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_A 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 0.000 174.555 174.600 -0.076 0.000 0.000 149 S CA 0.000 58.170 58.200 -0.051 0.000 0.000 149 S CB 0.000 63.167 63.200 -0.054 0.000 0.000 150 I N 2.150 122.650 120.570 -0.116 0.000 3.428 150 I HA 0.319 4.486 4.170 -0.006 0.000 0.286 150 I C 1.413 177.485 176.117 -0.075 0.000 1.287 150 I CA 0.593 61.776 61.300 -0.195 0.000 1.396 150 I CB 0.037 37.825 38.000 -0.354 0.000 1.062 150 I HN 0.385 nan 8.210 nan 0.000 0.471 151 L N 0.222 121.431 121.223 -0.023 0.000 2.362 151 L HA -0.083 4.253 4.340 -0.006 0.000 0.219 151 L C 1.315 178.211 176.870 0.044 0.000 1.134 151 L CA 1.622 56.480 54.840 0.030 0.000 0.807 151 L CB -0.670 41.399 42.059 0.017 0.000 0.927 151 L HN 0.252 nan 8.230 nan 0.000 0.447 152 D N -1.089 119.324 120.400 0.023 0.000 2.369 152 D HA 0.152 4.788 4.640 -0.006 0.000 0.211 152 D C 0.284 176.617 176.300 0.055 0.000 1.077 152 D CA 0.086 54.105 54.000 0.032 0.000 0.842 152 D CB 0.602 41.409 40.800 0.011 0.000 0.947 152 D HN 0.113 nan 8.370 nan 0.000 0.509 153 I N 2.433 123.051 120.570 0.079 0.000 2.269 153 I HA 0.187 4.354 4.170 -0.006 0.000 0.293 153 I C 0.566 176.864 176.117 0.302 0.000 1.106 153 I CA -0.075 61.323 61.300 0.162 0.000 1.248 153 I CB -0.137 37.937 38.000 0.123 0.000 1.444 153 I HN -0.357 nan 8.210 nan 0.000 0.497 154 R N 4.023 124.648 120.500 0.209 0.000 2.778 154 R HA 0.427 4.763 4.340 -0.006 0.000 0.277 154 R C -0.148 176.174 176.300 0.036 0.000 0.977 154 R CA -0.885 55.288 56.100 0.123 0.000 0.950 154 R CB 2.324 32.651 30.300 0.046 0.000 1.165 154 R HN 0.502 nan 8.270 nan 0.000 0.474 155 Q N 0.851 120.467 119.800 -0.306 0.000 2.286 155 Q HA 0.210 4.546 4.340 -0.006 0.000 0.257 155 Q C -0.098 175.814 176.000 -0.146 0.000 0.941 155 Q CA -0.297 55.269 55.803 -0.395 0.000 0.912 155 Q CB 1.282 29.465 28.738 -0.924 0.000 1.192 155 Q HN 0.827 nan 8.270 nan 0.000 0.410 156 G N 4.131 112.904 108.800 -0.045 0.000 2.491 156 G HA2 0.105 4.062 3.960 -0.006 0.000 0.238 156 G HA3 0.105 4.062 3.960 -0.006 0.000 0.238 156 G C -1.850 173.034 174.900 -0.026 0.000 1.277 156 G CA -1.046 44.043 45.100 -0.017 0.000 0.851 156 G HN 0.627 nan 8.290 nan 0.000 0.573 157 P HA -0.071 nan 4.420 nan 0.000 0.218 157 P C 1.333 178.629 177.300 -0.006 0.000 1.146 157 P CA 1.280 64.370 63.100 -0.017 0.000 0.813 157 P CB 0.333 32.027 31.700 -0.010 0.000 0.778 158 K N -1.209 119.194 120.400 0.005 0.000 2.438 158 K HA 0.093 4.410 4.320 -0.006 0.000 0.206 158 K C 0.354 176.971 