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 3ds3_1_B DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FAKTLRAEQA SQEVKNWMTE TLLVQNANPD DATA SEQUENCE CKTILKALGP GATLEEMMTA CQG 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 148 T HA 0.000 nan 4.350 nan 0.000 0.000 148 T C 0.000 174.678 174.700 -0.037 0.000 0.000 148 T CA 0.000 62.084 62.100 -0.027 0.000 0.000 148 T CB 0.000 68.856 68.868 -0.021 0.000 0.000 149 S N 1.462 117.146 115.700 -0.027 0.000 2.523 149 S HA 0.401 4.871 4.470 -0.001 0.000 0.275 149 S C 1.278 175.848 174.600 -0.049 0.000 1.281 149 S CA -0.553 57.627 58.200 -0.032 0.000 1.050 149 S CB 0.527 63.719 63.200 -0.013 0.000 0.937 149 S HN 0.309 nan 8.310 nan 0.000 0.492 150 I N 5.842 126.359 120.570 -0.089 0.000 2.530 150 I HA -0.116 4.054 4.170 -0.001 0.000 0.257 150 I C 1.547 177.634 176.117 -0.051 0.000 1.179 150 I CA 1.497 62.708 61.300 -0.149 0.000 1.440 150 I CB -0.206 37.644 38.000 -0.250 0.000 1.087 150 I HN 0.799 nan 8.210 nan 0.000 0.440 151 L N -0.157 121.056 121.223 -0.016 0.000 2.291 151 L HA -0.108 4.231 4.340 -0.001 0.000 0.214 151 L C 1.355 178.252 176.870 0.046 0.000 1.120 151 L CA 0.806 55.658 54.840 0.021 0.000 0.799 151 L CB -0.628 41.440 42.059 0.014 0.000 0.925 151 L HN 0.231 nan 8.230 nan 0.000 0.446 152 D N -0.205 120.217 120.400 0.037 0.000 2.360 152 D HA 0.092 4.731 4.640 -0.001 0.000 0.210 152 D C 0.791 177.137 176.300 0.077 0.000 1.047 152 D CA 0.153 54.180 54.000 0.046 0.000 0.854 152 D CB 0.475 41.291 40.800 0.026 0.000 0.936 152 D HN 0.105 nan 8.370 nan 0.000 0.514 153 I N 2.883 123.518 120.570 0.108 0.000 2.574 153 I HA 0.019 4.189 4.170 -0.001 0.000 0.291 153 I C 0.589 176.892 176.117 0.310 0.000 1.131 153 I CA 0.444 61.859 61.300 0.192 0.000 1.352 153 I CB -0.772 37.348 38.000 0.201 0.000 1.431 153 I HN -0.278 nan 8.210 nan 0.000 0.543 154 R N 4.916 125.548 120.500 0.220 0.000 2.621 154 R HA 0.390 4.730 4.340 -0.001 0.000 0.292 154 R C -0.302 175.981 176.300 -0.029 0.000 0.969 154 R CA -0.903 55.260 56.100 0.105 0.000 0.887 154 R CB 2.370 32.687 30.300 0.029 0.000 1.180 154 R HN 0.509 nan 8.270 nan 0.000 0.450 155 Q N 1.214 120.760 119.800 -0.424 0.000 2.304 155 Q HA 0.233 4.573 4.340 -0.001 0.000 0.260 155 Q C -0.055 175.823 176.000 -0.204 0.000 0.965 155 Q CA -0.216 55.291 55.803 -0.493 0.000 0.898 155 Q CB 1.197 29.335 28.738 -0.999 0.000 1.196 155 Q HN 0.826 nan 8.270 nan 0.000 0.402 156 G N 3.877 112.621 108.800 -0.093 0.000 2.569 156 G HA2 0.198 4.158 3.960 -0.001 0.000 0.249 156 G HA3 0.198 4.158 3.960 -0.001 0.000 0.249 156 G C -1.955 172.913 174.900 -0.053 0.000 1.216 156 G CA -1.148 43.921 45.100 -0.051 0.000 0.845 156 G HN 0.607 nan 8.290 nan 0.000 0.568 157 P HA -0.036 nan 4.420 nan 0.000 0.216 157 P C 1.326 178.615 177.300 -0.018 0.000 1.150 157 P CA 1.411 64.491 63.100 -0.032 0.000 0.837 157 P CB 0.249 31.934 31.700 -0.024 0.000 0.786 158 K N -0.878 119.517 120.400 -0.009 0.000 2.353 158 K HA 0.075 4.394 4.320 -0.001 0.000 0.195 158 K C 0.709 177.317 176.600 0.013 0.000 1.031 158 K CA -0.125 56.163 56.287 0.002 0.000 1.079 158 K CB 0.270 32.772 32.500 0.003 0.000 0.857 158 K HN 0.219 nan 8.250 nan 0.000 0.535 159 E N 3.159 123.367 120.200 0.012 0.000 2.351 159 E HA 0.056 4.406 4.350 -0.001 0.000 0.266 159 E C -2.435 174.202 176.600 0.060 0.000 1.031 159 E CA -2.239 54.180 56.400 0.032 0.000 0.911 159 E CB 0.537 30.255 29.700 0.030 0.000 0.986 159 E HN -0.146 nan 8.360 nan 0.000 0.446 160 P HA -0.091 nan 4.420 nan 0.000 0.264 160 P C -0.084 177.315 177.300 0.165 0.000 1.183 160 P CA 0.123 63.287 63.100 0.106 0.000 0.763 160 P CB 0.285 32.032 31.700 0.077 0.000 0.807 161 F N 5.258 125.243 119.950 0.059 0.000 2.091 161 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 161 F C 2.103 177.976 175.800 0.123 0.000 1.103 161 F CA 1.772 59.838 58.000 0.111 0.000 1.228 161 F CB -0.260 38.781 39.000 0.068 0.000 0.984 161 F HN 0.272 nan 8.300 nan 0.000 0.477 162 R N -0.398 120.131 120.500 0.049 0.000 2.152 162 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 162 R C 1.559 177.804 176.300 -0.092 0.000 1.117 162 R CA 1.610 57.666 56.100 -0.074 0.000 0.981 162 R CB -0.967 29.351 30.300 0.031 0.000 0.870 162 R HN 0.218 nan 8.270 nan 0.000 0.451 163 D N 0.531 120.920 120.400 -0.018 0.000 2.117 163 D HA -0.165 4.475 4.640 -0.001 0.000 0.198 163 D C 1.640 177.938 176.300 -0.003 0.000 0.982 163 D CA 1.079 55.079 54.000 0.000 0.000 0.828 163 D CB -0.372 40.450 40.800 0.038 0.000 0.967 163 D HN 0.268 nan 8.370 nan 0.000 0.464 164 Y N 1.659 121.875 120.300 -0.140 0.000 2.145 164 Y HA -0.197 4.353 4.550 -0.001 0.000 0.286 164 Y C 2.047 177.837 175.900 -0.185 0.000 1.145 164 Y CA 1.130 59.142 58.100 -0.145 0.000 1.148 164 Y CB -0.537 37.832 38.460 -0.151 0.000 0.981 164 Y HN -0.188 nan 8.280 nan 0.000 0.507 165 V N 0.937 120.464 119.914 -0.644 0.000 2.594 165 V HA -0.269 3.850 4.120 -0.001 0.000 0.253 165 V C 2.056 177.978 176.094 -0.286 0.000 1.069 165 V CA 2.136 64.046 62.300 -0.650 0.000 1.082 165 V CB -0.928 30.492 31.823 -0.672 0.000 0.680 165 V HN 0.476 nan 8.190 nan 0.000 0.469 166 D N 0.270 120.550 120.400 -0.201 0.000 2.084 166 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 166 D C 2.387 178.639 176.300 -0.081 0.000 0.985 166 D CA 1.404 55.341 54.000 -0.105 0.000 0.826 166 D CB -0.082 40.676 40.800 -0.070 0.000 0.978 166 D HN 0.325 nan 8.370 nan 0.000 0.456 167 R N -0.802 119.654 120.500 -0.074 0.000 2.081 167 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 167 R C 2.341 178.601 176.300 -0.067 0.000 1.131 167 R CA 1.106 57.178 56.100 -0.046 0.000 0.960 167 R CB -0.647 29.656 30.300 0.005 0.000 0.856 167 R HN 0.288 nan 8.270 nan 0.000 0.436 168 F N 1.590 121.367 119.950 -0.288 0.000 2.069 168 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 168 F C 2.408 178.087 175.800 -0.202 0.000 1.113 168 F CA 1.650 59.470 58.000 -0.301 0.000 1.214 168 F CB -0.335 38.341 39.000 -0.541 0.000 0.978 