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 2d3e_1_C DATA FIRST_RESID 153 DATA SEQUENCE DKVEELLSKN YHLENEVARL KKLLERAEER AELSEGKCAE LEEELKTVTN DATA SEQUENCE NLKSLEAQAE KYSQKEDKYE EEIKVLSDKL KEAETRAEFA ERSVTKLEKS DATA SEQUENCE IDDLEDELYA QKLKYKAISE ELDHALNDMT 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 153 D HA 0.000 nan 4.640 nan 0.000 0.175 153 D C 0.000 176.300 176.300 0.000 0.000 2.045 153 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 153 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 154 K N 0.453 120.854 120.400 0.001 0.000 2.284 154 K HA 0.257 4.577 4.320 -0.000 0.000 0.198 154 K C 2.025 178.629 176.600 0.006 0.000 1.048 154 K CA 1.100 57.389 56.287 0.003 0.000 0.987 154 K CB 0.680 33.181 32.500 0.003 0.000 0.800 154 K HN 0.271 nan 8.250 nan 0.000 0.486 155 V N 1.411 121.328 119.914 0.005 0.000 2.453 155 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 155 V C 2.149 178.248 176.094 0.008 0.000 1.048 155 V CA 1.849 64.153 62.300 0.007 0.000 1.049 155 V CB -0.174 31.652 31.823 0.005 0.000 0.672 155 V HN 0.413 nan 8.190 nan 0.000 0.457 156 E N 0.126 120.328 120.200 0.004 0.000 2.106 156 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 156 E C 2.257 178.861 176.600 0.006 0.000 0.984 156 E CA 1.353 57.753 56.400 0.001 0.000 0.806 156 E CB -0.052 29.645 29.700 -0.004 0.000 0.750 156 E HN 0.687 nan 8.360 nan 0.000 0.458 157 E N 0.238 120.443 120.200 0.007 0.000 2.106 157 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 157 E C 2.178 178.790 176.600 0.020 0.000 0.984 157 E CA 0.622 57.028 56.400 0.010 0.000 0.806 157 E CB 0.041 29.744 29.700 0.004 0.000 0.750 157 E HN 0.335 nan 8.360 nan 0.000 0.458 158 L N 0.509 121.745 121.223 0.022 0.000 2.072 158 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 158 L C 2.571 179.470 176.870 0.048 0.000 1.079 158 L CA 0.585 55.444 54.840 0.031 0.000 0.752 158 L CB -0.236 41.838 42.059 0.024 0.000 0.906 158 L HN 0.218 nan 8.230 nan 0.000 0.436 159 L N -1.059 120.189 121.223 0.042 0.000 2.079 159 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 159 L C 2.662 179.587 176.870 0.091 0.000 1.081 159 L CA 1.098 55.971 54.840 0.055 0.000 0.752 159 L CB -0.383 41.692 42.059 0.026 0.000 0.896 159 L HN 0.185 nan 8.230 nan 0.000 0.433 160 S N -0.609 115.135 115.700 0.074 0.000 2.357 160 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 160 S C 1.935 176.635 174.600 0.167 0.000 1.031 160 S CA 1.028 59.294 58.200 0.110 0.000 0.982 160 S CB -0.000 63.234 63.200 0.057 0.000 0.853 160 S HN 0.325 nan 8.310 nan 0.000 0.458 161 K N 1.337 121.801 120.400 0.106 0.000 2.026 161 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 161 K C 1.908 178.594 176.600 0.144 0.000 1.048 161 K CA 1.394 57.744 56.287 0.105 0.000 0.929 161 K CB -0.229 32.303 32.500 0.053 0.000 0.713 161 K HN 0.165 nan 8.250 nan 0.000 0.439 162 N N 0.572 119.343 118.700 0.118 0.000 2.043 162 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 162 N C 1.661 177.240 175.510 0.116 0.000 1.037 162 N CA 1.336 54.447 53.050 0.101 0.000 0.851 162 N CB -0.719 37.820 38.487 0.087 0.000 1.027 162 N HN 0.217 nan 8.380 nan 0.000 0.422 163 Y N 1.523 121.853 120.300 0.049 0.000 2.114 163 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 163 Y C 2.778 178.703 175.900 0.042 0.000 1.165 163 Y CA 2.109 60.232 58.100 0.039 0.000 1.148 163 Y CB -0.659 37.825 38.460 0.041 0.000 0.972 163 Y HN 0.335 nan 8.280 nan 0.000 0.504 164 H N 0.134 119.239 119.070 0.059 0.000 2.319 164 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 164 H C 2.197 177.472 175.328 -0.088 0.000 1.092 164 H CA 2.258 58.295 56.048 -0.019 0.000 1.302 164 H CB -0.398 29.398 29.762 0.057 0.000 1.373 164 H HN 0.464 nan 8.280 nan 0.000 0.497 165 L N 0.770 121.999 121.223 0.010 0.000 2.017 165 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 165 L C 2.792 179.579 176.870 -0.137 0.000 1.073 165 L CA 1.574 56.392 54.840 -0.036 0.000 0.745 165 L CB -0.404 41.681 42.059 0.042 0.000 0.894 165 L HN 0.348 nan 8.230 nan 0.000 0.432 166 E N 0.034 120.145 120.200 -0.148 0.000 2.130 166 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 166 E C 1.823 178.281 176.600 -0.236 0.000 0.998 166 E CA 1.610 57.908 56.400 -0.171 0.000 0.806 166 E CB -0.380 29.216 29.700 -0.174 0.000 0.738 166 E HN 0.627 nan 8.360 nan 0.000 0.459 167 N N 0.495 118.979 118.700 -0.359 0.000 2.171 167 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 167 N C 1.932 177.284 175.510 -0.263 0.000 1.021 167 N CA 0.435 53.282 53.050 -0.339 0.000 0.854 167 N CB 0.037 38.268 38.487 -0.427 0.000 0.994 167 N HN 0.159 nan 8.380 nan 0.000 0.426 168 E N 0.745 120.761 120.200 -0.307 0.000 2.085 168 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 168 E C 1.888 178.410 176.600 -0.130 