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 3ds4_1_B DATA FIRST_RESID 149 DATA SEQUENCE SILDIRQGPK EPFRDYVDRF YKTLRAEQAS QEVKNWMTET LLVQNANPDC DATA SEQUENCE KTILKALGPG ATSEEMMTAC QGVGG 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 149 S HA 0.000 nan 4.470 nan 0.000 0.000 149 S C 0.000 174.536 174.600 -0.107 0.000 0.000 149 S CA 0.000 58.162 58.200 -0.064 0.000 0.000 149 S CB 0.000 63.176 63.200 -0.040 0.000 0.000 150 I N 3.247 123.719 120.570 -0.163 0.000 2.394 150 I HA 0.030 4.186 4.170 -0.023 0.000 0.251 150 I C 1.900 177.914 176.117 -0.171 0.000 1.136 150 I CA 1.449 62.574 61.300 -0.292 0.000 1.425 150 I CB -0.349 37.405 38.000 -0.409 0.000 1.079 150 I HN 0.728 nan 8.210 nan 0.000 0.425 151 L N 0.019 121.197 121.223 -0.075 0.000 2.129 151 L HA -0.227 4.099 4.340 -0.023 0.000 0.212 151 L C 1.432 178.317 176.870 0.026 0.000 1.087 151 L CA 1.352 56.189 54.840 -0.006 0.000 0.757 151 L CB -0.789 41.270 42.059 -0.000 0.000 0.896 151 L HN 0.285 nan 8.230 nan 0.000 0.434 152 D N -0.476 119.929 120.400 0.008 0.000 2.369 152 D HA 0.122 4.748 4.640 -0.023 0.000 0.211 152 D C 0.726 177.060 176.300 0.056 0.000 1.077 152 D CA 0.100 54.117 54.000 0.027 0.000 0.842 152 D CB 0.616 41.422 40.800 0.009 0.000 0.947 152 D HN 0.112 nan 8.370 nan 0.000 0.509 153 I N 2.464 123.076 120.570 0.069 0.000 2.494 153 I HA 0.068 4.224 4.170 -0.023 0.000 0.289 153 I C 0.619 176.930 176.117 0.324 0.000 1.106 153 I CA 0.446 61.841 61.300 0.157 0.000 1.369 153 I CB -0.379 37.675 38.000 0.090 0.000 1.410 153 I HN -0.304 nan 8.210 nan 0.000 0.523 154 R N 4.622 125.265 120.500 0.238 0.000 2.686 154 R HA 0.345 4.671 4.340 -0.023 0.000 0.283 154 R C -0.365 175.898 176.300 -0.062 0.000 0.978 154 R CA -0.894 55.270 56.100 0.107 0.000 0.897 154 R CB 2.502 32.822 30.300 0.032 0.000 1.192 154 R HN 0.528 nan 8.270 nan 0.000 0.457 155 Q N 1.147 120.636 119.800 -0.517 0.000 2.304 155 Q HA 0.203 4.529 4.340 -0.023 0.000 0.260 155 Q C 0.016 175.882 176.000 -0.224 0.000 0.965 155 Q CA -0.179 55.265 55.803 -0.599 0.000 0.898 155 Q CB 1.100 29.202 28.738 -1.061 0.000 1.196 155 Q HN 0.828 nan 8.270 nan 0.000 0.402 156 G N 3.971 112.710 108.800 -0.102 0.000 2.594 156 G HA2 0.121 4.067 3.960 -0.023 0.000 0.243 156 G HA3 0.121 4.067 3.960 -0.023 0.000 0.243 156 G C -1.647 173.223 174.900 -0.051 0.000 1.229 156 G CA -1.006 44.064 45.100 -0.051 0.000 0.843 156 G HN 0.651 nan 8.290 nan 0.000 0.578 157 P HA -0.051 nan 4.420 nan 0.000 0.220 157 P C 0.760 178.051 177.300 -0.015 0.000 1.148 157 P CA 1.330 64.413 63.100 -0.028 0.000 0.803 157 P CB 0.367 32.055 31.700 -0.020 0.000 0.782 158 K N -0.379 