168 F HN -0.002 nan 8.300 nan 0.000 0.474 169 A N -0.087 122.718 122.820 -0.025 0.000 1.933 169 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 169 A C 2.171 179.681 177.584 -0.123 0.000 1.175 169 A CA 1.844 53.846 52.037 -0.059 0.000 0.628 169 A CB -0.600 18.391 19.000 -0.015 0.000 0.814 169 A HN 0.488 nan 8.150 nan 0.000 0.444 170 K N -1.023 119.309 120.400 -0.112 0.000 2.243 170 K HA -0.007 4.312 4.320 -0.001 0.000 0.201 170 K C 1.899 178.427 176.600 -0.120 0.000 1.051 170 K CA 1.360 57.590 56.287 -0.095 0.000 0.970 170 K CB -0.130 32.330 32.500 -0.067 0.000 0.755 170 K HN 0.449 nan 8.250 nan 0.000 0.465 171 T N 1.845 116.297 114.554 -0.169 0.000 2.812 171 T HA -0.098 4.252 4.350 -0.001 0.000 0.264 171 T C 1.685 176.255 174.700 -0.217 0.000 1.042 171 T CA 0.769 62.760 62.100 -0.181 0.000 1.140 171 T CB -0.123 68.618 68.868 -0.211 0.000 0.870 171 T HN 0.052 nan 8.240 nan 0.000 0.445 172 L N 2.312 123.341 121.223 -0.323 0.000 2.093 172 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 172 L C 2.482 179.254 176.870 -0.164 0.000 1.085 172 L CA 1.610 56.267 54.840 -0.304 0.000 0.755 172 L CB -0.528 41.267 42.059 -0.441 0.000 0.904 172 L HN 0.251 nan 8.230 nan 0.000 0.435 173 R N -0.233 120.189 120.500 -0.131 0.000 2.092 173 R HA 0.015 4.355 4.340 -0.001 0.000 0.231 173 R C 1.895 178.156 176.300 -0.066 0.000 1.119 173 R CA 1.342 57.395 56.100 -0.079 0.000 0.970 173 R CB -1.082 29.181 30.300 -0.062 0.000 0.864 173 R HN 0.285 nan 8.270 nan 0.000 0.440 174 A N 0.846 123.622 122.820 -0.074 0.000 2.238 174 A HA 0.020 4.340 4.320 -0.001 0.000 0.208 174 A C 0.444 177.994 177.584 -0.058 0.000 1.177 174 A CA -0.064 51.938 52.037 -0.057 0.000 0.804 174 A CB -0.188 18.779 19.000 -0.054 0.000 0.823 174 A HN 0.429 nan 8.150 nan 0.000 0.482 175 E N 1.171 121.326 120.200 -0.075 0.000 2.373 175 E HA 0.159 4.509 4.350 -0.001 0.000 0.267 175 E C -0.265 176.311 176.600 -0.041 0.000 1.032 175 E CA -0.117 56.243 56.400 -0.066 0.000 0.889 175 E CB 0.398 30.040 29.700 -0.096 0.000 0.984 175 E HN 0.366 nan 8.360 nan 0.000 0.425 176 Q N 2.292 122.076 119.800 -0.026 0.000 2.406 176 Q HA 0.555 4.895 4.340 -0.001 0.000 0.242 176 Q C -0.906 175.094 176.000 -0.001 0.000 1.036 176 Q CA -0.467 55.328 55.803 -0.013 0.000 0.904 176 Q CB 1.210 29.942 28.738 -0.009 0.000 1.244 176 Q HN 0.521 nan 8.270 nan 0.000 0.478 177 A N 1.670 124.492 122.820 0.004 0.000 2.586 177 A HA 0.571 4.890 4.320 -0.001 0.000 0.291 177 A C -0.277 177.321 177.584 0.023 0.000 1.062 177 A CA -0.518 51.532 52.037 0.021 0.000 0.666 177 A CB 0.915 19.937 19.000 0.038 0.000 1.281 177 A HN 0.631 nan 8.150 nan 0.000 0.421 178 S N -0.129 115.591 115.700 0.032 0.000 2.617 178 S HA 0.197 4.667 4.470 -0.001 0.000 0.259 178 S C 0.661 175.284 174.600 0.039 0.000 1.301 178 S CA 0.373 58.590 58.200 0.028 0.000 0.984 178 S CB 0.591 63.805 63.200 0.023 0.000 0.954 178 S HN 0.642 nan 8.310 nan 0.000 0.572 179 Q N 0.446 120.265 119.800 0.033 0.000 2.083 179 