0.000 0.994 168 E CA 0.809 57.076 56.400 -0.222 0.000 0.801 168 E CB 0.188 29.761 29.700 -0.211 0.000 0.743 168 E HN 0.100 nan 8.360 nan 0.000 0.453 169 V N 1.070 120.913 119.914 -0.119 0.000 2.295 169 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 169 V C 2.391 178.439 176.094 -0.076 0.000 1.049 169 V CA 1.866 64.119 62.300 -0.079 0.000 1.024 169 V CB -0.762 31.020 31.823 -0.069 0.000 0.648 169 V HN 0.407 nan 8.190 nan 0.000 0.447 170 A N 0.060 122.822 122.820 -0.095 0.000 1.873 170 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 170 A C 2.337 179.881 177.584 -0.068 0.000 1.193 170 A CA 2.215 54.205 52.037 -0.080 0.000 0.629 170 A CB -0.591 18.352 19.000 -0.095 0.000 0.826 170 A HN 0.530 nan 8.150 nan 0.000 0.447 171 R N -0.670 119.783 120.500 -0.079 0.000 2.105 171 R HA -0.049 4.291 4.340 -0.000 0.000 0.239 171 R C 2.108 178.380 176.300 -0.047 0.000 1.135 171 R CA 1.373 57.437 56.100 -0.061 0.000 0.967 171 R CB -0.546 29.713 30.300 -0.068 0.000 0.861 171 R HN 0.520 nan 8.270 nan 0.000 0.442 172 L N 0.886 122.079 121.223 -0.049 0.000 2.046 172 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 172 L C 2.230 179.082 176.870 -0.029 0.000 1.077 172 L CA 1.519 56.338 54.840 -0.036 0.000 0.747 172 L CB -0.305 41.733 42.059 -0.035 0.000 0.896 172 L HN 0.173 nan 8.230 nan 0.000 0.432 173 K N -0.294 120.086 120.400 -0.033 0.000 2.211 173 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 173 K C 2.071 178.657 176.600 -0.023 0.000 1.050 173 K CA 0.880 57.151 56.287 -0.026 0.000 0.945 173 K CB 0.018 32.501 32.500 -0.029 0.000 0.732 173 K HN 0.005 nan 8.250 nan 0.000 0.451 174 K N 1.137 121.521 120.400 -0.026 0.000 2.155 174 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 174 K C 1.740 178.329 176.600 -0.018 0.000 1.052 174 K CA 0.820 57.094 56.287 -0.022 0.000 0.948 174 K CB 0.078 32.563 32.500 -0.025 0.000 0.728 174 K HN 0.028 nan 8.250 nan 0.000 0.448 175 L N -0.278 120.934 121.223 -0.019 0.000 2.049 175 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 175 L C 2.061 178.923 176.870 -0.013 0.000 1.074 175 L CA 0.461 55.292 54.840 -0.015 0.000 0.749 175 L CB -0.547 41.503 42.059 -0.015 0.000 0.907 175 L HN 0.156 nan 8.230 nan 0.000 0.439 176 L N 0.237 121.451 121.223 -0.014 0.000 2.263 176 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 176 L C 2.162 179.026 176.870 -0.011 0.000 1.111 176 L CA 1.627 56.460 54.840 -0.012 0.000 0.773 176 L CB -0.547 41.504 42.059 -0.012 0.000 0.906 176 L HN 0.291 nan 8.230 nan 0.000 0.439 177 E N -0.849 119.344 120.200 -0.012 0.000 2.012 177 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 177 E C 2.045 178.640 176.600 -0.009 0.000 0.977 177 E CA 0.341 56.735 56.400 -0.011 0.000 0.832 177 E CB -0.032 29.661 29.700 -0.012 0.000 0.790 177 E HN 0.291 nan 8.360 nan 0.000 0.466 178 R N 0.506 121.000 120.500 -0.009 0.000 2.204 178 R HA -0.192 4.148 4.340 -0.000 0.000 0.253 178 R C 1.949 178.245 176.300 -0.007 0.000 1.172 178 R CA 1.241 57.336 56.100 -0.008 0.000 0.994 178 R CB -1.081 29.215 30.300 -0.008 0.000 0.874 178 R HN 0.283 nan 8.270 nan 0.000 0.462 179 A N 0.970 123.786 122.820 -0.007 0.000 1.831 179 A HA -0.132 4.188 4.320 -0.000 0.000 0.213 179 A C 2.099 179.680 177.584 -0.006 0.000 1.223 179 A CA 1.080 53.113 52.037 -0.006 0.000 0.604 179 A CB -0.583 18.413 19.000 -0.007 0.000 0.878 179 A HN 0.353 nan 8.150 nan 0.000 0.450 180 E N -0.210 119.986 120.200 -0.006 0.000 2.273 180 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 180 E C 1.897 178.493 176.600 -0.005 0.000 1.002 180 E CA 1.396 57.793 56.400 -0.006 0.000 0.828 180 E CB -0.050 29.646 29.700 -0.006 0.000 0.747 180 E HN 0.779 nan 8.360 nan 0.000 0.491 181 E N 0.578 120.775 120.200 -0.006 0.000 2.021 181 E HA -0.220 4.130 4.350 -0.000 0.000 0.189 181 E C 2.289 178.887 176.600 -0.004 0.000 0.980 181 E CA 0.602 56.999 56.400 -0.005 0.000 0.803 181 E CB -0.198 29.499 29.700 -0.005 0.000 0.766 181 E HN 0.091 nan 8.360 nan 0.000 0.449 182 R N 0.473 120.971 120.500 -0.004 0.000 2.117 182 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 182 R C 2.153 178.450 176.300 -0.004 0.000 1.143 182 R CA 1.327 57.425 56.100 -0.004 0.000 0.968 182 R CB -0.389 29.909 30.300 -0.004 0.000 0.863 182 R HN 0.274 nan 8.270 nan 0.000 0.444 183 A N 2.226 125.044 122.820 -0.004 0.000 1.836 183 A HA -0.259 4.061 4.320 -0.000 0.000 0.215 183 A C 1.879 179.461 177.584 -0.003 0.000 1.214 183 A CA 1.949 53.984 52.037 -0.003 0.000 0.636 183 A CB -0.977 18.020 19.000 -0.004 0.000 0.847 183 A HN 0.691 nan 8.150 nan 0.000 0.451 184 E N 0.134 120.332 120.200 -0.003 0.000 2.333 184 E HA -0.196 4.154 4.350 -0.000 0.000 0.200 184 E C 1.862 178.460 176.600 -0.003 0.000 1.010 184 E CA 1.200 57.598 56.400 -0.003 0.000 0.841 184 E CB -0.544 29.154 29.700 -0.003 0.000 0.757 184 E HN 0.657 nan 8.360 nan 0.000 0.508 185 L N 0.931 122.152 121.223 -0.003 0.000 2.004 185 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 185 L C 2.660 179.528 176.870 -0.003 0.000 1.089 185 L CA 1.581 56.419 54.840 -0.003 0.000 0.756 185 L CB -0.455 41.602 42.059 -0.003 0.000 0.900 185 L HN 0.151 nan 8.230 nan 0.000 0.440 186 S N -0.770 114.928 115.700 -0.003 0.000 2.465 186 S HA -0.271 4.199 4.470 -0.000 0.000 0.241 186 S C 1.811 176.410 174.600 -0.002 0.000 1.000 186 S CA 1.650 59.848 58.200 -0.002 0.000 0.964 186 S CB -0.455 62.744 63.200 -0.002 0.000 0.763 186 S HN 0.552 nan 8.310 nan 0.000 0.512 187 E N -0.317 119.882 120.200 -0.003 0.000 2.152 187 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 187 E C 1.963 178.562 176.600 -0.003 0.000 0.983 187 E CA 0.974 57.372 56.400 -0.003 0.000 0.818 187 E CB -0.515 29.183 29.700 -0.003 0.000 0.758 187 E HN 0.624 nan 8.360 nan 0.000 0.467 188 G N 0.670 109.468 108.800 -0.003 0.000 2.492 188 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 188 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 188 G C 1.598 176.497 174.900 -0.002 0.000 1.147 188 G CA -0.072 45.027 45.100 -0.002 0.000 0.809 188 G HN 0.003 nan 8.290 nan 0.000 0.533 189 K N 0.571 120.970 120.400 -0.002 0.000 2.362 189 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 189 K C 2.203 178.802 176.600 -0.002 0.000 1.045 189 K CA 0.652 56.938 56.287 -0.002 0.000 0.936 189 K CB -0.709 31.790 32.500 -0.002 0.000 0.747 189 K HN 0.364 nan 8.250 nan 0.000 0.467 190 C N -0.316 118.982 119.300 -0.002 0.000 2.544 190 C HA 0.153 4.613 4.460 -0.000 0.000 0.280 190 C C 2.656 177.645 174.990 -0.002 0.000 1.295 190 C CA 0.943 59.960 59.018 -0.002 0.000 1.702 190 C CB -0.891 26.847 27.740 -0.002 0.000 2.090 190 C HN 0.525 nan 8.230 nan 0.000 0.493 191 A N -0.140 122.678 122.820 -0.002 0.000 2.084 191 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 191 A C 2.071 179.653 177.584 -0.003 0.000 1.161 191 A CA 2.237 54.273 52.037 -0.003 0.000 0.653 191 A CB -0.717 18.281 19.000 -0.003 0.000 0.802 191 A HN 0.854 nan 8.150 nan 0.000 0.457 192 E N -0.375 119.824 120.200 -0.002 0.000 2.042 192 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 192 E C 1.947 178.546 176.600 -0.002 0.000 0.974 192 E CA 0.494 56.892 56.400 -0.002 0.000 0.806 192 E CB -0.178 29.520 29.700 -0.002 0.000 0.769 192 E HN 0.566 nan 8.360 nan 0.000 0.451 193 L N 1.297 122.519 121.223 -0.002 0.000 2.017 193 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 193 L C 2.623 179.492 176.870 -0.003 0.000 1.073 193 L CA 1.891 56.730 54.840 -0.002 0.000 0.745 193 L CB -0.728 41.329 42.059 -0.002 0.000 0.894 193 L HN 0.343 nan 8.230 nan 0.000 0.432 194 E N 0.004 120.202 120.200 -0.003 0.000 2.401 194 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 194 E C 1.785 178.383 176.600 -0.003 0.000 1.023 194 E CA 1.072 57.471 56.400 -0.003 0.000 0.859 194 E CB -0.011 29.687 29.700 -0.003 0.000 0.780 194 E HN 0.403 nan 8.360 nan 0.000 0.523 195 E N 1.012 121.210 120.200 -0.003 0.000 2.086 195 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 195 E C 2.271 178.869 176.600 -0.004 0.000 0.975 195 E CA 1.823 58.221 56.400 -0.003 0.000 0.813 195 E CB -0.225 29.474 29.700 -0.003 0.000 0.768 195 E HN 0.438 nan 8.360 nan 0.000 0.457 196 E N 0.578 120.776 120.200 -0.003 0.000 2.153 196 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 196 E C 1.855 178.453 176.600 -0.004 0.000 0.988 196 E CA 1.337 57.736 56.400 -0.003 0.000 0.811 196 E CB -0.959 28.739 29.700 -0.003 0.000 0.746 196 E HN 0.249 nan 8.360 nan 0.000 0.466 197 L N -0.171 121.050 121.223 -0.004 0.000 2.551 197 L HA 0.130 4.470 4.340 -0.000 0.000 0.228 197 L C 2.160 179.027 176.870 -0.005 0.000 1.153 197 L CA 1.931 56.769 54.840 -0.004 0.000 0.851 197 L CB 0.092 42.149 42.059 -0.004 0.000 0.959 197 L HN 0.346 nan 8.230 nan 0.000 0.451 198 K N -2.189 118.208 120.400 -0.005 0.000 2.276 198 K HA -0.006 4.314 4.320 -0.000 0.000 0.198 198 K C 1.619 178.216 176.600 -0.006 0.000 1.052 198 K CA 1.009 57.293 56.287 -0.005 0.000 0.984 198 K CB 0.200 32.697 32.500 -0.005 0.000 0.836 198 K HN 0.241 nan 8.250 nan 0.000 0.490 199 T N 0.929 115.479 114.554 -0.006 0.000 2.735 199 T HA -0.065 4.285 4.350 -0.000 0.000 0.256 199 T C 1.822 176.518 174.700 -0.007 0.000 1.042 199 T CA 1.266 63.362 62.100 -0.006 0.000 1.147 199 T CB -0.137 68.728 68.868 -0.005 0.000 0.865 199 T HN -0.058 nan 8.240 nan 0.000 0.421 200 V N 1.909 121.819 119.914 -0.006 0.000 2.469 200 V HA -0.189 3.931 4.120 -0.000 0.000 0.251 200 V C 2.674 178.763 176.094 -0.007 0.000 1.064 200 V CA 1.923 64.220 62.300 -0.006 0.000 1.066 200 V CB -1.076 30.744 31.823 -0.005 0.000 0.667 200 V HN 0.554 nan 8.190 nan 0.000 0.461 201 T N -0.212 114.338 