176.600 0.029 0.000 1.081 158 K CA -0.074 56.221 56.287 0.015 0.000 1.053 158 K CB 0.641 33.149 32.500 0.013 0.000 0.908 158 K HN 0.239 nan 8.250 nan 0.000 0.556 159 E N 2.899 123.118 120.200 0.032 0.000 2.376 159 E HA 0.059 4.406 4.350 -0.006 0.000 0.266 159 E C -2.456 174.193 176.600 0.081 0.000 1.009 159 E CA -1.771 54.661 56.400 0.053 0.000 0.902 159 E CB 0.688 30.423 29.700 0.058 0.000 0.972 159 E HN -0.154 nan 8.360 nan 0.000 0.439 160 P HA -0.037 nan 4.420 nan 0.000 0.267 160 P C -0.017 177.399 177.300 0.193 0.000 1.209 160 P CA -0.039 63.138 63.100 0.128 0.000 0.763 160 P CB 0.248 32.007 31.700 0.098 0.000 0.816 161 F N 4.560 124.561 119.950 0.085 0.000 2.101 161 F HA -0.309 4.228 4.527 0.017 0.000 0.298 161 F C 2.267 178.170 175.800 0.172 0.000 1.076 161 F CA 1.913 60.002 58.000 0.148 0.000 1.248 161 F CB -0.182 38.879 39.000 0.101 0.000 0.999 161 F HN 0.292 nan 8.300 nan 0.000 0.488 162 R N -0.007 120.562 120.500 0.115 0.000 2.120 162 R HA -0.151 4.186 4.340 -0.006 0.000 0.234 162 R C 1.827 178.108 176.300 -0.031 0.000 1.123 162 R CA 1.795 57.896 56.100 0.002 0.000 0.975 162 R CB -0.371 29.972 30.300 0.072 0.000 0.866 162 R HN 0.296 nan 8.270 nan 0.000 0.446 163 D N -0.725 119.690 120.400 0.025 0.000 2.194 163 D HA -0.159 4.477 4.640 -0.006 0.000 0.204 163 D C 1.477 177.802 176.300 0.041 0.000 0.964 163 D CA 0.795 54.816 54.000 0.034 0.000 0.846 163 D CB -0.269 40.566 40.800 0.059 0.000 0.962 163 D HN 0.270 nan 8.370 nan 0.000 0.490 164 Y N 1.798 122.043 120.300 -0.091 0.000 2.224 164 Y HA -0.192 4.352 4.550 -0.009 0.000 0.289 164 Y C 1.983 177.795 175.900 -0.147 0.000 1.146 164 Y CA 0.937 58.970 58.100 -0.110 0.000 1.182 164 Y CB -0.358 38.023 38.460 -0.133 0.000 0.983 164 Y HN -0.224 nan 8.280 nan 0.000 0.524 165 V N 0.820 120.448 119.914 -0.477 0.000 2.307 165 V HA -0.261 3.855 4.120 -0.006 0.000 0.245 165 V C 2.072 178.138 176.094 -0.046 0.000 1.045 165 V CA 2.133 64.187 62.300 -0.410 0.000 1.024 165 V CB -0.687 30.932 31.823 -0.341 0.000 0.651 165 V HN 0.373 nan 8.190 nan 0.000 0.449 166 D N 0.170 120.555 120.400 -0.026 0.000 2.123 166 D HA -0.180 4.456 4.640 -0.006 0.000 0.196 166 D C 2.331 178.645 176.300 0.023 0.000 0.992 166 D CA 1.322 55.342 54.000 0.034 0.000 0.833 166 D CB -0.297 40.513 40.800 0.016 0.000 0.954 166 D HN 0.434 nan 8.370 nan 0.000 0.455 167 R N -0.409 120.079 120.500 -0.019 0.000 2.075 167 R HA -0.048 4.288 4.340 -0.006 0.000 0.232 167 R C 2.368 178.629 176.300 -0.065 0.000 1.126 167 R CA 0.512 56.600 56.100 -0.019 0.000 0.963 167 