Q HA -0.072 4.268 4.340 -0.001 0.000 0.198 179 Q C 2.153 178.191 176.000 0.062 0.000 0.969 179 Q CA 1.383 57.210 55.803 0.040 0.000 0.838 179 Q CB -0.434 28.321 28.738 0.029 0.000 0.900 179 Q HN 0.805 nan 8.270 nan 0.000 0.436 180 E N 0.061 120.295 120.200 0.057 0.000 2.070 180 E HA -0.158 4.192 4.350 -0.001 0.000 0.197 180 E C 2.134 178.820 176.600 0.144 0.000 1.004 180 E CA 1.367 57.811 56.400 0.073 0.000 0.805 180 E CB 0.061 29.778 29.700 0.028 0.000 0.744 180 E HN 0.119 nan 8.360 nan 0.000 0.451 181 V N 1.611 121.615 119.914 0.150 0.000 2.343 181 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 181 V C 2.222 178.489 176.094 0.288 0.000 1.051 181 V CA 1.766 64.238 62.300 0.286 0.000 1.036 181 V CB -0.399 31.554 31.823 0.216 0.000 0.654 181 V HN 0.216 nan 8.190 nan 0.000 0.451 182 K N 0.071 120.563 120.400 0.154 0.000 2.057 182 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 182 K C 2.069 178.740 176.600 0.118 0.000 1.049 182 K CA 1.452 57.797 56.287 0.096 0.000 0.931 182 K CB -0.359 32.167 32.500 0.045 0.000 0.714 182 K HN 0.445 nan 8.250 nan 0.000 0.440 183 N N 0.498 119.281 118.700 0.139 0.000 2.069 183 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 183 N C 1.488 177.113 175.510 0.192 0.000 1.031 183 N CA 1.209 54.345 53.050 0.143 0.000 0.852 183 N CB -0.389 38.176 38.487 0.131 0.000 1.018 183 N HN 0.356 nan 8.380 nan 0.000 0.423 184 W N 1.694 123.023 121.300 0.047 0.000 2.388 184 W HA 0.063 4.723 4.660 -0.001 0.000 0.294 184 W C 2.170 178.733 176.519 0.074 0.000 1.212 184 W CA 0.917 58.292 57.345 0.050 0.000 1.271 184 W CB -0.340 29.142 29.460 0.037 0.000 1.126 184 W HN -0.049 nan 8.180 nan 0.000 0.535 185 M N -0.037 119.493 119.600 -0.116 0.000 2.159 185 M HA -0.191 4.289 4.480 -0.001 0.000 0.263 185 M C 1.877 178.173 176.300 -0.006 0.000 1.063 185 M CA 2.225 57.375 55.300 -0.249 0.000 1.110 185 M CB -0.791 31.760 32.600 -0.080 0.000 1.374 185 M HN -0.130 nan 8.290 nan 0.000 0.411 186 T N -0.078 114.536 114.554 0.100 0.000 2.777 186 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 186 T C 1.508 176.214 174.700 0.011 0.000 1.040 186 T CA 1.267 63.462 62.100 0.158 0.000 1.141 186 T CB -0.225 68.735 68.868 0.153 0.000 0.868 186 T HN 0.445 nan 8.240 nan 0.000 0.444 187 E N 0.065 120.263 120.200 -0.002 0.000 2.347 187 E HA -0.018 4.332 4.350 -0.001 0.000 0.196 187 E C 1.939 178.496 176.600 -0.072 0.000 1.008 187 E CA 0.855 57.250 56.400 -0.009 0.000 0.852 187 E CB 0.134 29.872 29.700 0.064 0.000 0.783 187 E HN 0.342 nan 8.360 nan 0.000 0.505 188 T N -0.310 114.133 114.554 -0.185 0.000 3.286 188 T HA 0.138 4.487 4.350 -0.001 0.000 0.237 188 T C 1.723 176.324 174.700 -0.165 0.000 0.969 188 T CA -0.104 61.857 62.100 -0.233 0.000 1.298 188 T CB -0.046 68.493 68.868 -0.549 0.000 1.053 188 T HN -0.026 nan 8.240 nan 0.000 0.402 189 L N 1.354 122.482 121.223 -0.159 0.000 2.093 189 L HA -0.009 4.331 4.340 -0.001 0.000 0.208 189 L C 2.416 179.254 176.870 -0.054 0.000 1.085 