114.554 -0.007 0.000 2.985 201 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 201 T C 2.033 176.727 174.700 -0.010 0.000 1.076 201 T CA 1.345 63.440 62.100 -0.008 0.000 1.135 201 T CB -0.544 68.320 68.868 -0.007 0.000 0.890 201 T HN 0.800 nan 8.240 nan 0.000 0.480 202 N N 1.604 120.298 118.700 -0.010 0.000 2.135 202 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 202 N C 1.992 177.494 175.510 -0.014 0.000 1.027 202 N CA 1.658 54.701 53.050 -0.012 0.000 0.849 202 N CB -1.603 36.878 38.487 -0.011 0.000 1.002 202 N HN 0.658 nan 8.380 nan 0.000 0.425 203 N N 0.334 119.026 118.700 -0.013 0.000 2.550 203 N HA 0.139 4.879 4.740 -0.000 0.000 0.186 203 N C 1.681 177.181 175.510 -0.017 0.000 1.110 203 N CA 1.084 54.125 53.050 -0.015 0.000 0.912 203 N CB -0.244 38.236 38.487 -0.012 0.000 0.968 203 N HN 0.504 nan 8.380 nan 0.000 0.448 204 L N -0.160 121.054 121.223 -0.015 0.000 2.185 204 L HA 0.129 4.469 4.340 -0.000 0.000 0.198 204 L C 2.768 179.626 176.870 -0.020 0.000 1.079 204 L CA 2.275 57.106 54.840 -0.015 0.000 0.780 204 L CB -1.250 40.802 42.059 -0.012 0.000 0.955 204 L HN 0.428 nan 8.230 nan 0.000 0.462 205 K N 0.170 120.559 120.400 -0.018 0.000 2.286 205 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 205 K C 2.144 178.727 176.600 -0.028 0.000 1.045 205 K CA 1.656 57.931 56.287 -0.021 0.000 0.935 205 K CB -1.279 31.210 32.500 -0.018 0.000 0.737 205 K HN 0.633 nan 8.250 nan 0.000 0.460 206 S N 0.088 115.770 115.700 -0.030 0.000 2.331 206 S HA -0.067 4.403 4.470 -0.000 0.000 0.208 206 S C 1.957 176.525 174.600 -0.053 0.000 1.032 206 S CA 1.062 59.238 58.200 -0.040 0.000 0.991 206 S CB -0.429 62.749 63.200 -0.035 0.000 0.980 206 S HN 0.537 nan 8.310 nan 0.000 0.433 207 L N 1.654 122.847 121.223 -0.049 0.000 2.064 207 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 207 L C 2.977 179.809 176.870 -0.062 0.000 1.077 207 L CA 2.613 57.418 54.840 -0.058 0.000 0.766 207 L CB -1.198 40.839 42.059 -0.036 0.000 0.890 207 L HN 0.748 nan 8.230 nan 0.000 0.435 208 E N -0.250 119.924 120.200 -0.044 0.000 2.049 208 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 208 E C 2.097 178.665 176.600 -0.052 0.000 1.007 208 E CA 1.794 58.171 56.400 -0.038 0.000 0.809 208 E CB -1.192 28.491 29.700 -0.027 0.000 0.749 208 E HN 0.755 nan 8.360 nan 0.000 0.450 209 A N -0.053 122.732 122.820 -0.058 0.000 2.076 209 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 209 A C 2.266 179.787 177.584 -0.104 0.000 1.160 209 A CA 2.080 54.077 52.037 -0.066 0.000 0.653 209 A CB -0.380 18.584 19.000 -0.060 0.000 0.801 209 A HN 0.615 nan 8.150 nan 0.000 0.455 210 Q N -0.912 118.802 119.800 -0.143 0.000 2.084 210 Q HA 0.100 4.440 4.340 -0.000 0.000 0.194 210 Q C 2.157 178.015 176.000 -0.236 0.000 0.969 210 Q CA 0.954 56.597 55.803 -0.267 0.000 0.829 210 Q CB -0.284 28.261 28.738 -0.322 0.000 0.904 210 Q HN 0.536 nan 8.270 nan 0.000 0.464 211 A N 0.507 123.254 122.820 -0.120 0.000 2.131 211 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 211 A C 1.889 179.472 177.584 -0.002 0.000 1.158 211 A CA 1.932 53.957 52.037 -0.020 0.000 0.665 211 A CB -0.967 18.033 19.000 -0.000 0.000 0.795 211 A HN 0.663 nan 8.150 nan 0.000 0.460 212 E N 0.325 120.503 120.200 -0.035 0.000 2.158 212 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 212 E C 1.947 178.539 176.600 -0.013 0.000 0.982 212 E CA 1.429 57.816 56.400 -0.021 0.000 0.823 212 E CB -0.440 29.241 29.700 -0.031 0.000 0.766 212 E HN 0.802 nan 8.360 nan 0.000 0.468 213 K N -1.097 119.283 120.400 -0.032 0.000 2.099 213 K HA 0.161 4.481 4.320 -0.000 0.000 0.203 213 K C 1.888 178.559 176.600 0.119 0.000 1.047 213 K CA 0.763 57.051 56.287 0.000 0.000 0.963 213 K CB -0.036 32.429 32.500 -0.059 0.000 0.759 213 K HN 0.504 nan 8.250 nan 0.000 0.451 214 Y N 0.453 120.719 120.300 -0.058 0.000 2.680 214 Y HA -0.103 4.447 4.550 -0.000 0.000 0.303 214 Y C 2.322 178.178 175.900 -0.073 0.000 1.166 214 Y CA -0.356 57.702 58.100 -0.071 0.000 1.344 214 Y CB 0.359 38.793 38.460 -0.042 0.000 1.002 214 Y HN 0.140 nan 8.280 nan 0.000 0.537 215 S N -0.307 115.445 115.700 0.087 0.000 2.591 215 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 215 S C 1.684 176.279 174.600 -0.008 0.000 1.074 215 S CA 0.025 58.242 58.200 0.028 0.000 0.925 215 S CB 0.015 63.230 63.200 0.025 0.000 0.818 215 S HN 0.487 nan 8.310 nan 0.000 0.535 216 Q N 0.210 120.005 119.800 -0.008 0.000 2.488 216 Q HA -0.024 4.316 4.340 -0.000 0.000 0.211 216 Q C 1.619 177.580 176.000 -0.064 0.000 0.967 216 Q CA 0.930 56.718 55.803 -0.025 0.000 0.926 216 Q CB 0.063 28.792 28.738 -0.016 0.000 0.992 216 Q HN 0.297 nan 8.270 nan 0.000 0.506 217 K N 0.753 121.095 120.400 -0.096 0.000 2.099 217 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 217 K C 1.318 177.688 176.600 -0.384 0.000 1.047 217 K CA 1.350 57.486 56.287 -0.251 0.000 0.963 217 K CB 0.180 32.535 32.500 -0.241 0.000 0.759 217 K HN 0.177 nan 8.250 nan 0.000 0.451 218 E N 0.440 120.499 120.200 -0.235 0.000 2.472 218 E HA -0.123 4.227 4.350 -0.000 0.000 0.200 218 E C 0.531 177.110 176.600 -0.036 0.000 1.046 218 E CA 0.662 56.987 56.400 -0.125 0.000 0.871 218 E CB 0.084 29.763 29.700 -0.036 0.000 0.806 218 E HN 0.353 nan 8.360 nan 0.000 0.533 219 D N 0.107 120.475 120.400 -0.053 0.000 2.354 219 D HA -0.046 4.594 4.640 -0.000 0.000 0.209 219 D C 1.667 177.968 176.300 0.001 0.000 1.015 219 D CA 0.406 54.399 54.000 -0.012 0.000 0.867 219 D CB 0.354 41.147 40.800 -0.013 0.000 0.933 219 D HN -0.040 nan 8.370 nan 0.000 0.520 220 K N 0.102 120.486 120.400 -0.027 0.000 2.244 220 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 220 K C 1.761 178.457 176.600 0.159 0.000 1.052 220 K CA 0.290 56.591 56.287 0.023 0.000 0.980 220 K CB -0.027 32.452 32.500 -0.035 0.000 0.838 220 K HN 0.278 nan 8.250 nan 0.000 0.481 221 Y N 0.782 121.077 120.300 -0.007 0.000 2.373 221 Y HA -0.069 4.481 4.550 -0.000 0.000 0.293 221 Y C 2.101 177.995 175.900 -0.010 0.000 1.129 221 Y CA 0.160 58.253 58.100 -0.013 0.000 1.226 221 Y CB 0.456 38.903 38.460 -0.022 0.000 1.000 221 Y HN 0.084 nan 8.280 nan 0.000 0.549 222 E N 0.718 121.010 120.200 0.154 0.000 2.112 222 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 222 E C 1.841 178.475 176.600 0.057 0.000 0.979 222 E CA 1.234 57.684 56.400 0.082 0.000 0.814 222 E CB -0.068 29.665 29.700 0.055 0.000 0.762 222 E HN 0.743 nan 8.360 nan 0.000 0.460 223 E N 0.683 120.918 120.200 0.058 0.000 2.028 223 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 223 E C 2.203 178.827 176.600 0.040 0.000 0.984 223 E CA 1.301 57.725 56.400 0.041 0.000 0.800 223 E CB -0.508 29.213 29.700 0.035 0.000 0.758 223 E HN 0.149 nan 8.360 nan 0.000 0.448 224 E N 2.275 122.508 120.200 0.056 0.000 2.086 224 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 224 E C 2.000 178.611 176.600 0.020 0.000 1.012 224 E CA 1.939 58.364 56.400 0.041 0.000 0.812 224 E CB -1.235 28.499 29.700 0.057 0.000 0.743 224 E HN 0.460 nan 8.360 nan 0.000 0.453 225 I N -0.132 120.449 120.570 0.019 0.000 2.530 225 I HA -0.226 3.944 4.170 -0.000 0.000 0.257 225 I C 2.711 178.831 176.117 0.005 0.000 1.179 225 I CA 1.570 62.872 61.300 0.003 0.000 1.440 225 I CB -0.053 37.950 38.000 0.003 0.000 1.087 225 I HN 0.205 nan 8.210 nan 0.000 0.440 226 K N 0.830 121.238 120.400 0.013 0.000 2.078 226 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 226 K C 2.041 178.646 176.600 0.007 0.000 1.043 226 K CA 0.904 57.197 56.287 0.010 0.000 0.960 226 K CB -0.356 32.151 32.500 0.013 0.000 0.761 226 K HN 0.142 nan 8.250 nan 0.000 0.448 227 V N 1.842 121.762 119.914 0.010 0.000 2.828 227 V HA -0.164 3.956 4.120 -0.000 0.000 0.260 227 V C 2.011 178.108 176.094 0.004 0.000 1.101 227 V CA 1.186 63.491 62.300 0.008 0.000 1.123 227 V CB -0.148 31.681 31.823 0.011 0.000 0.704 227 V HN 0.236 nan 8.190 nan 0.000 0.493 228 L N -1.323 119.902 121.223 0.002 0.000 2.189 228 L HA 0.027 4.367 4.340 -0.000 0.000 0.199 228 L C 2.553 179.422 176.870 -0.002 0.000 1.074 228 L CA 1.213 56.052 54.840 -0.002 0.000 0.783 228 L CB -0.538 41.517 42.059 -0.007 0.000 0.955 228 L HN 0.177 nan 8.230 nan 0.000 0.460 229 S N -0.028 115.671 115.700 -0.002 0.000 2.440 229 S HA -0.198 4.272 4.470 -0.000 0.000 0.240 229 S C 1.195 175.795 174.600 -0.001 0.000 1.014 229 S CA 1.449 59.648 58.200 -0.003 0.000 0.980 229 S CB -0.262 62.937 63.200 -0.002 0.000 0.775 229 S HN 0.402 nan 8.310 nan 0.000 0.499 230 D N 0.860 121.259 120.400 -0.000 0.000 2.146 230 D HA 0.060 4.700 4.640 -0.000 0.000 0.209 230 D C 1.990 178.290 176.300 -0.000 0.000 0.973 230 D CA 0.808 54.808 54.000 -0.000 0.000 0.860 230 D CB -0.058 40.742 40.800 0.000 0.000 1.015 230 D HN 0.180 nan 8.370 nan 0.000 0.465 231 K N 0.178 120.578 120.400 0.000 0.000 2.160 231 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 231 K C 1.864 178.465 176.600 0.002 0.000 1.047 231 K CA 0.506 56.794 56.287 0.001 0.000 0.930 231 K CB -0.152 32.349 32.500 0.002 0.000 0.720 231 K HN 0.083 nan 8.250 nan 0.000 0.450 232 L N 1.779 123.003 121.223 0.001 0.000 1.973 232 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 232 L C 1.878 178.749 176.870 0.003 0.000 1.073 232 L CA 1.927 56.768 54.840 0.001 0.000 0.746 232 L CB -0.523 41.535 42.059 -0.001 0.000 0.891 232 L HN -0.147 nan 8.230 nan 0.000 0.433 233 K N 0.206 120.606 120.400 0.001 0.000 2.059 233 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 233 K C 2.149 178.751 176.600 0.003 0.000 1.050 233 K CA 1.644 57.932 56.287 0.002 0.000 0.927 233 K CB -0.672 31.828 32.500 -0.001 0.000 0.714 233 K HN 0.501 nan 8.250 nan 0.000 