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 2rg8_1_B DATA FIRST_RESID 157 DATA SEQUENCE LPLDERAFEK TLTPIIQEYF EHGDTNEVAE XLRDLNLGEX KSGVPVLAVS DATA SEQUENCE LALEGKASHR EXTSKLLSDL CGTVXSTTDV EKSFDKLLKD LPELALDTPR DATA SEQUENCE APQLVGQFIA RAVGDGILCN TYIDSYKGTV DCVQARAALD KATVLLSXS 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 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L C 0.000 176.855 176.870 -0.024 0.000 1.165 157 L CA 0.000 54.833 54.840 -0.013 0.000 0.813 157 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 158 P HA 0.270 nan 4.420 nan 0.000 0.275 158 P C 1.012 178.300 177.300 -0.021 0.000 1.290 158 P CA 0.013 63.097 63.100 -0.027 0.000 0.746 158 P CB 0.826 32.505 31.700 -0.036 0.000 1.708 159 L N 0.134 121.343 121.223 -0.024 0.000 2.371 159 L HA -0.108 4.237 4.340 0.008 0.000 0.176 159 L C 1.302 178.170 176.870 -0.004 0.000 1.180 159 L CA 1.233 56.065 54.840 -0.014 0.000 2.605 159 L CB -1.199 40.851 42.059 -0.015 0.000 2.523 159 L HN 0.195 nan 8.230 nan 0.000 0.897 160 D N -0.930 119.473 120.400 0.005 0.000 2.629 160 D HA -0.121 4.524 4.640 0.008 0.000 0.259 160 D C 1.115 177.448 176.300 0.055 0.000 1.305 160 D CA 0.221 54.239 54.000 0.031 0.000 0.937 160 D CB -0.423 40.403 40.800 0.042 0.000 1.055 160 D HN 0.437 nan 8.370 nan 0.000 0.471 161 E N 0.710 120.924 120.200 0.023 0.000 2.106 161 E HA -0.215 4.140 4.350 0.008 0.000 0.192 161 E C 1.718 178.384 176.600 0.110 0.000 0.984 161 E CA 0.633 57.051 56.400 0.030 0.000 0.806 161 E CB 0.180 29.867 29.700 -0.021 0.000 0.750 161 E HN 0.300 nan 8.360 nan 0.000 0.458 162 R N -0.021 120.522 120.500 0.072 0.000 2.075 162 R HA -0.062 4.282 4.340 0.008 0.000 0.232 162 R C 2.427 178.771 176.300 0.075 0.000 1.126 162 R CA 1.077 57.217 56.100 0.066 0.000 0.963 162 R CB -0.263 30.059 30.300 0.037 0.000 0.858 162 R HN 0.151 nan 8.270 nan 0.000 0.435 163 A N 0.835 123.701 122.820 0.077 0.000 1.902 163 A HA -0.192 4.133 4.320 0.008 0.000 0.217 163 A C 1.957 179.585 177.584 0.074 0.000 1.181 163 A CA 1.072 53.145 52.037 0.059 0.000 0.623 163 A CB -0.627 18.405 19.000 0.054 0.000 0.818 163 A HN 0.373 nan 8.150 nan 0.000 0.443 164 F N 0.749 120.685 119.950 -0.022 0.000 2.069 164 F HA -0.198 4.333 4.527 0.006 0.000 0.298 164 F C 2.238 178.018 175.800 -0.033 0.000 1.113 164 F CA 2.325 60.308 58.000 -0.028 0.000 1.214 164 F CB -0.235 38.747 39.000 -0.030 0.000 0.978 164 F HN 0.412 nan 8.300 nan 0.000 0.474 165 E N 0.410 120.722 120.200 0.186 0.000 2.153 165 E HA -0.280 4.075 4.350 0.008 0.000 0.194 165 E C 2.303 178.873 176.600 -0.050 0.000 0.988 165 E CA 1.320 57.760 56.400 0.065 0.000 0.811 165 E CB -0.275 29.495 29.700 0.117 0.000 0.746 165 E HN 0.492 nan 8.360 nan 0.000 0.466 166 K N -0.308 120.073 120.400 -0.033 0.000 2.097 166 K HA -0.106 4.218 4.320 0.008 0.000 0.205 166 K C 1.855 178.400 176.600 -0.090 0.000 1.050 166 K CA 1.750 58.009 56.287 -0.047 0.000 0.938 166 K CB -0.013 32.473 32.500 -0.022 0.000 0.718 166 K HN 0.059 nan 8.250 nan 0.000 0.442 167 T N 1.763 116.236 114.554 -0.136 0.000 2.851 167 T HA -0.005 4.350 4.350 0.008 0.000 0.262 167 T C 1.657 176.221 174.700 -0.225 0.000 1.043 167 T CA 0.574 62.574 62.100 -0.166 0.000 1.140 167 T CB 0.080 68.843 68.868 -0.176 0.000 0.872 167 T HN 0.081 nan 8.240 nan 0.000 0.446 168 L N 1.165 122.176 121.223 -0.354 0.000 2.179 168 L HA 0.015 4.360 4.340 0.008 0.000 0.208 168 L C 2.724 179.451 176.870 -0.239 0.000 1.096 168 L CA 1.465 56.085 54.840 -0.367 0.000 0.779 168 L CB -1.832 39.853 42.059 -0.624 0.000 0.922 168 L HN 0.302 nan 8.230 nan 0.000 0.443 169 T N 0.984 115.428 114.554 -0.183 0.000 2.635 169 T HA -0.140 4.214 4.350 0.008 0.000 0.267 169 T C -0.314 174.307 174.700 -0.131 0.000 1.040 169 T CA 1.764 63.787 62.100 -0.128 0.000 1.156 169 T CB -0.989 67.833 68.868 -0.076 0.000 0.863 169 T HN 0.216 nan 8.240 nan 0.000 0.430 170 P HA -0.020 nan 4.420 nan 0.000 0.215 170 P C 1.457 178.695 177.300 -0.104 0.000 1.153 170 P CA 0.763 63.809 63.100 -0.090 0.000 0.853 170 P CB -0.171 31.488 31.700 -0.068 0.000 0.788 171 I N -1.082 119.417 120.570 -0.119 0.000 2.179 171 I HA -0.199 3.976 4.170 0.008 0.000 0.242 171 I C 2.323 178.349 176.117 -0.151 0.000 1.088 171 I CA 1.584 62.823 61.300 -0.102 0.000 1.357 171 I CB -1.416 36.511 38.000 -0.122 0.000 1.051 171 I HN -0.015 nan 8.210 nan 0.000 0.409 172 I N 0.200 120.624 120.570 -0.244 0.000 2.252 172 I HA -0.254 3.920 4.170 0.008 0.000 0.245 172 I C 2.660 178.381 176.117 -0.660 0.000 1.102 172 I CA 0.900 61.950 61.300 -0.416 0.000 1.385 172 I CB -0.404 37.352 38.000 -0.407 0.000 1.064 172 I HN 0.273 nan 8.210 nan 0.000 0.414 173 Q N 0.811 120.356 119.800 -0.425 0.000 2.084 173 Q HA -0.231 4.113 4.340 0.008 0.000 0.202 173 Q C 