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 3g1g_1_B DATA FIRST_RESID 151 DATA SEQUENCE GPWADIMQGP SESFVDFANR LIKAVEGSDL PPSARAPVII DCFRQKSQPD DATA SEQUENCE IQQLIRTAPS TLTTPGEIIK YVLDR 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 3.964 3.960 0.006 0.000 0.000 151 G C 0.000 174.294 174.900 -1.010 0.000 0.000 151 G CA 0.000 44.476 45.100 -1.040 0.000 0.000 152 P HA 0.021 nan 4.420 nan 0.000 0.230 152 P C 1.012 178.256 177.300 -0.094 0.000 1.158 152 P CA 0.997 63.960 63.100 -0.228 0.000 0.769 152 P CB -0.023 31.689 31.700 0.020 0.000 0.807 153 W N -1.441 119.853 121.300 -0.010 0.000 3.278 153 W HA 0.642 5.305 4.660 0.005 0.000 0.308 153 W C 1.617 178.145 176.519 0.015 0.000 1.253 153 W CA 0.299 57.638 57.345 -0.010 0.000 1.759 153 W CB -1.133 28.306 29.460 -0.035 0.000 1.093 153 W HN -0.171 nan 8.180 nan 0.000 0.648 154 A N 1.083 123.626 122.820 -0.462 0.000 1.969 154 A HA -0.134 4.190 4.320 0.006 0.000 0.218 154 A C 1.358 178.905 177.584 -0.062 0.000 1.169 154 A CA 1.802 53.662 52.037 -0.295 0.000 0.635 154 A CB -0.573 18.175 19.000 -0.421 0.000 0.810 154 A HN 0.176 nan 8.150 nan 0.000 0.445 155 D N -0.375 120.000 120.400 -0.042 0.000 2.328 155 D HA 0.190 4.834 4.640 0.006 0.000 0.221 155 D C 0.050 176.397 176.300 0.078 0.000 1.072 155 D CA 0.049 54.057 54.000 0.014 0.000 0.850 155 D CB -0.056 40.741 40.800 -0.005 0.000 0.922 155 D HN 0.429 nan 8.370 nan 0.000 0.516 156 I N 2.403 123.053 120.570 0.134 0.000 2.436 156 I HA 0.140 4.314 4.170 0.006 0.000 0.289 156 I C 0.453 176.776 176.117 0.343 0.000 1.083 156 I CA 0.082 61.517 61.300 0.226 0.000 1.372 156 I CB 0.111 38.246 38.000 0.226 0.000 1.408 156 I HN -0.189 nan 8.210 nan 0.000 0.516 157 M N 4.901 124.668 119.600 0.279 0.000 2.575 157 M HA 0.432 4.916 4.480 0.006 0.000 0.284 157 M C -0.900 175.322 176.300 -0.130 0.000 1.253 157 M CA -0.909 54.454 55.300 0.105 0.000 0.861 157 M CB 2.034 34.647 32.600 0.020 0.000 1.733 157 M HN 0.395 nan 8.290 nan 0.000 0.462 158 Q N 1.395 120.766 119.800 -0.715 0.000 2.286 158 Q HA 0.412 4.756 4.340 0.006 0.000 0.267 158 Q C 0.065 175.937 176.000 -0.213 0.000 1.028 158 Q CA 0.022 55.440 55.803 -0.642 0.000 0.901 158 Q CB 1.061 29.266 28.738 -0.889 0.000 1.183 158 Q HN 0.916 nan 8.270 nan 0.000 0.392 159 G N 4.256 113.013 108.800 -0.072 0.000 2.569 159 G HA2 0.151 4.115 3.960 0.006 0.000 0.249 159 G HA3 0.151 4.115 3.960 0.006 0.000 0.249 159 G C -1.733 173.150 174.900 -0.029 0.000 1.216 159 G CA -1.046 44.038 45.100 -0.027 0.000 0.845 159 G HN 0.619 nan 8.290 nan 0.000 0.568 160 P HA -0.070 nan 