120.018 120.400 -0.005 0.000 2.564 158 K HA 0.147 4.453 4.320 -0.023 0.000 0.205 158 K C 0.338 176.951 176.600 0.021 0.000 1.053 158 K CA -0.221 56.071 56.287 0.008 0.000 1.072 158 K CB 0.842 33.346 32.500 0.007 0.000 0.822 158 K HN 0.183 nan 8.250 nan 0.000 0.497 159 E N 2.977 123.190 120.200 0.021 0.000 2.290 159 E HA 0.106 4.442 4.350 -0.023 0.000 0.277 159 E C -2.460 174.188 176.600 0.080 0.000 1.035 159 E CA -2.126 54.301 56.400 0.044 0.000 0.873 159 E CB 0.651 30.375 29.700 0.039 0.000 1.029 159 E HN -0.135 nan 8.360 nan 0.000 0.419 160 P HA -0.091 nan 4.420 nan 0.000 0.264 160 P C -0.163 177.254 177.300 0.196 0.000 1.183 160 P CA 0.188 63.363 63.100 0.125 0.000 0.763 160 P CB 0.279 32.033 31.700 0.090 0.000 0.807 161 F N 4.310 124.310 119.950 0.083 0.000 2.161 161 F HA -0.199 4.314 4.527 -0.024 0.000 0.300 161 F C 2.346 178.231 175.800 0.142 0.000 1.089 161 F CA 1.597 59.683 58.000 0.144 0.000 1.282 161 F CB -0.168 38.892 39.000 0.099 0.000 1.010 161 F HN 0.249 nan 8.300 nan 0.000 0.485 162 R N 0.222 120.796 120.500 0.124 0.000 2.081 162 R HA -0.172 4.154 4.340 -0.023 0.000 0.235 162 R C 1.871 178.145 176.300 -0.044 0.000 1.131 162 R CA 2.021 58.119 56.100 -0.004 0.000 0.960 162 R CB -0.475 29.853 30.300 0.047 0.000 0.856 162 R HN 0.230 nan 8.270 nan 0.000 0.436 163 D N -0.539 119.873 120.400 0.021 0.000 2.117 163 D HA -0.201 4.425 4.640 -0.023 0.000 0.197 163 D C 1.555 177.880 176.300 0.040 0.000 0.987 163 D CA 1.147 55.166 54.000 0.031 0.000 0.829 163 D CB -0.436 40.399 40.800 0.058 0.000 0.961 163 D HN 0.317 nan 8.370 nan 0.000 0.460 164 Y N 1.680 121.922 120.300 -0.096 0.000 2.163 164 Y HA -0.183 4.353 4.550 -0.023 0.000 0.288 164 Y C 2.107 177.929 175.900 -0.129 0.000 1.136 164 Y CA 1.023 59.060 58.100 -0.105 0.000 1.147 164 Y CB -0.548 37.835 38.460 -0.129 0.000 0.987 164 Y HN -0.195 nan 8.280 nan 0.000 0.509 165 V N 0.982 120.544 119.914 -0.587 0.000 2.343 165 V HA -0.283 3.823 4.120 -0.023 0.000 0.247 165 V C 2.082 178.106 176.094 -0.116 0.000 1.051 165 V CA 2.180 64.152 62.300 -0.547 0.000 1.036 165 V CB -0.738 30.747 31.823 -0.564 0.000 0.654 165 V HN 0.370 nan 8.190 nan 0.000 0.451 166 D N -0.020 120.322 120.400 -0.097 0.000 2.123 166 D HA -0.146 4.480 4.640 -0.023 0.000 0.196 166 D C 2.430 178.746 176.300 0.027 0.000 0.992 166 D CA 1.231 55.223 54.000 -0.014 0.000 0.833 166 D CB -0.268 40.516 40.800 -0.026 0.000 0.954 166 D HN 0.384 nan 8.370 nan 0.000 0.455 167 R N -0.552 119.950 120.500 0.004 0.000 2.096 167 R HA -0.101 4.225 4.340 -0.023 0.000 0.235 167 R C 2.325 178.627 176.300 0.002 0.000 1.127 167 R CA 0.632 56.742 56.100 0.017 