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 3p01_1_C DATA FIRST_RESID 147 DATA SEQUENCE KQRTEELRRA NAQXSLLTVL VQVTQASNSL EAILTPIATA FAESFAVNAC DATA SEQUENCE ILQXLEGQTL STIQGFYSQQ GTVNNWLNQD PLTNEAIATG QIQVAANIAK DATA SEQUENCE DPKLASISQY QDNGIQSHVV IPITYRNEXL GVLSLQWQQP ISLREDELTL DATA SEQUENCE IHLSAQLVAI ALTSSRCSL 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 147 K HA 0.000 nan 4.320 nan 0.000 0.191 147 K C 0.000 176.598 176.600 -0.004 0.000 0.988 147 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 147 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 148 Q N 0.137 119.935 119.800 -0.003 0.000 2.311 148 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 148 Q C 2.460 178.458 176.000 -0.004 0.000 0.954 148 Q CA 1.540 57.341 55.803 -0.003 0.000 0.885 148 Q CB 0.036 28.773 28.738 -0.003 0.000 0.963 148 Q HN 0.670 nan 8.270 nan 0.000 0.471 149 R N 0.063 120.561 120.500 -0.004 0.000 2.090 149 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 149 R C 2.208 178.505 176.300 -0.006 0.000 1.110 149 R CA 1.819 57.916 56.100 -0.005 0.000 0.973 149 R CB -2.097 28.201 30.300 -0.004 0.000 0.869 149 R HN 0.584 nan 8.270 nan 0.000 0.440 150 T N 0.987 115.537 114.554 -0.006 0.000 2.624 150 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 150 T C 2.045 176.739 174.700 -0.009 0.000 1.041 150 T CA 1.813 63.908 62.100 -0.008 0.000 1.159 150 T CB -0.276 68.588 68.868 -0.007 0.000 0.863 150 T HN 0.635 nan 8.240 nan 0.000 0.434 151 E N 0.345 120.540 120.200 -0.009 0.000 2.112 151 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 151 E C 2.835 179.429 176.600 -0.011 0.000 0.979 151 E CA 0.854 57.248 56.400 -0.010 0.000 0.814 151 E CB -0.094 29.601 29.700 -0.008 0.000 0.762 151 E HN 0.790 nan 8.360 nan 0.000 0.460 152 E N 1.312 121.507 120.200 -0.008 0.000 2.160 152 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 152 E C 1.854 178.449 176.600 -0.009 0.000 0.991 152 E CA 1.273 57.669 56.400 -0.007 0.000 0.810 152 E CB -0.665 29.032 29.700 -0.004 0.000 0.742 152 E HN 0.119 nan 8.360 nan 0.000 0.466 153 L N -0.175 121.042 121.223 -0.010 0.000 2.162 153 L HA 0.172 4.512 4.340 -0.000 0.000 0.205 153 L C 2.443 179.302 176.870 -0.017 0.000 1.086 153 L CA 1.801 56.633 54.840 -0.012 0.000 0.778 153 L CB -0.181 41.871 42.059 -0.011 0.000 0.928 153 L HN 0.243 nan 8.230 nan 0.000 0.446 154 R N -0.319 120.169 120.500 -0.019 0.000 2.105 154 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 154 R C 2.383 178.663 176.300 -0.032 0.000 1.135 154 R CA 1.746 57.831 56.100 -0.025 0.000 0.967 154 R CB -0.094 30.193 30.300 -0.023 0.000 0.861 154 R HN 0.395 nan 8.270 nan 0.000 0.442 155 R N -0.470 120.013 120.500 -0.028 0.000 2.073 155 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 155 R C 2.333 178.614 176.300 -0.032 0.000 1.120 155 R CA 1.187 57.268 56.100 -0.032 0.000 0.967 155 R CB -0.316 29.972 30.300 -0.019 0.000 0.862 155 R HN 0.194 nan 8.270 nan 0.000 0.436 156 A N 1.815 124.621 122.820 -0.023 0.000 1.917 156 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 156 A C 1.700 179.267 177.584 -0.030 0.000 1.182 156 A CA 1.750 53.774 52.037 -0.020 0.000 0.633 156 A CB -0.554 18.437 19.000 -0.014 0.000 0.819 156 A HN 0.272 nan 8.150 nan 0.000 0.448 157 N N 0.463 119.143 118.700 -0.034 0.000 2.013 157 N HA -0.168 4.572 4.740 -0.000 0.000 0.195 157 N C 2.013 177.487 175.510 -0.059 0.000 1.051 157 N CA 1.912 54.938 53.050 -0.041 0.000 0.851 157 N CB -0.851 37.613 38.487 -0.038 0.000 1.044 157 N HN 0.459 nan 8.380 nan 0.000 0.422 158 A N 1.470 124.246 122.820 -0.074 0.000 1.883 158 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 158 A C 1.493 179.005 177.584 -0.120 0.000 1.186 158 A CA 1.060 53.030 52.037 -0.112 0.000 0.624 158 A CB -0.755 18.164 19.000 -0.136 0.000 0.822 158 A HN 0.432 nan 8.150 nan 0.000 0.444 162 L N 2.458 123.604 121.223 -0.128 0.000 1.997 162 L HA 0.098 4.438 4.340 -0.000 0.000 0.216 162 L C 2.112 178.911 176.870 -0.120 0.000 1.074 162 L CA 2.088 56.824 54.840 -0.174 0.000 0.763 162 L CB -1.040 40.871 42.059 -0.247 0.000 0.890 162 L HN 0.457 nan 8.230 nan 0.000 0.434 163 L N -0.654 120.522 121.223 -0.078 0.000 2.017 163 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 163 L C 2.514 179.369 176.870 -0.024 0.000 1.073 163 L CA 2.285 57.104 54.840 -0.035 0.000 0.745 163 L CB -1.630 40.422 42.059 -0.013 0.000 0.894 163 L HN 0.333 nan 8.230 nan 0.000 0.432 164 T N -0.927 113.610 114.554 -0.030 0.000 2.607 164 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 164 T C 2.066 176.752 174.700 -0.022 0.000 1.049 164 T CA 1.744 63.831 62.100 -0.022 0.000 1.162 164 T CB -0.439 68.413 68.868 -0.026 0.000 0.863 164 T HN 0.079 nan 8.240 nan 0.000 0.424 165 V N 1.638 121.529 119.914 -0.037 0.000 2.250 165 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 165 V C 2.545 178.630 176.094 -0.015 0.000 1.060 165 V CA 1.781 64.061 62.300 -0.033 0.000 1.030 165 V CB -0.791 30.999 31.823 -0.055 0.000 0.643 165 V HN 0.442 nan 8.190 nan 0.000 0.445 166 L N -0.655 120.559 121.223 -0.014 0.000 2.012 166 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 166 L C 2.494 179.379 176.870 0.024 0.000 1.073 166 L CA 1.445 56.297 54.840 0.020 0.000 0.748 166 L CB -0.764 41.318 42.059 0.038 0.000 0.891 166 L HN 0.205 nan 8.230 nan 0.000 0.431 167 V N 0.333 120.256 119.914 0.016 0.000 2.392 167 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 167 V C 2.561 178.661 176.094 0.009 0.000 1.059 167 V CA 2.285 64.595 62.300 0.016 0.000 1.051 167 V CB -0.656 31.174 31.823 0.012 0.000 0.658 167 V HN 0.682 nan 8.190 nan 0.000 0.455 168 Q N -0.897 118.905 119.800 0.004 0.000 2.212 168 Q HA -0.068 4.272 4.340 -0.000 0.000 0.199 168 Q C 2.052 178.053 176.000 0.002 0.000 0.950 168 Q CA 