0.447 234 E N 0.729 120.930 120.200 0.001 0.000 2.058 234 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 234 E C 1.820 178.426 176.600 0.009 0.000 0.997 234 E CA 1.786 58.187 56.400 0.001 0.000 0.801 234 E CB -0.234 29.466 29.700 -0.001 0.000 0.746 234 E HN 0.196 nan 8.360 nan 0.000 0.450 235 A N 1.396 124.223 122.820 0.011 0.000 1.883 235 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 235 A C 2.115 179.714 177.584 0.024 0.000 1.186 235 A CA 1.802 53.849 52.037 0.017 0.000 0.624 235 A CB -0.669 18.338 19.000 0.012 0.000 0.822 235 A HN 0.411 nan 8.150 nan 0.000 0.444 236 E N -1.065 119.146 120.200 0.019 0.000 2.265 236 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 236 E C 1.908 178.529 176.600 0.035 0.000 0.996 236 E CA 1.345 57.759 56.400 0.023 0.000 0.832 236 E CB -0.216 29.494 29.700 0.016 0.000 0.756 236 E HN 0.603 nan 8.360 nan 0.000 0.491 237 T N 0.321 114.894 114.554 0.032 0.000 2.812 237 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 237 T C 1.779 176.527 174.700 0.081 0.000 1.042 237 T CA 0.519 62.643 62.100 0.039 0.000 1.140 237 T CB 0.015 68.887 68.868 0.007 0.000 0.870 237 T HN 0.093 nan 8.240 nan 0.000 0.445 238 R N 0.863 121.408 120.500 0.074 0.000 2.097 238 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 238 R C 2.753 179.143 176.300 0.149 0.000 1.135 238 R CA 1.618 57.792 56.100 0.123 0.000 0.934 238 R CB -0.705 29.642 30.300 0.080 0.000 0.846 238 R HN 0.371 nan 8.270 nan 0.000 0.431 239 A N 1.142 124.014 122.820 0.085 0.000 1.865 239 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 239 A C 2.005 179.629 177.584 0.067 0.000 1.191 239 A CA 1.836 53.909 52.037 0.059 0.000 0.623 239 A CB -0.586 18.435 19.000 0.035 0.000 0.826 239 A HN 0.284 nan 8.150 nan 0.000 0.444 240 E N -1.030 119.218 120.200 0.080 0.000 2.114 240 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 240 E C 1.636 178.314 176.600 0.130 0.000 1.008 240 E CA 1.633 58.083 56.400 0.083 0.000 0.810 240 E CB -0.420 29.328 29.700 0.080 0.000 0.739 240 E HN 0.702 nan 8.360 nan 0.000 0.456 241 F N 0.147 120.096 119.950 -0.002 0.000 2.031 241 F HA -0.212 4.315 4.527 -0.000 0.000 0.295 241 F C 2.184 177.982 175.800 -0.002 0.000 1.133 241 F CA 1.373 59.372 58.000 -0.002 0.000 1.188 241 F CB -0.324 38.675 39.000 -0.002 0.000 0.974 241 F HN 0.083 nan 8.300 nan 0.000 0.473 242 A N 0.234 122.962 122.820 -0.154 0.000 1.917 242 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 242 A C 1.996 179.466 177.584 -0.191 0.000 1.182 242 A CA 2.160 54.042 52.037 -0.258 0.000 0.633 242 A CB -1.030 17.920 19.000 -0.084 0.000 0.819 242 A HN 0.631 nan 8.150 nan 0.000 0.448 243 E N -1.012 119.132 120.200 -0.094 0.000 2.077 243 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 243 E C 2.327 178.877 176.600 -0.083 0.000 0.989 243 E CA 1.014 57.374 56.400 -0.067 0.000 0.800 243 E CB -0.198 29.486 29.700 -0.027 0.000 0.746 243 E HN 0.586 nan 8.360 nan 0.000 0.452 244 R N 0.704 121.151 120.500 -0.089 0.000 2.091 244 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 244 R C 2.316 178.539 176.300 -0.128 0.000 1.136 244 R CA 1.671 57.725 56.100 -0.076 0.000 0.959 244 R CB -0.081 30.202 30.300 -0.029 0.000 0.856 244 R HN 0.037 nan 8.270 nan 0.000 0.437 245 S N 0.074 115.629 115.700 -0.242 0.000 2.356 245 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 245 S C 1.995 176.509 174.600 -0.143 0.000 1.032 245 S CA 1.336 59.394 58.200 -0.237 0.000 1.005 245 S CB -0.248 62.727 63.200 -0.375 0.000 0.867 245 S HN 0.156 nan 8.310 nan 0.000 0.449 246 V N 1.733 121.570 119.914 -0.129 0.000 2.278 246 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 246 V C 2.577 178.633 176.094 -0.062 0.000 1.062 246 V CA 2.313 64.563 62.300 -0.084 0.000 1.038 246 V CB -1.353 30.429 31.823 -0.069 0.000 0.646 246 V HN 0.517 nan 8.190 nan 0.000 0.447 247 T N -0.705 113.815 114.554 -0.057 0.000 2.652 247 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 247 T C 1.955 176.632 174.700 -0.039 0.000 1.039 247 T CA 1.751 63.827 62.100 -0.040 0.000 1.153 247 T CB -0.234 68.614 68.868 -0.032 0.000 0.863 247 T HN 0.468 nan 8.240 nan 0.000 0.428 248 K N 0.556 120.929 120.400 -0.046 0.000 2.009 248 K HA -0.053 4.267 4.320 -0.000 0.000 0.210 248 K C 2.295 178.873 176.600 -0.037 0.000 1.049 248 K CA 1.237 57.501 56.287 -0.038 0.000 0.929 248 K CB -0.457 32.016 32.500 -0.044 0.000 0.714 248 K HN 0.311 nan 8.250 nan 0.000 0.440 249 L N 0.961 122.156 121.223 -0.047 0.000 2.046 249 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 249 L C 2.301 179.152 176.870 -0.032 0.000 1.077 249 L CA 1.379 56.195 54.840 -0.040 0.000 0.747 249 L CB -0.492 41.538 42.059 -0.049 0.000 0.896 249 L HN 0.250 nan 8.230 nan 0.000 0.432 250 E N 0.187 120.367 120.200 -0.033 0.000 2.118 250 