189 L CA 0.729 55.550 54.840 -0.032 0.000 0.755 189 L CB -0.475 41.653 42.059 0.115 0.000 0.904 189 L HN 0.201 nan 8.230 nan 0.000 0.435 190 L N -0.359 120.690 121.223 -0.291 0.000 2.012 190 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 190 L C 2.335 179.145 176.870 -0.100 0.000 1.073 190 L CA 1.852 56.333 54.840 -0.599 0.000 0.748 190 L CB -0.406 41.160 42.059 -0.822 0.000 0.891 190 L HN -0.026 nan 8.230 nan 0.000 0.431 191 V N -0.756 119.119 119.914 -0.066 0.000 2.379 191 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 191 V C 2.492 178.584 176.094 -0.003 0.000 1.044 191 V CA 1.825 64.124 62.300 -0.003 0.000 1.036 191 V CB -0.809 31.001 31.823 -0.021 0.000 0.664 191 V HN 0.605 nan 8.190 nan 0.000 0.453 192 Q N 0.240 120.029 119.800 -0.018 0.000 2.230 192 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 192 Q C 1.492 177.491 176.000 -0.001 0.000 0.963 192 Q CA 1.224 57.019 55.803 -0.013 0.000 0.866 192 Q CB 0.069 28.794 28.738 -0.023 0.000 0.931 192 Q HN 0.625 nan 8.270 nan 0.000 0.452 193 N N -0.260 118.457 118.700 0.030 0.000 2.280 193 N HA 0.155 4.895 4.740 -0.001 0.000 0.192 193 N C -0.366 175.067 175.510 -0.129 0.000 1.109 193 N CA 0.410 53.477 53.050 0.029 0.000 0.855 193 N CB 0.490 39.076 38.487 0.165 0.000 0.974 193 N HN 0.171 nan 8.380 nan 0.000 0.482 194 A N 1.207 123.949 122.820 -0.131 0.000 2.327 194 A HA 0.313 4.633 4.320 -0.001 0.000 0.255 194 A C 0.604 178.069 177.584 -0.199 0.000 1.099 194 A CA -0.523 51.346 52.037 -0.279 0.000 0.801 194 A CB 0.041 19.032 19.000 -0.016 0.000 1.062 194 A HN 0.409 nan 8.150 nan 0.000 0.496 195 N N 0.395 118.980 118.700 -0.191 0.000 2.424 195 N HA 0.285 5.025 4.740 -0.001 0.000 0.257 195 N C -2.391 173.072 175.510 -0.078 0.000 1.250 195 N CA -1.525 51.454 53.050 -0.118 0.000 0.946 195 N CB -0.323 38.104 38.487 -0.100 0.000 1.175 195 N HN 0.160 nan 8.380 nan 0.000 0.477 196 P HA -0.216 nan 4.420 nan 0.000 0.218 196 P C 0.399 177.667 177.300 -0.052 0.000 1.165 196 P CA 1.762 64.833 63.100 -0.049 0.000 0.922 196 P CB 0.061 31.738 31.700 -0.039 0.000 0.794 197 D N -1.473 118.895 120.400 -0.053 0.000 2.117 197 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 197 D C 2.059 178.309 176.300 -0.083 0.000 0.987 197 D CA 0.980 54.945 54.000 -0.059 0.000 0.829 197 D CB -1.147 39.623 40.800 -0.050 0.000 0.961 197 D HN 0.157 nan 8.370 nan 0.000 0.460 198 C N 0.639 119.883 119.300 -0.093 0.000 2.446 198 C HA -0.017 4.442 4.460 -0.001 0.000 0.279 198 C C 2.473 177.383 174.990 -0.132 0.000 1.366 198 C CA 0.064 58.991 59.018 -0.152 0.000 1.763 198 C CB -0.541 27.130 27.740 -0.115 0.000 1.929 198 C HN 0.320 nan 8.230 nan 0.000 0.509 199 K N 0.661 121.012 120.400 -0.081 0.000 2.031 199 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 199 K C 1.937 178.498 176.600 -0.064 0.000 1.049 199 K CA 1.668 57.919 56.287 -0.060 0.000 0.939 199 K CB -0.218 32.254 32.500 -0.047 0.000 0.717 199 K HN 0.395 nan 8.250 nan 0.000 0.438 200 T N 1.622 