4.420 nan 0.000 0.221 160 P C 1.358 178.655 177.300 -0.005 0.000 1.150 160 P CA 1.437 64.528 63.100 -0.016 0.000 0.800 160 P CB 0.322 32.016 31.700 -0.011 0.000 0.787 161 S N -2.182 113.519 115.700 0.003 0.000 2.601 161 S HA 0.179 4.652 4.470 0.006 0.000 0.244 161 S C 0.365 174.977 174.600 0.021 0.000 1.001 161 S CA -0.582 57.624 58.200 0.011 0.000 0.984 161 S CB -0.414 62.792 63.200 0.010 0.000 0.842 161 S HN 0.044 nan 8.310 nan 0.000 0.474 162 E N 2.417 122.631 120.200 0.024 0.000 2.197 162 E HA 0.403 4.757 4.350 0.006 0.000 0.281 162 E C -0.038 176.601 176.600 0.066 0.000 0.995 162 E CA -0.456 55.971 56.400 0.045 0.000 0.808 162 E CB 1.240 30.974 29.700 0.055 0.000 1.093 162 E HN 0.484 nan 8.360 nan 0.000 0.394 163 S N 3.525 119.271 115.700 0.077 0.000 2.593 163 S HA 0.016 4.490 4.470 0.006 0.000 0.269 163 S C 0.783 175.475 174.600 0.155 0.000 1.334 163 S CA -0.562 57.700 58.200 0.103 0.000 1.015 163 S CB 0.662 63.909 63.200 0.079 0.000 0.912 163 S HN 0.651 nan 8.310 nan 0.000 0.541 164 F N 2.526 122.511 119.950 0.058 0.000 2.186 164 F HA -0.020 4.513 4.527 0.011 0.000 0.299 164 F C 1.993 177.851 175.800 0.096 0.000 1.090 164 F CA 1.524 59.580 58.000 0.093 0.000 1.307 164 F CB -0.665 38.335 39.000 0.001 0.000 1.019 164 F HN 0.473 nan 8.300 nan 0.000 0.489 165 V N 0.318 120.270 119.914 0.064 0.000 2.282 165 V HA -0.341 3.783 4.120 0.006 0.000 0.249 165 V C 2.141 178.199 176.094 -0.059 0.000 1.057 165 V CA 2.269 64.558 62.300 -0.019 0.000 1.032 165 V CB -0.842 31.007 31.823 0.043 0.000 0.645 165 V HN 0.276 nan 8.190 nan 0.000 0.447 166 D N -0.557 119.843 120.400 0.000 0.000 2.097 166 D HA -0.130 4.513 4.640 0.006 0.000 0.197 166 D C 1.905 178.213 176.300 0.014 0.000 0.984 166 D CA 1.237 55.244 54.000 0.011 0.000 0.826 166 D CB -0.360 40.465 40.800 0.043 0.000 0.973 166 D HN 0.435 nan 8.370 nan 0.000 0.460 167 F N 2.244 122.126 119.950 -0.115 0.000 2.063 167 F HA -0.282 4.248 4.527 0.006 0.000 0.298 167 F C 2.193 177.899 175.800 -0.158 0.000 1.109 167 F CA 1.972 59.892 58.000 -0.133 0.000 1.212 167 F CB -0.651 38.250 39.000 -0.165 0.000 0.973 167 F HN -0.046 nan 8.300 nan 0.000 0.480 168 A N 0.534 122.996 122.820 -0.596 0.000 1.908 168 A HA -0.260 4.064 4.320 0.006 0.000 0.218 168 A C 2.141 179.562 177.584 -0.271 0.000 1.181 168 A CA 2.030 53.765 52.037 -0.505 0.000 0.627 168 A CB -1.088 17.662 19.000 -0.416 0.000 0.818 168 A HN 0.574 nan 8.150 nan 0.000 0.445 169 N N -0.332 118.260 118.700 -0.180 0.000 2.120 169 N HA -0.126 4.618 4.740 0.006 0.000 0.188 169 N C 1.882 177.330 175.510 -0.104 0.000 