R CB -0.578 29.734 30.300 0.020 0.000 0.858 167 R HN 0.163 nan 8.270 nan 0.000 0.435 168 F N 0.743 120.491 119.950 -0.336 0.000 2.043 168 F HA -0.298 4.221 4.527 -0.014 0.000 0.297 168 F C 1.874 177.430 175.800 -0.407 0.000 1.121 168 F CA 1.707 59.425 58.000 -0.471 0.000 1.199 168 F CB -0.308 38.186 39.000 -0.843 0.000 0.968 168 F HN -0.049 nan 8.300 nan 0.000 0.478 169 Y N -0.083 120.237 120.300 0.032 0.000 2.263 169 Y HA -0.172 4.374 4.550 -0.007 0.000 0.292 169 Y C 2.496 178.359 175.900 -0.063 0.000 1.130 169 Y CA 1.541 59.636 58.100 -0.009 0.000 1.179 169 Y CB -0.592 37.882 38.460 0.023 0.000 0.998 169 Y HN -0.001 nan 8.280 nan 0.000 0.532 170 K N -0.002 120.438 120.400 0.066 0.000 2.044 170 K HA -0.203 4.114 4.320 -0.006 0.000 0.210 170 K C 1.887 178.461 176.600 -0.042 0.000 1.049 170 K CA 2.183 58.476 56.287 0.011 0.000 0.927 170 K CB -0.255 32.247 32.500 0.002 0.000 0.713 170 K HN 0.218 nan 8.250 nan 0.000 0.443 171 T N 1.449 115.939 114.554 -0.107 0.000 2.777 171 T HA -0.116 4.231 4.350 -0.006 0.000 0.266 171 T C 1.626 176.226 174.700 -0.168 0.000 1.040 171 T CA 0.879 62.889 62.100 -0.149 0.000 1.141 171 T CB -0.116 68.621 68.868 -0.218 0.000 0.868 171 T HN 0.042 nan 8.240 nan 0.000 0.444 172 L N 1.178 122.270 121.223 -0.219 0.000 2.046 172 L HA 0.029 4.366 4.340 -0.006 0.000 0.208 172 L C 2.550 179.387 176.870 -0.054 0.000 1.077 172 L CA 1.512 56.254 54.840 -0.163 0.000 0.747 172 L CB -0.841 41.118 42.059 -0.168 0.000 0.896 172 L HN 0.170 nan 8.230 nan 0.000 0.432 173 R N -1.025 119.466 120.500 -0.013 0.000 2.080 173 R HA -0.167 4.170 4.340 -0.006 0.000 0.236 173 R C 2.180 178.470 176.300 -0.016 0.000 1.137 173 R CA 1.453 57.554 56.100 0.003 0.000 0.943 173 R CB -0.615 29.696 30.300 0.017 0.000 0.846 173 R HN 0.390 nan 8.270 nan 0.000 0.431 174 A N 1.396 124.199 122.820 -0.029 0.000 1.986 174 A HA -0.204 4.113 4.320 -0.006 0.000 0.220 174 A C 1.496 179.060 177.584 -0.033 0.000 1.171 174 A CA 1.580 53.599 52.037 -0.030 0.000 0.640 174 A CB -0.294 18.684 19.000 -0.037 0.000 0.811 174 A HN 0.404 nan 8.150 nan 0.000 0.451 175 E N -1.046 119.127 120.200 -0.044 0.000 2.437 175 E HA 0.147 4.493 4.350 -0.006 0.000 0.189 175 E C -0.359 176.222 176.600 -0.031 0.000 1.054 175 E CA -0.085 56.289 56.400 -0.043 0.000 0.874 175 E CB 0.133 29.795 29.700 -0.063 0.000 1.011 175 E HN 0.575 nan 8.360 nan 0.000 0.474 176 Q N -0.354 119.434 119.800 -0.021 0.000 2.453 176 Q HA -0.220 4.116 4.340 -0.006 0.000 0.294 176 Q C -0.401 175.597 176.000 -0.004 0.000 1.295 176 Q CA 0.613 56.411 