2.029 177.884 176.000 -0.241 0.000 0.978 173 Q CA 1.541 57.159 55.803 -0.307 0.000 0.844 173 Q CB -0.286 28.382 28.738 -0.117 0.000 0.898 173 Q HN 0.614 nan 8.270 nan 0.000 0.426 174 E N -0.080 120.007 120.200 -0.189 0.000 2.110 174 E HA -0.198 4.157 4.350 0.008 0.000 0.193 174 E C 1.828 178.143 176.600 -0.475 0.000 0.988 174 E CA 0.908 57.221 56.400 -0.144 0.000 0.804 174 E CB -0.244 29.476 29.700 0.033 0.000 0.745 174 E HN 0.328 nan 8.360 nan 0.000 0.458 175 Y N 0.772 120.683 120.300 -0.648 0.000 2.207 175 Y HA -0.245 4.311 4.550 0.009 0.000 0.287 175 Y C 1.710 177.355 175.900 -0.424 0.000 1.156 175 Y CA 1.298 58.910 58.100 -0.814 0.000 1.182 175 Y CB -0.291 37.914 38.460 -0.425 0.000 0.979 175 Y HN -0.053 nan 8.280 nan 0.000 0.521 176 F N 0.584 120.264 119.950 -0.449 0.000 2.408 176 F HA -0.093 4.438 4.527 0.007 0.000 0.300 176 F C 2.253 177.876 175.800 -0.296 0.000 1.090 176 F CA 1.458 59.217 58.000 -0.401 0.000 1.427 176 F CB -0.784 37.972 39.000 -0.408 0.000 1.070 176 F HN 0.185 nan 8.300 nan 0.000 0.549 177 E N -0.838 119.274 120.200 -0.146 0.000 2.110 177 E HA -0.072 4.282 4.350 0.008 0.000 0.193 177 E C 2.005 178.563 176.600 -0.070 0.000 0.950 177 E CA 0.977 57.336 56.400 -0.067 0.000 0.840 177 E CB -0.231 29.455 29.700 -0.024 0.000 0.809 177 E HN 0.518 nan 8.360 nan 0.000 0.465 178 H N -1.992 117.058 119.070 -0.034 0.000 2.525 178 H HA 0.321 4.881 4.556 0.007 0.000 0.275 178 H C 1.366 176.669 175.328 -0.041 0.000 0.984 178 H CA 0.862 56.899 56.048 -0.018 0.000 1.264 178 H CB -0.243 29.528 29.762 0.014 0.000 1.432 178 H HN 0.195 nan 8.280 nan 0.000 0.549 179 G N 0.528 109.240 108.800 -0.148 0.000 2.187 179 G HA2 -0.333 3.632 3.960 0.008 0.000 0.261 179 G HA3 -0.333 3.632 3.960 0.008 0.000 0.261 179 G C -0.252 174.834 174.900 0.309 0.000 1.000 179 G CA 0.515 45.527 45.100 -0.147 0.000 0.718 179 G HN 0.703 nan 8.290 nan 0.000 0.519 180 D N 0.591 121.384 120.400 0.655 0.000 2.428 180 D HA 0.438 5.082 4.640 0.008 0.000 0.221 180 D C 1.982 178.550 176.300 0.446 0.000 1.123 180 D CA 0.373 54.621 54.000 0.413 0.000 0.869 180 D CB 0.406 41.285 40.800 0.132 0.000 1.032 180 D HN 0.233 nan 8.370 nan 0.000 0.506 181 T N 1.174 115.928 114.554 0.333 0.000 2.849 181 T HA -0.174 4.181 4.350 0.008 0.000 0.270 181 T C 1.407 176.119 174.700 0.021 0.000 1.066 181 T CA 0.741 62.889 62.100 0.079 0.000 1.130 181 T CB -0.061 68.829 68.868 0.037 0.000 0.864 181 T HN 0.286 nan 8.240 nan 0.000 0.481 182 N N 1.341 120.072 118.700 0.052 0.000 2.223 182 N HA -0.090 4.654 4.740 0.008 0.000 0.185 182 N C 1.880 177.389 175.510 -0.003 0.000 1.016 182 N CA 1.152 54.210 53.050 0.013 0.000 0.863 182 N CB -0.173 38.321 38.487 0.012 0.000 0.983 182 N HN 0.567 nan 8.380 nan 0.000 0.429 183 E N 0.844 121.054 120.200 0.016 0.000 2.072 183 E HA -0.074 4.280 4.350 0.008 0.000 0.191 183 E C 2.202 178.801 176.600 -0.001 0.000 0.985 183 E CA 0.587 56.983 56.400 -0.006 0.000 0.801 183 E CB -0.147 29.530 29.700 -0.037 0.000 0.750 183 E HN 0.159 nan 8.360 nan 0.000 0.452 184 V N 1.639 121.547 119.914 -0.010 0.000 2.358 184 V HA -0.211 3.914 4.120 0.008 0.000 0.246 184 V C 2.502 178.546 176.094 -0.084 0.000 1.047 184 V CA 1.681 63.928 62.300 -0.089 0.000 1.035 184 V CB -0.906 30.781 31.823 -0.227 0.000 0.658 184 V HN 0.222 nan 8.190 nan 0.000 0.452 185 A N -0.487 122.290 122.820 -0.070 0.000 1.908 185 A HA -0.181 4.143 4.320 0.008 0.000 0.218 185 A C 1.408 178.968 177.584 -0.040 0.000 1.181 185 A CA 1.167 53.173 52.037 -0.052 0.000 0.627 185 A CB -0.415 18.563 19.000 -0.037 0.000 0.818 185 A HN 0.655 nan 8.150 nan 0.000 0.445 189 R N 1.496 121.981 120.500 -0.024 0.000 2.094 189 R HA -0.190 4.154 4.340 0.008 0.000 0.239 189 R C 1.125 177.417 176.300 -0.014 0.000 1.137 189 R CA 2.496 58.586 56.100 -0.016 0.000 0.943 189 R CB -0.103 30.187 30.300 -0.016 0.000 0.850 189 R HN 0.346 nan 8.270 nan 0.000 0.433 190 D N 0.321 120.710 120.400 -0.019 0.000 2.348 190 D HA -0.081 4.563 4.640 0.008 0.000 0.216 190 D C 1.623 177.913 176.300 -0.016 0.000 0.970 190 D CA 0.641 54.630 54.000 -0.017 0.000 0.889 190 D CB 0.143 40.930 40.800 -0.021 0.000 0.912 190 D HN 0.355 nan 8.370 nan 0.000 0.524 191 L N 0.029 121.242 121.223 -0.018 0.000 2.558 191 L HA 0.020 4.365 4.340 0.008 0.000 0.225 191 L C -0.252 176.623 176.870 0.007 0.000 1.128 191 L CA -0.032 54.801 54.840 -0.012 0.000 0.868 191 L CB -0.419 41.624 42.059 -0.026 0.000 1.006 191 L HN -0.090 nan 8.230 nan 0.000 0.454 192 N N 0.162 118.866 118.700 0.007 0.000 2.686 192 N HA -0.227 4.518 4.740 0.008 0.000 0.261 192 N C 0.769 176.295 175.510 0.027 0.000 1.001 192 N CA 0.215 53.273 53.050 0.013 0.000 0.764 192 N CB -1.202 37.291 38.487 0.009 0.000 0.898 192 N HN 0.283 nan 8.380 nan 0.000 0.544 193 