1.451 57.255 55.803 0.001 0.000 0.863 168 Q CB -0.336 28.400 28.738 -0.004 0.000 0.944 168 Q HN 0.390 nan 8.270 nan 0.000 0.465 169 V N 1.724 121.642 119.914 0.005 0.000 2.490 169 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 169 V C 2.052 178.151 176.094 0.009 0.000 1.061 169 V CA 2.220 64.525 62.300 0.008 0.000 1.064 169 V CB -0.577 31.256 31.823 0.017 0.000 0.670 169 V HN 0.564 nan 8.190 nan 0.000 0.461 170 T N -1.316 113.245 114.554 0.012 0.000 2.732 170 T HA -0.078 4.272 4.350 -0.000 0.000 0.261 170 T C 1.031 175.732 174.700 0.002 0.000 1.040 170 T CA 0.583 62.687 62.100 0.008 0.000 1.145 170 T CB -0.157 68.718 68.868 0.012 0.000 0.866 170 T HN 0.413 nan 8.240 nan 0.000 0.427 171 Q N 0.040 119.841 119.800 0.002 0.000 2.624 171 Q HA 0.290 4.630 4.340 -0.000 0.000 0.256 171 Q C 1.526 177.525 176.000 -0.001 0.000 1.119 171 Q CA 0.773 56.576 55.803 -0.000 0.000 0.995 171 Q CB -0.098 28.640 28.738 0.001 0.000 1.318 171 Q HN 0.467 nan 8.270 nan 0.000 0.534 172 A N -0.131 122.687 122.820 -0.002 0.000 2.624 172 A HA -0.238 4.082 4.320 -0.000 0.000 0.235 172 A C 0.754 178.336 177.584 -0.004 0.000 0.588 172 A CA 1.610 53.645 52.037 -0.003 0.000 1.172 172 A CB -1.645 17.354 19.000 -0.002 0.000 1.370 172 A HN 0.561 nan 8.150 nan 0.000 0.695 173 S N 0.200 115.898 115.700 -0.003 0.000 2.652 173 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 173 S C 0.896 175.492 174.600 -0.007 0.000 1.243 173 S CA -0.038 58.159 58.200 -0.005 0.000 0.999 173 S CB 0.732 63.930 63.200 -0.004 0.000 0.973 173 S HN 0.553 nan 8.310 nan 0.000 0.544 174 N N 0.485 119.180 118.700 -0.009 0.000 2.184 174 N HA 0.145 4.885 4.740 -0.000 0.000 0.206 174 N C -0.390 175.113 175.510 -0.012 0.000 1.151 174 N CA 0.068 53.113 53.050 -0.010 0.000 0.878 174 N CB 0.652 39.133 38.487 -0.009 0.000 1.014 174 N HN 0.625 nan 8.380 nan 0.000 0.512 175 S N -1.238 114.454 115.700 -0.013 0.000 2.636 175 S HA 0.244 4.714 4.470 -0.000 0.000 0.266 175 S C 0.477 175.068 174.600 -0.016 0.000 1.147 175 S CA -0.810 57.381 58.200 -0.015 0.000 0.815 175 S CB 1.146 64.337 63.200 -0.014 0.000 1.119 175 S HN -0.011 nan 8.310 nan 0.000 0.470 176 L N 1.034 122.246 121.223 -0.019 0.000 1.994 176 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 176 L C 2.385 179.246 176.870 -0.015 0.000 1.071 176 L CA 2.064 56.893 54.840 -0.019 0.000 0.745 176 L CB -0.670 41.374 42.059 -0.024 0.000 0.892 176 L HN 0.919 nan 8.230 nan 0.000 0.431 177 E N 0.422 120.612 120.200 -0.016 0.000 2.097 177 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 177 E C 2.177 178.767 176.600 -0.017 0.000 1.000 177 E CA 1.706 58.096 56.400 -0.016 0.000 0.804 177 E CB -0.535 29.155 29.700 -0.016 0.000 0.740 177 E HN 0.677 nan 8.360 nan 0.000 0.454 178 A N 1.195 124.006 122.820 -0.015 0.000 1.917 178 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 178 A C 2.271 179.850 177.584 -0.009 0.000 1.182 178 A CA 1.821 53.850 52.037 -0.014 0.000 0.633 178 A CB -1.057 17.936 19.000 -0.012 0.000 0.819 178 A HN 0.491 nan 8.150 nan 0.000 0.448 179 I N -2.704 117.864 120.570 -0.004 0.000 3.176 179 I HA -0.048 4.122 4.170 -0.000 0.000 0.275 179 I C 1.733 177.857 176.117 0.013 0.000 1.298 179 I CA 0.676 61.980 61.300 0.007 0.000 1.445 179 I CB -0.265 37.742 38.000 0.012 0.000 1.075 179 I HN 0.239 nan 8.210 nan 0.000 0.482 180 L N 1.081 122.305 121.223 0.001 0.000 1.988 180 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 180 L C 2.750 179.625 176.870 0.007 0.000 1.071 180 L CA 2.006 56.848 54.840 0.002 0.000 0.744 180 L CB -1.243 40.810 42.059 -0.010 0.000 0.893 180 L HN 0.265 nan 8.230 nan 0.000 0.433 181 T N 0.251 114.794 114.554 -0.017 0.000 2.684 181 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 181 T C -0.590 174.124 174.700 0.023 0.000 1.036 181 T CA 1.447 63.531 62.100 -0.027 0.000 1.148 181 T CB -1.300 67.520 68.868 -0.079 0.000 0.863 181 T HN 0.287 nan 8.240 nan 0.000 0.436 182 P HA 0.075 nan 4.420 nan 0.000 0.217 182 P C 1.607 178.948 177.300 0.067 0.000 1.151 182 P CA 0.873 63.994 63.100 0.035 0.000 0.828 182 P CB -0.224 31.488 31.700 0.020 0.000 0.788 183 I N 0.042 120.664 120.570 0.087 0.000 2.226 183 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 183 I C 2.519 178.783 176.117 0.245 0.000 1.100 183 I CA 1.477 62.876 61.300 0.166 0.000 1.374 183 I CB -0.700 37.394 38.000 0.157 0.000 1.057 183 I HN -0.086 nan 8.210 nan 0.000 0.413 184 A N 0.156 123.067 122.820 0.152 0.000 1.902 184 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 184 A C 2.352 180.041 177.584 0.174 0.000 1.181 184 A CA 2.432 54.566 52.037 0.161 0.000 0.623 184 A CB -1.068 18.009 19.000 0.127 0.000 0.818 184 A HN 0.382 nan 8.150 nan 0.000 0.443 185 T N 0.253 114.873 114.554 0.110 0.000 2.788 185 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 185 T C 2.142 176.793 174.700 -0.082 0.000 1.044 185 T CA 1.468 63.543 62.100 -0.041 0.000 1.139 185 T CB -0.374 68.496 68.868 0.003 0.000 0.867 185 T HN 0.596 nan 8.240 nan 0.000 0.454 186 A N 0.239 123.071 122.820 0.020 0.000 2.015 186 A HA 0.086 4.406 4.320 -0.000 0.000 0.219 186 A C 1.899 179.468 177.584 -0.026 0.000 1.163 186 A CA 0.994 53.014 52.037 -0.030 0.000 0.646 186 A CB -0.791 18.189 19.000 -0.033 0.000 0.806 186 A HN 0.485 nan 8.150 nan 0.000 0.448 187 F N -0.233 119.739 119.950 0.037 0.000 2.234 187 F HA 0.055 4.582 4.527 -0.000 0.000 0.296 187 F C 2.681 178.574 175.800 0.155 0.000 1.089 187 F CA 0.931 59.028 58.000 0.161 0.000 1.343 187 F CB -0.106 38.963 39.000 0.116 0.000 1.040 187 F HN 0.253 nan 8.300 nan 0.000 0.498 188 A N 0.295 123.205 122.820 0.150 0.000 1.930 188 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 188 A C 2.111 179.654 177.584 -0.069 0.000 1.175 188 A CA 1.865 53.894 52.037 -0.013 0.000 0.627 188 A CB -1.262 17.573 19.000 -0.276 0.000 0.815 188 A HN 0.367 nan 8.150 nan 0.000 0.443 189 E N -0.095 120.023 120.200 -0.136 0.000 2.017 189 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 189 E C 2.235 178.783 176.600 -0.087 0.000 0.997 189 E CA 1.880 58.206 56.400 -0.122 0.000 0.804 189 E CB -1.269 28.349 29.700 -0.136 0.000 0.757 189 E HN 0.610 nan 8.360 nan 0.000 0.448 190 S N -0.242 115.373 115.700 -0.141 0.000 2.370 190 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 190 S C 1.452 175.812 174.600 -0.400 0.000 1.033 190 S CA 1.460 59.445 58.200 -0.358 0.000 1.011 190 S CB -0.306 62.530 63.200 -0.607 0.000 0.852 190 S HN 0.527 nan 8.310 nan 0.000 0.457 191 F N 0.753 120.761 119.950 0.097 0.000 2.639 191 F HA 0.504 5.031 4.527 -0.000 0.000 0.300 191 F C 1.075 177.071 175.800 0.327 0.000 1.109 191 F CA -0.133 58.014 58.000 0.245 0.000 1.335 191 F CB -0.283 38.932 39.000 0.358 0.000 1.014 191 F HN 0.098 nan 8.300 nan 0.000 0.537 192 A N 0.653 123.646 122.820 0.288 0.000 2.415 192 A HA -0.177 4.143 4.320 -0.000 0.000 0.292 192 A C 0.081 177.902 177.584 0.396 0.000 1.452 192 A CA 0.352 52.554 52.037 0.274 0.000 0.750 192 A CB -2.112 17.034 19.000 0.245 0.000 1.099 192 A HN 0.177 nan 8.150 nan 0.000 0.391 193 V N 0.325 120.345 119.914 0.177 0.000 2.837 193 V HA 0.329 4.449 4.120 -0.000 0.000 0.310 193 V C 1.578 177.626 176.094 -0.077 0.000 1.059 193 V CA 0.218 62.376 62.300 -0.237 0.000 1.004 193 V CB 1.775 33.385 31.823 -0.355 0.000 1.045 193 V HN 0.827 nan 8.190 nan 0.000 0.465 194 N N 1.926 120.517 118.700 -0.180 0.000 2.173 194 N HA 0.140 4.880 4.740 -0.000 0.000 0.184 194 N C 0.085 175.607 175.510 0.019 0.000 1.025 194 N CA 1.293 54.343 53.050 -0.000 0.000 0.852 194 N CB 0.093 38.592 38.487 0.020 0.000 0.998 194 N HN 0.809 nan 8.380 nan 0.000 0.427 195 A N -1.072 121.701 122.820 -0.079 0.000 2.475 195 A HA 0.611 4.931 4.320 -0.000 0.000 0.301 195 A C -1.337 176.211 177.584 -0.060 0.000 1.059 195 A CA -0.648 51.375 52.037 -0.022 0.000 0.710 195 A CB 1.164 20.097 19.000 -0.111 0.000 1.288 195 A HN 0.304 nan 8.150 nan 0.000 0.408 196 C N 3.287 122.632 119.300 0.074 0.000 2.396 196 C HA 0.802 5.262 4.460 -0.000 0.000 0.321 196 C C -0.898 174.124 174.990 0.053 0.000 1.233 196 C CA -0.555 58.467 59.018 0.008 0.000 1.440 196 C CB -0.879 26.895 27.740 0.057 0.000 2.110 196 C HN 0.677 nan 8.230 nan 0.000 0.473 197 I N 5.809 126.349 120.570 -0.049 0.000 2.474 197 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 197 I C -0.771 175.300 176.117 -0.076 0.000 1.005 197 I CA -0.640 60.646 61.300 -0.023 0.000 1.113 197 I CB 1.809 39.733 38.000 -0.128 0.000 1.289 197 I HN 0.422 nan 8.210 nan 0.000 0.436 198 L N 6.798 128.001 121.223 -0.033 0.000 2.353 198 L HA 0.475 4.815 4.340 -0.000 0.000 0.270 198 L C -0.585 176.258 176.870 -0.046 0.000 1.003 198 L CA 0.188 54.980 54.840 -0.080 0.000 0.862 198 L CB 1.095 43.107 42.059 -0.080 0.000 1.221 198 L HN 0.658 nan 8.230 nan 0.000 0.430 202 E N 1.799 121.995 120.200 -0.007 0.000 2.183 202 E HA 0.533 4.883 4.350 -0.000 0.000 0.250 202 E C 0.489 177.088 176.600 -0.001 0.000 0.901 202 E CA 0.268 56.666 56.400 -0.003 0.000 0.741 202 E CB 1.675 31.373 29.700 -0.003 0.000 1.182 202 E HN 0.808 nan 8.360 nan 0.000 0.425 203 G N 3.241 112.041 108.800 0.001 0.000 2.559 203 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.282 203 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.282 203 G C 0.578 175.478 174.900 0.001 0.000 1.177 203 G CA 0.068 45.170 45.100 0.002 0.000 0.960 203 G HN 0.543 nan 8.290 nan 0.000 0.540 204 Q N 0.868 120.668 119.800 0.000 0.000 2.219 204 Q HA 0.293 4.633 4.340 -0.000 0.000 0.209 204 Q C -0.085 175.914 176.000 -0.003 0.000 0.854 204 Q CA 0.529 56.331 55.803 -0.001 0.000 0.960 204 Q CB 0.793 29.532 28.738 0.001 0.000 1.116 204 Q HN 0.484 nan 8.270 nan 0.000 0.500 205 T N 0.851 115.403 114.554 -0.003 0.000 2.771 205 T HA 0.388 4.737 4.350 -0.000 0.000 0.281 205 T C 0.032 174.727 174.700 -0.009 0.000 0.982 205 T CA -0.557 61.540 62.100 -0.004 0.000 0.978 205 T CB 1.262 70.130 68.868 -0.001 0.000 0.930 205 T HN 0.118 nan 8.240 nan 0.000 0.447 206 L N 3.252 124.467 121.223 -0.014 0.000 2.490 206 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 206 L C 1.185 178.045 176.870 -0.016 0.000 1.201 206 L CA -0.202 54.625 54.840 -0.022 0.000 0.869 206 L CB 0.476 42.514 42.059 -0.034 0.000 1.123 206 L HN 0.770 nan 8.230 nan 0.000 0.484 207 S N -0.161 115.529 115.700 -0.016 0.000 2.745 207 S HA 0.289 4.759 4.470 -0.000 0.000 0.292 207 S C 0.925 175.520 174.600 -0.009 0.000 1.133 207 S CA -0.062 58.132 58.200 -0.010 0.000 0.998 207 S CB 1.683 64.878 63.200 -0.009 0.000 1.087 207 S HN 0.728 nan 8.310 nan 0.000 0.551 208 T N -0.706 113.846 114.554 -0.003 0.000 3.118 208 T HA 0.221 4.571 4.350 -0.000 0.000 0.260 208 T C 0.824 175.528 174.700 0.006 0.000 1.139 208 T CA 0.014 62.116 62.100 0.003 0.000 1.085 208 T CB -0.639 68.232 68.868 0.005 0.000 0.934 208 T HN 0.570 nan 8.240 nan 0.000 0.518 209 I N 3.512 124.083 120.570 0.000 0.000 2.505 209 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 209 I C 0.252 176.370 176.117 0.002 0.000 1.104 209 I CA 0.093 61.393 61.300 -0.001 0.000 1.387 209 I CB -0.408 37.588 38.000 -0.007 0.000 1.404 209 I HN 0.587 nan 8.210 nan 0.000 0.528 210 Q N 5.262 125.071 119.800 0.014 0.000 2.575 210 Q HA 0.769 5.109 4.340 -0.000 0.000 0.290 210 Q C -1.296 174.722 176.000 0.030 0.000 0.963 210 Q CA -1.121 54.700 55.803 0.030 0.000 0.783 210 Q CB 2.401 31.178 28.738 0.066 0.000 1.467 210 Q HN 0.616 nan 8.270 nan 0.000 0.402 211 G N 0.978 109.803 108.800 0.041 0.000 2.638 211 G HA2 0.753 4.713 3.960 -0.000 0.000 0.302 211 G HA3 0.753 4.713 3.960 -0.000 0.000 0.302 211 G C -1.475 173.485 174.900 0.101 0.000 1.365 211 