55.803 -0.009 0.000 0.853 176 Q CB -1.766 26.967 28.738 -0.009 0.000 1.193 176 Q HN 0.426 nan 8.270 nan 0.000 0.461 177 A N 0.614 123.432 122.820 -0.004 0.000 2.548 177 A HA 0.389 4.705 4.320 -0.006 0.000 0.247 177 A C 0.892 178.494 177.584 0.030 0.000 1.067 177 A CA 0.418 52.460 52.037 0.009 0.000 0.757 177 A CB 0.247 19.253 19.000 0.011 0.000 0.996 177 A HN 0.701 nan 8.150 nan 0.000 0.504 178 S N 2.050 117.768 115.700 0.031 0.000 2.598 178 S HA 0.083 4.549 4.470 -0.006 0.000 0.256 178 S C 0.967 175.609 174.600 0.069 0.000 1.350 178 S CA 0.413 58.637 58.200 0.041 0.000 0.984 178 S CB 0.497 63.716 63.200 0.032 0.000 0.930 178 S HN 0.734 nan 8.310 nan 0.000 0.577 179 Q N 0.336 120.177 119.800 0.068 0.000 2.119 179 Q HA -0.046 4.291 4.340 -0.006 0.000 0.201 179 Q C 2.120 178.192 176.000 0.120 0.000 0.972 179 Q CA 1.976 57.828 55.803 0.082 0.000 0.847 179 Q CB -0.412 28.362 28.738 0.059 0.000 0.903 179 Q HN 0.904 nan 8.270 nan 0.000 0.433 180 E N -0.965 119.311 120.200 0.128 0.000 2.106 180 E HA -0.132 4.215 4.350 -0.006 0.000 0.192 180 E C 1.741 178.511 176.600 0.283 0.000 0.984 180 E CA 1.091 57.612 56.400 0.202 0.000 0.806 180 E CB 0.191 29.989 29.700 0.164 0.000 0.750 180 E HN 0.208 nan 8.360 nan 0.000 0.458 181 V N 1.716 121.733 119.914 0.171 0.000 2.358 181 V HA -0.246 3.870 4.120 -0.006 0.000 0.246 181 V C 2.265 178.492 176.094 0.222 0.000 1.047 181 V CA 1.786 64.182 62.300 0.161 0.000 1.035 181 V CB -0.352 31.511 31.823 0.066 0.000 0.658 181 V HN 0.234 nan 8.190 nan 0.000 0.452 182 K N 0.073 120.596 120.400 0.205 0.000 2.097 182 K HA -0.167 4.149 4.320 -0.006 0.000 0.206 182 K C 1.990 178.765 176.600 0.292 0.000 1.049 182 K CA 1.481 57.927 56.287 0.266 0.000 0.933 182 K CB -0.383 32.275 32.500 0.264 0.000 0.717 182 K HN 0.434 nan 8.250 nan 0.000 0.442 183 N N 0.413 119.253 118.700 0.232 0.000 2.084 183 N HA -0.153 4.583 4.740 -0.006 0.000 0.190 183 N C 1.587 177.177 175.510 0.133 0.000 1.030 183 N CA 1.180 54.322 53.050 0.154 0.000 0.849 183 N CB -0.403 38.143 38.487 0.098 0.000 1.012 183 N HN 0.288 nan 8.380 nan 0.000 0.423 184 W N 1.087 122.439 121.300 0.087 0.000 2.388 184 W HA 0.075 4.728 4.660 -0.011 0.000 0.294 184 W C 2.304 178.884 176.519 0.100 0.000 1.212 184 W CA 0.481 57.872 57.345 0.077 0.000 1.271 184 W CB -0.196 29.300 29.460 0.060 0.000 1.126 184 W HN 0.010 nan 8.180 nan 0.000 0.535 185 M N -0.589 119.222 119.600 0.353 0.000 2.175 185 M HA -0.121 4.356 4.480 -0.006 0.000 0.264 185 M C 1.828 178.287 176.300 0.264 0.000 1.063 185 M CA 1.546 57.042 