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 3dtj_1_C DATA FIRST_RESID 149 DATA SEQUENCE SILDIRQGPK EPFRDYVDRF YKTLRAEQAS QEVKNWMTAT LLVQNANPDC DATA SEQUENCE KTILKALGPG ATLEEMMTAC QGV 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 0.000 174.559 174.600 -0.068 0.000 0.000 149 S CA 0.000 58.174 58.200 -0.043 0.000 0.000 149 S CB 0.000 63.171 63.200 -0.048 0.000 0.000 150 I N 2.459 122.963 120.570 -0.110 0.000 2.830 150 I HA 0.264 4.433 4.170 -0.001 0.000 0.263 150 I C 1.506 177.577 176.117 -0.077 0.000 1.230 150 I CA 0.852 62.035 61.300 -0.194 0.000 1.480 150 I CB -0.051 37.752 38.000 -0.329 0.000 1.095 150 I HN 0.420 nan 8.210 nan 0.000 0.455 151 L N 0.206 121.415 121.223 -0.023 0.000 2.376 151 L HA -0.085 4.255 4.340 -0.001 0.000 0.219 151 L C 1.483 178.379 176.870 0.043 0.000 1.133 151 L CA 1.551 56.410 54.840 0.031 0.000 0.816 151 L CB -0.785 41.285 42.059 0.019 0.000 0.933 151 L HN 0.241 nan 8.230 nan 0.000 0.449 152 D N -0.912 119.501 120.400 0.022 0.000 2.350 152 D HA 0.098 4.738 4.640 -0.001 0.000 0.213 152 D C 0.468 176.802 176.300 0.057 0.000 1.031 152 D CA 0.242 54.260 54.000 0.030 0.000 0.861 152 D CB 0.395 41.202 40.800 0.010 0.000 0.926 152 D HN 0.132 nan 8.370 nan 0.000 0.520 153 I N 2.498 123.118 120.570 0.083 0.000 2.278 153 I HA 0.165 4.334 4.170 -0.001 0.000 0.296 153 I C 0.556 176.851 176.117 0.296 0.000 1.121 153 I CA -0.006 61.397 61.300 0.170 0.000 1.267 153 I CB -0.241 37.846 38.000 0.145 0.000 1.447 153 I HN -0.338 nan 8.210 nan 0.000 0.509 154 R N 4.098 124.712 120.500 0.190 0.000 2.711 154 R HA 0.406 4.746 4.340 -0.001 0.000 0.284 154 R C -0.142 176.144 176.300 -0.023 0.000 0.968 154 R CA -0.893 55.257 56.100 0.084 0.000 0.924 154 R CB 2.361 32.677 30.300 0.026 0.000 1.162 154 R HN 0.509 nan 8.270 nan 0.000 0.465 155 Q N 0.877 120.449 119.800 -0.381 0.000 2.304 155 Q HA 0.187 4.527 4.340 -0.001 0.000 0.260 155 Q C -0.032 175.874 176.000 -0.157 0.000 0.965 155 Q CA -0.228 55.311 55.803 -0.440 0.000 0.898 155 Q CB 1.185 29.394 28.738 -0.882 0.000 1.196 155 Q HN 0.822 nan 8.270 nan 0.000 0.402 156 G N 4.076 112.844 108.800 -0.053 0.000 2.554 156 G HA2 0.095 4.055 3.960 -0.001 0.000 0.238 156 G HA3 0.095 4.055 3.960 -0.001 0.000 0.238 156 G C -1.900 172.984 174.900 -0.026 0.000 1.259 156 G CA -1.045 44.043 45.100 -0.021 0.000 0.843 156 G HN 0.631 nan 8.290 nan 0.000 0.582 157 P HA -0.021 nan 4.420 nan 0.000 0.221 157 P C 1.296 178.593 177.300 -0.006 0.000 1.145 157 P CA 1.154 64.244 63.100 -0.017 0.000 0.795 157 P CB 0.347 32.041 31.700 -0.011 0.000 0.775 158 K N -1.340 119.062 120.400 0.005 0.000 2.517 158 K HA 0.107 4.427 4.320 -0.001 0.000 0.210 158 K C 0.180 176.798 176.600 0.030 0.000 1.166 158 K CA -0.071 56.225 56.287 0.015 0.000 1.030 158 K CB 0.560 33.069 32.500 0.014 0.000 0.974 158 K HN 0.205 nan 8.250 nan 0.000 0.585 159 E N 2.861 123.081 120.200 0.033 0.000 2.558 159 E HA -0.010 4.340 4.350 -0.001 0.000 0.255 159 E C -2.422 