G CA -0.703 44.395 45.100 -0.004 0.000 0.987 211 G HN 0.659 nan 8.290 nan 0.000 0.495 212 F N 0.202 120.150 119.950 -0.004 0.000 2.654 212 F HA 0.777 5.304 4.527 -0.000 0.000 0.308 212 F C -1.938 173.898 175.800 0.060 0.000 1.108 212 F CA -2.197 55.807 58.000 0.007 0.000 0.957 212 F CB 1.582 40.556 39.000 -0.044 0.000 1.309 212 F HN 0.585 nan 8.300 nan 0.000 0.446 213 Y N 1.411 121.856 120.300 0.242 0.000 2.377 213 Y HA 0.786 5.336 4.550 -0.000 0.000 0.339 213 Y C -0.833 175.219 175.900 0.253 0.000 1.011 213 Y CA -0.369 57.831 58.100 0.167 0.000 1.093 213 Y CB 1.932 40.440 38.460 0.080 0.000 1.201 213 Y HN 0.862 nan 8.280 nan 0.000 0.455 214 S N 3.662 119.046 115.700 -0.528 0.000 2.709 214 S HA 0.280 4.750 4.470 -0.000 0.000 0.302 214 S C 0.202 174.298 174.600 -0.840 0.000 1.127 214 S CA -0.878 57.052 58.200 -0.451 0.000 0.905 214 S CB 2.031 65.145 63.200 -0.142 0.000 1.151 214 S HN 0.825 nan 8.310 nan 0.000 0.510 215 Q N 0.125 119.751 119.800 -0.290 0.000 2.250 215 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 215 Q C 0.712 176.650 176.000 -0.103 0.000 0.941 215 Q CA 0.978 56.706 55.803 -0.125 0.000 0.872 215 Q CB -0.072 28.689 28.738 0.038 0.000 0.965 215 Q HN 0.558 nan 8.270 nan 0.000 0.480 216 Q N -0.627 119.119 119.800 -0.090 0.000 2.360 216 Q HA 0.172 4.512 4.340 -0.000 0.000 0.202 216 Q C 0.953 176.921 176.000 -0.054 0.000 0.915 216 Q CA 0.616 56.387 55.803 -0.053 0.000 0.943 216 Q CB 0.518 29.238 28.738 -0.029 0.000 1.064 216 Q HN 0.491 nan 8.270 nan 0.000 0.511 217 G N -0.126 108.614 108.800 -0.100 0.000 2.196 217 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.268 217 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.268 217 G C 0.391 175.356 174.900 0.108 0.000 0.975 217 G CA 0.850 45.924 45.100 -0.043 0.000 0.648 217 G HN 0.363 nan 8.290 nan 0.000 0.538 218 T N 0.029 114.619 114.554 0.060 0.000 2.856 218 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 218 T C -0.176 174.469 174.700 -0.091 0.000 1.008 218 T CA 0.223 62.347 62.100 0.040 0.000 0.997 218 T CB 2.127 70.996 68.868 0.000 0.000 0.992 218 T HN 1.382 nan 8.240 nan 0.000 0.454 219 V N 1.629 121.394 119.914 -0.249 0.000 3.012 219 V HA 0.694 4.814 4.120 -0.000 0.000 0.307 219 V C -1.059 174.888 176.094 -0.244 0.000 1.166 219 V CA -1.412 60.670 62.300 -0.364 0.000 0.974 219 V CB 2.126 33.493 31.823 -0.760 0.000 1.040 219 V HN 0.771 nan 8.190 nan 0.000 0.428 220 N N 2.969 121.601 118.700 -0.113 0.000 2.414 220 N HA 0.346 5.086 4.740 -0.000 0.000 0.256 220 N C -0.524 174.973 175.510 -0.021 0.000 1.029 220 N CA -0.220 52.826 53.050 -0.006 0.000 0.948 220 N CB 0.650 39.203 38.487 0.109 0.000 1.102 220 N HN 0.788 nan 8.380 nan 0.000 0.496 221 N N 2.822 121.449 118.700 -0.122 0.000 2.469 221 N HA 0.064 4.804 4.740 -0.000 0.000 0.239 221 N C -0.409 175.037 175.510 -0.106 0.000 1.053 221 N CA -0.564 52.342 53.050 -0.240 0.000 0.937 221 N CB 0.235 38.597 38.487 -0.208 0.000 1.163 221 N HN 0.736 nan 8.380 nan 0.000 0.509 222 W N 4.276 125.485 121.300 -0.153 0.000 2.818 222 W HA 0.285 4.945 4.660 -0.000 0.000 0.403 222 W C 0.043 176.502 176.519 -0.101 0.000 0.991 222 W CA -0.368 56.905 57.345 -0.120 0.000 1.925 222 W CB -0.797 28.581 29.460 -0.137 0.000 1.166 222 W HN 0.237 nan 8.180 nan 0.000 0.605 223 L N 2.579 123.554 121.223 -0.412 0.000 2.261 223 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 223 L C 2.734 179.550 176.870 -0.090 0.000 1.114 223 L CA 1.907 56.538 54.840 -0.348 0.000 0.777 223 L CB -0.762 41.093 42.059 -0.340 0.000 0.910 223 L HN 0.142 nan 8.230 nan 0.000 0.440 224 N N 0.296 118.978 118.700 -0.031 0.000 2.443 224 N HA -0.244 4.496 4.740 -0.000 0.000 0.184 224 N C 1.405 176.956 175.510 0.067 0.000 1.037 224 N CA 1.144 54.203 53.050 0.015 0.000 0.896 224 N CB -0.063 38.432 38.487 0.014 0.000 0.959 224 N HN 0.527 nan 8.380 nan 0.000 0.442 225 Q N 0.005 119.887 119.800 0.137 0.000 2.247 225 Q HA 0.098 4.438 4.340 -0.000 0.000 0.211 225 Q C -0.893 175.257 176.000 0.249 0.000 0.861 225 Q CA -0.290 55.619 55.803 0.176 0.000 0.949 225 Q CB 0.587 29.433 28.738 0.180 0.000 1.115 225 Q HN 0.298 nan 8.270 nan 0.000 0.507 226 D N 0.434 120.992 120.400 0.264 0.000 2.280 226 D HA 0.099 4.739 4.640 -0.000 0.000 0.243 226 D C -1.924 174.524 176.300 0.248 0.000 1.129 226 D CA -2.182 52.036 54.000 0.364 0.000 0.848 226 D CB 1.481 42.439 40.800 0.263 0.000 1.107 226 D HN -0.187 nan 8.370 nan 0.000 0.471 227 P HA -0.115 nan 4.420 nan 0.000 0.219 227 P C 1.276 178.655 177.300 0.133 0.000 1.146 227 P CA 0.351 63.546 63.100 0.158 0.000 0.808 227 P CB 0.223 32.006 31.700 0.138 0.000 0.779 228 L N -0.924 120.414 121.223 0.193 0.000 2.005 228 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 228 L C 2.205 179.097 176.870 0.037 0.000 1.072 228 L CA 2.141 57.051 54.840 0.118 0.000 0.744 228 L CB -1.599 40.572 42.059 0.187 0.000 0.895 228 L HN -0.066 nan 8.230 nan 0.000 0.433 229 T N -0.392 114.186 114.554 0.040 0.000 2.665 229 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 229 T C 1.800 176.496 174.700 -0.006 0.000 1.035 229 T CA 1.798 63.885 62.100 -0.022 0.000 1.151 229 T CB -0.435 68.411 68.868 -0.038 0.000 0.862 229 T HN 0.410 nan 8.240 nan 0.000 0.438 230 N N 0.225 118.941 118.700 0.027 0.000 2.137 230 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 230 N C 2.043 177.562 175.510 0.015 0.000 1.017 230 N CA 1.371 54.436 53.050 0.024 0.000 0.859 230 N CB -0.081 38.433 38.487 0.044 0.000 1.002 230 N HN 0.443 nan 8.380 nan 0.000 0.428 231 E N 0.801 121.011 120.200 0.017 0.000 2.158 231 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 231 E C 1.798 178.395 176.600 -0.005 0.000 0.982 231 E CA 0.867 57.273 56.400 0.009 0.000 0.823 231 E CB -0.084 29.625 29.700 0.015 0.000 0.766 231 E HN 0.311 nan 