55.300 0.328 0.000 1.119 185 M CB -1.835 30.960 32.600 0.325 0.000 1.377 185 M HN -0.105 nan 8.290 nan 0.000 0.415 186 T N 1.083 115.774 114.554 0.227 0.000 2.759 186 T HA -0.092 4.255 4.350 -0.006 0.000 0.269 186 T C 1.693 176.430 174.700 0.061 0.000 1.042 186 T CA 1.696 63.883 62.100 0.144 0.000 1.140 186 T CB -0.172 68.823 68.868 0.211 0.000 0.864 186 T HN 0.507 nan 8.240 nan 0.000 0.455 187 A N 0.739 123.595 122.820 0.060 0.000 2.220 187 A HA 0.198 4.514 4.320 -0.006 0.000 0.211 187 A C 2.248 179.860 177.584 0.046 0.000 1.176 187 A CA 1.162 53.209 52.037 0.016 0.000 0.834 187 A CB -0.222 18.741 19.000 -0.061 0.000 0.868 187 A HN 0.594 nan 8.150 nan 0.000 0.488 188 T N -3.167 111.447 114.554 0.100 0.000 3.571 188 T HA 0.173 4.519 4.350 -0.006 0.000 0.217 188 T C 1.584 176.356 174.700 0.120 0.000 0.925 188 T CA 0.630 62.805 62.100 0.125 0.000 1.376 188 T CB -0.709 68.277 68.868 0.196 0.000 1.375 188 T HN -0.043 nan 8.240 nan 0.000 0.404 189 L N 1.299 122.634 121.223 0.185 0.000 2.046 189 L HA 0.159 4.495 4.340 -0.006 0.000 0.208 189 L C 2.527 179.450 176.870 0.088 0.000 1.077 189 L CA 1.317 56.301 54.840 0.240 0.000 0.747 189 L CB -1.104 41.217 42.059 0.437 0.000 0.896 189 L HN 0.345 nan 8.230 nan 0.000 0.432 190 L N -1.356 119.694 121.223 -0.287 0.000 2.043 190 L HA -0.233 4.104 4.340 -0.006 0.000 0.212 190 L C 2.373 179.215 176.870 -0.047 0.000 1.075 190 L CA 1.766 56.200 54.840 -0.677 0.000 0.752 190 L CB -0.577 41.039 42.059 -0.738 0.000 0.891 190 L HN 0.076 nan 8.230 nan 0.000 0.432 191 V N -0.595 119.327 119.914 0.013 0.000 2.244 191 V HA -0.276 3.840 4.120 -0.006 0.000 0.244 191 V C 2.553 178.682 176.094 0.059 0.000 1.042 191 V CA 1.920 64.256 62.300 0.060 0.000 1.006 191 V CB -0.727 31.117 31.823 0.035 0.000 0.641 191 V HN 0.525 nan 8.190 nan 0.000 0.446 192 Q N 0.019 119.858 119.800 0.066 0.000 2.291 192 Q HA -0.135 4.202 4.340 -0.006 0.000 0.206 192 Q C 1.470 177.507 176.000 0.061 0.000 0.976 192 Q CA 1.034 56.873 55.803 0.061 0.000 0.875 192 Q CB -0.369 28.412 28.738 0.072 0.000 0.927 192 Q HN 0.588 nan 8.270 nan 0.000 0.450 193 N N -0.056 118.707 118.700 0.104 0.000 2.270 193 N HA 0.150 4.886 4.740 -0.006 0.000 0.198 193 N C -0.263 175.179 175.510 -0.113 0.000 1.117 193 N CA 0.079 53.191 53.050 0.105 0.000 0.845 193 N CB 0.435 39.108 38.487 0.311 0.000 0.980 193 N HN 0.132 nan 8.380 nan 0.000 0.486 194 A N 0.880 123.621 122.820 -0.132 0.000 2.313 194 A HA 0.362 4.678 4.320 -0.006 0.000 0.261 194 A C 0.601 178.067 177.584 -0.197 0.000 1.090 194 A CA -0.606 