0.000 0.968 167 R CB -0.477 29.854 30.300 0.051 0.000 0.861 167 R HN 0.209 nan 8.270 nan 0.000 0.440 168 F N 0.309 120.135 119.950 -0.208 0.000 2.075 168 F HA -0.249 4.263 4.527 -0.025 0.000 0.297 168 F C 1.830 177.504 175.800 -0.210 0.000 1.113 168 F CA 1.535 59.372 58.000 -0.271 0.000 1.218 168 F CB -0.268 38.429 39.000 -0.505 0.000 0.984 168 F HN -0.071 nan 8.300 nan 0.000 0.472 169 Y N 0.451 120.781 120.300 0.050 0.000 2.224 169 Y HA -0.215 4.322 4.550 -0.022 0.000 0.289 169 Y C 2.518 178.381 175.900 -0.062 0.000 1.146 169 Y CA 1.907 60.007 58.100 0.001 0.000 1.182 169 Y CB -0.607 37.856 38.460 0.004 0.000 0.983 169 Y HN 0.036 nan 8.280 nan 0.000 0.524 170 K N -0.383 120.062 120.400 0.075 0.000 2.026 170 K HA -0.169 4.137 4.320 -0.023 0.000 0.208 170 K C 1.918 178.488 176.600 -0.049 0.000 1.048 170 K CA 1.935 58.230 56.287 0.014 0.000 0.929 170 K CB -0.240 32.264 32.500 0.007 0.000 0.713 170 K HN 0.172 nan 8.250 nan 0.000 0.439 171 T N 1.628 116.114 114.554 -0.113 0.000 2.788 171 T HA -0.121 4.215 4.350 -0.023 0.000 0.268 171 T C 1.563 176.144 174.700 -0.197 0.000 1.044 171 T CA 0.885 62.886 62.100 -0.165 0.000 1.139 171 T CB -0.123 68.607 68.868 -0.230 0.000 0.867 171 T HN 0.091 nan 8.240 nan 0.000 0.454 172 L N 1.389 122.457 121.223 -0.258 0.000 2.191 172 L HA 0.005 4.331 4.340 -0.023 0.000 0.212 172 L C 2.368 179.173 176.870 -0.109 0.000 1.103 172 L CA 1.453 56.151 54.840 -0.237 0.000 0.769 172 L CB -0.568 41.312 42.059 -0.297 0.000 0.908 172 L HN 0.148 nan 8.230 nan 0.000 0.438 173 R N -0.890 119.574 120.500 -0.060 0.000 2.096 173 R HA -0.143 4.183 4.340 -0.023 0.000 0.240 173 R C 1.802 178.084 176.300 -0.030 0.000 1.139 173 R CA 1.570 57.657 56.100 -0.022 0.000 0.952 173 R CB -0.534 29.762 30.300 -0.005 0.000 0.854 173 R HN 0.429 nan 8.270 nan 0.000 0.436 174 A N 0.563 123.356 122.820 -0.045 0.000 2.348 174 A HA 0.053 4.359 4.320 -0.023 0.000 0.224 174 A C 0.135 177.690 177.584 -0.047 0.000 1.227 174 A CA -0.350 51.664 52.037 -0.038 0.000 0.885 174 A CB 0.231 19.210 19.000 -0.035 0.000 0.933 174 A HN 0.106 nan 8.150 nan 0.000 0.506 175 E N 1.221 121.381 120.200 -0.067 0.000 2.344 175 E HA 0.178 4.514 4.350 -0.023 0.000 0.270 175 E C -0.235 176.341 176.600 -0.040 0.000 1.021 175 E CA 0.102 56.461 56.400 -0.069 0.000 0.887 175 E CB 0.241 29.875 29.700 -0.111 0.000 0.997 175 E HN 0.459 nan 8.360 nan 0.000 0.429 176 Q N 2.427 122.210 119.800 -0.027 0.000 2.344 176 Q HA 0.499 4.826 4.340 -0.023 0.000 0.253 176 Q C -0.940 175.059 176.000 -0.002 0.000 1.050 176 Q CA -0.236 55.559 55.803 -0.012 0.000 0.912 176 Q CB 0.977 29.709 28.738 -0.009 0.000 1.258 176 