L N -0.649 120.599 121.223 0.042 0.000 2.275 193 L HA -0.053 4.292 4.340 0.008 0.000 0.215 193 L C 2.148 179.044 176.870 0.043 0.000 1.119 193 L CA 1.007 55.890 54.840 0.073 0.000 0.790 193 L CB -0.861 41.273 42.059 0.126 0.000 0.919 193 L HN 0.735 nan 8.230 nan 0.000 0.443 194 G N 0.447 109.261 108.800 0.024 0.000 2.622 194 G HA2 -0.425 3.539 3.960 0.008 0.000 0.307 194 G HA3 -0.425 3.539 3.960 0.008 0.000 0.307 194 G C 0.198 175.099 174.900 0.001 0.000 1.226 194 G CA 0.620 45.726 45.100 0.010 0.000 0.997 194 G HN 0.360 nan 8.290 nan 0.000 0.551 198 S N 0.426 116.096 115.700 -0.051 0.000 2.474 198 S HA -0.050 4.425 4.470 0.008 0.000 0.235 198 S C 1.794 176.329 174.600 -0.108 0.000 0.997 198 S CA 1.047 59.204 58.200 -0.073 0.000 0.949 198 S CB -0.142 63.017 63.200 -0.068 0.000 0.766 198 S HN 0.363 nan 8.310 nan 0.000 0.517 199 G N 0.956 109.657 108.800 -0.165 0.000 2.650 199 G HA2 0.071 4.035 3.960 0.008 0.000 0.214 199 G HA3 0.071 4.035 3.960 0.008 0.000 0.214 199 G C 1.217 176.177 174.900 0.100 0.000 1.136 199 G CA 0.558 45.523 45.100 -0.226 0.000 0.789 199 G HN 0.465 nan 8.290 nan 0.000 0.536 200 V N 1.625 121.652 119.914 0.188 0.000 2.270 200 V HA -0.075 4.049 4.120 0.008 0.000 0.245 200 V C 0.303 176.387 176.094 -0.017 0.000 1.043 200 V CA 1.868 64.260 62.300 0.154 0.000 1.014 200 V CB -0.924 30.946 31.823 0.078 0.000 0.645 200 V HN 0.230 nan 8.190 nan 0.000 0.447 201 P HA -0.073 nan 4.420 nan 0.000 0.217 201 P C 1.918 179.061 177.300 -0.261 0.000 1.150 201 P CA 1.087 64.058 63.100 -0.215 0.000 0.832 201 P CB -0.057 31.460 31.700 -0.305 0.000 0.787 202 V N -0.279 119.511 119.914 -0.208 0.000 2.255 202 V HA -0.230 3.895 4.120 0.008 0.000 0.247 202 V C 2.360 178.388 176.094 -0.109 0.000 1.051 202 V CA 1.700 63.890 62.300 -0.183 0.000 1.018 202 V CB -1.286 30.461 31.823 -0.128 0.000 0.641 202 V HN 0.066 nan 8.190 nan 0.000 0.445 203 L N 0.773 121.981 121.223 -0.025 0.000 2.046 203 L HA -0.058 4.287 4.340 0.008 0.000 0.208 203 L C 2.453 179.312 176.870 -0.018 0.000 1.077 203 L CA 2.324 57.174 54.840 0.016 0.000 0.747 203 L CB -1.050 41.069 42.059 0.100 0.000 0.896 203 L HN 0.225 nan 8.230 nan 0.000 0.432 204 A N -1.142 121.647 122.820 -0.051 0.000 1.877 204 A HA -0.163 4.162 4.320 0.008 0.000 0.216 204 A C 2.274 179.871 177.584 0.020 0.000 1.186 204 A CA 2.124 54.152 52.037 -0.015 0.000 0.620 204 A CB -1.154 17.814 19.000 -0.053 0.000 0.822 204 A HN 0.299 nan 8.150 nan 0.000 0.443 205 V N -0.044 119.759 119.914 -0.185 0.000 2.295 205 V HA -0.231 3.893 4.120 0.008 0.000 0.246 205 V C 2.805 178.841 176.094 -0.097 0.000 1.049 205 V CA 2.333 64.418 62.300 -0.358 0.000 1.024 205 V CB -0.862 30.556 31.823 -0.675 0.000 0.648 205 V HN 0.572 nan 8.190 nan 0.000 0.447 206 S N 0.142 115.806 115.700 -0.061 0.000 2.370 206 S HA -0.156 4.319 4.470 0.008 0.000 0.226 206 S C 1.878 176.516 174.600 0.063 0.000 1.033 206 S CA 1.643 59.846 58.200 0.005 0.000 1.011 206 S CB -0.373 62.828 63.200 0.001 0.000 0.852 206 S HN 0.480 nan 8.310 nan 0.000 0.457 207 L N 0.858 122.143 121.223 0.103 0.000 2.109 207 L HA -0.029 4.315 4.340 0.008 0.000 0.207 207 L C 2.754 179.746 176.870 0.204 0.000 1.086 207 L CA 1.016 55.960 54.840 0.173 0.000 0.760 207 L CB -0.659 41.539 42.059 0.232 0.000 0.910 207 L HN 0.315 nan 8.230 nan 0.000 0.437 208 A N 0.195 123.156 122.820 0.234 0.000 1.969 208 A HA -0.122 4.202 4.320 0.008 0.000 0.218 208 A C 2.243 179.901 177.584 0.124 0.000 1.169 208 A CA 1.143 53.251 52.037 0.119 0.000 0.635 208 A CB -0.598 18.568 19.000 0.277 0.000 0.810 208 A HN 0.357 nan 8.150 nan 0.000 0.445 209 L N -0.743 120.571 121.223 0.151 0.000 2.191 209 L HA -0.167 4.178 4.340 0.008 0.000 0.212 209 L C 2.032 178.952 176.870 0.083 0.000 1.103 209 L CA 1.338 56.259 54.840 0.135 0.000 0.769 209 L CB -0.387 41.745 42.059 0.122 0.000 0.908 209 L HN 0.466 nan 8.230 nan 0.000 0.438 210 E N -0.488 119.755 120.200 0.072 0.000 2.479 210 E HA 0.083 4.437 4.350 0.008 0.000 0.193 210 E C 1.072 177.703 176.600 0.051 0.000 1.049 210 E CA 0.022 56.455 56.400 0.055 0.000 0.870 210 E CB 0.393 30.124 29.700 0.052 0.000 0.944 210 E HN 0.462 nan 8.360 nan 0.000 0.492 211 G N 0.816 109.648 108.800 0.054 0.000 2.782 211 G HA2 0.307 4.271 3.960 0.008 0.000 0.201 211 G HA3 0.307 4.271 3.960 0.008 0.000 0.201 211 G C -0.229 174.722 174.900 0.084 0.000 1.374 211 G CA -0.540 44.627 45.100 0.112 0.000 1.039 211 G HN -0.097 nan 8.290 nan 0.000 0.576 212 K N -0.788 119.647 120.400 0.059 0.000 2.132 212 K HA 0.527 4.851 4.320 0.008 0.000 0.241 212 K C 1.332 177.810 176.600 -0.203 0.000 1.000 212 K CA -0.185 56.002 56.287 -0.167 0.000 0.911 212 K CB 1.762 34.060 32.500 -0.336 0.000 1.093 212 K HN 0.324 nan 8.250 nan 0.000 0.460 213 A N 0.867 