8.360 nan 0.000 0.468 232 A N 0.626 123.434 122.820 -0.020 0.000 1.902 232 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 232 A C 2.238 179.807 177.584 -0.025 0.000 1.181 232 A CA 1.457 53.474 52.037 -0.034 0.000 0.623 232 A CB -0.667 18.295 19.000 -0.064 0.000 0.818 232 A HN 0.357 nan 8.150 nan 0.000 0.443 233 I N -0.366 120.191 120.570 -0.021 0.000 2.252 233 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 233 I C 2.902 179.015 176.117 -0.007 0.000 1.102 233 I CA 1.088 62.378 61.300 -0.016 0.000 1.385 233 I CB -0.238 37.754 38.000 -0.014 0.000 1.064 233 I HN 0.349 nan 8.210 nan 0.000 0.414 234 A N -0.735 122.084 122.820 -0.002 0.000 2.015 234 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 234 A C 2.316 179.901 177.584 0.002 0.000 1.163 234 A CA 2.158 54.196 52.037 0.002 0.000 0.646 234 A CB -0.563 18.441 19.000 0.006 0.000 0.806 234 A HN 0.366 nan 8.150 nan 0.000 0.448 235 T N -2.508 112.046 114.554 0.000 0.000 3.000 235 T HA 0.378 4.728 4.350 -0.000 0.000 0.248 235 T C 1.373 176.075 174.700 0.004 0.000 1.034 235 T CA 1.100 63.201 62.100 0.003 0.000 1.060 235 T CB 0.266 69.135 68.868 0.003 0.000 0.983 235 T HN 1.311 nan 8.240 nan 0.000 0.482 236 G N 1.638 110.437 108.800 -0.001 0.000 2.162 236 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 236 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 236 G C -0.056 174.848 174.900 0.007 0.000 0.976 236 G CA 0.022 45.123 45.100 0.002 0.000 0.655 236 G HN 0.442 nan 8.290 nan 0.000 0.533 237 Q N -0.261 119.541 119.800 0.003 0.000 2.266 237 Q HA 0.617 4.957 4.340 -0.000 0.000 0.261 237 Q C 0.772 176.757 176.000 -0.025 0.000 0.985 237 Q CA -1.161 54.649 55.803 0.012 0.000 0.873 237 Q CB 1.813 30.566 28.738 0.025 0.000 1.306 237 Q HN 0.502 nan 8.270 nan 0.000 0.447 238 I N 1.963 122.504 120.570 -0.048 0.000 2.872 238 I HA -0.137 4.033 4.170 -0.000 0.000 0.291 238 I C -0.478 175.603 176.117 -0.060 0.000 1.216 238 I CA 0.593 61.831 61.300 -0.103 0.000 1.424 238 I CB 0.363 38.254 38.000 -0.181 0.000 1.351 238 I HN 0.330 nan 8.210 nan 0.000 0.592 239 Q N 6.917 126.669 119.800 -0.080 0.000 2.290 239 Q HA 0.404 4.744 4.340 -0.000 0.000 0.269 239 Q C -1.200 174.763 176.000 -0.061 0.000 1.016 239 Q CA -0.600 55.170 55.803 -0.055 0.000 0.754 239 Q CB 2.103 30.808 28.738 -0.055 0.000 1.247 239 Q HN 0.443 nan 8.270 nan 0.000 0.451 240 V N 1.208 121.109 119.914 -0.021 0.000 2.483 240 V HA 0.794 4.914 4.120 -0.000 0.000 0.295 240 V C -0.324 175.783 176.094 0.023 0.000 1.035 240 V CA -0.662 61.640 62.300 0.004 0.000 0.896 240 V CB 1.743 33.572 31.823 0.009 0.000 0.986 240 V HN 0.799 nan 8.190 nan 0.000 0.447 241 A N 3.407 126.264 122.820 0.063 0.000 2.646 241 A HA 0.725 5.045 4.320 -0.000 0.000 0.312 241 A C 0.707 178.341 177.584 0.084 0.000 1.245 241 A CA 0.188 52.263 52.037 0.064 0.000 0.755 241 A CB 1.110 20.157 19.000 0.078 0.000 1.132 241 A HN 1.135 nan 8.150 nan 0.000 0.458 242 A N 1.732 124.573 122.820 0.034 0.000 2.167 242 A HA 0.192 4.512 4.320 -0.000 0.000 0.214 242 A C 0.726 178.319 177.584 0.015 0.000 1.151 242 A CA 0.681 52.723 52.037 0.008 0.000 0.735 242 A CB -0.040 18.943 19.000 -0.029 0.000 0.802 242 A HN 0.578 nan 8.150 nan 0.000 0.467 243 N N -0.724 117.987 118.700 0.020 0.000 2.519 243 N HA 0.327 5.067 4.740 -0.000 0.000 0.291 243 N C -0.895 174.616 175.510 0.001 0.000 1.107 243 N CA -0.441 52.619 53.050 0.016 0.000 0.904 243 N CB 1.327 39.815 38.487 0.002 0.000 1.500 243 N HN -0.058 nan 8.380 nan 0.000 0.510 244 I N 2.291 122.868 120.570 0.012 0.000 3.686 244 I HA 0.151 4.321 4.170 -0.000 0.000 0.308 244 I C 1.568 177.663 176.117 -0.036 0.000 1.254 244 I CA 0.362 61.638 61.300 -0.039 0.000 1.175 244 I CB -0.183 37.816 38.000 -0.002 0.000 1.009 244 I HN 0.656 nan 8.210 nan 0.000 0.459 245 A N -0.213 122.596 122.820 -0.019 0.000 2.108 245 A HA 0.240 4.560 4.320 -0.000 0.000 0.206 245 A C 2.272 179.842 177.584 -0.024 0.000 1.212 245 A CA 0.718 52.744 52.037 -0.019 0.000 0.843 245 A CB -0.139 18.857 19.000 -0.006 0.000 0.902 245 A HN 0.239 nan 8.150 nan 0.000 0.477 246 K N -0.238 120.148 120.400 -0.023 0.000 2.361 246 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 246 K C 0.111 176.696 176.600 -0.026 0.000 1.032 246 K CA 0.615 56.890 56.287 -0.020 0.000 1.048 246 K CB -0.116 32.377 32.500 -0.013 0.000 0.842 246 K HN 0.346 nan 8.250 nan 0.000 0.526 247 D N 0.461 120.836 120.400 -0.040 0.000 2.359 247 D HA 0.255 4.895 4.640 -0.000 0.000 0.230 247 D C -1.961 174.308 176.300 -0.052 0.000 1.118 247 D CA -2.421 51.552 54.000 -0.045 0.000 0.844 247 D CB 1.898 42.664 40.800 -0.057 0.000 1.059 247 D HN -0.072 nan 8.370 nan 0.000 0.493 248 P HA -0.162 nan 4.420 nan 0.000 0.214 248 P C 1.011 178.293 177.300 -0.031 0.000 1.163 248 P CA 1.998 65.081 63.100 -0.028 0.000 0.889 248 P CB 0.178 31.869 31.700 -0.016 0.000 0.790 249 K N -0.676 119.709 120.400 -0.025 0.000 2.574 249 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 249 K C 1.624 178.210 176.600 -0.023 0.000 1.035 249 K CA 1.184 57.464 56.287 -0.012 0.000 0.982 249 K CB -1.335 31.168 32.500 0.005 0.000 0.795 249 K HN 0.212 nan 8.250 nan 0.000 0.491 250 L N -2.794 118.380 121.223 -0.082 0.000 2.885 250 L HA 0.321 4.661 4.340 -0.000 0.000 0.251 250 L C 2.386 179.151 176.870 -0.176 0.000 1.071 250 L CA 0.450 55.182 54.840 -0.180 0.000 0.956 250 L CB 0.348 42.147 42.059 -0.434 0.000 1.483 250 L HN 0.100 nan 8.230 nan 0.000 0.525 251 A N 0.008 122.752 122.820 -0.127 0.000 2.263 251 A HA 0.052 4.372 4.320 -0.000 0.000 0.205 251 A C 1.872 179.428 177.584 -0.046 0.000 1.226 251 A CA 1.140 53.130 52.037 -0.079 0.000 0.810 251 A CB -0.475 18.490 19.000 -0.059 0.000 0.784 251 A HN 0.370 nan 8.150 nan 0.000 0.486 252 S N -0.358 115.318 115.700 -0.040 0.000 2.357 252 S HA 0.164 