1.024 169 N CA 1.340 54.327 53.050 -0.104 0.000 0.852 169 N CB -0.429 38.023 38.487 -0.057 0.000 1.003 169 N HN 0.515 nan 8.380 nan 0.000 0.424 170 R N 0.309 120.744 120.500 -0.107 0.000 2.073 170 R HA -0.104 4.240 4.340 0.006 0.000 0.234 170 R C 2.136 178.381 176.300 -0.092 0.000 1.134 170 R CA 0.837 56.898 56.100 -0.065 0.000 0.952 170 R CB -0.626 29.666 30.300 -0.013 0.000 0.850 170 R HN 0.171 nan 8.270 nan 0.000 0.433 171 L N 1.282 122.376 121.223 -0.216 0.000 1.994 171 L HA -0.133 4.211 4.340 0.006 0.000 0.208 171 L C 2.101 178.866 176.870 -0.176 0.000 1.071 171 L CA 1.653 56.365 54.840 -0.213 0.000 0.745 171 L CB -0.372 41.411 42.059 -0.459 0.000 0.892 171 L HN 0.094 nan 8.230 nan 0.000 0.431 172 I N -0.368 120.084 120.570 -0.198 0.000 2.163 172 I HA -0.347 3.826 4.170 0.006 0.000 0.243 172 I C 2.611 178.658 176.117 -0.115 0.000 1.085 172 I CA 1.763 62.961 61.300 -0.170 0.000 1.347 172 I CB -0.531 37.389 38.000 -0.133 0.000 1.044 172 I HN 0.343 nan 8.210 nan 0.000 0.408 173 K N 1.209 121.563 120.400 -0.078 0.000 2.063 173 K HA -0.219 4.105 4.320 0.006 0.000 0.208 173 K C 2.168 178.758 176.600 -0.017 0.000 1.048 173 K CA 1.712 57.974 56.287 -0.042 0.000 0.928 173 K CB -0.119 32.365 32.500 -0.026 0.000 0.713 173 K HN 0.335 nan 8.250 nan 0.000 0.442 174 A N 0.267 123.091 122.820 0.006 0.000 1.968 174 A HA -0.044 4.280 4.320 0.006 0.000 0.217 174 A C 2.153 179.801 177.584 0.106 0.000 1.169 174 A CA 1.125 53.214 52.037 0.086 0.000 0.638 174 A CB -0.267 18.823 19.000 0.150 0.000 0.812 174 A HN 0.167 nan 8.150 nan 0.000 0.446 175 V N 0.032 119.918 119.914 -0.046 0.000 2.323 175 V HA -0.218 3.906 4.120 0.006 0.000 0.244 175 V C 2.329 178.310 176.094 -0.189 0.000 1.041 175 V CA 2.145 64.284 62.300 -0.269 0.000 1.025 175 V CB -0.735 30.791 31.823 -0.495 0.000 0.656 175 V HN 0.617 nan 8.190 nan 0.000 0.451 176 E N 0.242 120.363 120.200 -0.131 0.000 2.204 176 E HA -0.112 4.242 4.350 0.006 0.000 0.194 176 E C 2.172 178.747 176.600 -0.043 0.000 0.989 176 E CA 1.030 57.373 56.400 -0.095 0.000 0.824 176 E CB -0.302 29.349 29.700 -0.082 0.000 0.756 176 E HN 0.638 nan 8.360 nan 0.000 0.477 177 G N 1.064 109.858 108.800 -0.009 0.000 2.813 177 G HA2 -0.104 3.860 3.960 0.006 0.000 0.209 177 G HA3 -0.104 3.860 3.960 0.006 0.000 0.209 177 G C 0.782 175.712 174.900 0.050 0.000 1.150 177 G CA 0.323 45.434 45.100 0.019 0.000 0.785 177 G HN 0.259 nan 8.290 nan 0.000 0.535 178 S N -0.102 115.645 115.700 0.079 0.000 2.641 178 S HA 0.195 4.669 4.470 0.006 0.000 0.261 178 S C 0.443 175.095 174.600 0.087 0.000 1.257 178 