Q HN 0.525 nan 8.270 nan 0.000 0.443 177 A N 1.675 124.498 122.820 0.004 0.000 2.599 177 A HA 0.491 4.797 4.320 -0.023 0.000 0.294 177 A C -0.415 177.183 177.584 0.023 0.000 1.055 177 A CA -0.842 51.208 52.037 0.021 0.000 0.683 177 A CB 0.912 19.934 19.000 0.037 0.000 1.278 177 A HN 0.660 nan 8.150 nan 0.000 0.412 178 S N 0.481 116.198 115.700 0.028 0.000 2.573 178 S HA 0.218 4.674 4.470 -0.023 0.000 0.277 178 S C 0.924 175.549 174.600 0.042 0.000 1.346 178 S CA 0.732 58.948 58.200 0.027 0.000 1.034 178 S CB 0.980 64.190 63.200 0.018 0.000 0.879 178 S HN 0.954 nan 8.310 nan 0.000 0.528 179 Q N 0.833 120.656 119.800 0.038 0.000 2.170 179 Q HA -0.148 4.178 4.340 -0.023 0.000 0.203 179 Q C 2.012 178.054 176.000 0.071 0.000 0.976 179 Q CA 2.221 58.054 55.803 0.051 0.000 0.858 179 Q CB -0.465 28.300 28.738 0.045 0.000 0.907 179 Q HN 0.953 nan 8.270 nan 0.000 0.433 180 E N -1.222 119.014 120.200 0.061 0.000 2.058 180 E HA -0.178 4.158 4.350 -0.023 0.000 0.194 180 E C 1.744 178.423 176.600 0.132 0.000 0.997 180 E CA 1.594 58.037 56.400 0.071 0.000 0.801 180 E CB 0.015 29.730 29.700 0.024 0.000 0.746 180 E HN 0.277 nan 8.360 nan 0.000 0.450 181 V N 1.227 121.219 119.914 0.129 0.000 2.358 181 V HA -0.232 3.874 4.120 -0.023 0.000 0.246 181 V C 2.261 178.540 176.094 0.309 0.000 1.047 181 V CA 1.865 64.323 62.300 0.263 0.000 1.035 181 V CB -0.383 31.548 31.823 0.181 0.000 0.658 181 V HN 0.244 nan 8.190 nan 0.000 0.452 182 K N 0.157 120.652 120.400 0.158 0.000 2.032 182 K HA -0.194 4.112 4.320 -0.023 0.000 0.209 182 K C 2.046 178.708 176.600 0.102 0.000 1.048 182 K CA 1.730 58.071 56.287 0.090 0.000 0.927 182 K CB -0.354 32.169 32.500 0.037 0.000 0.712 182 K HN 0.421 nan 8.250 nan 0.000 0.441 183 N N 0.411 119.192 118.700 0.135 0.000 2.120 183 N HA -0.196 4.530 4.740 -0.023 0.000 0.188 183 N C 1.360 176.973 175.510 0.172 0.000 1.024 183 N CA 1.134 54.266 53.050 0.137 0.000 0.852 183 N CB -0.504 38.063 38.487 0.134 0.000 1.003 183 N HN 0.361 nan 8.380 nan 0.000 0.424 184 W N 1.677 122.994 121.300 0.028 0.000 2.363 184 W HA -0.030 4.631 4.660 0.002 0.000 0.296 184 W C 2.080 178.622 176.519 0.039 0.000 1.212 184 W CA 1.191 58.553 57.345 0.029 0.000 1.260 184 W CB -0.341 29.134 29.460 0.024 0.000 1.131 184 W HN -0.029 nan 8.180 nan 0.000 0.530 185 M N 0.306 119.832 119.600 -0.123 0.000 2.108 185 M HA -0.209 4.257 4.480 -0.023 0.000 0.261 185 M C 2.266 178.483 176.300 -0.138 0.000 1.066 185 M CA 2.639 57.790 55.300 -0.248 0.000 1.107 185 M CB -1.037 31.551 32.600 -0.019 0.000 1.356 185 M HN 0.207 nan 8.290 nan 0.000 0.406 186 T N -2.306 112.204 114.554 -0.073 0.000 2.962 