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 250 E C 2.096 178.682 176.600 -0.022 0.000 0.992 250 E CA 1.314 57.698 56.400 -0.027 0.000 0.804 250 E CB -0.000 29.683 29.700 -0.028 0.000 0.741 250 E HN 0.230 nan 8.360 nan 0.000 0.458 251 K N 0.908 121.295 120.400 -0.021 0.000 2.025 251 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 251 K C 2.132 178.724 176.600 -0.013 0.000 1.049 251 K CA 1.640 57.918 56.287 -0.016 0.000 0.933 251 K CB -0.366 32.126 32.500 -0.014 0.000 0.714 251 K HN -0.118 nan 8.250 nan 0.000 0.438 252 S N 0.664 116.355 115.700 -0.015 0.000 2.365 252 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 252 S C 1.882 176.475 174.600 -0.011 0.000 1.039 252 S CA 1.599 59.792 58.200 -0.012 0.000 1.033 252 S CB -0.421 62.771 63.200 -0.014 0.000 0.887 252 S HN 0.311 nan 8.310 nan 0.000 0.447 253 I N 1.597 122.159 120.570 -0.014 0.000 2.118 253 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 253 I C 2.098 178.208 176.117 -0.011 0.000 1.070 253 I CA 1.502 62.794 61.300 -0.014 0.000 1.327 253 I CB -0.510 37.480 38.000 -0.018 0.000 1.034 253 I HN 0.228 nan 8.210 nan 0.000 0.405 254 D N 0.715 121.107 120.400 -0.013 0.000 2.123 254 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 254 D C 1.783 178.081 176.300 -0.004 0.000 0.992 254 D CA 1.256 55.248 54.000 -0.013 0.000 0.833 254 D CB -0.405 40.386 40.800 -0.015 0.000 0.954 254 D HN 0.301 nan 8.370 nan 0.000 0.455 255 D N -0.024 120.375 120.400 -0.001 0.000 2.144 255 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 255 D C 2.305 178.611 176.300 0.010 0.000 0.984 255 D CA 0.293 54.296 54.000 0.005 0.000 0.834 255 D CB -0.200 40.602 40.800 0.003 0.000 0.955 255 D HN 0.227 nan 8.370 nan 0.000 0.465 256 L N 0.719 121.945 121.223 0.006 0.000 2.056 256 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 256 L C 2.265 179.146 176.870 0.018 0.000 1.078 256 L CA 1.028 55.874 54.840 0.009 0.000 0.749 256 L CB -0.212 41.849 42.059 0.002 0.000 0.901 256 L HN 0.006 nan 8.230 nan 0.000 0.433 257 E N -0.162 120.046 120.200 0.013 0.000 2.153 257 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 257 E C 1.579 178.211 176.600 0.055 0.000 0.988 257 E CA 1.086 57.498 56.400 0.020 0.000 0.811 257 E CB -0.030 29.664 29.700 -0.010 0.000 0.746 257 E HN 0.479 nan 8.360 nan 0.000 0.466 258 D N 0.954 121.384 120.400 0.049 0.000 2.084 258 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 258 D C 1.798 178.159 176.300 0.102 0.000 0.985 258 D CA 0.896 54.948 54.000 0.086 0.000 0.826 258 D CB -0.174 40.659 40.800 0.056 0.000 0.978 258 D HN 0.203 nan 8.370 nan 0.000 0.456 259 E N 0.065 120.300 120.200 0.059 0.000 2.049 259 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 259 E C 2.112 178.742 176.600 0.049 0.000 1.007 259 E CA 0.547 56.973 56.400 0.043 0.000 0.809 259 E CB -0.165 29.549 29.700 0.024 0.000 0.749 259 E HN 0.077 nan 8.360 nan 0.000 0.450 260 L N 0.474 121.732 121.223 0.058 0.000 1.971 260 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 260 L C 2.209 179.139 176.870 0.100 0.000 1.072 260 L CA 1.893 56.768 54.840 0.059 0.000 0.758 260 L CB -0.953 41.140 42.059 0.056 0.000 0.889 260 L HN 0.207 nan 8.230 nan 0.000 0.433 261 Y N -0.262 120.035 120.300 -0.005 0.000 2.081 261 Y HA -0.371 4.178 4.550 -0.000 0.000 0.280 261 Y C 2.408 178.312 175.900 0.008 0.000 1.163 261 Y CA 2.137 60.238 58.100 0.001 0.000 1.135 261 Y CB -0.269 38.192 38.460 0.001 0.000 0.970 261 Y HN 0.343 nan 8.280 nan 0.000 0.498 262 A N -0.246 122.565 122.820 -0.015 0.000 1.908 262 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 262 A C 2.037 179.567 177.584 -0.090 0.000 1.181 262 A CA 1.959 53.936 52.037 -0.101 0.000 0.627 262 A CB -0.951 18.041 19.000 -0.014 0.000 0.818 262 A HN 0.602 nan 8.150 nan 0.000 0.445 263 Q N -0.058 119.720 119.800 -0.037 0.000 2.030 263 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 263 Q C 2.075 178.059 176.000 -0.026 0.000 0.986 263 Q CA 2.026 57.814 55.803 -0.024 0.000 0.843 263 Q CB -0.140 28.585 28.738 -0.021 0.000 0.904 263 Q HN 0.539 nan 8.270 nan 0.000 0.420 264 K N -0.195 120.179 120.400 -0.043 0.000 2.032 264 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 264 K C 2.004 178.595 176.600 -0.016 0.000 1.048 264 K CA 1.018 57.290 56.287 -0.024 0.000 0.927 264 K CB -0.584 31.910 32.500 -0.009 0.000 0.712 264 K HN 0.211 nan 8.250 nan 0.000 0.441 265 L N 1.884 123.014 121.223 -0.155 0.000 2.012 265 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 265 L C 2.463 179.295 176.870 -0.062 0.000 1.073 265 L CA 1.736 56.470 54.840 -0.177 0.000 0.748 265 L CB -0.785 41.070 42.059 -0.339 0.000 0.891 265 L HN 0.188 nan 8.230 nan 0.000 0.431 266 K N -1.887 118.492 120.400 -0.036 0.000 2.113 266 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 266 K C 2.304 178.942 