S CA -0.319 57.971 58.200 0.150 0.000 0.983 178 S CB 1.137 64.537 63.200 0.332 0.000 0.990 178 S HN -0.006 nan 8.310 nan 0.000 0.572 179 D N 0.174 120.642 120.400 0.115 0.000 2.319 179 D HA 0.240 4.884 4.640 0.006 0.000 0.230 179 D C 0.196 176.532 176.300 0.060 0.000 1.094 179 D CA 0.081 54.124 54.000 0.071 0.000 0.856 179 D CB -0.462 40.380 40.800 0.069 0.000 0.915 179 D HN 0.408 nan 8.370 nan 0.000 0.517 180 L N 2.367 123.619 121.223 0.049 0.000 2.514 180 L HA 0.074 4.418 4.340 0.006 0.000 0.280 180 L C -1.664 175.185 176.870 -0.037 0.000 1.223 180 L CA -1.196 53.634 54.840 -0.016 0.000 0.864 180 L CB -0.069 41.897 42.059 -0.155 0.000 1.118 180 L HN -0.155 nan 8.230 nan 0.000 0.494 181 P HA 0.072 nan 4.420 nan 0.000 0.269 181 P C -2.172 175.091 177.300 -0.062 0.000 1.209 181 P CA -1.346 61.733 63.100 -0.036 0.000 0.776 181 P CB 0.054 31.738 31.700 -0.027 0.000 0.876 182 P HA -0.173 nan 4.420 nan 0.000 0.217 182 P C 1.535 178.790 177.300 -0.076 0.000 1.148 182 P CA 1.698 64.757 63.100 -0.069 0.000 0.828 182 P CB -0.329 31.341 31.700 -0.050 0.000 0.783 183 S N -0.667 114.997 115.700 -0.061 0.000 2.481 183 S HA 0.051 4.524 4.470 0.006 0.000 0.231 183 S C 1.927 176.482 174.600 -0.075 0.000 0.996 183 S CA 0.793 58.958 58.200 -0.059 0.000 0.942 183 S CB -0.956 62.219 63.200 -0.042 0.000 0.768 183 S HN 0.117 nan 8.310 nan 0.000 0.520 184 A N 1.463 124.229 122.820 -0.090 0.000 2.178 184 A HA 0.301 4.625 4.320 0.006 0.000 0.211 184 A C 2.221 179.695 177.584 -0.182 0.000 1.157 184 A CA 0.019 51.987 52.037 -0.114 0.000 0.780 184 A CB -0.276 18.664 19.000 -0.099 0.000 0.828 184 A HN 0.532 nan 8.150 nan 0.000 0.476 185 R N -0.104 120.280 120.500 -0.193 0.000 2.062 185 R HA -0.074 4.270 4.340 0.006 0.000 0.231 185 R C 2.483 178.630 176.300 -0.255 0.000 1.136 185 R CA 1.411 57.355 56.100 -0.260 0.000 0.948 185 R CB -0.427 29.746 30.300 -0.212 0.000 0.845 185 R HN 0.448 nan 8.270 nan 0.000 0.430 186 A N 1.547 124.257 122.820 -0.184 0.000 1.898 186 A HA -0.042 4.282 4.320 0.006 0.000 0.216 186 A C -0.509 176.968 177.584 -0.178 0.000 1.181 186 A CA 0.942 52.876 52.037 -0.173 0.000 0.620 186 A CB -1.254 17.680 19.000 -0.110 0.000 0.819 186 A HN 0.189 nan 8.150 nan 0.000 0.442 187 P HA -0.081 nan 4.420 nan 0.000 0.216 187 P C 1.688 178.898 177.300 -0.150 0.000 1.153 187 P CA 1.125 64.154 63.100 -0.118 0.000 0.848 187 P CB -0.225 31.425 31.700 -0.083 0.000 0.787 188 V N -0.015 119.774 119.914 -0.207 0.000 2.295 188 V HA -0.241 3.883 4.120 0.006 0.000 0.246 188 V C 2.503 178.407 176.094 -0.317 0.000 1.049 188 V CA 