186 T HA -0.076 4.260 4.350 -0.023 0.000 0.270 186 T C 1.409 176.013 174.700 -0.160 0.000 1.088 186 T CA 1.171 63.170 62.100 -0.168 0.000 1.127 186 T CB -0.270 68.547 68.868 -0.086 0.000 0.883 186 T HN 0.477 nan 8.240 nan 0.000 0.493 187 E N 0.580 120.708 120.200 -0.120 0.000 2.340 187 E HA 0.038 4.374 4.350 -0.023 0.000 0.194 187 E C 2.141 178.659 176.600 -0.136 0.000 0.996 187 E CA 1.224 57.576 56.400 -0.080 0.000 0.869 187 E CB 0.374 30.077 29.700 0.005 0.000 0.835 187 E HN 0.840 nan 8.360 nan 0.000 0.493 188 T N -1.406 112.985 114.554 -0.271 0.000 3.330 188 T HA 0.011 4.347 4.350 -0.023 0.000 0.240 188 T C 1.734 176.279 174.700 -0.258 0.000 0.988 188 T CA -0.280 61.650 62.100 -0.284 0.000 1.253 188 T CB -0.563 68.031 68.868 -0.455 0.000 1.163 188 T HN 0.011 nan 8.240 nan 0.000 0.382 189 L N 1.504 122.523 121.223 -0.339 0.000 2.079 189 L HA 0.165 4.491 4.340 -0.023 0.000 0.210 189 L C 2.330 179.129 176.870 -0.118 0.000 1.081 189 L CA 1.612 56.354 54.840 -0.163 0.000 0.752 189 L CB -1.135 40.872 42.059 -0.086 0.000 0.896 189 L HN 0.388 nan 8.230 nan 0.000 0.433 190 L N -1.368 119.628 121.223 -0.378 0.000 2.079 190 L HA -0.167 4.160 4.340 -0.023 0.000 0.210 190 L C 2.310 179.110 176.870 -0.118 0.000 1.081 190 L CA 1.833 56.286 54.840 -0.644 0.000 0.752 190 L CB -0.587 40.879 42.059 -0.989 0.000 0.896 190 L HN 0.135 nan 8.230 nan 0.000 0.433 191 V N -0.724 119.144 119.914 -0.077 0.000 2.323 191 V HA -0.292 3.814 4.120 -0.023 0.000 0.244 191 V C 2.519 178.621 176.094 0.014 0.000 1.041 191 V CA 1.826 64.133 62.300 0.011 0.000 1.025 191 V CB -0.645 31.166 31.823 -0.019 0.000 0.656 191 V HN 0.597 nan 8.190 nan 0.000 0.451 192 Q N 0.399 120.190 119.800 -0.014 0.000 2.181 192 Q HA -0.206 4.121 4.340 -0.023 0.000 0.205 192 Q C 1.615 177.625 176.000 0.017 0.000 0.980 192 Q CA 1.867 57.669 55.803 -0.003 0.000 0.862 192 Q CB -0.060 28.670 28.738 -0.014 0.000 0.905 192 Q HN 0.613 nan 8.270 nan 0.000 0.429 193 N N -0.381 118.353 118.700 0.058 0.000 2.280 193 N HA 0.195 4.921 4.740 -0.023 0.000 0.192 193 N C -0.783 174.686 175.510 -0.067 0.000 1.109 193 N CA 0.561 53.652 53.050 0.068 0.000 0.855 193 N CB 0.435 39.048 38.487 0.211 0.000 0.974 193 N HN 0.272 nan 8.380 nan 0.000 0.482 194 A N 1.054 123.847 122.820 -0.046 0.000 2.366 194 A HA 0.303 4.609 4.320 -0.023 0.000 0.249 194 A C 0.654 178.148 177.584 -0.151 0.000 1.084 194 A CA -0.576 51.364 52.037 -0.161 0.000 0.794 194 A CB 0.094 19.156 19.000 0.104 0.000 1.034 194 A HN 0.421 nan 8.150 nan 0.000 0.491 195 N N 0.816 119.417 118.700 -0.165 0.000 2.354 195 N HA 0.239 4.965 4.740 -0.023 0.000 0.246 195 N C -2.424 173.049 