 1.156 205 I CA 0.955 62.249 61.300 -0.011 0.000 1.433 205 I CB -0.364 37.656 38.000 0.033 0.000 1.082 205 I HN 0.283 nan 8.210 nan 0.000 0.432 206 R N 0.111 120.608 120.500 -0.004 0.000 2.210 206 R HA -0.017 4.325 4.340 0.004 0.000 0.203 206 R C 2.328 178.617 176.300 -0.019 0.000 1.010 206 R CA 1.472 57.567 56.100 -0.008 0.000 1.008 206 R CB -0.205 30.099 30.300 0.007 0.000 0.923 206 R HN 0.468 nan 8.270 nan 0.000 0.469 207 T N -1.060 113.488 114.554 -0.011 0.000 2.942 207 T HA 0.148 4.501 4.350 0.004 0.000 0.265 207 T C 1.183 175.853 174.700 -0.050 0.000 1.062 207 T CA 0.345 62.442 62.100 -0.006 0.000 1.139 207 T CB -0.066 68.821 68.868 0.031 0.000 0.883 207 T HN 0.144 nan 8.240 nan 0.000 0.468 208 A N 3.482 126.218 122.820 -0.140 0.000 2.586 208 A HA 0.395 4.718 4.320 0.004 0.000 0.231 208 A C -1.883 175.544 177.584 -0.261 0.000 1.055 208 A CA -0.948 50.849 52.037 -0.398 0.000 0.756 208 A CB -0.678 17.870 19.000 -0.754 0.000 0.988 208 A HN 0.364 nan 8.150 nan 0.000 0.509 209 P HA 0.056 nan 4.420 nan 0.000 0.266 209 P C 0.867 178.091 177.300 -0.126 0.000 1.195 209 P CA 0.537 63.557 63.100 -0.134 0.000 0.768 209 P CB 0.552 32.195 31.700 -0.096 0.000 0.838 210 S N 0.010 115.665 115.700 -0.076 0.000 2.595 210 S HA -0.110 4.362 4.470 0.004 0.000 0.235 210 S C 1.230 175.800 174.600 -0.049 0.000 0.974 210 S CA 1.135 59.300 58.200 -0.059 0.000 0.942 210 S CB -1.308 61.869 63.200 -0.038 0.000 0.766 210 S HN 0.595 nan 8.310 nan 0.000 0.536 211 T N -0.095 114.428 114.554 -0.052 0.000 3.129 211 T HA 0.357 4.709 4.350 0.004 0.000 0.251 211 T C 0.368 175.047 174.700 -0.035 0.000 1.117 211 T CA -0.362 61.717 62.100 -0.035 0.000 1.034 211 T CB -0.569 68.285 68.868 -0.023 0.000 0.968 211 T HN 0.385 nan 8.240 nan 0.000 0.526 212 L N 1.522 122.711 121.223 -0.058 0.000 2.255 212 L HA 0.397 4.739 4.340 0.004 0.000 0.289 212 L C 0.978 177.836 176.870 -0.020 0.000 1.046 212 L CA -0.483 54.332 54.840 -0.043 0.000 0.816 212 L CB 1.159 43.166 42.059 -0.087 0.000 1.197 212 L HN 0.098 nan 8.230 nan 0.000 0.427 213 T N -0.668 113.884 114.554 -0.002 0.000 2.969 213 T HA 0.049 4.401 4.350 0.004 0.000 0.250 213 T C 0.735 175.439 174.700 0.007 0.000 1.021 213 T CA 0.330 62.428 62.100 -0.002 0.000 1.003 213 T CB 0.438 69.303 68.868 -0.006 0.000 1.040 213 T HN 0.738 nan 8.240 nan 0.000 0.492 214 T N -0.311 114.258 114.554 0.026 0.000 2.918 214 T HA 0.456 4.808 4.350 0.004 0.000 0.286 214 T C -2.363 172.388 174.700 0.085 0.000 1.026 214 T CA -1.984 60.136 62.100 0.035 0.000 1.031 214 T CB 2.059 70.946 68.868 0.033 0.000 1.046 214 T HN -0.287 nan 8.240 nan 0.000 0.479 215 P HA 0.026 nan 4.420 nan 0.000 0.218 215 P C 1.792 179.250 177.300 0.263 0.000 1.148 215 P CA 1.178 64.402 63.100 0.206 0.000 0.822 215 P CB -0.324 31.415 31.700 0.065 0.000 0.784 216 G N 0.050 108.939 108.800 0.149 0.000 2.418 216 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 216 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 