1.645 63.789 62.300 -0.259 0.000 1.024 188 V CB -1.104 30.461 31.823 -0.430 0.000 0.648 188 V HN 0.004 nan 8.190 nan 0.000 0.447 189 I N -0.408 119.916 120.570 -0.409 0.000 2.163 189 I HA -0.295 3.879 4.170 0.006 0.000 0.243 189 I C 2.249 177.966 176.117 -0.667 0.000 1.085 189 I CA 1.968 62.928 61.300 -0.567 0.000 1.347 189 I CB -0.340 37.305 38.000 -0.592 0.000 1.044 189 I HN 0.230 nan 8.210 nan 0.000 0.408 190 I N 0.423 120.743 120.570 -0.417 0.000 2.226 190 I HA -0.307 3.867 4.170 0.006 0.000 0.245 190 I C 2.220 178.313 176.117 -0.039 0.000 1.100 190 I CA 1.656 62.829 61.300 -0.212 0.000 1.374 190 I CB -0.456 37.508 38.000 -0.059 0.000 1.057 190 I HN 0.283 nan 8.210 nan 0.000 0.413 191 D N 0.406 120.775 120.400 -0.052 0.000 2.123 191 D HA -0.206 4.438 4.640 0.006 0.000 0.196 191 D C 2.201 178.561 176.300 0.101 0.000 0.992 191 D CA 1.503 55.523 54.000 0.033 0.000 0.833 191 D CB -0.001 40.811 40.800 0.021 0.000 0.954 191 D HN 0.336 nan 8.370 nan 0.000 0.455 192 C N -0.209 119.128 119.300 0.062 0.000 2.440 192 C HA -0.038 4.426 4.460 0.006 0.000 0.278 192 C C 2.384 177.626 174.990 0.420 0.000 1.295 192 C CA -0.116 59.019 59.018 0.196 0.000 1.738 192 C CB -1.370 26.448 27.740 0.131 0.000 1.987 192 C HN 0.344 nan 8.230 nan 0.000 0.492 193 F N 1.700 121.803 119.950 0.255 0.000 2.120 193 F HA -0.130 4.400 4.527 0.005 0.000 0.300 193 F C 2.545 178.525 175.800 0.300 0.000 1.095 193 F CA 1.326 59.563 58.000 0.396 0.000 1.249 193 F CB -1.085 38.134 39.000 0.365 0.000 0.995 193 F HN 0.281 nan 8.300 nan 0.000 0.480 194 R N -0.431 120.306 120.500 0.394 0.000 2.092 194 R HA -0.106 4.238 4.340 0.006 0.000 0.231 194 R C 1.898 178.311 176.300 0.189 0.000 1.119 194 R CA 1.130 57.372 56.100 0.237 0.000 0.970 194 R CB -0.237 30.158 30.300 0.158 0.000 0.864 194 R HN 0.355 nan 8.270 nan 0.000 0.440 195 Q N -0.435 119.484 119.800 0.198 0.000 2.378 195 Q HA 0.090 4.434 4.340 0.006 0.000 0.216 195 Q C 1.004 177.091 176.000 0.145 0.000 0.892 195 Q CA 0.457 56.347 55.803 0.145 0.000 0.931 195 Q CB 0.928 29.743 28.738 0.128 0.000 1.086 195 Q HN 0.177 nan 8.270 nan 0.000 0.528 196 K N 0.224 120.753 120.400 0.215 0.000 2.374 196 K HA 0.288 4.612 4.320 0.006 0.000 0.202 196 K C 0.565 177.127 176.600 -0.063 0.000 1.040 196 K CA 0.001 56.383 56.287 0.157 0.000 1.085 196 K CB 1.317 34.008 32.500 0.317 0.000 0.873 196 K HN -0.105 nan 8.250 nan 0.000 0.539 197 S N 1.718 117.415 115.700 -0.006 0.000 2.624 197 S HA 0.141 4.615 4.470 0.006 0.000 0.263 197 S C 0.485 175.007 174.600 -0.131 0.000 1.287 197 S CA -0.491 57.615 58.200 -0.157 0.000 0.990 197 S CB 0.860 64.158 63.200 0.163 0.000 0.950 197 S HN 0.095 nan 8.310 nan 0.000 0.561 198 Q N 1.042 120.767 119.800 -0.126 0.000 2.428 198 Q HA 0.060 4.404 4.340 0.006 0.000 0.276 198 Q C -1.590 174.390 176.000 -0.034 0.000 1.059 198 Q CA -1.159 54.601 55.803 -0.071 0.000 0.923 198 Q CB -0.223 28.486 28.738 -0.049 0.000 1.283 198 Q HN 0.326 nan 8.270 nan 0.000 0.447 199 P HA -0.182 nan 4.420 nan 0.000 0.216 199 P C 0.736 178.029 177.300 -0.013 0.000 1.150 199 P CA 1.535 64.627 63.100 -0.012 0.000 0.837 199 P CB 0.145 31.839 31.700 -0.011 0.000 0.786 200 D N -0.617 119.770 120.400 -0.022 0.000 2.178 200 D HA -0.137 4.507 4.640 0.006 0.000 0.202 200 D C 1.718 177.992 176.300 -0.043 0.000 0.974 200 D CA 1.136 55.119 54.000 -0.028 0.000 0.841 200 D CB -0.856 39.925 40.800 -0.032 0.000 0.953 200 D HN 0.087 nan 8.370 nan 0.000 0.478 201 I N 1.144 121.680 120.570 -0.056 0.000 2.252 201 I HA -0.185 3.989 4.170 0.006 0.000 0.245 201 I C 2.584 178.673 176.117 -0.047 0.000 1.102 201 I CA 0.791 62.031 61.300 -0.100 0.000 1.385 201 I CB -1.244 36.680 38.000 -0.127 0.000 1.064 201 I HN 0.091 nan 8.210 nan 0.000 0.414 202 Q N 0.130 119.931 119.800 0.002 0.000 2.096 202 Q HA -0.290 4.054 4.340 0.006 0.000 0.204 202 Q C 2.284 178.300 176.000 0.027 0.000 0.982 202 Q CA 1.829 57.654 55.803 0.036 0.000 0.850 202 Q CB -0.160 28.602 28.738 0.040 0.000 0.901 202 Q HN 0.401 nan 8.270 nan 0.000 0.422 203 Q N 0.858 120.665 119.800 0.011 0.000 2.046 203 Q HA -0.101 4.242 4.340 0.006 0.000 0.200 203 Q C 1.874 177.888 176.000 0.023 0.000 0.975 203 Q CA 1.161 56.972 55.803 0.014 0.000 0.836 203 Q CB -0.419 28.322 28.738 0.004 0.000 0.896 203 Q HN 0.388 nan 8.270 nan 0.000 0.428 204 L N -0.309 120.921 121.223 0.011 0.000 1.990 204 L HA -0.234 4.110 4.340 0.006 0.000 0.213 204 L C 2.161 179.104 176.870 0.123 0.000 1.072 204 L CA 1.526 56.392 54.840 0.042 0.000 0.755 204 L CB -0.286 41.752 42.059 -0.034 0.000 0.889 204 L HN 0.335 nan 8.230 nan 0.000 0.432 205 I N -0.896 119.710 120.570 0.060 0.000 2.286 205 I HA -0.335 3.839 4.170 0.006 0.000 0.248 205 I C 2.642 178.769 176.117 0.018 0.000 1.115 205 I CA 1.172 62.501 61.300 0.048 0.000 1.392 205 I CB -0.302 37.731 38.000 0.056 0.000 1.065 205 I HN 0.222 nan 8.210 nan 0.000 0.418 206 R N 0.207 120.725 120.500 0.030 0.000 2.105 206 R HA -0.180 4.164 4.340 0.006 0.000 0.239 206 R C 2.160 178.464 176.300 0.006 0.000 1.135 206 R CA 1.993 58.103 56.100 0.018 0.000 0.967 206 R CB -0.529 29.785 30.300 0.023 0.000 0.861 206 R HN 0.500 nan 8.270 nan 0.000 0.442 207 T N -2.369 112.203 114.554 0.030 0.000 3.148 207 T HA 0.264 4.618 4.350 0.006 0.000 0.253 207 T C 0.456 175.152 174.700 -0.007 0.000 1.134 207 T CA 0.098 62.222 62.100 0.040 0.000 1.051 207 T CB 0.222 69.149 68.868 0.098 0.000 0.959 207 T HN 0.152 nan 8.240 nan 0.000 0.525 208 A N 2.819 125.545 122.820 -0.157 0.000 2.309 208 A HA 0.645 4.969 4.320 0.006 0.000 0.298 208 A C -2.196 175.215 177.584 -0.288 0.000 1.165 208 A CA -1.868 49.870 52.037 -0.498 0.000 0.821 208 A CB 0.067 18.490 19.000 -0.961 0.000 1.102 208 A HN 0.308 nan 8.150 nan 0.000 0.500 209 P HA -0.021 nan 4.420 nan 0.000 0.263 209 P C 0.813 178.041 177.300 -0.120 0.000 1.175 209 P CA 0.476 63.500 63.100 -0.126 0.000 0.761 209 P CB 0.560 32.207 31.700 -0.089 0.000 0.794 210 S N 0.175 115.832 115.700 -0.071 0.000 2.660 210 S HA -0.085 4.389 4.470 0.006 0.000 0.223 210 S C 1.413 175.988 174.600 -0.042 0.000 0.963 210 S CA 0.790 58.958 58.200 -0.053 0.000 0.932 210 S CB -1.196 61.983 63.200 -0.034 0.000 0.775 210 S HN 0.591 nan 8.310 nan 0.000 0.531 211 T N 0.183 114.712 114.554 -0.043 0.000 2.867 211 T HA 0.103 4.457 4.350 0.006 0.000 0.268 211 T C 0.590 175.273 174.700 -0.029 0.000 1.057 211 T CA 0.149 62.232 62.100 -0.029 0.000 1.136 211 T CB -0.716 68.139 68.868 -0.022 0.000 0.874 211 T HN 0.269 nan 8.240 nan 0.000 0.466 212 L N 3.869 125.063 121.223 -0.048 0.000 2.623 212 L HA 0.261 4.605 4.340 0.006 0.000 0.281 212 L C 1.384 178.244 176.870 -0.017 0.000 1.150 212 L CA 0.501 55.318 54.840 -0.038 0.000 0.965 212 L CB -0.221 41.784 42.059 -0.090 0.000 1.303 212 L HN 0.512 nan 8.230 nan 0.000 0.467 213 T N -3.099 111.453 114.554 -0.004 0.000 3.145 213 T HA 0.193 4.547 4.350 0.006 0.000 0.281 213 T C 0.554 175.254 174.700 0.000 0.000 1.003 213 T CA 0.087 62.184 62.100 -0.004 0.000 0.901 213 T CB -0.029 68.832 68.868 -0.013 0.000 1.112 213 T HN 0.475 nan 8.240 nan 0.000 0.535 214 T N -1.027 113.538 114.554 0.019 0.000 2.918 214 T HA 0.573 4.927 4.350 0.006 0.000 0.286 214 T C -2.270 172.472 174.700 0.070 0.000 1.026 214 T CA -1.958 60.155 62.100 0.022 0.000 1.031 214 T CB 2.040 70.921 68.868 0.021 0.000 1.046 214 T HN -0.299 nan 8.240 nan 0.000 0.479 215 P HA 0.008 nan 4.420 nan 0.000 0.216 215 P C 1.815 179.268 177.300 0.256 0.000 1.150 215 P CA 1.308 64.517 63.100 0.182 0.000 0.837 215 P CB -0.320 31.402 31.700 0.036 0.000 0.786 216 G N -0.002 108.885 108.800 0.144 0.000 2.440 216 G HA2 -0.262 3.702 3.960 0.006 0.000 0.218 216 G HA3 -0.262 3.702 3.960 0.006 0.000 0.218 216 G C 1.461 176.442 174.900 0.136 0.000 1.154 216 G CA 0.690 45.867 