175.510 -0.062 0.000 1.285 195 N CA -1.473 51.514 53.050 -0.105 0.000 0.925 195 N CB -0.320 38.111 38.487 -0.093 0.000 1.174 195 N HN 0.160 nan 8.380 nan 0.000 0.478 196 P HA -0.115 nan 4.420 nan 0.000 0.215 196 P C 0.386 177.661 177.300 -0.042 0.000 1.153 196 P CA 1.359 64.436 63.100 -0.039 0.000 0.853 196 P CB 0.144 31.825 31.700 -0.032 0.000 0.788 197 D N -1.265 119.110 120.400 -0.042 0.000 2.117 197 D HA -0.109 4.517 4.640 -0.023 0.000 0.198 197 D C 1.984 178.242 176.300 -0.071 0.000 0.982 197 D CA 1.038 55.010 54.000 -0.047 0.000 0.828 197 D CB -0.800 39.977 40.800 -0.038 0.000 0.967 197 D HN 0.166 nan 8.370 nan 0.000 0.464 198 C N 0.811 120.063 119.300 -0.080 0.000 2.466 198 C HA -0.028 4.418 4.460 -0.023 0.000 0.278 198 C C 2.578 177.490 174.990 -0.130 0.000 1.288 198 C CA 0.075 59.005 59.018 -0.147 0.000 1.722 198 C CB -0.506 27.151 27.740 -0.137 0.000 2.017 198 C HN 0.340 nan 8.230 nan 0.000 0.488 199 K N 0.699 121.057 120.400 -0.070 0.000 2.063 199 K HA -0.174 4.132 4.320 -0.023 0.000 0.208 199 K C 1.901 178.468 176.600 -0.055 0.000 1.048 199 K CA 1.842 58.100 56.287 -0.049 0.000 0.928 199 K CB -0.261 32.220 32.500 -0.033 0.000 0.713 199 K HN 0.438 nan 8.250 nan 0.000 0.442 200 T N 1.446 115.967 114.554 -0.055 0.000 2.665 200 T HA -0.166 4.170 4.350 -0.023 0.000 0.268 200 T C 1.804 176.468 174.700 -0.059 0.000 1.035 200 T CA 1.727 63.798 62.100 -0.048 0.000 1.151 200 T CB -0.177 68.665 68.868 -0.043 0.000 0.862 200 T HN 0.198 nan 8.240 nan 0.000 0.438 201 I N 0.509 121.029 120.570 -0.083 0.000 2.202 201 I HA -0.112 4.044 4.170 -0.023 0.000 0.242 201 I C 2.255 178.315 176.117 -0.095 0.000 1.091 201 I CA 1.119 62.362 61.300 -0.096 0.000 1.368 201 I CB -0.383 37.537 38.000 -0.134 0.000 1.058 201 I HN 0.185 nan 8.210 nan 0.000 0.410 202 L N 0.294 121.449 121.223 -0.113 0.000 2.079 202 L HA -0.214 4.112 4.340 -0.023 0.000 0.210 202 L C 2.564 179.404 176.870 -0.049 0.000 1.081 202 L CA 1.181 55.968 54.840 -0.088 0.000 0.752 202 L CB -0.683 41.330 42.059 -0.078 0.000 0.896 202 L HN 0.174 nan 8.230 nan 0.000 0.433 203 K N 0.270 120.646 120.400 -0.041 0.000 2.147 203 K HA -0.083 4.223 4.320 -0.023 0.000 0.205 203 K C 2.123 178.709 176.600 -0.023 0.000 1.049 203 K CA 1.361 57.633 56.287 -0.026 0.000 0.936 203 K CB -0.292 32.195 32.500 -0.022 0.000 0.722 203 K HN 0.298 nan 8.250 nan 0.000 0.446 204 A N 1.142 123.943 122.820 -0.031 0.000 2.066 204 A HA -0.044 4.262 4.320 -0.023 0.000 0.218 204 A C 2.144 179.715 177.584 -0.023 0.000 1.157 204 A CA 0.738 52.759 52.037 -0.026 0.000 0.670 204 A CB -0.433 18.548 19.000 -0.031 0.000 0.804 204 A HN 0.166 nan 8.150 