123.585 122.820 -0.170 0.000 1.940 213 A HA -0.213 4.111 4.320 0.008 0.000 0.219 213 A C 2.158 179.635 177.584 -0.177 0.000 1.176 213 A CA 2.402 54.352 52.037 -0.144 0.000 0.631 213 A CB -0.963 17.966 19.000 -0.118 0.000 0.814 213 A HN 0.799 nan 8.150 nan 0.000 0.446 214 S N -0.564 114.977 115.700 -0.265 0.000 2.382 214 S HA -0.248 4.227 4.470 0.008 0.000 0.228 214 S C 1.839 176.307 174.600 -0.221 0.000 1.027 214 S CA 1.419 59.467 58.200 -0.253 0.000 0.991 214 S CB -0.890 62.120 63.200 -0.317 0.000 0.823 214 S HN 0.694 nan 8.310 nan 0.000 0.469 215 H N 1.744 120.663 119.070 -0.250 0.000 2.423 215 H HA 0.152 4.713 4.556 0.007 0.000 0.297 215 H C 2.407 177.611 175.328 -0.206 0.000 1.075 215 H CA 1.448 57.211 56.048 -0.476 0.000 1.342 215 H CB -0.312 28.890 29.762 -0.934 0.000 1.395 215 H HN 0.488 nan 8.280 nan 0.000 0.530 216 R N 0.462 120.973 120.500 0.019 0.000 2.090 216 R HA -0.055 4.289 4.340 0.008 0.000 0.228 216 R C 1.241 177.588 176.300 0.079 0.000 1.110 216 R CA 0.417 56.598 56.100 0.135 0.000 0.973 216 R CB 0.086 30.354 30.300 -0.053 0.000 0.869 216 R HN 0.192 nan 8.270 nan 0.000 0.440 220 S N 1.747 117.721 115.700 0.457 0.000 2.382 220 S HA -0.068 4.407 4.470 0.008 0.000 0.228 220 S C 1.881 176.619 174.600 0.229 0.000 1.027 220 S CA 1.337 59.751 58.200 0.358 0.000 0.991 220 S CB -0.177 63.161 63.200 0.231 0.000 0.823 220 S HN 0.452 nan 8.310 nan 0.000 0.469 221 K N 0.600 121.129 120.400 0.216 0.000 2.097 221 K HA -0.032 4.292 4.320 0.008 0.000 0.205 221 K C 2.084 178.774 176.600 0.150 0.000 1.050 221 K CA 0.890 57.282 56.287 0.175 0.000 0.938 221 K CB -0.336 32.281 32.500 0.196 0.000 0.718 221 K HN 0.190 nan 8.250 nan 0.000 0.442 222 L N 1.214 122.533 121.223 0.161 0.000 2.017 222 L HA -0.170 4.175 4.340 0.008 0.000 0.208 222 L C 1.908 178.771 176.870 -0.010 0.000 1.073 222 L CA 1.521 56.352 54.840 -0.015 0.000 0.745 222 L CB -0.422 41.527 42.059 -0.183 0.000 0.894 222 L HN 0.020 nan 8.230 nan 0.000 0.432 223 L N -0.718 120.533 121.223 0.047 0.000 2.042 223 L HA -0.200 4.145 4.340 0.008 0.000 0.210 223 L C 2.849 179.752 176.870 0.054 0.000 1.076 223 L CA 2.059 56.925 54.840 0.043 0.000 0.749 223 L CB -1.380 40.736 42.059 0.095 0.000 0.893 223 L HN 0.450 nan 8.230 nan 0.000 0.432 224 S N -0.948 114.799 115.700 0.079 0.000 2.368 224 S HA -0.199 4.275 4.470 0.008 0.000 0.225 224 S C 1.727 176.353 174.600 0.043 0.000 1.030 224 S CA 1.590 59.830 58.200 0.067 0.000 0.999 224 S CB -0.221 63.025 63.200 0.076 0.000 0.844 224 S HN 0.460 nan 8.310 nan 0.000 0.459 225 D N 1.040 121.462 120.400 0.036 0.000 2.149 225 D HA 0.016 4.660 4.640 0.008 0.000 0.201 225 D C 1.946 178.247 176.300 0.002 0.000 0.972 225 D CA 0.807 54.820 54.000 0.021 0.000 0.835 225 D CB -0.333 40.480 40.800 0.021 0.000 0.966 225 D HN 0.396 nan 8.370 nan 0.000 0.476 226 L N 0.055 121.270 121.223 -0.014 0.000 2.109 226 L HA -0.032 4.312 4.340 0.008 0.000 0.207 226 L C 1.318 178.184 176.870 -0.007 0.000 1.086 226 L CA 0.160 54.985 54.840 -0.024 0.000 0.760 226 L CB -0.137 41.894 42.059 -0.047 0.000 0.910 226 L HN 0.063 nan 8.230 nan 0.000 0.437 227 C N 1.410 120.714 119.300 0.006 0.000 2.627 227 C HA 0.411 4.875 4.460 0.008 0.000 0.404 227 C C 1.619 176.617 174.990 0.014 0.000 1.340 227 C CA 0.458 59.484 59.018 0.014 0.000 1.758 227 C CB -0.937 26.820 27.740 0.029 0.000 2.501 227 C HN 0.820 nan 8.230 nan 0.000 0.588 228 G N 4.285 113.092 108.800 0.011 0.000 2.194 228 G HA2 -0.265 3.699 3.960 0.008 0.000 0.236 228 G HA3 -0.265 3.699 3.960 0.008 0.000 0.236 228 G C 0.623 175.527 174.900 0.007 0.000 0.987 228 G CA 1.086 46.192 45.100 0.011 0.000 0.635 228 G HN 1.218 nan 8.290 nan 0.000 0.520 229 T N -2.998 111.559 114.554 0.004 0.000 3.174 229 T HA 0.583 4.937 4.350 0.008 0.000 0.252 229 T C 1.104 175.802 174.700 -0.003 0.000 0.984 229 T CA 1.523 63.623 62.100 0.000 0.000 1.113 229 T CB 0.146 69.013 68.868 -0.001 0.000 1.088 229 T HN 1.617 nan 8.240 nan 0.000 0.442 233 T N -1.530 113.039 114.554 0.024 0.000 2.915 233 T HA -0.020 4.335 4.350 0.008 0.000 0.269 233 T C 1.649 176.371 174.700 0.037 0.000 1.071 233 T CA 2.017 64.136 62.100 0.031 0.000 1.132 233 T CB -1.181 67.704 68.868 0.029 0.000 0.878 233 T HN 0.684 nan 8.240 nan 0.000 0.479 234 T N 1.986 116.559 114.554 0.033 0.000 2.857 234 T HA -0.070 4.285 4.350 0.008 0.000 0.266 234 T C 1.678 176.399 174.700 0.035 0.000 1.048 234 T CA 1.277 63.399 62.100 0.038 0.000 1.139 234 T CB -0.435 68.450 68.868 0.028 0.000 0.874 234 T HN 0.459 nan 8.240 nan 0.000 0.455 235 D N 1.022 121.435 120.400 0.022 0.000 2.097 235 D HA -0.062 4.582 4.640 0.008 0.000 0.195 235 D C 2.307 178.613 176.300 0.009 0.000 0.989 235 D CA 0.811 54.816 54.000 0.008 0.000 0.827 235 D CB -0.433 40.367 40.800 -0.000 