216 G C 1.464 176.441 174.900 0.129 0.000 1.158 216 G CA 0.677 45.854 45.100 0.128 0.000 0.771 216 G HN 0.285 nan 8.290 nan 0.000 0.545 217 E N -0.113 120.156 120.200 0.115 0.000 2.072 217 E HA -0.035 4.317 4.350 0.004 0.000 0.190 217 E C 2.571 179.251 176.600 0.134 0.000 0.982 217 E CA 0.411 56.873 56.400 0.103 0.000 0.803 217 E CB -0.031 29.710 29.700 0.067 0.000 0.755 217 E HN 0.305 nan 8.360 nan 0.000 0.453 218 I N 1.109 121.773 120.570 0.156 0.000 2.163 218 I HA -0.273 3.899 4.170 0.004 0.000 0.243 218 I C 2.389 178.580 176.117 0.123 0.000 1.085 218 I CA 1.428 62.823 61.300 0.158 0.000 1.347 218 I CB -0.983 37.190 38.000 0.288 0.000 1.044 218 I HN 0.168 nan 8.210 nan 0.000 0.408 219 I N 0.826 121.505 120.570 0.182 0.000 2.127 219 I HA -0.337 3.836 4.170 0.004 0.000 0.241 219 I C 2.705 178.886 176.117 0.107 0.000 1.075 219 I CA 1.586 63.004 61.300 0.197 0.000 1.334 219 I CB -0.473 37.658 38.000 0.219 0.000 1.040 219 I HN 0.215 nan 8.210 nan 0.000 0.405 220 K N 0.332 120.795 120.400 0.105 0.000 2.063 220 K HA -0.275 4.047 4.320 0.004 0.000 0.208 220 K C 2.388 179.015 176.600 0.045 0.000 1.048 220 K CA 1.710 58.038 56.287 0.069 0.000 0.928 220 K CB -0.332 32.213 32.500 0.075 0.000 0.713 220 K HN 0.241 nan 8.250 nan 0.000 0.442 221 Y N 0.822 121.098 120.300 -0.040 0.000 2.181 221 Y HA -0.238 4.314 4.550 0.003 0.000 0.288 221 Y C 1.854 177.679 175.900 -0.126 0.000 1.146 221 Y CA 1.540 59.599 58.100 -0.068 0.000 1.164 221 Y CB -0.101 38.322 38.460 -0.061 0.000 0.982 221 Y HN -0.137 nan 8.280 nan 0.000 0.515 222 V N -0.505 119.342 119.914 -0.111 0.000 2.307 222 V HA -0.276 3.846 4.120 0.004 0.000 0.245 222 V C 2.231 178.180 176.094 -0.242 0.000 1.045 222 V CA 1.517 63.631 62.300 -0.310 0.000 1.024 222 V CB -0.773 30.593 31.823 -0.761 0.000 0.651 222 V HN 0.310 nan 8.190 nan 0.000 0.449 223 L N 0.139 121.282 121.223 -0.133 0.000 2.131 223 L HA -0.154 4.188 4.340 0.004 0.000 0.210 223 L C 2.026 178.839 176.870 -0.095 0.000 1.092 223 L CA 1.750 56.550 54.840 -0.067 0.000 0.759 223 L CB -1.147 40.913 42.059 0.002 0.000 0.903 223 L HN 0.357 nan 8.230 nan 0.000 0.435 224 D N -1.020 119.298 120.400 -0.138 0.000 2.269 224 D HA -0.063 4.579 4.640 0.004 0.000 0.208 224 D C 2.161 178.353 176.300 -0.179 0.000 0.963 224 D CA 0.787 54.702 54.000 -0.143 0.000 0.864 224 D CB 0.186 40.897 40.800 -0.148 0.000 0.936 224 D HN 0.293 nan 8.370 nan 0.000 0.505 225 R N -0.112 120.242 120.500 -0.244 0.000 2.394 225 R HA 0.122 4.464 4.340 0.004 0.000 0.220 225 R C 1.066 177.267 176.300 -0.166 0.000 0.887 225 R CA -0.176 55.781 56.100 -0.237 0.000 1.034 225 R CB 0.610 30.684 30.300 -0.376 0.000 1.179 225 R HN 0.263 nan 8.270 nan 0.000 0.561 226 Q N 0.000 119.710 119.800 -0.151 0.000 0.000 226 Q HA 0.000 4.342 4.340 0.004 0.000 0.000 226 Q CA 0.000 55.739 55.803 -0.107 0.000 0.000 226 Q CB 0.000 28.680 28.738 -0.097 0.000 0.000 226 Q HN 0.000 nan 8.270 nan 0.000 0.000