4.634 4.470 -0.000 0.000 0.209 252 S C 0.613 175.205 174.600 -0.014 0.000 1.023 252 S CA -0.348 57.840 58.200 -0.020 0.000 0.933 252 S CB -0.446 62.749 63.200 -0.008 0.000 0.897 252 S HN 0.416 nan 8.310 nan 0.000 0.529 253 I N 2.711 123.284 120.570 0.006 0.000 3.153 253 I HA -0.142 4.028 4.170 -0.000 0.000 0.330 253 I C 1.712 177.814 176.117 -0.025 0.000 1.198 253 I CA 0.602 61.915 61.300 0.021 0.000 1.475 253 I CB -0.095 37.987 38.000 0.136 0.000 1.295 253 I HN 0.436 nan 8.210 nan 0.000 0.540 254 S N 4.553 120.204 115.700 -0.080 0.000 2.336 254 S HA -0.234 4.236 4.470 -0.000 0.000 0.214 254 S C 1.693 176.146 174.600 -0.245 0.000 1.032 254 S CA 1.554 59.675 58.200 -0.132 0.000 1.001 254 S CB -0.491 62.629 63.200 -0.134 0.000 0.953 254 S HN 0.745 nan 8.310 nan 0.000 0.430 255 Q N -0.141 119.378 119.800 -0.468 0.000 2.197 255 Q HA -0.160 4.180 4.340 -0.000 0.000 0.211 255 Q C 1.748 177.159 176.000 -0.982 0.000 0.993 255 Q CA 2.031 57.248 55.803 -0.977 0.000 0.883 255 Q CB -0.688 26.929 28.738 -1.868 0.000 0.916 255 Q HN 0.807 nan 8.270 nan 0.000 0.418 256 Y N 0.132 120.009 120.300 -0.706 0.000 2.049 256 Y HA -0.329 4.222 4.550 0.000 0.000 0.277 256 Y C 2.623 178.425 175.900 -0.163 0.000 1.143 256 Y CA 2.033 59.957 58.100 -0.294 0.000 1.115 256 Y CB -0.515 37.889 38.460 -0.093 0.000 0.975 256 Y HN 0.213 nan 8.280 nan 0.000 0.487 257 Q N 0.268 120.087 119.800 0.031 0.000 2.135 257 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 257 Q C 0.872 176.843 176.000 -0.049 0.000 0.981 257 Q CA 1.938 57.741 55.803 -0.001 0.000 0.856 257 Q CB -0.121 28.612 28.738 -0.009 0.000 0.902 257 Q HN 0.405 nan 8.270 nan 0.000 0.425 258 D N -0.155 120.175 120.400 -0.116 0.000 2.371 258 D HA -0.038 4.602 4.640 -0.000 0.000 0.234 258 D C 0.038 176.267 176.300 -0.119 0.000 1.049 258 D CA 0.436 54.362 54.000 -0.123 0.000 0.907 258 D CB 0.049 40.751 40.800 -0.164 0.000 0.891 258 D HN 0.369 nan 8.370 nan 0.000 0.531 259 N N -1.054 117.586 118.700 -0.100 0.000 2.118 259 N HA 0.188 4.928 4.740 -0.000 0.000 0.226 259 N C 0.916 176.426 175.510 0.001 0.000 1.305 259 N CA 0.339 53.361 53.050 -0.048 0.000 0.890 259 N CB 1.302 39.771 38.487 -0.030 0.000 1.118 259 N HN 0.031 nan 8.380 nan 0.000 0.511 260 G N 1.111 109.917 108.800 0.011 0.000 2.249 260 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 260 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 260 G C -0.305 174.648 174.900 0.089 0.000 1.036 260 G CA -0.132 44.996 45.100 0.047 0.000 0.824 260 G HN 0.181 nan 8.290 nan 0.000 0.504 261 I N -0.254 120.385 120.570 0.115 0.000 2.471 261 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 261 I C 1.090 177.353 176.117 0.243 0.000 1.079 261 I CA 0.191 61.602 61.300 0.185 0.000 1.398 261 I CB 1.314 39.433 38.000 0.198 0.000 1.403 261 I HN 0.163 nan 8.210 nan 0.000 0.530 262 Q N 2.953 122.896 119.800 0.237 0.000 2.246 262 Q HA 0.214 4.554 4.340 -0.000 0.000 0.222 262 Q C 0.115 176.249 176.000 0.223 0.000 0.851 262 Q CA 0.183 56.103 55.803 0.196 0.000 0.945 262 Q CB 0.808 29.633 28.738 0.145 0.000 1.122 262 Q HN 0.712 nan 8.270 nan 0.000 0.508 263 S N -0.643 115.259 115.700 0.337 0.000 2.537 263 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 263 S C -2.163 172.797 174.600 0.600 0.000 1.148 263 S CA -0.528 57.903 58.200 0.384 0.000 0.868 263 S CB 0.931 64.314 63.200 0.304 0.000 1.115 263 S HN 0.350 nan 8.310 nan 0.000 0.461 264 H N 1.802 121.113 119.070 0.402 0.000 3.087 264 H HA 0.596 5.152 4.556 -0.000 0.000 0.348 264 H C -1.989 173.502 175.328 0.273 0.000 1.092 264 H CA -0.616 55.648 56.048 0.360 0.000 1.285 264 H CB 1.569 31.574 29.762 0.406 0.000 1.875 264 H HN 0.461 nan 8.280 nan 0.000 0.512 265 V N 5.636 125.613 119.914 0.105 0.000 2.483 265 V HA 0.322 4.442 4.120 -0.000 0.000 0.297 265 V C -0.534 175.366 176.094 -0.324 0.000 1.027 265 V CA -0.712 61.540 62.300 -0.079 0.000 0.855 265 V CB 1.617 33.495 31.823 0.092 0.000 0.995 265 V HN 0.429 nan 8.190 nan 0.000 0.424 266 V N 6.149 125.848 119.914 -0.359 0.000 2.540 266 V HA 0.616 4.736 4.120 -0.000 0.000 0.302 266 V C -0.502 175.463 176.094 -0.214 0.000 1.035 266 V CA -0.597 61.513 62.300 -0.318 0.000 0.873 266 V CB 2.059 33.686 31.823 -0.326 0.000 0.992 266 V HN 0.791 nan 8.190 nan 0.000 0.428 267 I N 6.508 126.955 120.570 -0.204 0.000 2.498 267 I HA 0.646 4.816 4.170 -0.000 0.000 0.290 267 I C -2.590 173.441 176.117 -0.144 0.000 1.032 267 I CA -2.348 58.846 61.300 -0.178 0.000 1.073 267 I CB 3.046 40.919 38.000 -0.212 0.000 1.251 267 I HN 0.447 nan 8.210 nan 0.000 0.426 268 P HA 0.215 nan 4.420 nan 0.000 0.269 268 P C -1.012 176.252 177.300 -0.060 0.000 1.215 268 P CA 0.244 63.303 63.100 -0.068 0.000 0.780 268 P CB 0.459 32.135 31.700 -0.039 0.000 0.898 269 I N 1.993 122.537 120.570 -0.043 0.000 2.390 269 I HA 0.241 4.411 4.170 -0.000 0.000 0.283 269 I C -0.201 175.929 176.117 0.023 0.000 1.016 269 I CA 0.167 61.457 61.300 -0.017 0.000 1.151 269 I CB 1.117 39.094 38.000 -0.038 0.000 1.293 269 I HN 0.153 nan 8.210 nan 0.000 0.458 270 T N 5.158 119.741 114.554 0.048 0.000 2.848 270 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 270 T C -1.142 173.629 174.700 0.119 0.000 0.995 270 T CA -0.499 61.640 62.100 0.065 0.000 0.970 270 T CB 1.104 69.991 68.868 0.032 0.000 0.976 270 T HN 0.212 nan 8.240 nan 0.000 0.441 271 Y N 3.929 124.234 120.300 0.008 0.000 2.331 271 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 271 Y C 1.156 177.063 175.900 0.011 0.000 0.992 271 Y CA -0.525 57.582 58.100 0.012 0.000 1.121 271 Y CB 0.423 38.889 38.460 0.010 0.000 1.184 271 Y HN 0.799 nan 8.280 nan 0.000 0.469 272 R N 1.945 122.123 120.500 -0.536 0.000 3.812 272 R HA -0.422 3.918 4.340 -0.000 0.000 0.448 272 R C 0.304 176.530 176.300 -0.123 0.000 0.241 272 R CA 2.046 