0.000 0.966 235 D HN 0.202 nan 8.370 nan 0.000 0.456 236 V N 1.356 121.285 119.914 0.024 0.000 2.332 236 V HA -0.236 3.889 4.120 0.008 0.000 0.248 236 V C 2.499 178.661 176.094 0.113 0.000 1.055 236 V CA 1.804 64.133 62.300 0.048 0.000 1.038 236 V CB -0.509 31.370 31.823 0.093 0.000 0.651 236 V HN 0.229 nan 8.190 nan 0.000 0.450 237 E N 0.232 120.490 120.200 0.096 0.000 2.077 237 E HA -0.263 4.092 4.350 0.008 0.000 0.193 237 E C 2.262 178.968 176.600 0.178 0.000 0.989 237 E CA 1.403 57.872 56.400 0.116 0.000 0.800 237 E CB -0.035 29.744 29.700 0.131 0.000 0.746 237 E HN 0.595 nan 8.360 nan 0.000 0.452 238 K N 0.042 120.507 120.400 0.107 0.000 2.097 238 K HA -0.069 4.256 4.320 0.008 0.000 0.205 238 K C 2.358 178.988 176.600 0.050 0.000 1.050 238 K CA 1.298 57.636 56.287 0.084 0.000 0.938 238 K CB -0.016 32.503 32.500 0.032 0.000 0.718 238 K HN -0.001 nan 8.250 nan 0.000 0.442 239 S N 0.908 116.596 115.700 -0.021 0.000 2.359 239 S HA -0.118 4.357 4.470 0.008 0.000 0.224 239 S C 1.722 176.223 174.600 -0.165 0.000 1.035 239 S CA 1.330 59.440 58.200 -0.150 0.000 1.018 239 S CB -0.322 62.705 63.200 -0.289 0.000 0.876 239 S HN 0.175 nan 8.310 nan 0.000 0.448 240 F N 2.079 122.020 119.950 -0.015 0.000 2.234 240 F HA -0.055 4.475 4.527 0.005 0.000 0.299 240 F C 2.171 178.072 175.800 0.167 0.000 1.087 240 F CA 0.774 58.786 58.000 0.020 0.000 1.340 240 F CB -0.502 38.419 39.000 -0.132 0.000 1.031 240 F HN 0.117 nan 8.300 nan 0.000 0.500 241 D N 0.192 120.828 120.400 0.392 0.000 2.117 241 D HA -0.143 4.502 4.640 0.008 0.000 0.197 241 D C 2.114 178.534 176.300 0.201 0.000 0.987 241 D CA 1.183 55.405 54.000 0.370 0.000 0.829 241 D CB -0.291 40.689 40.800 0.300 0.000 0.961 241 D HN 0.256 nan 8.370 nan 0.000 0.460 242 K N 0.193 120.657 120.400 0.107 0.000 2.057 242 K HA -0.019 4.305 4.320 0.008 0.000 0.206 242 K C 2.334 178.951 176.600 0.028 0.000 1.050 242 K CA 0.439 56.750 56.287 0.039 0.000 0.935 242 K CB -0.110 32.377 32.500 -0.021 0.000 0.715 242 K HN 0.108 nan 8.250 nan 0.000 0.439 243 L N 0.943 122.174 121.223 0.015 0.000 2.046 243 L HA -0.201 4.143 4.340 0.008 0.000 0.208 243 L C 2.274 179.179 176.870 0.058 0.000 1.077 243 L CA 1.102 55.945 54.840 0.006 0.000 0.747 243 L CB -0.333 41.703 42.059 -0.039 0.000 0.896 243 L HN 0.193 nan 8.230 nan 0.000 0.432 244 L N -0.572 120.713 121.223 0.102 0.000 2.083 244 L HA -0.221 4.123 4.340 0.008 0.000 0.209 244 L C 2.545 179.446 176.870 0.052 0.000 1.083 244 L CA 1.308 56.188 54.840 0.067 0.000 0.752 244 L CB -0.407 41.671 42.059 0.032 0.000 0.899 244 L HN 0.234 nan 8.230 nan 0.000 0.433 245 K N -0.477 119.962 120.400 0.066 0.000 2.217 245 K HA -0.102 4.222 4.320 0.008 0.000 0.202 245 K C 1.184 177.803 176.600 0.032 0.000 1.051 245 K CA 0.870 57.188 56.287 0.051 0.000 0.952 245 K CB -0.019 32.514 32.500 0.055 0.000 0.736 245 K HN 0.231 nan 8.250 nan 0.000 0.453 246 D N 1.077 121.492 120.400 0.026 0.000 2.355 246 D HA 0.007 4.652 4.640 0.008 0.000 0.218 246 D C 1.720 178.033 176.300 0.021 0.000 1.004 246 D CA 0.262 54.272 54.000 0.016 0.000 0.880 246 D CB 0.084 40.886 40.800 0.004 0.000 0.911 246 D HN 0.088 nan 8.370 nan 0.000 0.528 247 L N 0.910 122.149 121.223 0.028 0.000 2.051 247 L HA -0.185 4.159 4.340 0.008 0.000 0.214 247 L C -0.480 176.406 176.870 0.026 0.000 1.076 247 L CA 1.627 56.485 54.840 0.031 0.000 0.758 247 L CB -1.283 40.796 42.059 0.033 0.000 0.890 247 L HN 0.066 nan 8.230 nan 0.000 0.433 248 P HA -0.225 nan 4.420 nan 0.000 0.215 248 P C 1.362 178.673 177.300 0.019 0.000 1.153 248 P CA 1.438 64.549 63.100 0.019 0.000 0.853 248 P CB 0.054 31.764 31.700 0.017 0.000 0.788 249 E N -0.330 119.881 120.200 0.018 0.000 2.072 249 E HA -0.146 4.209 4.350 0.008 0.000 0.191 249 E C 1.886 178.498 176.600 0.020 0.000 0.985 249 E CA 0.865 57.276 56.400 0.017 0.000 0.801 249 E CB -0.547 29.161 29.700 0.014 0.000 0.750 249 E HN 0.127 nan 8.360 nan 0.000 0.452 250 L N 0.443 121.680 121.223 0.023 0.000 2.093 250 L HA -0.106 4.239 4.340 0.008 0.000 0.208 250 L C 2.665 179.554 176.870 0.031 0.000 1.085 250 L CA 0.968 55.825 54.840 0.028 0.000 0.755 250 L CB -0.438 41.641 42.059 0.033 0.000 0.904 250 L HN 0.206 nan 8.230 nan 0.000 0.435 251 A N -0.008 122.829 122.820 0.029 0.000 2.070 251 A HA -0.118 4.206 4.320 0.008 0.000 0.220 251 A C 2.248 179.845 177.584 0.023 0.000 1.159 251 A CA 1.121 53.175 52.037 0.028 0.000 0.656 251 A CB -0.570 18.445 19.000 0.025 0.000 0.800 251 A HN 0.378 nan 8.150 nan 0.000 0.453 252 L N -0.783 120.453 121.223 0.021 0.000 2.141 252 L HA -0.147 4.197 4.340 0.008 0.000 0.209 252 L C 1.613 178.494 176.870 0.019 0.000 1.094 252 L CA 1.350 56.201 54.840 0.018 0.000 0.763 252 L CB -0.410 41.659 42.059 0.016 0.000 0.908 252 L HN 0.346 nan 