174.229 176.600 0.085 0.000 0.968 159 E CA -1.485 54.948 56.400 0.055 0.000 0.939 159 E CB 0.572 30.308 29.700 0.060 0.000 0.921 159 E HN -0.122 nan 8.360 nan 0.000 0.477 160 P HA -0.064 nan 4.420 nan 0.000 0.267 160 P C 0.038 177.452 177.300 0.190 0.000 1.209 160 P CA 0.023 63.199 63.100 0.127 0.000 0.763 160 P CB 0.275 32.032 31.700 0.096 0.000 0.816 161 F N 4.799 124.801 119.950 0.086 0.000 2.101 161 F HA -0.316 4.210 4.527 -0.001 0.000 0.298 161 F C 2.318 178.216 175.800 0.163 0.000 1.076 161 F CA 1.989 60.078 58.000 0.148 0.000 1.248 161 F CB -0.255 38.806 39.000 0.102 0.000 0.999 161 F HN 0.291 nan 8.300 nan 0.000 0.488 162 R N 0.133 120.686 120.500 0.088 0.000 2.105 162 R HA -0.167 4.173 4.340 -0.001 0.000 0.239 162 R C 1.898 178.170 176.300 -0.047 0.000 1.135 162 R CA 2.012 58.101 56.100 -0.018 0.000 0.967 162 R CB -0.429 29.907 30.300 0.059 0.000 0.861 162 R HN 0.311 nan 8.270 nan 0.000 0.442 163 D N -0.730 119.679 120.400 0.016 0.000 2.194 163 D HA -0.160 4.480 4.640 -0.001 0.000 0.204 163 D C 1.507 177.831 176.300 0.040 0.000 0.964 163 D CA 0.820 54.838 54.000 0.030 0.000 0.846 163 D CB -0.268 40.565 40.800 0.056 0.000 0.962 163 D HN 0.301 nan 8.370 nan 0.000 0.490 164 Y N 1.942 122.185 120.300 -0.096 0.000 2.274 164 Y HA -0.178 4.371 4.550 -0.000 0.000 0.290 164 Y C 1.995 177.807 175.900 -0.148 0.000 1.145 164 Y CA 0.872 58.906 58.100 -0.111 0.000 1.203 164 Y CB -0.362 38.022 38.460 -0.127 0.000 0.984 164 Y HN -0.235 nan 8.280 nan 0.000 0.533 165 V N 0.862 120.475 119.914 -0.502 0.000 2.358 165 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 165 V C 2.101 178.166 176.094 -0.050 0.000 1.047 165 V CA 2.106 64.146 62.300 -0.435 0.000 1.035 165 V CB -0.670 30.927 31.823 -0.378 0.000 0.658 165 V HN 0.381 nan 8.190 nan 0.000 0.452 166 D N 0.257 120.639 120.400 -0.030 0.000 2.123 166 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 166 D C 2.340 178.659 176.300 0.031 0.000 0.992 166 D CA 1.409 55.429 54.000 0.034 0.000 0.833 166 D CB -0.269 40.540 40.800 0.015 0.000 0.954 166 D HN 0.445 nan 8.370 nan 0.000 0.455 167 R N -0.341 120.156 120.500 -0.005 0.000 2.075 167 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 167 R C 2.384 178.659 176.300 -0.042 0.000 1.126 167 R CA 0.506 56.605 56.100 -0.002 0.000 0.963 167 R CB -0.565 29.757 30.300 0.038 0.000 0.858 167 R HN 0.162 nan 8.270 nan 0.000 0.435 168 F N 0.767 120.533 119.950 -0.308 0.000 2.043 168 F HA -0.295 4.231 4.527 -0.001 0.000 0.297 168 F C 1.854 177.428 175.800 -0.378 0.000 1.121 168 F CA 1.698 59.434 58.000 -0.441 0.000 1.199 168 F CB -0.308 38.200 39.000 -0.820 0.000 0.968 168 F HN -0.058 nan 8.300 nan 0.000 0.478 169 Y N -0.046 120.276 120.300 0.037 0.000 2.314 169 Y HA -0.158 4.392 4.550 0.001 0.000 0.293 169 Y C 2.486 178.350 175.900 -0.060 0.000 1.129 169 Y CA 1.465 59.560 58.100 -0.008 0.000 1.201 169 Y CB -0.544 37.932 38.460 0.027 0.000 0.999 169 Y HN 0.016 nan 8.280 nan 0.000 0.541 170 K N -0.041 120.404 120.400 0.074 0.000 2.074 170 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 170 K C 1.814 178.394 176.600 -0.034 0.000 1.048 170 K CA 2.045 58.343 56.287 0.018 0.000 0.926 170 K CB -0.197 32.308 32.500 0.009 0.000 0.713 170 K HN 0.213 nan 8.250 nan 0.000 0.444 171 T N 1.397 115.893 114.554 -0.097 0.000 2.812 171 T HA -0.084 4.266 4.350 -0.001 0.000 0.264 171 T C 1.611 176.216 174.700 -0.158 0.000 1.042 171 T CA 0.688 62.706 62.100 -0.138 0.000 1.140 171 T CB -0.067 68.679 68.868 -0.203 0.000 0.870 171 T HN 0.041 nan 8.240 nan 0.000 0.445 172 L N 1.279 122.377 121.223 -0.209 0.000 2.046 172 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 172 L C 2.528 179.367 176.870 -0.052 0.000 1.077 172 L CA 1.523 56.268 54.840 -0.158 0.000 0.747 172 L CB -0.820 41.141 42.059 -0.162 0.000 0.896 172 L HN 0.162 nan 8.230 nan 0.000 0.432 173 R N -1.043 119.449 120.500 -0.012 0.000 2.073 173 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 173 R C 2.178 178.470 176.300 -0.014 0.000 1.134 173 R CA 1.409 57.512 56.100 0.004 0.000 0.952 173 R CB -0.585 29.726 30.300 0.019 0.000 0.850 173 R HN 0.382 nan 8.270 nan 0.000 0.433 174 A N 1.340 124.145 122.820 -0.026 0.000 1.986 174 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 174 A C 1.503 179.069 177.584 -0.030 0.000 1.171 174 A CA 1.547 53.568 52.037 -0.027 0.000 0.640 174 A CB -0.278 18.702 19.000 -0.033 0.000 0.811 174 A HN 0.390 nan 8.150 nan 0.000 0.451 175 E N -1.050 119.125 120.200 -0.041 0.000 2.437 175 E HA 0.141 4.490 4.350 -0.001 0.000 0.189 175 E C -0.385 176.198 176.600 -0.029 0.000 1.054 175 E CA -0.126 56.250 56.400 -0.041 0.000 0.874 175 E CB 0.138 29.801 29.700 -0.061 0.000 1.011 175 E HN 0.570 nan 8.360 nan 0.000 0.474 176 Q N -0.350 119.438 119.800 -0.019 0.000 2.434 176 Q HA -0.222 4.117 4.340 -0.001 0.000 0.299 176 Q C -0.439 175.559 176.000 -0.004 0.000 1.286 176 Q CA 0.615 56.413 55.803 -0.008 0.000 0.872 176 Q CB -1.747 26.986 28.738 -0.008 0.000 1.193 176 Q HN 0.407 nan 8.270 nan 0.000 0.466 177 A N 0.634 123.452 122.820 -0.004 0.000 2.548 177 A HA 0.396 4.716 4.320 -0.001 0.000 0.247 177 A C 0.899 178.501 177.584 0.030 0.000 1.067 177 A CA 0.395 52.437 52.037 0.009 0.000 0.757 177 A CB 0.249 19.255 19.000 0.010 0.000 0.996 177 A HN 0.693 nan 8.150 nan 0.000 0.504 178 S N 2.087 117.805 115.700 0.030 0.000 2.606 178 S HA 0.081 4.551 4.470 -0.001 0.000 0.257 178 S C 0.983 175.625 174.600 0.069 0.000 1.327 178 S CA 0.481 58.705 58.200 0.041 0.000 0.984 178 S CB 0.465 63.684 63.200 0.032 0.000 0.941 178 S HN 0.743 nan 8.310 nan 0.000 0.576 179 Q N 0.265 120.105 119.800 0.067 0.000 2.119 179 Q HA -0.046 4.293 4.340 -0.001 0.000 0.201 179 Q C 2.139 178.211 176.000 0.120 0.000 0.972 179 Q CA 1.936 57.788 55.803 0.081 0.000 0.847 179 Q CB -0.387 28.386 28.738 0.059 0.000 0.903 179 Q HN 0.889 nan 8.270 nan 0.000 0.433 180 E N -0.968 119.309 120.200 0.128 0.000 2.077 180 