51.251 52.037 -0.299 0.000 0.807 194 A CB 0.166 19.161 19.000 -0.009 0.000 1.055 194 A HN 0.414 nan 8.150 nan 0.000 0.492 195 N N 0.574 119.158 118.700 -0.192 0.000 2.354 195 N HA 0.250 4.986 4.740 -0.006 0.000 0.246 195 N C -2.460 173.008 175.510 -0.070 0.000 1.285 195 N CA -1.553 51.429 53.050 -0.113 0.000 0.925 195 N CB -0.348 38.084 38.487 -0.092 0.000 1.174 195 N HN 0.155 nan 8.380 nan 0.000 0.478 196 P HA -0.124 nan 4.420 nan 0.000 0.217 196 P C 0.284 177.559 177.300 -0.042 0.000 1.148 196 P CA 1.337 64.413 63.100 -0.039 0.000 0.828 196 P CB 0.171 31.853 31.700 -0.029 0.000 0.783 197 D N -1.599 118.775 120.400 -0.044 0.000 2.120 197 D HA -0.064 4.572 4.640 -0.006 0.000 0.202 197 D C 2.001 178.258 176.300 -0.072 0.000 0.972 197 D CA 0.890 54.861 54.000 -0.048 0.000 0.837 197 D CB -0.703 40.073 40.800 -0.039 0.000 0.989 197 D HN 0.142 nan 8.370 nan 0.000 0.469 198 C N 1.086 120.337 119.300 -0.083 0.000 2.453 198 C HA -0.075 4.381 4.460 -0.006 0.000 0.277 198 C C 2.612 177.528 174.990 -0.123 0.000 1.262 198 C CA 0.303 59.235 59.018 -0.142 0.000 1.718 198 C CB -0.584 27.086 27.740 -0.116 0.000 2.031 198 C HN 0.356 nan 8.230 nan 0.000 0.480 199 K N 0.570 120.926 120.400 -0.072 0.000 2.052 199 K HA -0.239 4.077 4.320 -0.006 0.000 0.215 199 K C 1.875 178.444 176.600 -0.052 0.000 1.053 199 K CA 2.351 58.609 56.287 -0.048 0.000 0.934 199 K CB -0.380 32.098 32.500 -0.036 0.000 0.717 199 K HN 0.457 nan 8.250 nan 0.000 0.450 200 T N 1.008 115.529 114.554 -0.054 0.000 2.746 200 T HA -0.095 4.251 4.350 -0.006 0.000 0.267 200 T C 1.799 176.464 174.700 -0.059 0.000 1.039 200 T CA 1.571 63.642 62.100 -0.047 0.000 1.142 200 T CB -0.162 68.681 68.868 -0.041 0.000 0.866 200 T HN 0.196 nan 8.240 nan 0.000 0.444 201 I N 0.757 121.277 120.570 -0.084 0.000 2.142 201 I HA -0.147 4.019 4.170 -0.006 0.000 0.240 201 I C 2.242 178.296 176.117 -0.105 0.000 1.078 201 I CA 1.260 62.499 61.300 -0.101 0.000 1.343 201 I CB -0.449 37.468 38.000 -0.139 0.000 1.046 201 I HN 0.188 nan 8.210 nan 0.000 0.405 202 L N 0.485 121.633 121.223 -0.124 0.000 2.042 202 L HA -0.231 4.106 4.340 -0.006 0.000 0.210 202 L C 2.552 179.390 176.870 -0.053 0.000 1.076 202 L CA 1.568 56.351 54.840 -0.095 0.000 0.749 202 L CB -0.722 41.287 42.059 -0.083 0.000 0.893 202 L HN 0.203 nan 8.230 nan 0.000 0.432 203 K N 0.255 120.629 120.400 -0.042 0.000 2.097 203 K HA -0.104 4.213 4.320 -0.006 0.000 0.205 203 K C 2.293 178.875 176.600 -0.030 0.000 1.050 203 K CA 1.308 57.579 56.287 -0.028 0.000 0.938 203 K CB -0.312 32.176 32.500 -0.020 0.000 0.718 203 K HN 0.287 nan 8.250 nan 0.000 0.442 204 A N 1.822 124.619 122.820 -0.038 0.000 1.902 204 A HA -0.116 4.200 4.320 -0.006 0.000 0.217 204 A C 2.161 179.724 177.584 -0.036 0.000 1.181 204 A CA 1.082 53.098 52.037 -0.035 0.000 0.623 204 A CB -0.625 18.352 19.000 -0.039 0.000 0.818 204 A HN 0.158 nan 8.150 nan 0.000 0.443 205 L N -1.389 119.807 121.223 -0.045 0.000 2.012 205 L HA 0.032 4.368 4.340 -0.006 0.000 0.210 205 L C 1.456 178.306 176.870 -0.034 0.000 1.073 205 L CA 1.134 55.949 54.840 -0.042 0.000 0.748 205 L CB -0.845 41.183 42.059 -0.051 0.000 0.891 205 L HN 0.719 nan 8.230 nan 0.000 0.431 206 G N -1.063 107.718 108.800 -0.032 0.000 2.663 206 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.686 206 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.686 206 G C -2.626 172.256 174.900 -0.030 0.000 1.288 206 G CA -0.700 44.383 45.100 -0.028 0.000 0.836 206 G HN 0.095 nan 8.290 nan 0.000 0.584 207 P HA 0.375 nan 4.420 nan 0.000 0.267 207 P C 1.131 178.397 177.300 -0.057 0.000 1.200 207 P CA 1.771 64.841 63.100 -0.050 0.000 0.772 207 P CB 0.580 32.245 31.700 -0.058 0.000 0.855 208 G N 0.594 109.352 108.800 -0.071 0.000 2.143 208 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.249 208 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.249 208 G C 0.393 175.267 174.900 -0.043 0.000 0.981 208 G CA 0.103 45.162 45.100 -0.068 0.000 0.665 208 G HN 0.903 nan 8.290 nan 0.000 0.528 209 A N 0.462 123.262 122.820 -0.032 0.000 2.407 209 A HA 0.726 5.042 4.320 -0.006 0.000 0.248 209 A C 1.059 178.640 177.584 -0.006 0.000 1.082 209 A CA 1.032 53.058 52.037 -0.018 0.000 0.785 209 A CB 0.272 19.263 19.000 -0.015 0.000 1.020 209 A HN 1.784 nan 8.150 nan 0.000 0.489 210 T N 0.287 114.840 114.554 -0.002 0.000 2.849 210 T HA 0.297 4.643 4.350 -0.006 0.000 0.284 210 T C 1.112 175.832 174.700 0.034 0.000 1.004 210 T CA -0.137 61.968 62.100 0.008 0.000 1.021 210 T CB 0.519 69.388 68.868 0.000 0.000 1.013 210 T HN 0.683 nan 8.240 nan 0.000 0.527 211 L N 0.573 121.823 121.223 0.044 0.000 2.079 211 L HA -0.052 4.285 4.340 -0.006 0.000 0.210 211 L C 2.649 179.572 176.870 0.088 0.000 1.081 211 L CA 1.996 56.886 54.840 0.083 0.000 0.752 211 L CB -1.050 41.031 42.059 0.036 0.000 0.896 211 L HN 0.946 nan 8.230 nan 0.000 0.433 212 E N -0.050 120.176 120.200 0.043 0.000 2.072 212 E HA -0.258 4.088 4.350 -0.006 0.000 0.191 212 E C 1.925 178.549 176.600 0.041 0.000 0.985 212 E CA 1.673 58.097 56.400 0.040 0.000 0.801 212 E CB -0.069 29.640 29.700 0.016 0.000 0.750 