8.230 nan 0.000 0.437 253 D N -1.399 119.014 120.400 0.022 0.000 2.338 253 D HA 0.022 4.666 4.640 0.008 0.000 0.208 253 D C 0.454 176.769 176.300 0.026 0.000 0.997 253 D CA 0.763 54.777 54.000 0.023 0.000 0.880 253 D CB 0.622 41.437 40.800 0.025 0.000 0.980 253 D HN 0.150 nan 8.370 nan 0.000 0.509 254 T N 1.931 116.503 114.554 0.030 0.000 3.009 254 T HA 0.232 4.587 4.350 0.008 0.000 0.346 254 T C -2.069 172.650 174.700 0.031 0.000 1.092 254 T CA -1.304 60.816 62.100 0.033 0.000 1.080 254 T CB 2.634 71.529 68.868 0.045 0.000 1.037 254 T HN -0.227 nan 8.240 nan 0.000 0.487 255 P HA -0.094 nan 4.420 nan 0.000 0.217 255 P C 1.190 178.504 177.300 0.023 0.000 1.151 255 P CA 1.047 64.159 63.100 0.020 0.000 0.849 255 P CB 0.206 31.915 31.700 0.015 0.000 0.787 256 R N -1.041 119.474 120.500 0.025 0.000 2.335 256 R HA 0.266 4.611 4.340 0.008 0.000 0.223 256 R C 1.899 178.225 176.300 0.043 0.000 0.940 256 R CA 0.305 56.421 56.100 0.027 0.000 1.086 256 R CB -0.389 29.922 30.300 0.019 0.000 1.073 256 R HN 0.136 nan 8.270 nan 0.000 0.504 257 A N 2.590 125.441 122.820 0.052 0.000 1.903 257 A HA -0.138 4.186 4.320 0.008 0.000 0.219 257 A C -0.493 177.139 177.584 0.081 0.000 1.191 257 A CA 1.306 53.387 52.037 0.074 0.000 0.638 257 A CB -1.145 17.893 19.000 0.063 0.000 0.823 257 A HN 0.162 nan 8.150 nan 0.000 0.451 258 P HA -0.165 nan 4.420 nan 0.000 0.215 258 P C 1.329 178.663 177.300 0.056 0.000 1.157 258 P CA 1.664 64.796 63.100 0.053 0.000 0.868 258 P CB -0.117 31.602 31.700 0.032 0.000 0.788 259 Q N -0.807 119.018 119.800 0.042 0.000 2.124 259 Q HA -0.081 4.264 4.340 0.008 0.000 0.202 259 Q C 2.174 178.196 176.000 0.038 0.000 0.977 259 Q CA 1.213 57.034 55.803 0.030 0.000 0.850 259 Q CB -1.030 27.715 28.738 0.013 0.000 0.901 259 Q HN 0.239 nan 8.270 nan 0.000 0.429 260 L N -0.512 120.746 121.223 0.058 0.000 2.093 260 L HA -0.128 4.217 4.340 0.008 0.000 0.208 260 L C 2.074 179.056 176.870 0.188 0.000 1.085 260 L CA 0.584 55.463 54.840 0.065 0.000 0.755 260 L CB -0.346 41.772 42.059 0.099 0.000 0.904 260 L HN 0.114 nan 8.230 nan 0.000 0.435 261 V N 0.116 120.182 119.914 0.253 0.000 2.548 261 V HA -0.142 3.982 4.120 0.008 0.000 0.249 261 V C 2.601 178.854 176.094 0.265 0.000 1.055 261 V CA 1.767 64.282 62.300 0.359 0.000 1.065 261 V CB -0.984 30.980 31.823 0.235 0.000 0.681 261 V HN 0.551 nan 8.190 nan 0.000 0.462 262 G N -0.390 108.492 108.800 0.136 0.000 2.418 262 G HA2 -0.356 3.609 3.960 0.008 0.000 0.217 262 G HA3 -0.356 3.609 3.960 0.008 0.000 0.217 262 G C 1.512 176.443 174.900 0.052 0.000 1.158 262 G CA 1.131 46.275 45.100 0.073 0.000 0.771 262 G HN 0.532 nan 8.290 nan 0.000 0.545 263 Q N -0.198 119.615 119.800 0.021 0.000 2.119 263 Q HA 0.002 4.346 4.340 0.008 0.000 0.201 263 Q C 2.068 178.047 176.000 -0.034 0.000 0.972 263 Q CA 1.178 56.946 55.803 -0.057 0.000 0.847 263 Q CB -0.571 28.073 28.738 -0.156 0.000 0.903 263 Q HN 0.392 nan 8.270 nan 0.000 0.433 264 F N 0.017 120.024 119.950 0.094 0.000 2.134 264 F HA -0.172 4.359 4.527 0.006 0.000 0.299 264 F C 1.997 177.860 175.800 0.105 0.000 1.097 264 F CA 0.905 59.010 58.000 0.175 0.000 1.264 264 F CB -0.315 38.863 39.000 0.296 0.000 1.001 264 F HN 0.153 nan 8.300 nan 0.000 0.479 265 I N -0.212 120.451 120.570 0.155 0.000 2.142 265 I HA -0.288 3.887 4.170 0.008 0.000 0.240 265 I C 2.660 178.685 176.117 -0.154 0.000 1.078 265 I CA 1.571 62.718 61.300 -0.254 0.000 1.343 265 I CB -1.733 36.166 38.000 -0.168 0.000 1.046 265 I HN 0.079 nan 8.210 nan 0.000 0.405 266 A N 0.735 123.526 122.820 -0.048 0.000 1.908 266 A HA -0.206 4.118 4.320 0.008 0.000 0.218 266 A C 2.387 179.956 177.584 -0.025 0.000 1.181 266 A CA 1.325 53.341 52.037 -0.036 0.000 0.627 266 A CB -0.469 18.517 19.000 -0.023 0.000 0.818 266 A HN 0.279 nan 8.150 nan 0.000 0.445 267 R N -0.568 119.932 120.500 0.000 0.000 2.092 267 R HA -0.033 4.311 4.340 0.008 0.000 0.231 267 R C 2.421 178.747 176.300 0.043 0.000 1.119 267 R CA 1.319 57.435 56.100 0.026 0.000 0.970 267 R CB -0.946 29.382 30.300 0.046 0.000 0.864 267 R HN 0.540 nan 8.270 nan 0.000 0.440 268 A N 0.559 123.404 122.820 0.041 0.000 1.898 268 A HA -0.083 4.241 4.320 0.008 0.000 0.216 268 A C 2.434 179.993 177.584 -0.042 0.000 1.181 268 A CA 1.274 53.325 52.037 0.024 0.000 0.620 268 A CB -0.451 18.520 19.000 -0.047 0.000 0.819 268 A HN 0.092 nan 8.150 nan 0.000 0.442 269 V N -0.109 119.754 119.914 -0.085 0.000 2.358 269 V HA -0.151 3.974 4.120 0.008 0.000 0.246 269 V C 2.805 178.888 176.094 -0.018 0.000 1.047 269 V CA 1.870 64.135 62.300 -0.058 0.000 1.035 269 V CB -1.348 30.444 31.823 -0.051 0.000 0.658 269 V HN 0.604 nan 8.190 nan 0.000 0.452 270 G N -0.393 108.401 108.800 -0.010 0.000 2.422 270 G HA2 -0.228 3.736 3.960 0.008 0.000 