176.600 0.063 0.000 1.047 266 K CA 1.746 58.037 56.287 0.006 0.000 0.928 266 K CB -0.310 32.200 32.500 0.016 0.000 0.716 266 K HN 0.338 nan 8.250 nan 0.000 0.446 267 Y N 0.906 121.174 120.300 -0.052 0.000 2.220 267 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 267 Y C 2.264 178.144 175.900 -0.033 0.000 1.129 267 Y CA 1.557 59.636 58.100 -0.035 0.000 1.161 267 Y CB 0.169 38.612 38.460 -0.028 0.000 0.997 267 Y HN -0.043 nan 8.280 nan 0.000 0.522 268 K N 0.066 120.509 120.400 0.071 0.000 2.097 268 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 268 K C 2.159 178.718 176.600 -0.067 0.000 1.049 268 K CA 1.018 57.298 56.287 -0.012 0.000 0.933 268 K CB -0.265 32.240 32.500 0.009 0.000 0.717 268 K HN 0.394 nan 8.250 nan 0.000 0.442 269 A N 1.559 124.344 122.820 -0.059 0.000 1.877 269 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 269 A C 1.999 179.530 177.584 -0.087 0.000 1.186 269 A CA 1.209 53.207 52.037 -0.065 0.000 0.620 269 A CB -0.480 18.489 19.000 -0.052 0.000 0.822 269 A HN 0.224 nan 8.150 nan 0.000 0.443 270 I N -0.048 120.454 120.570 -0.114 0.000 2.091 270 I HA -0.240 3.930 4.170 -0.000 0.000 0.239 270 I C 2.826 178.845 176.117 -0.163 0.000 1.061 270 I CA 2.029 63.245 61.300 -0.140 0.000 1.317 270 I CB -1.409 36.475 38.000 -0.194 0.000 1.031 270 I HN 0.455 nan 8.210 nan 0.000 0.401 271 S N 0.501 116.053 115.700 -0.246 0.000 2.369 271 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 271 S C 1.924 176.466 174.600 -0.098 0.000 1.043 271 S CA 2.202 60.280 58.200 -0.204 0.000 1.074 271 S CB -0.242 62.826 63.200 -0.221 0.000 0.962 271 S HN 0.492 nan 8.310 nan 0.000 0.433 272 E N 0.237 120.393 120.200 -0.074 0.000 2.051 272 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 272 E C 2.409 179.002 176.600 -0.012 0.000 0.991 272 E CA 1.151 57.531 56.400 -0.033 0.000 0.799 272 E CB -0.202 29.474 29.700 -0.040 0.000 0.748 272 E HN 0.458 nan 8.360 nan 0.000 0.449 273 E N 1.107 121.281 120.200 -0.042 0.000 2.012 273 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 273 E C 2.216 178.836 176.600 0.032 0.000 1.007 273 E CA 0.826 57.209 56.400 -0.029 0.000 0.816 273 E CB -0.448 29.224 29.700 -0.048 0.000 0.762 273 E HN 0.214 nan 8.360 nan 0.000 0.451 274 L N 1.010 122.229 121.223 -0.007 0.000 2.013 274 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 274 L C 2.355 179.233 176.870 0.013 0.000 1.073 274 L CA 2.352 57.191 54.840 -0.003 0.000 0.753 274 L CB -0.380 41.654 42.059 -0.041 0.000 0.890 274 L HN 0.167 nan 8.230 nan 0.000 0.432 275 D N -1.008 119.396 120.400 0.007 0.000 2.087 275 D HA -0.365 4.275 4.640 -0.000 0.000 0.192 275 D C 2.267 178.589 176.300 0.036 0.000 0.993 275 D CA 1.897 55.904 54.000 0.011 0.000 0.828 275 D CB -0.354 40.449 40.800 0.006 0.000 0.968 275 D HN 0.505 nan 8.370 nan 0.000 0.448 276 H N 0.157 119.209 119.070 -0.030 0.000 2.492 276 H HA -0.087 4.469 4.556 -0.000 0.000 0.296 276 H C 1.660 176.976 175.328 -0.021 0.000 1.095 276 H CA 1.726 57.760 56.048 -0.023 0.000 1.281 276 H CB -0.295 29.453 29.762 -0.023 0.000 1.374 276 H HN 0.284 nan 8.280 nan 0.000 0.545 277 A N 0.659 123.521 122.820 0.070 0.000 1.929 277 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 277 A C 2.544 180.083 177.584 -0.075 0.000 1.176 277 A CA 1.023 53.066 52.037 0.010 0.000 0.628 277 A CB -0.457 18.579 19.000 0.060 0.000 0.816 277 A HN 0.333 nan 8.150 nan 0.000 0.444 278 L N 0.987 122.175 121.223 -0.058 0.000 2.023 278 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 278 L C 2.063 178.884 176.870 -0.081 0.000 1.073 278 L CA 2.089 56.895 54.840 -0.056 0.000 0.745 278 L CB -1.064 40.974 42.059 -0.036 0.000 0.900 278 L HN 0.751 nan 8.230 nan 0.000 0.435 279 N N -1.348 117.294 118.700 -0.097 0.000 2.626 279 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 279 N C 1.043 176.465 175.510 -0.145 0.000 1.213 279 N CA 0.774 53.764 53.050 -0.100 0.000 0.914 279 N CB -0.141 38.298 38.487 -0.080 0.000 0.994 279 N HN 0.419 nan 8.380 nan 0.000 0.447 280 D N 0.529 120.814 120.400 -0.190 0.000 2.431 280 D HA 0.070 4.710 4.640 -0.000 0.000 0.235 280 D C 2.141 178.375 176.300 -0.110 0.000 0.980 280 D CA 0.365 54.242 54.000 -0.206 0.000 0.912 280 D CB 0.197 40.808 40.800 -0.315 0.000 1.056 280 D HN 0.131 nan 8.370 nan 0.000 0.494 281 M N 0.160 119.709 119.600 -0.085 0.000 2.065 281 M HA -0.056 4.424 4.480 -0.000 0.000 0.259 281 M C 0.770 177.043 176.300 -0.045 0.000 1.071 281 M CA 1.242 56.511 55.300 -0.052 0.000 1.109 281 M CB -0.606 31.969 32.600 -0.040 0.000 1.313 281 M HN 0.017 nan 8.290 nan 0.000 0.408 282 T N 0.000 114.526 114.554 -0.046 0.000 3.816 282 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 282 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 282 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658