nan 0.000 0.453 205 L N -1.059 120.147 121.223 -0.027 0.000 2.201 205 L HA 0.119 4.446 4.340 -0.023 0.000 0.212 205 L C 1.359 178.224 176.870 -0.008 0.000 1.105 205 L CA 0.598 55.425 54.840 -0.020 0.000 0.775 205 L CB -1.086 40.958 42.059 -0.024 0.000 0.913 205 L HN 0.611 nan 8.230 nan 0.000 0.440 206 G N -0.314 108.482 108.800 -0.006 0.000 2.692 206 G HA2 -0.125 3.821 3.960 -0.023 0.000 0.686 206 G HA3 -0.125 3.821 3.960 -0.023 0.000 0.686 206 G C -2.737 172.169 174.900 0.010 0.000 1.243 206 G CA -1.226 43.876 45.100 0.002 0.000 0.782 206 G HN -0.026 nan 8.290 nan 0.000 0.625 207 P HA 0.414 nan 4.420 nan 0.000 0.265 207 P C 1.159 178.478 177.300 0.031 0.000 1.193 207 P CA 1.909 65.026 63.100 0.028 0.000 0.765 207 P CB 0.825 32.546 31.700 0.036 0.000 0.823 208 G N 1.465 110.288 108.800 0.039 0.000 2.218 208 G HA2 -0.115 3.831 3.960 -0.023 0.000 0.216 208 G HA3 -0.115 3.831 3.960 -0.023 0.000 0.216 208 G C 0.393 175.313 174.900 0.035 0.000 0.994 208 G CA -0.098 45.026 45.100 0.041 0.000 0.637 208 G HN 0.838 nan 8.290 nan 0.000 0.505 209 A N 1.252 124.088 122.820 0.026 0.000 2.520 209 A HA 0.598 4.904 4.320 -0.023 0.000 0.245 209 A C 1.019 178.622 177.584 0.032 0.000 1.072 209 A CA 1.496 53.547 52.037 0.023 0.000 0.761 209 A CB 0.021 19.028 19.000 0.012 0.000 1.004 209 A HN 1.788 nan 8.150 nan 0.000 0.499 210 T N -0.271 114.306 114.554 0.038 0.000 2.927 210 T HA 0.419 4.755 4.350 -0.023 0.000 0.281 210 T C 1.368 176.107 174.700 0.065 0.000 0.998 210 T CA 0.015 62.146 62.100 0.052 0.000 1.019 210 T CB 1.177 70.076 68.868 0.052 0.000 1.061 210 T HN 1.217 nan 8.240 nan 0.000 0.518 211 S N 0.281 116.034 115.700 0.088 0.000 2.419 211 S HA -0.148 4.308 4.470 -0.023 0.000 0.233 211 S C 1.569 176.228 174.600 0.098 0.000 1.016 211 S CA 0.682 58.952 58.200 0.117 0.000 0.974 211 S CB -0.613 62.697 63.200 0.183 0.000 0.786 211 S HN 0.739 nan 8.310 nan 0.000 0.492 212 E N 1.723 121.958 120.200 0.058 0.000 2.051 212 E HA -0.145 4.191 4.350 -0.023 0.000 0.192 212 E C 2.116 178.744 176.600 0.047 0.000 0.991 212 E CA 1.482 57.904 56.400 0.037 0.000 0.799 212 E CB -0.374 29.337 29.700 0.018 0.000 0.748 212 E HN 0.772 nan 8.360 nan 0.000 0.449 213 E N 0.381 120.607 120.200 0.042 0.000 2.077 213 E HA -0.118 4.218 4.350 -0.023 0.000 0.193 213 E C 2.200 178.815 176.600 0.026 0.000 0.989 213 E CA 1.023 57.439 56.400 0.027 0.000 0.800 213 E CB -0.128 29.583 29.700 0.019 0.000 0.746 213 E HN 0.208 nan 8.360 nan 0.000 0.452 214 M N -0.206 119.429 119.600 0.058 0.000 2.117 214 M HA -0.185 4.281 4.480 -0.023 0.000 0.262 214 M C 2.409 178.761 176.300 0.086 0.000 1.065 214 M CA 1.180 