0.218 270 G HA3 -0.228 3.736 3.960 0.008 0.000 0.218 270 G C 1.157 176.064 174.900 0.012 0.000 1.146 270 G CA 0.948 46.050 45.100 0.002 0.000 0.769 270 G HN 0.510 nan 8.290 nan 0.000 0.547 271 D N 0.304 120.716 120.400 0.020 0.000 2.363 271 D HA 0.132 4.776 4.640 0.008 0.000 0.220 271 D C 2.077 178.392 176.300 0.025 0.000 0.994 271 D CA 0.943 54.961 54.000 0.030 0.000 0.890 271 D CB -0.067 40.763 40.800 0.050 0.000 0.906 271 D HN 0.404 nan 8.370 nan 0.000 0.530 272 G N 1.632 110.441 108.800 0.015 0.000 2.162 272 G HA2 -0.323 3.641 3.960 0.008 0.000 0.260 272 G HA3 -0.323 3.641 3.960 0.008 0.000 0.260 272 G C 1.048 175.957 174.900 0.016 0.000 0.976 272 G CA 0.534 45.642 45.100 0.013 0.000 0.655 272 G HN 0.517 nan 8.290 nan 0.000 0.533 273 I N -2.493 118.089 120.570 0.021 0.000 3.728 273 I HA 0.659 4.834 4.170 0.008 0.000 0.307 273 I C 0.505 176.629 176.117 0.011 0.000 1.276 273 I CA -0.075 61.244 61.300 0.031 0.000 1.285 273 I CB 0.295 38.333 38.000 0.063 0.000 1.038 273 I HN 0.124 nan 8.210 nan 0.000 0.445 274 L N 1.324 122.525 121.223 -0.036 0.000 2.410 274 L HA 0.488 4.833 4.340 0.008 0.000 0.270 274 L C -0.393 176.444 176.870 -0.055 0.000 0.983 274 L CA -0.635 54.136 54.840 -0.115 0.000 0.822 274 L CB 1.583 43.451 42.059 -0.318 0.000 1.285 274 L HN 0.238 nan 8.230 nan 0.000 0.409 275 C N 3.774 123.073 119.300 -0.001 0.000 2.703 275 C HA 0.088 4.552 4.460 0.008 0.000 0.411 275 C C 1.889 176.921 174.990 0.070 0.000 1.290 275 C CA -0.260 58.787 59.018 0.049 0.000 2.054 275 C CB -0.095 27.695 27.740 0.085 0.000 2.732 275 C HN 0.924 nan 8.230 nan 0.000 0.650 276 N N 1.218 119.950 118.700 0.053 0.000 2.381 276 N HA -0.099 4.646 4.740 0.008 0.000 0.182 276 N C 1.659 177.211 175.510 0.071 0.000 1.025 276 N CA 1.781 54.861 53.050 0.051 0.000 0.888 276 N CB -0.142 38.363 38.487 0.031 0.000 0.965 276 N HN 0.952 nan 8.380 nan 0.000 0.438 277 T N -2.993 111.610 114.554 0.081 0.000 3.107 277 T HA -0.008 4.347 4.350 0.008 0.000 0.249 277 T C 1.697 176.457 174.700 0.100 0.000 1.096 277 T CA -0.221 61.921 62.100 0.070 0.000 1.012 277 T CB -0.318 68.577 68.868 0.045 0.000 0.977 277 T HN 0.119 nan 8.240 nan 0.000 0.527 278 Y N 2.493 122.810 120.300 0.029 0.000 2.053 278 Y HA -0.123 4.430 4.550 0.006 0.000 0.277 278 Y C 1.984 177.972 175.900 0.147 0.000 1.159 278 Y CA 1.432 59.573 58.100 0.069 0.000 1.125 278 Y CB -0.412 38.068 38.460 0.033 0.000 0.969 278 Y HN 0.125 nan 8.280 nan 0.000 0.492 279 I N 0.602 121.252 120.570 0.133 0.000 2.163 279 I HA -0.325 3.850 4.170 0.008 0.000 0.243 279 I C 2.377 178.522 176.117 0.047 0.000 1.085 279 I CA 2.020 63.355 61.300 0.057 0.000 1.347 279 I CB -1.508 36.532 38.000 0.067 0.000 1.044 279 I HN 0.405 nan 8.210 nan 0.000 0.408 280 D N 0.977 121.397 120.400 0.034 0.000 2.218 280 D HA -0.159 4.485 4.640 0.008 0.000 0.204 280 D C 2.158 178.454 176.300 -0.007 0.000 0.976 280 D CA 1.544 55.555 54.000 0.018 0.000 0.853 280 D CB 0.292 41.100 40.800 0.014 0.000 0.939 280 D HN 0.412 nan 8.370 nan 0.000 0.481 281 S N -0.921 114.748 115.700 -0.051 0.000 2.442 281 S HA -0.191 4.283 4.470 0.008 0.000 0.236 281 S C 1.852 176.325 174.600 -0.212 0.000 1.007 281 S CA 0.613 58.724 58.200 -0.148 0.000 0.965 281 S CB -0.795 62.264 63.200 -0.236 0.000 0.773 281 S HN 0.355 nan 8.310 nan 0.000 0.504 282 Y N 1.629 121.829 120.300 -0.167 0.000 2.523 282 Y HA 0.319 4.873 4.550 0.007 0.000 0.279 282 Y C 1.034 176.887 175.900 -0.078 0.000 1.139 282 Y CA -0.168 57.853 58.100 -0.133 0.000 1.296 282 Y CB -0.003 38.364 38.460 -0.156 0.000 1.045 282 Y HN 0.111 nan 8.280 nan 0.000 0.538 283 K N 0.827 121.265 120.400 0.064 0.000 2.504 283 K HA -0.011 4.314 4.320 0.008 0.000 0.278 283 K C 1.131 177.742 176.600 0.019 0.000 1.025 283 K CA 1.160 57.469 56.287 0.035 0.000 1.093 283 K CB -0.135 32.373 32.500 0.014 0.000 0.873 283 K HN 0.542 nan 8.250 nan 0.000 0.483 284 G N 2.231 111.046 108.800 0.024 0.000 2.153 284 G HA2 -0.306 3.659 3.960 0.008 0.000 0.252 284 G HA3 -0.306 3.659 3.960 0.008 0.000 0.252 284 G C 0.575 175.484 174.900 0.016 0.000 0.994 284 G CA 0.936 46.045 45.100 0.015 0.000 0.698 284 G HN 0.719 nan 8.290 nan 0.000 0.521 285 T N -3.822 110.752 114.554 0.035 0.000 3.087 285 T HA 0.506 4.860 4.350 0.008 0.000 0.283 285 T C 0.422 175.165 174.700 0.072 0.000 0.956 285 T CA 0.590 62.710 62.100 0.034 0.000 0.894 285 T CB 0.828 69.694 68.868 -0.003 0.000 1.160 285 T HN 0.689 nan 8.240 nan 0.000 0.532 286 V N 3.130 123.097 119.914 0.088 0.000 2.364 286 V HA 0.366 4.491 4.120 0.008 0.000 0.272 286 V C 0.234 176.354 176.094 0.044 0.000 1.036 286 V CA -0.443 61.907 62.300 0.083 0.000 0.880 286 V CB 1.310 33.173 31.823 0.067 0.000 0.991 286 V HN 0.281 nan 8.190 nan 0.000 0.460 287 D N 1.371 121.794 120.400 