57.946 56.100 -0.333 0.000 1.418 272 R CB -1.132 28.975 30.300 -0.321 0.000 0.951 272 R HN 0.716 nan 8.270 nan 0.000 0.584 273 N N 1.270 119.933 118.700 -0.061 0.000 2.251 273 N HA 0.112 4.852 4.740 -0.000 0.000 0.217 273 N C -0.733 174.784 175.510 0.012 0.000 1.124 273 N CA 0.161 53.200 53.050 -0.019 0.000 0.843 273 N CB 0.528 39.006 38.487 -0.015 0.000 1.024 273 N HN 0.191 nan 8.380 nan 0.000 0.501 277 G N 0.044 108.833 108.800 -0.019 0.000 2.428 277 G HA2 0.554 4.514 3.960 -0.000 0.000 0.305 277 G HA3 0.554 4.514 3.960 -0.000 0.000 0.305 277 G C -2.150 172.714 174.900 -0.059 0.000 1.260 277 G CA -0.233 44.843 45.100 -0.039 0.000 0.853 277 G HN -0.203 nan 8.290 nan 0.000 0.480 278 V N 0.012 119.876 119.914 -0.084 0.000 2.888 278 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 278 V C -1.418 174.584 176.094 -0.153 0.000 1.114 278 V CA -0.650 61.583 62.300 -0.112 0.000 0.940 278 V CB 1.989 33.752 31.823 -0.100 0.000 1.021 278 V HN 0.891 nan 8.190 nan 0.000 0.426 279 L N 4.241 125.344 121.223 -0.201 0.000 2.356 279 L HA 0.829 5.169 4.340 -0.000 0.000 0.277 279 L C -0.258 176.458 176.870 -0.256 0.000 0.996 279 L CA 0.220 54.895 54.840 -0.274 0.000 0.822 279 L CB 1.918 43.726 42.059 -0.418 0.000 1.256 279 L HN 0.695 nan 8.230 nan 0.000 0.413 280 S N 6.384 121.953 115.700 -0.219 0.000 2.552 280 S HA 0.716 5.186 4.470 -0.000 0.000 0.314 280 S C -1.088 173.416 174.600 -0.161 0.000 1.099 280 S CA -0.656 57.453 58.200 -0.152 0.000 1.070 280 S CB 0.520 63.691 63.200 -0.048 0.000 0.998 280 S HN 0.602 nan 8.310 nan 0.000 0.474 281 L N 5.547 126.660 121.223 -0.184 0.000 2.287 281 L HA 0.574 4.914 4.340 -0.000 0.000 0.287 281 L C 0.011 176.655 176.870 -0.378 0.000 1.022 281 L CA -0.563 54.044 54.840 -0.389 0.000 0.814 281 L CB 1.499 43.265 42.059 -0.489 0.000 1.217 281 L HN 0.730 nan 8.230 nan 0.000 0.420 282 Q N 2.952 122.449 119.800 -0.504 0.000 2.394 282 Q HA 0.560 4.900 4.340 -0.000 0.000 0.273 282 Q C -1.810 173.954 176.000 -0.392 0.000 1.089 282 Q CA -0.908 54.737 55.803 -0.262 0.000 0.812 282 Q CB 2.655 31.285 28.738 -0.181 0.000 1.353 282 Q HN 0.474 nan 8.270 nan 0.000 0.438 283 W N 0.743 122.111 121.300 0.114 0.000 2.882 283 W HA 0.294 4.955 4.660 0.000 0.000 0.345 283 W C 0.388 176.964 176.519 0.095 0.000 1.125 283 W CA -0.529 56.880 57.345 0.106 0.000 1.167 283 W CB 2.371 31.897 29.460 0.111 0.000 1.431 283 W HN 0.814 nan 8.180 nan 0.000 0.543 284 Q N 0.030 120.031 119.800 0.335 0.000 2.356 284 Q HA 0.003 4.343 4.340 -0.000 0.000 0.205 284 Q C -0.078 176.032 176.000 0.183 0.000 0.901 284 Q CA 0.418 56.347 55.803 0.210 0.000 0.938 284 Q CB 0.863 29.689 28.738 0.148 0.000 1.081 284 Q HN 0.283 nan 8.270 nan 0.000 0.517 285 Q N 0.189 120.115 119.800 0.211 0.000 2.248 285 Q HA 0.350 4.690 4.340 -0.000 0.000 0.263 285 Q C -2.463 173.592 176.000 0.092 0.000 1.007 285 Q CA -2.166 53.709 55.803 0.119 0.000 0.877 285 Q CB 0.937 29.723 28.738 0.080 0.000 1.315 285 Q HN -0.105 nan 8.270 nan 0.000 0.454 286 P HA 0.263 nan 4.420 nan 0.000 0.274 286 P C -0.918 176.314 177.300 -0.114 0.000 1.231 286 P CA -0.201 62.890 63.100 -0.014 0.000 0.790 286 P CB 0.513 32.209 31.700 -0.007 0.000 0.951 287 I N -3.076 117.372 120.570 -0.204 0.000 2.969 287 I HA 0.862 5.032 4.170 -0.000 0.000 0.307 287 I C -0.457 175.540 176.117 -0.200 0.000 1.149 287 I CA -0.999 60.127 61.300 -0.291 0.000 1.008 287 I CB 1.927 39.546 38.000 -0.634 0.000 1.232 287 I HN 0.261 nan 8.210 nan 0.000 0.435 288 S N 4.341 119.950 115.700 -0.152 0.000 2.664 288 S HA 0.937 5.407 4.470 -0.000 0.000 0.304 288 S C -0.738 173.809 174.600 -0.088 0.000 1.099 288 S CA -0.886 57.256 58.200 -0.096 0.000 1.003 288 S CB 1.316 64.483 63.200 -0.056 0.000 1.092 288 S HN 0.636 nan 8.310 nan 0.000 0.525 289 L N 1.813 123.011 121.223 -0.043 0.000 2.438 289 L HA 0.472 4.812 4.340 -0.000 0.000 0.270 289 L C -0.081 176.803 176.870 0.022 0.000 0.972 289 L CA -0.679 54.158 54.840 -0.005 0.000 0.831 289 L CB 2.224 44.288 42.059 0.008 0.000 1.273 289 L HN 0.709 nan 8.230 nan 0.000 0.405 290 R N 1.599 122.121 120.500 0.037 0.000 2.641 290 R HA 0.086 4.426 4.340 -0.000 0.000 0.269 290 R C 0.778 177.110 176.300 0.054 0.000 1.074 290 R CA -0.342 55.780 56.100 0.037 0.000 1.133 290 R CB 0.875 31.196 30.300 0.034 0.000 1.029 290 R HN 0.638 nan 8.270 nan 0.000 0.488 291 E N 1.528 121.754 120.200 0.043 0.000 2.095 291 E HA -0.310 4.040 4.350 -0.000 0.000 0.212 291 E C 1.423 178.063 176.600 0.067 0.000 1.044 291 E CA 2.255 58.684 56.400 0.048 0.000 0.857 291 E CB -0.007 29.712 29.700 0.030 0.000 0.764 291 E HN 0.699 nan 8.360 nan 0.000 0.462 292 D N -0.197 120.238 120.400 0.058 0.000 2.310 292 D HA -0.167 4.473 4.640 -0.000 0.000 0.212 292 D C 1.319 177.680 176.300 0.102 0.000 0.965 292 D CA 0.843 54.882 54.000 0.066 0.000 0.879 292 D CB -0.138 40.686 40.800 0.040 0.000 0.921 292 D HN 0.319 nan 8.370 nan 0.000 0.510 293 E N 0.446 120.722 120.200 0.127 0.000 2.016 293 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 293 E C 2.477 179.233 176.600 0.260 0.000 0.985 293 E CA 0.409 56.939 56.400 0.218 0.000 0.802 293 E CB -0.019 29.822 29.700 0.235 0.000 0.762 293 E HN 0.229 nan 8.360 nan 0.000 0.448 294 L N 0.898 122.238 121.223 0.194 0.000 2.013 294 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 294 L C 2.636 179.678 176.870 0.287 0.000 1.073 294 L CA 1.472 56.431 54.840 0.198 0.000 0.753 294 L CB -0.846 41.313 42.059 0.167 0.000 0.890 294 L HN 0.230 nan 8.230 nan 0.000 0.432 295 T N 0.237 114.924 114.554 0.221 0.000 2.685 295 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 295 T C 1.783 176.609 174.700 0.211 0.000 1.034 295 T CA 1.770 63.983 62.100 0.189 0.000 1.149 295 T CB -0.337 68.591 68.868 0.099 0.000 0.860 295 T HN 0.153 nan 8.240 nan 0.000 0.449 296 L N 