116.138 114.554 -0.063 0.000 2.684 200 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 200 T C 1.816 176.475 174.700 -0.068 0.000 1.036 200 T CA 1.732 63.798 62.100 -0.056 0.000 1.148 200 T CB -0.210 68.628 68.868 -0.050 0.000 0.863 200 T HN 0.191 nan 8.240 nan 0.000 0.436 201 I N 0.206 120.720 120.570 -0.095 0.000 2.315 201 I HA -0.116 4.054 4.170 -0.001 0.000 0.248 201 I C 2.057 178.103 176.117 -0.117 0.000 1.117 201 I CA 0.828 62.061 61.300 -0.112 0.000 1.404 201 I CB -0.320 37.588 38.000 -0.153 0.000 1.071 201 I HN 0.141 nan 8.210 nan 0.000 0.419 202 L N 0.464 121.608 121.223 -0.131 0.000 2.023 202 L HA -0.145 4.195 4.340 -0.001 0.000 0.205 202 L C 2.434 179.268 176.870 -0.059 0.000 1.073 202 L CA 1.696 56.472 54.840 -0.106 0.000 0.745 202 L CB -0.848 41.154 42.059 -0.096 0.000 0.900 202 L HN 0.057 nan 8.230 nan 0.000 0.435 203 K N -0.185 120.186 120.400 -0.048 0.000 2.160 203 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 203 K C 2.064 178.647 176.600 -0.029 0.000 1.047 203 K CA 1.427 57.696 56.287 -0.030 0.000 0.930 203 K CB -0.562 31.923 32.500 -0.026 0.000 0.720 203 K HN 0.348 nan 8.250 nan 0.000 0.450 204 A N 1.223 124.019 122.820 -0.039 0.000 1.969 204 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 204 A C 2.246 179.811 177.584 -0.031 0.000 1.169 204 A CA 0.929 52.946 52.037 -0.034 0.000 0.635 204 A CB -0.397 18.578 19.000 -0.041 0.000 0.810 204 A HN 0.153 nan 8.150 nan 0.000 0.445 205 L N -1.423 119.777 121.223 -0.038 0.000 2.072 205 L HA 0.215 4.555 4.340 -0.001 0.000 0.205 205 L C 1.338 178.197 176.870 -0.018 0.000 1.079 205 L CA 0.739 55.560 54.840 -0.031 0.000 0.752 205 L CB -0.689 41.346 42.059 -0.041 0.000 0.906 205 L HN 0.632 nan 8.230 nan 0.000 0.436 206 G N -1.151 107.640 108.800 -0.015 0.000 2.587 206 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.686 206 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.686 206 G C -2.217 172.684 174.900 0.002 0.000 1.236 206 G CA -0.359 44.738 45.100 -0.005 0.000 0.820 206 G HN -0.039 nan 8.290 nan 0.000 0.645 207 P HA -0.054 nan 4.420 nan 0.000 0.221 207 P C 1.649 178.961 177.300 0.020 0.000 1.145 207 P CA 1.945 65.056 63.100 0.019 0.000 0.795 207 P CB -0.104 31.613 31.700 0.028 0.000 0.775 208 G N -0.527 108.282 108.800 0.015 0.000 2.985 208 G HA2 0.261 4.220 3.960 -0.001 0.000 0.209 208 G HA3 0.261 4.220 3.960 -0.001 0.000 0.209 208 G C 0.713 175.620 174.900 0.012 0.000 1.165 208 G CA 0.255 45.365 45.100 0.015 0.000 0.776 208 G HN 0.496 nan 8.290 nan 0.000 0.541 209 A N 0.699 123.524 122.820 0.009 0.000 2.466 209 A HA 0.523 4.843 4.320 -0.001 0.000 0.238 209 A C 0.951 178.544 177.584 0.015 0.000 1.074 209 A CA 0.651 52.692 52.037 0.006 0.000 0.774 209 A CB 0.093 19.092 19.000 -0.002 0.000 1.015 209 A HN 0.562 nan 8.150 nan 0.000 0.498 210 T N -0.006 114.557 114.554 0.016 0.000 2.943 210 T HA 0.414 4.763 4.350 -0.001 0.000 0.284 210 T C 0.947 175.667 174.700 0.034 0.000 1.015 210 T CA -0.450 61.664 