0.040 0.000 2.338 287 D HA 0.036 4.681 4.640 0.008 0.000 0.208 287 D C 0.946 177.258 176.300 0.021 0.000 0.997 287 D CA 0.368 54.384 54.000 0.026 0.000 0.880 287 D CB 0.232 41.046 40.800 0.024 0.000 0.980 287 D HN 0.570 nan 8.370 nan 0.000 0.509 288 C N 2.713 122.027 119.300 0.023 0.000 2.624 288 C HA 0.146 4.610 4.460 0.008 0.000 0.397 288 C C 2.463 177.458 174.990 0.009 0.000 1.331 288 C CA -0.574 58.454 59.018 0.016 0.000 1.716 288 C CB -0.716 27.036 27.740 0.018 0.000 2.452 288 C HN 0.230 nan 8.230 nan 0.000 0.586 289 V N 4.180 124.098 119.914 0.008 0.000 2.594 289 V HA -0.168 3.956 4.120 0.008 0.000 0.253 289 V C 1.938 178.033 176.094 0.003 0.000 1.069 289 V CA 1.841 64.144 62.300 0.005 0.000 1.082 289 V CB -0.965 30.862 31.823 0.006 0.000 0.680 289 V HN 0.963 nan 8.190 nan 0.000 0.469 290 Q N 0.782 120.585 119.800 0.005 0.000 2.137 290 Q HA 0.150 4.494 4.340 0.008 0.000 0.198 290 Q C 2.508 178.508 176.000 -0.000 0.000 0.960 290 Q CA 1.439 57.247 55.803 0.007 0.000 0.847 290 Q CB -0.361 28.385 28.738 0.014 0.000 0.915 290 Q HN 0.737 nan 8.270 nan 0.000 0.448 291 A N 1.184 123.998 122.820 -0.009 0.000 1.930 291 A HA -0.197 4.127 4.320 0.008 0.000 0.217 291 A C 2.056 179.602 177.584 -0.063 0.000 1.175 291 A CA 1.508 53.521 52.037 -0.040 0.000 0.627 291 A CB -0.346 18.625 19.000 -0.049 0.000 0.815 291 A HN 0.101 nan 8.150 nan 0.000 0.443 292 R N 0.242 120.719 120.500 -0.039 0.000 2.081 292 R HA -0.028 4.317 4.340 0.008 0.000 0.235 292 R C 2.150 178.435 176.300 -0.026 0.000 1.131 292 R CA 1.880 57.959 56.100 -0.035 0.000 0.960 292 R CB -0.862 29.430 30.300 -0.013 0.000 0.856 292 R HN 0.398 nan 8.270 nan 0.000 0.436 293 A N 0.138 122.950 122.820 -0.013 0.000 1.902 293 A HA -0.051 4.274 4.320 0.008 0.000 0.217 293 A C 2.370 179.952 177.584 -0.004 0.000 1.181 293 A CA 1.823 53.857 52.037 -0.005 0.000 0.623 293 A CB -1.092 17.910 19.000 0.003 0.000 0.818 293 A HN 0.473 nan 8.150 nan 0.000 0.443 294 A N -0.236 122.583 122.820 -0.003 0.000 1.877 294 A HA -0.059 4.265 4.320 0.008 0.000 0.216 294 A C 2.187 179.767 177.584 -0.007 0.000 1.186 294 A CA 1.552 53.596 52.037 0.011 0.000 0.620 294 A CB -0.652 18.364 19.000 0.026 0.000 0.822 294 A HN 0.473 nan 8.150 nan 0.000 0.443 295 L N -0.580 120.616 121.223 -0.044 0.000 2.046 295 L HA -0.197 4.147 4.340 0.008 0.000 0.208 295 L C 2.140 178.995 176.870 -0.026 0.000 1.077 295 L CA 1.462 56.267 54.840 -0.059 0.000 0.747 295 L CB -0.667 41.318 42.059 -0.123 0.000 0.896 295 L HN 0.294 nan 8.230 nan 0.000 0.432 296 D N -0.010 120.378 120.400 -0.020 0.000 2.117 296 D HA -0.198 4.446 4.640 0.008 0.000 0.197 296 D C 2.107 178.404 176.300 -0.005 0.000 0.987 296 D CA 1.123 55.117 54.000 -0.009 0.000 0.829 296 D CB -0.036 40.760 40.800 -0.007 0.000 0.961 296 D HN 0.075 nan 8.370 nan 0.000 0.460 297 K N 1.240 121.638 120.400 -0.003 0.000 2.057 297 K HA -0.000 4.325 4.320 0.008 0.000 0.206 297 K C 1.793 178.392 176.600 -0.001 0.000 1.050 297 K CA 1.495 57.781 56.287 -0.001 0.000 0.935 297 K CB -0.540 31.963 32.500 0.004 0.000 0.715 297 K HN -0.001 nan 8.250 nan 0.000 0.439 298 A N -0.040 122.781 122.820 0.001 0.000 1.902 298 A HA -0.148 4.177 4.320 0.008 0.000 0.217 298 A C 2.269 179.852 177.584 -0.002 0.000 1.181 298 A CA 2.287 54.323 52.037 -0.001 0.000 0.623 298 A CB -1.225 17.775 19.000 0.001 0.000 0.818 298 A HN 0.473 nan 8.150 nan 0.000 0.443 299 T N -0.217 114.337 114.554 0.000 0.000 2.708 299 T HA -0.136 4.218 4.350 0.008 0.000 0.266 299 T C 1.909 176.608 174.700 -0.000 0.000 1.037 299 T CA 1.676 63.778 62.100 0.002 0.000 1.146 299 T CB -0.537 68.332 68.868 0.002 0.000 0.865 299 T HN 0.167 nan 8.240 nan 0.000 0.435 300 V N 1.710 121.623 119.914 -0.002 0.000 2.287 300 V HA -0.172 3.953 4.120 0.008 0.000 0.248 300 V C 2.535 178.625 176.094 -0.006 0.000 1.053 300 V CA 1.642 63.940 62.300 -0.004 0.000 1.027 300 V CB -0.812 31.008 31.823 -0.005 0.000 0.646 300 V HN 0.432 nan 8.190 nan 0.000 0.447 301 L N -0.815 120.404 121.223 -0.008 0.000 2.042 301 L HA -0.207 4.138 4.340 0.008 0.000 0.210 301 L C 2.427 179.292 176.870 -0.009 0.000 1.076 301 L CA 1.566 56.400 54.840 -0.011 0.000 0.749 301 L CB -0.583 41.467 42.059 -0.016 0.000 0.893 301 L HN 0.299 nan 8.230 nan 0.000 0.432 302 L N -1.020 120.199 121.223 -0.007 0.000 2.141 302 L HA -0.103 4.241 4.340 0.008 0.000 0.209 302 L C 1.625 178.494 176.870 -0.002 0.000 1.094 302 L CA 0.226 55.063 54.840 -0.004 0.000 0.763 302 L CB -0.346 41.713 42.059 -0.001 0.000 0.908 302 L HN 0.174 nan 8.230 nan 0.000 0.437 305 S N 0.000 115.697 115.700 -0.005 0.000 2.498 305 S HA 0.000 4.475 4.470 0.008 0.000 0.327 305 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 305 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517