212 E HN 0.706 nan 8.360 nan 0.000 0.452 213 E N 0.066 120.282 120.200 0.025 0.000 2.051 213 E HA -0.153 4.193 4.350 -0.006 0.000 0.192 213 E C 2.369 178.968 176.600 -0.002 0.000 0.991 213 E CA 1.426 57.830 56.400 0.007 0.000 0.799 213 E CB -0.139 29.559 29.700 -0.003 0.000 0.748 213 E HN 0.302 nan 8.360 nan 0.000 0.449 214 M N -0.146 119.467 119.600 0.023 0.000 2.106 214 M HA -0.253 4.223 4.480 -0.006 0.000 0.259 214 M C 2.330 178.602 176.300 -0.046 0.000 1.068 214 M CA 1.624 56.921 55.300 -0.005 0.000 1.100 214 M CB -0.284 32.398 32.600 0.137 0.000 1.351 214 M HN 0.194 nan 8.290 nan 0.000 0.404 215 M N -1.091 118.597 119.600 0.147 0.000 2.156 215 M HA -0.116 4.361 4.480 -0.006 0.000 0.264 215 M C 2.129 178.468 176.300 0.066 0.000 1.067 215 M CA 1.489 56.916 55.300 0.212 0.000 1.131 215 M CB -0.510 32.239 32.600 0.250 0.000 1.368 215 M HN 0.233 nan 8.290 nan 0.000 0.416 216 T N 1.036 115.609 114.554 0.031 0.000 2.665 216 T HA -0.165 4.182 4.350 -0.006 0.000 0.268 216 T C 1.874 176.555 174.700 -0.031 0.000 1.035 216 T CA 1.715 63.818 62.100 0.004 0.000 1.151 216 T CB -0.438 68.430 68.868 0.000 0.000 0.862 216 T HN 0.504 nan 8.240 nan 0.000 0.438 217 A N -0.007 122.773 122.820 -0.067 0.000 2.019 217 A HA -0.055 4.261 4.320 -0.006 0.000 0.219 217 A C 2.270 179.769 177.584 -0.141 0.000 1.164 217 A CA 1.140 53.117 52.037 -0.100 0.000 0.644 217 A CB -0.760 18.169 19.000 -0.118 0.000 0.805 217 A HN 0.640 nan 8.150 nan 0.000 0.449 218 C N -0.186 118.996 119.300 -0.196 0.000 2.974 218 C HA 0.250 4.706 4.460 -0.006 0.000 0.282 218 C C 0.776 175.735 174.990 -0.051 0.000 1.292 218 C CA -0.739 58.143 59.018 -0.228 0.000 1.710 218 C CB -1.076 26.284 27.740 -0.635 0.000 2.036 218 C HN 0.506 nan 8.230 nan 0.000 0.629 219 Q N 0.331 120.127 119.800 -0.007 0.000 2.332 219 Q HA 0.386 4.723 4.340 -0.006 0.000 0.263 219 Q C 1.226 177.234 176.000 0.013 0.000 0.979 219 Q CA 1.508 57.331 55.803 0.034 0.000 0.885 219 Q CB 0.972 29.730 28.738 0.035 0.000 1.218 219 Q HN 0.677 nan 8.270 nan 0.000 0.405 220 G N 1.473 110.288 108.800 0.026 0.000 2.399 220 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.216 220 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.216 220 G C -0.072 174.835 174.900 0.011 0.000 1.096 220 G CA 0.084 45.192 45.100 0.014 0.000 0.650 220 G HN 0.612 nan 8.290 nan 0.000 0.512 221 V N 0.000 119.916 119.914 0.003 0.000 2.409 221 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 221 V CA 0.000 62.299 62.300 -0.002 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