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 180 E C 1.738 178.509 176.600 0.285 0.000 0.989 180 E CA 1.273 57.795 56.400 0.203 0.000 0.800 180 E CB 0.146 29.941 29.700 0.158 0.000 0.746 180 E HN 0.221 nan 8.360 nan 0.000 0.452 181 V N 1.604 121.622 119.914 0.173 0.000 2.427 181 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 181 V C 2.243 178.469 176.094 0.220 0.000 1.051 181 V CA 1.668 64.065 62.300 0.161 0.000 1.048 181 V CB -0.325 31.536 31.823 0.064 0.000 0.666 181 V HN 0.229 nan 8.190 nan 0.000 0.456 182 K N 0.066 120.590 120.400 0.206 0.000 2.097 182 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 182 K C 1.984 178.761 176.600 0.295 0.000 1.049 182 K CA 1.443 57.891 56.287 0.269 0.000 0.933 182 K CB -0.389 32.274 32.500 0.271 0.000 0.717 182 K HN 0.429 nan 8.250 nan 0.000 0.442 183 N N 0.452 119.294 118.700 0.237 0.000 2.084 183 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 183 N C 1.615 177.208 175.510 0.140 0.000 1.030 183 N CA 1.232 54.377 53.050 0.158 0.000 0.849 183 N CB -0.408 38.142 38.487 0.105 0.000 1.012 183 N HN 0.290 nan 8.380 nan 0.000 0.423 184 W N 1.115 122.467 121.300 0.086 0.000 2.388 184 W HA 0.091 4.751 4.660 -0.001 0.000 0.294 184 W C 2.346 178.925 176.519 0.100 0.000 1.212 184 W CA 0.427 57.819 57.345 0.077 0.000 1.271 184 W CB -0.258 29.238 29.460 0.059 0.000 1.126 184 W HN -0.001 nan 8.180 nan 0.000 0.535 185 M N -0.465 119.350 119.600 0.358 0.000 2.159 185 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 185 M C 1.842 178.304 176.300 0.272 0.000 1.063 185 M CA 1.658 57.154 55.300 0.328 0.000 1.110 185 M CB -1.922 30.866 32.600 0.315 0.000 1.374 185 M HN -0.086 nan 8.290 nan 0.000 0.411 186 T N 1.150 115.845 114.554 0.233 0.000 2.737 186 T HA -0.123 4.226 4.350 -0.001 0.000 0.269 186 T C 1.702 176.438 174.700 0.060 0.000 1.040 186 T CA 1.797 63.982 62.100 0.142 0.000 1.142 186 T CB -0.204 68.792 68.868 0.213 0.000 0.861 186 T HN 0.527 nan 8.240 nan 0.000 0.456 187 A N 0.598 123.456 122.820 0.064 0.000 2.147 187 A HA 0.187 4.507 4.320 -0.001 0.000 0.211 187 A C 2.254 179.866 177.584 0.047 0.000 1.160 187 A CA 1.258 53.306 52.037 0.018 0.000 0.781 187 A CB -0.200 18.765 19.000 -0.060 0.000 0.842 187 A HN 0.604 nan 8.150 nan 0.000 0.475 188 T N -3.302 111.312 114.554 0.100 0.000 3.518 188 T HA 0.167 4.517 4.350 -0.001 0.000 0.211 188 T C 1.583 176.356 174.700 0.121 0.000 0.940 188 T CA 0.615 62.788 62.100 0.122 0.000 1.307 188 T CB -0.770 68.210 68.868 0.187 0.000 1.392 188 T HN -0.035 nan 8.240 nan 0.000 0.382 189 L N 1.350 122.685 121.223 0.188 0.000 2.079 189 L HA 0.136 4.475 4.340 -0.001 0.000 0.210 189 L C 2.490 179.446 176.870 0.144 0.000 1.081 189 L CA 1.405 56.392 54.840 0.247 0.000 0.752 189 L CB -0.934 41.358 42.059 0.390 0.000 0.896 189 L HN 0.415 nan 8.230 nan 0.000 0.433 190 L N -1.704 119.407 121.223 -0.186 0.000 2.131 190 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 190 L C 2.235 179.069 176.870 -0.060 0.000 1.092 190 L