0.710 122.058 121.223 0.208 0.000 2.056 296 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 296 L C 2.137 179.174 176.870 0.278 0.000 1.078 296 L CA 1.399 56.367 54.840 0.214 0.000 0.749 296 L CB -0.595 41.587 42.059 0.205 0.000 0.901 296 L HN 0.282 nan 8.230 nan 0.000 0.433 297 I N -1.035 119.715 120.570 0.302 0.000 2.179 297 I HA -0.358 3.811 4.170 -0.000 0.000 0.242 297 I C 2.388 178.587 176.117 0.136 0.000 1.088 297 I CA 1.530 62.957 61.300 0.212 0.000 1.357 297 I CB -0.485 37.526 38.000 0.019 0.000 1.051 297 I HN 0.362 nan 8.210 nan 0.000 0.409 298 H N -0.016 119.121 119.070 0.113 0.000 2.289 298 H HA -0.242 4.314 4.556 -0.000 0.000 0.296 298 H C 1.947 177.332 175.328 0.096 0.000 1.091 298 H CA 2.119 58.217 56.048 0.082 0.000 1.274 298 H CB -0.218 29.579 29.762 0.058 0.000 1.364 298 H HN 0.149 nan 8.280 nan 0.000 0.490 299 L N 0.430 121.799 121.223 0.244 0.000 1.994 299 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 299 L C 2.496 179.464 176.870 0.163 0.000 1.071 299 L CA 2.105 57.044 54.840 0.166 0.000 0.745 299 L CB -0.873 41.264 42.059 0.130 0.000 0.892 299 L HN 0.393 nan 8.230 nan 0.000 0.431 300 S N -0.514 115.304 115.700 0.195 0.000 2.368 300 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 300 S C 2.138 176.923 174.600 0.309 0.000 1.030 300 S CA 0.913 59.250 58.200 0.228 0.000 0.999 300 S CB -1.136 62.187 63.200 0.205 0.000 0.844 300 S HN 0.509 nan 8.310 nan 0.000 0.459 301 A N 1.672 124.662 122.820 0.283 0.000 1.940 301 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 301 A C 2.335 179.995 177.584 0.126 0.000 1.176 301 A CA 1.627 53.760 52.037 0.160 0.000 0.631 301 A CB -0.845 18.179 19.000 0.041 0.000 0.814 301 A HN 0.681 nan 8.150 nan 0.000 0.446 302 Q N -1.258 118.623 119.800 0.134 0.000 2.167 302 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 302 Q C 2.034 178.115 176.000 0.135 0.000 0.970 302 Q CA 1.271 57.146 55.803 0.120 0.000 0.855 302 Q CB -0.264 28.538 28.738 0.106 0.000 0.911 302 Q HN 0.612 nan 8.270 nan 0.000 0.438 303 L N -0.084 121.222 121.223 0.139 0.000 2.072 303 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 303 L C 2.029 178.975 176.870 0.127 0.000 1.079 303 L CA 1.354 56.271 54.840 0.128 0.000 0.752 303 L CB -0.537 41.590 42.059 0.113 0.000 0.906 303 L HN -0.043 nan 8.230 nan 0.000 0.436 304 V N 0.623 120.625 119.914 0.148 0.000 2.324 304 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 304 V C 2.875 179.020 176.094 0.085 0.000 1.060 304 V CA 1.815 64.188 62.300 0.123 0.000 1.042 304 V CB -1.569 30.329 31.823 0.125 0.000 0.650 304 V HN 0.640 nan 8.190 nan 0.000 0.450 305 A N -0.212 122.673 122.820 0.107 0.000 1.902 305 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 305 A C 2.161 179.815 177.584 0.118 0.000 1.181 305 A CA 2.014 54.126 52.037 0.125 0.000 0.623 305 A CB -0.519 18.596 19.000 0.190 0.000 0.818 305 A HN 0.543 nan 8.150 nan 0.000 0.443 306 I N -0.375 120.298 120.570 0.171 0.000 2.252 306 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 306 I C 2.977 179.081 176.117 -0.022 0.000 1.102 306 I CA 0.843 62.209 61.300 0.110 0.000 1.385 306 I CB -0.512 37.601 38.000 0.189 0.000 1.064 306 I HN 0.353 nan 8.210 nan 0.000 0.414 307 A N 1.746 124.579 122.820 0.021 0.000 1.842 307 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 307 A C 2.301 179.864 177.584 -0.035 0.000 1.206 307 A CA 1.872 53.911 52.037 0.003 0.000 0.630 307 A CB -1.215 17.806 19.000 0.034 0.000 0.839 307 A HN 0.363 nan 8.150 nan 0.000 0.447 308 L N -0.864 120.342 121.223 -0.028 0.000 2.011 308 L HA -0.297 4.043 4.340 -0.000 0.000 0.225 308 L C 2.764 179.571 176.870 -0.104 0.000 1.084 308 L CA 2.253 57.063 54.840 -0.050 0.000 0.791 308 L CB -1.390 40.648 42.059 -0.034 0.000 0.898 308 L HN 0.437 nan 8.230 nan 0.000 0.440 309 T N -0.819 113.619 114.554 -0.193 0.000 2.881 309 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 309 T C 2.077 176.626 174.700 -0.252 0.000 1.068 309 T CA 1.344 63.254 62.100 -0.318 0.000 1.131 309 T CB -0.289 68.119 68.868 -0.767 0.000 0.871 309 T HN 0.615 nan 8.240 nan 0.000 0.479 310 S N 1.769 117.358 115.700 -0.186 0.000 2.382 310 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 310 S C 2.256 176.809 174.600 -0.080 0.000 1.027 310 S CA 1.283 59.414 58.200 -0.115 0.000 0.991 310 S CB -0.582 62.577 63.200 -0.068 0.000 0.823 310 S HN 0.484 nan 8.310 nan 0.000 0.469 311 S N 1.815 117.474 115.700 -0.069 0.000 2.338 311 S HA 0.116 4.586 4.470 -0.000 0.000 0.218 311 S C 0.968 175.538 174.600 -0.052 0.000 1.032 311 S CA 0.576 58.747 58.200 -0.049 0.000 0.999 311 S CB -0.247 62.930 63.200 -0.038 0.000 0.905 311 S HN 0.475 nan 8.310 nan 0.000 0.439 312 R N -0.654 119.809 120.500 -0.062 0.000 2.533 312 R HA 0.369 4.709 4.340 -0.000 0.000 0.288 312 R C -0.147 176.113 176.300 -0.066 0.000 1.039 312 R CA -0.382 55.687 56.100 -0.053 0.000 0.909 312 R CB 1.263 31.541 30.300 -0.037 0.000 1.195 312 R HN 0.211 nan 8.270 nan 0.000 0.438 313 C N 1.245 120.511 119.300 -0.057 0.000 2.413 313 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 313 C C 1.671 176.643 174.990 -0.031 0.000 1.265 313 C CA 1.292 60.279 59.018 -0.051 0.000 1.752 313 C CB -0.743 26.979 27.740 -0.029 0.000 1.998 313 C HN 0.883 nan 8.230 nan 0.000 0.489 314 S N -1.008 114.678 115.700 -0.023 0.000 2.648 314 S HA 0.720 5.190 4.470 -0.000 0.000 0.305 314 S C -0.626 173.964 174.600 -0.017 0.000 1.094 314 S CA -0.522 57.669 58.200 -0.014 0.000 0.983 314 S CB 0.695 63.891 63.200 -0.007 0.000 1.101 314 S HN 0.217 nan 8.310 nan 0.000 0.514 315 L N 0.000 121.215 121.223 -0.013 0.000 2.949 315 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 315 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 315 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502