45.100 0.128 0.000 0.767 216 G HN 0.286 nan 8.290 nan 0.000 0.552 217 E N -0.082 120.190 120.200 0.120 0.000 2.072 217 E HA -0.070 4.283 4.350 0.006 0.000 0.191 217 E C 2.554 179.246 176.600 0.153 0.000 0.985 217 E CA 0.587 57.055 56.400 0.113 0.000 0.801 217 E CB -0.063 29.680 29.700 0.073 0.000 0.750 217 E HN 0.336 nan 8.360 nan 0.000 0.452 218 I N 0.941 121.624 120.570 0.189 0.000 2.252 218 I HA -0.239 3.935 4.170 0.006 0.000 0.245 218 I C 2.412 178.643 176.117 0.189 0.000 1.102 218 I CA 1.236 62.662 61.300 0.211 0.000 1.385 218 I CB -0.820 37.393 38.000 0.355 0.000 1.064 218 I HN 0.157 nan 8.210 nan 0.000 0.414 219 I N 0.984 121.704 120.570 0.250 0.000 2.163 219 I HA -0.342 3.832 4.170 0.006 0.000 0.243 219 I C 2.691 178.893 176.117 0.140 0.000 1.085 219 I CA 1.601 63.048 61.300 0.246 0.000 1.347 219 I CB -0.385 37.762 38.000 0.246 0.000 1.044 219 I HN 0.197 nan 8.210 nan 0.000 0.408 220 K N 0.141 120.621 120.400 0.132 0.000 2.057 220 K HA -0.258 4.066 4.320 0.006 0.000 0.207 220 K C 2.362 179.006 176.600 0.073 0.000 1.049 220 K CA 1.494 57.835 56.287 0.090 0.000 0.931 220 K CB -0.314 32.239 32.500 0.089 0.000 0.714 220 K HN 0.209 nan 8.250 nan 0.000 0.440 221 Y N 0.779 121.067 120.300 -0.020 0.000 2.165 221 Y HA -0.257 4.292 4.550 -0.002 0.000 0.286 221 Y C 1.787 177.622 175.900 -0.109 0.000 1.155 221 Y CA 1.598 59.667 58.100 -0.051 0.000 1.164 221 Y CB -0.125 38.310 38.460 -0.042 0.000 0.978 221 Y HN -0.132 nan 8.280 nan 0.000 0.513 222 V N 0.173 120.024 119.914 -0.104 0.000 2.323 222 V HA -0.305 3.819 4.120 0.006 0.000 0.244 222 V C 2.389 178.339 176.094 -0.240 0.000 1.041 222 V CA 1.978 64.095 62.300 -0.305 0.000 1.025 222 V CB -0.777 30.624 31.823 -0.704 0.000 0.656 222 V HN 0.411 nan 8.190 nan 0.000 0.451 223 L N -0.036 121.111 121.223 -0.126 0.000 2.042 223 L HA -0.202 4.142 4.340 0.006 0.000 0.210 223 L C 2.287 179.101 176.870 -0.093 0.000 1.076 223 L CA 1.541 56.342 54.840 -0.066 0.000 0.749 223 L CB -0.929 41.133 42.059 0.004 0.000 0.893 223 L HN 0.325 nan 8.230 nan 0.000 0.432 224 D N 0.075 120.403 120.400 -0.120 0.000 2.265 224 D HA -0.082 4.562 4.640 0.006 0.000 0.208 224 D C 1.093 177.292 176.300 -0.168 0.000 0.977 224 D CA 1.016 54.937 54.000 -0.132 0.000 0.871 224 D CB 0.015 40.731 40.800 -0.140 0.000 0.925 224 D HN 0.351 nan 8.370 nan 0.000 0.485 225 R N 0.000 120.368 120.500 -0.220 0.000 2.786 225 R HA 0.000 4.344 4.340 0.006 0.000 0.208 225 R CA 0.000 55.985 56.100 -0.191 0.000 0.921 225 R CB 0.000 30.147 30.300 -0.255 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535