CA 1.552 55.982 54.840 -0.683 0.000 0.759 190 L CB -0.376 41.131 42.059 -0.919 0.000 0.903 190 L HN 0.056 nan 8.230 nan 0.000 0.435 191 V N -0.623 119.300 119.914 0.015 0.000 2.283 191 V HA -0.216 3.904 4.120 -0.001 0.000 0.243 191 V C 2.495 178.628 176.094 0.064 0.000 1.039 191 V CA 1.700 64.037 62.300 0.062 0.000 1.016 191 V CB -0.650 31.194 31.823 0.035 0.000 0.650 191 V HN 0.496 nan 8.190 nan 0.000 0.449 192 Q N 0.078 119.920 119.800 0.070 0.000 2.364 192 Q HA -0.109 4.231 4.340 -0.001 0.000 0.207 192 Q C 1.355 177.392 176.000 0.062 0.000 0.970 192 Q CA 0.904 56.744 55.803 0.062 0.000 0.888 192 Q CB -0.313 28.468 28.738 0.071 0.000 0.951 192 Q HN 0.576 nan 8.270 nan 0.000 0.469 193 N N 0.048 118.812 118.700 0.107 0.000 2.270 193 N HA 0.139 4.879 4.740 -0.001 0.000 0.198 193 N C -0.272 175.159 175.510 -0.132 0.000 1.117 193 N CA 0.055 53.164 53.050 0.099 0.000 0.845 193 N CB 0.444 39.116 38.487 0.308 0.000 0.980 193 N HN 0.132 nan 8.380 nan 0.000 0.486 194 A N 0.802 123.545 122.820 -0.128 0.000 2.287 194 A HA 0.395 4.715 4.320 -0.001 0.000 0.273 194 A C 0.558 178.029 177.584 -0.189 0.000 1.091 194 A CA -0.646 51.223 52.037 -0.280 0.000 0.817 194 A CB 0.218 19.227 19.000 0.015 0.000 1.069 194 A HN 0.407 nan 8.150 nan 0.000 0.492 195 N N 0.505 119.096 118.700 -0.182 0.000 2.354 195 N HA 0.248 4.988 4.740 -0.001 0.000 0.246 195 N C -2.471 172.997 175.510 -0.070 0.000 1.285 195 N CA -1.511 51.474 53.050 -0.109 0.000 0.925 195 N CB -0.296 38.139 38.487 -0.087 0.000 1.174 195 N HN 0.157 nan 8.380 nan 0.000 0.478 196 P HA -0.103 nan 4.420 nan 0.000 0.219 196 P C 0.256 177.530 177.300 -0.044 0.000 1.146 196 P CA 1.231 64.307 63.100 -0.040 0.000 0.808 196 P CB 0.180 31.862 31.700 -0.030 0.000 0.779 197 D N -1.494 118.878 120.400 -0.046 0.000 2.120 197 D HA -0.069 4.571 4.640 -0.001 0.000 0.202 197 D C 1.970 178.223 176.300 -0.077 0.000 0.972 197 D CA 0.926 54.895 54.000 -0.051 0.000 0.837 197 D CB -0.671 40.105 40.800 -0.040 0.000 0.989 197 D HN 0.145 nan 8.370 nan 0.000 0.469 198 C N 1.050 120.295 119.300 -0.091 0.000 2.453 198 C HA -0.066 4.394 4.460 -0.001 0.000 0.277 198 C C 2.610 177.513 174.990 -0.144 0.000 1.262 198 C CA 0.249 59.168 59.018 -0.165 0.000 1.718 198 C CB -0.577 27.068 27.740 -0.157 0.000 2.031 198 C HN 0.354 nan 8.230 nan 0.000 0.480 199 K N 0.582 120.932 120.400 -0.084 0.000 2.052 199 K HA -0.242 4.077 4.320 -0.001 0.000 0.215 199 K C 1.865 178.430 176.600 -0.059 0.000 1.053 199 K CA 2.368 58.622 56.287 -0.056 0.000 0.934 199 K CB -0.368 32.108 32.500 -0.039 0.000 0.717 199 K HN 0.461 nan 8.250 nan 0.000 0.450 200 T N 0.926 115.445 114.554 -0.059 0.000 2.777 200 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 200 T C 1.801 176.462 174.700 -0.064 0.000 1.040 200 T CA 1.493 63.563 62.100 -0.051 0.000 1.141 200 T CB -0.143 68.698 68.868 -0.044 0.000 0.868 200 T HN 0.190 nan 8.240 nan 0.000 0.444 201 I N 0.725 121.242 120.570 -0.089 0.000 2.179 201 I HA -0.145 