56.511 55.300 0.052 0.000 1.114 214 M CB -0.225 32.487 32.600 0.187 0.000 1.361 214 M HN 0.162 nan 8.290 nan 0.000 0.408 215 M N 0.503 120.242 119.600 0.232 0.000 2.080 215 M HA -0.145 4.321 4.480 -0.023 0.000 0.260 215 M C 2.042 178.407 176.300 0.108 0.000 1.068 215 M CA 2.040 57.499 55.300 0.265 0.000 1.109 215 M CB -0.698 32.003 32.600 0.169 0.000 1.342 215 M HN 0.148 nan 8.290 nan 0.000 0.405 216 T N 0.504 115.088 114.554 0.050 0.000 2.720 216 T HA -0.126 4.210 4.350 -0.023 0.000 0.268 216 T C 1.775 176.464 174.700 -0.018 0.000 1.037 216 T CA 1.743 63.852 62.100 0.016 0.000 1.144 216 T CB -0.743 68.130 68.868 0.008 0.000 0.864 216 T HN 0.560 nan 8.240 nan 0.000 0.444 217 A N -0.208 122.579 122.820 -0.053 0.000 1.968 217 A HA -0.015 4.291 4.320 -0.023 0.000 0.217 217 A C 2.389 179.880 177.584 -0.156 0.000 1.169 217 A CA 1.161 53.139 52.037 -0.098 0.000 0.638 217 A CB -0.644 18.287 19.000 -0.115 0.000 0.812 217 A HN 0.632 nan 8.150 nan 0.000 0.446 218 C N -0.840 118.315 119.300 -0.242 0.000 3.230 218 C HA 0.122 4.568 4.460 -0.023 0.000 0.300 218 C C 2.549 177.476 174.990 -0.105 0.000 1.292 218 C CA 0.274 59.074 59.018 -0.362 0.000 1.707 218 C CB -0.519 26.567 27.740 -1.090 0.000 2.181 218 C HN 0.849 nan 8.230 nan 0.000 0.655 219 Q N 1.360 121.190 119.800 0.051 0.000 2.181 219 Q HA -0.087 4.239 4.340 -0.023 0.000 0.205 219 Q C 1.834 177.882 176.000 0.080 0.000 0.980 219 Q CA 2.201 58.093 55.803 0.148 0.000 0.862 219 Q CB -0.482 28.335 28.738 0.132 0.000 0.905 219 Q HN 0.558 nan 8.270 nan 0.000 0.429 220 G N 0.914 109.731 108.800 0.029 0.000 2.985 220 G HA2 0.165 4.111 3.960 -0.023 0.000 0.209 220 G HA3 0.165 4.111 3.960 -0.023 0.000 0.209 220 G C 0.284 175.189 174.900 0.008 0.000 1.165 220 G CA -0.237 44.873 45.100 0.017 0.000 0.776 220 G HN 0.157 nan 8.290 nan 0.000 0.541 221 V N 1.065 120.979 119.914 -0.001 0.000 2.540 221 V HA 0.421 4.527 4.120 -0.023 0.000 0.297 221 V C 1.610 177.713 176.094 0.015 0.000 1.024 221 V CA 1.379 63.674 62.300 -0.008 0.000 1.105 221 V CB 0.436 32.238 31.823 -0.035 0.000 0.938 221 V HN 0.712 nan 8.190 nan 0.000 0.482 222 G N 3.350 112.154 108.800 0.007 0.000 2.159 222 G HA2 0.091 4.037 3.960 -0.023 0.000 0.256 222 G HA3 0.091 4.037 3.960 -0.023 0.000 0.256 222 G C 0.875 175.784 174.900 0.015 0.000 0.977 222 G CA 0.160 45.268 45.100 0.012 0.000 0.652 222 G HN 2.338 nan 8.290 nan 0.000 0.531 223 G N 0.000 108.808 108.800 0.013 0.000 5.446 223 G HA2 0.000 3.946 3.960 -0.023 0.000 0.244 223 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 223 G CA 0.000 45.108 45.100 0.013 0.000 0.502 223 G HN 0.000 nan 8.290 nan 0.000 0.925