62.100 0.023 0.000 1.042 210 T CB 0.923 69.803 68.868 0.020 0.000 1.055 210 T HN 0.679 nan 8.240 nan 0.000 0.500 211 L N 0.716 121.964 121.223 0.042 0.000 2.079 211 L HA -0.000 4.340 4.340 -0.001 0.000 0.210 211 L C 2.468 179.381 176.870 0.071 0.000 1.081 211 L CA 1.894 56.772 54.840 0.063 0.000 0.752 211 L CB -1.096 40.993 42.059 0.049 0.000 0.896 211 L HN 0.805 nan 8.230 nan 0.000 0.433 212 E N 0.003 120.231 120.200 0.047 0.000 2.072 212 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 212 E C 2.106 178.727 176.600 0.035 0.000 0.985 212 E CA 1.139 57.565 56.400 0.043 0.000 0.801 212 E CB -0.009 29.708 29.700 0.029 0.000 0.750 212 E HN 0.623 nan 8.360 nan 0.000 0.452 213 E N -0.141 120.073 120.200 0.022 0.000 2.058 213 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 213 E C 2.215 178.811 176.600 -0.007 0.000 0.997 213 E CA 1.441 57.844 56.400 0.005 0.000 0.801 213 E CB -0.164 29.536 29.700 -0.001 0.000 0.746 213 E HN 0.285 nan 8.360 nan 0.000 0.450 214 M N -0.172 119.432 119.600 0.008 0.000 2.117 214 M HA -0.176 4.304 4.480 -0.001 0.000 0.262 214 M C 2.411 178.703 176.300 -0.014 0.000 1.065 214 M CA 1.185 56.468 55.300 -0.029 0.000 1.114 214 M CB -0.213 32.425 32.600 0.063 0.000 1.361 214 M HN 0.154 nan 8.290 nan 0.000 0.408 215 M N -0.280 119.389 119.600 0.115 0.000 2.067 215 M HA -0.148 4.331 4.480 -0.001 0.000 0.260 215 M C 2.217 178.557 176.300 0.067 0.000 1.069 215 M CA 1.914 57.310 55.300 0.160 0.000 1.117 215 M CB -1.435 31.244 32.600 0.131 0.000 1.334 215 M HN 0.300 nan 8.290 nan 0.000 0.407 216 T N 1.086 115.657 114.554 0.029 0.000 2.708 216 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 216 T C 1.934 176.622 174.700 -0.019 0.000 1.037 216 T CA 1.618 63.723 62.100 0.009 0.000 1.146 216 T CB -0.444 68.427 68.868 0.004 0.000 0.865 216 T HN 0.483 nan 8.240 nan 0.000 0.435 217 A N 0.535 123.326 122.820 -0.048 0.000 1.908 217 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 217 A C 2.450 179.972 177.584 -0.103 0.000 1.181 217 A CA 1.446 53.437 52.037 -0.077 0.000 0.627 217 A CB -1.114 17.825 19.000 -0.101 0.000 0.818 217 A HN 0.635 nan 8.150 nan 0.000 0.445 218 C N -0.299 118.912 119.300 -0.149 0.000 2.697 218 C HA 0.197 4.657 4.460 -0.001 0.000 0.267 218 C C 1.202 176.175 174.990 -0.028 0.000 1.278 218 C CA -0.377 58.537 59.018 -0.173 0.000 1.708 218 C CB -1.733 25.719 27.740 -0.480 0.000 1.860 218 C HN 0.658 nan 8.230 nan 0.000 0.589 219 Q N 1.145 120.946 119.800 0.001 0.000 2.276 219 Q HA 0.445 4.784 4.340 -0.001 0.000 0.267 219 Q C 0.360 176.370 176.000 0.016 0.000 1.135 219 Q CA 0.864 56.687 55.803 0.033 0.000 0.910 219 Q CB -0.101 28.655 28.738 0.030 0.000 1.271 219 Q HN 0.651 nan 8.270 nan 0.000 0.417 220 G N 0.000 108.816 108.800 0.027 0.000 5.446 220 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 220 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 220 G CA 0.000 45.109 45.100 0.015 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925