4.025 4.170 -0.001 0.000 0.242 201 I C 2.214 178.265 176.117 -0.110 0.000 1.088 201 I CA 1.230 62.467 61.300 -0.106 0.000 1.357 201 I CB -0.390 37.525 38.000 -0.143 0.000 1.051 201 I HN 0.194 nan 8.210 nan 0.000 0.409 202 L N 0.361 121.504 121.223 -0.132 0.000 2.017 202 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 202 L C 2.569 179.404 176.870 -0.059 0.000 1.073 202 L CA 1.542 56.319 54.840 -0.104 0.000 0.745 202 L CB -0.716 41.284 42.059 -0.099 0.000 0.894 202 L HN 0.170 nan 8.230 nan 0.000 0.432 203 K N 0.249 120.621 120.400 -0.047 0.000 2.057 203 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 203 K C 2.291 178.871 176.600 -0.032 0.000 1.049 203 K CA 1.408 57.677 56.287 -0.031 0.000 0.931 203 K CB -0.339 32.147 32.500 -0.023 0.000 0.714 203 K HN 0.300 nan 8.250 nan 0.000 0.440 204 A N 1.842 124.638 122.820 -0.040 0.000 1.877 204 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 204 A C 2.169 179.731 177.584 -0.037 0.000 1.186 204 A CA 1.209 53.224 52.037 -0.036 0.000 0.620 204 A CB -0.698 18.278 19.000 -0.040 0.000 0.822 204 A HN 0.170 nan 8.150 nan 0.000 0.443 205 L N -1.459 119.737 121.223 -0.045 0.000 2.012 205 L HA -0.002 4.338 4.340 -0.001 0.000 0.210 205 L C 1.499 178.349 176.870 -0.033 0.000 1.073 205 L CA 1.303 56.118 54.840 -0.041 0.000 0.748 205 L CB -0.963 41.066 42.059 -0.050 0.000 0.891 205 L HN 0.750 nan 8.230 nan 0.000 0.431 206 G N -1.546 107.235 108.800 -0.032 0.000 2.603 206 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.686 206 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.686 206 G C -2.716 172.166 174.900 -0.030 0.000 1.286 206 G CA -0.923 44.160 45.100 -0.028 0.000 0.871 206 G HN 0.066 nan 8.290 nan 0.000 0.568 207 P HA 0.421 nan 4.420 nan 0.000 0.267 207 P C 1.075 178.342 177.300 -0.056 0.000 1.200 207 P CA 1.873 64.943 63.100 -0.050 0.000 0.772 207 P CB 0.673 32.338 31.700 -0.058 0.000 0.855 208 G N 0.410 109.168 108.800 -0.070 0.000 2.148 208 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.254 208 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.254 208 G C 0.410 175.284 174.900 -0.043 0.000 0.981 208 G CA -0.023 45.037 45.100 -0.068 0.000 0.670 208 G HN 0.855 nan 8.290 nan 0.000 0.528 209 A N 0.349 123.150 122.820 -0.031 0.000 2.371 209 A HA 0.741 5.061 4.320 -0.001 0.000 0.257 209 A C 1.048 178.629 177.584 -0.005 0.000 1.089 209 A CA 1.024 53.051 52.037 -0.017 0.000 0.794 209 A CB 0.302 19.293 19.000 -0.014 0.000 1.029 209 A HN 1.796 nan 8.150 nan 0.000 0.488 210 T N 0.147 114.701 114.554 -0.000 0.000 2.849 210 T HA 0.310 4.659 4.350 -0.001 0.000 0.284 210 T C 1.098 175.819 174.700 0.035 0.000 1.004 210 T CA -0.234 61.872 62.100 0.010 0.000 1.021 210 T CB 0.544 69.412 68.868 0.001 0.000 1.013 210 T HN 0.661 nan 8.240 nan 0.000 0.527 211 L N 0.651 121.900 121.223 0.044 0.000 2.079 211 L HA -0.044 4.295 4.340 -0.001 0.000 0.210 211 L C 2.620 179.541 176.870 0.085 0.000 1.081 211 L CA 1.997 56.885 54.840 0.080 0.000 0.752 211 L CB -1.201 40.878 42.059 0.034 0.000 0.896 211 L HN 0.957 nan 8.230 nan 0.000 0.433 212 E N -0.031 120.194 120.200 0.042 0.000 2.110 212 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 212 E C 1.926 178.552 176.600 0.043 0.000 0.988 212 E CA 1.660 58.084 56.400 0.039 0.000 0.804 212 E CB -0.055 29.654 29.700 0.015 0.000 0.745 212 E HN 0.703 nan 8.360 nan 0.000 0.458 213 E N 0.007 120.224 120.200 0.029 0.000 2.047 213 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 213 E C 2.372 178.977 176.600 0.007 0.000 0.987 213 E CA 1.348 57.755 56.400 0.012 0.000 0.799 213 E CB -0.121 29.579 29.700 0.000 0.000 0.752 213 E HN 0.299 nan 8.360 nan 0.000 0.449 214 M N -0.119 119.500 119.600 0.032 0.000 2.082 214 M HA -0.250 4.230 4.480 -0.001 0.000 0.258 214 M C 2.363 178.665 176.300 0.003 0.000 1.069 214 M CA 1.632 56.941 55.300 0.015 0.000 1.102 214 M CB -0.293 32.395 32.600 0.146 0.000 1.336 214 M HN 0.196 nan 8.290 nan 0.000 0.404 215 M N -1.002 118.704 119.600 0.177 0.000 2.156 215 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 215 M C 2.139 178.493 176.300 0.090 0.000 1.067 215 M CA 1.574 57.015 55.300 0.236 0.000 1.131 215 M CB -0.537 32.203 32.600 0.233 0.000 1.368 215 M HN 0.247 nan 8.290 nan 0.000 0.416 216 T N 0.897 115.478 114.554 0.045 0.000 2.684 216 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 216 T C 1.833 176.523 174.700 -0.017 0.000 1.036 216 T CA 1.682 63.791 62.100 0.015 0.000 1.148 216 T CB -0.390 68.483 68.868 0.008 0.000 0.863 216 T HN 0.508 nan 8.240 nan 0.000 0.436 217 A N -0.094 122.696 122.820 -0.050 0.000 2.067 217 A HA -0.050 4.270 4.320 -0.001 0.000 0.219 217 A C 2.257 179.767 177.584 -0.124 0.000 1.158 217 A CA 1.107 53.093 52.037 -0.085 0.000 0.661 217 A CB -0.716 18.222 19.000 -0.104 0.000 0.801 217 A HN 0.638 nan 8.150 nan 0.000 0.452 218 C N -0.203 119.000 119.300 -0.161 0.000 3.038 218 C HA 0.237 4.697 4.460 -0.001 0.000 0.279 218 C C 0.734 175.709 174.990 -0.025 0.000 1.276 218 C CA -0.783 58.120 59.018 -0.193 0.000 1.697 218 C CB -0.993 26.405 27.740 -0.570 0.000 2.032 218 C HN 0.499 nan 8.230 nan 0.000 0.636 219 Q N 0.643 120.451 119.800 0.014 0.000 2.300 219 Q HA 0.375 4.715 4.340 -0.001 0.000 0.280 219 Q C 1.187 177.197 176.000 0.018 0.000 1.033 219 Q CA 1.771 57.598 55.803 0.040 0.000 0.903 219 Q CB 0.734 29.494 28.738 0.036 0.000 1.195 219 Q HN 0.721 nan 8.270 nan 0.000 0.386 220 G N 1.868 110.685 108.800 0.028 0.000 4.686 220 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.235 220 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.235 220 G C -0.232 174.677 174.900 0.015 0.000 1.589 220 G CA 0.032 45.141 45.100 0.015 0.000 1.172 220 G HN 0.610 nan 8.290 nan 0.000 0.660 221 V N 0.000 119.914 119.914 0.001 0.000 2.409 221 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 221 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 221 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556