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 2w4n_1_F DATA FIRST_RESID 181 DATA SEQUENCE TLLTFFATDA RLDPAEQDRL FRRVMDRTFN AVSIDTDTST SDTAVLFANG DATA SEQUENCE LAGEVDAGEF EEALHTAALA LVKDIASDGE GAAKLIEVQV TGARDDAQAK DATA SEQUENCE RVGKTVVNSP LVKTAVHGCD PNWGRVAMAI GKCSDDTDID QERVTIRFGE DATA SEQUENCE VEVYPPXXXX XXXDDALRAA VAEHLRGDEV VIGIDLAIAD GAFTVYGCDL DATA SEQUENCE TEGYVRLNSE 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 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.697 174.700 -0.005 0.000 1.109 181 T CA 0.000 62.106 62.100 0.010 0.000 1.349 181 T CB 0.000 68.873 68.868 0.008 0.000 0.612 182 L N 4.955 126.165 121.223 -0.023 0.000 2.278 182 L HA 0.572 4.912 4.340 0.001 0.000 0.287 182 L C -1.047 175.732 176.870 -0.152 0.000 1.072 182 L CA -0.325 54.473 54.840 -0.070 0.000 0.819 182 L CB 0.037 42.062 42.059 -0.057 0.000 1.176 182 L HN 0.597 nan 8.230 nan 0.000 0.435 183 L N 4.791 125.887 121.223 -0.213 0.000 2.333 183 L HA 0.547 4.888 4.340 0.001 0.000 0.280 183 L C -0.102 176.352 176.870 -0.695 0.000 1.004 183 L CA -0.363 54.223 54.840 -0.423 0.000 0.820 183 L CB 1.899 43.800 42.059 -0.263 0.000 1.247 183 L HN 0.522 nan 8.230 nan 0.000 0.416 184 T N 2.319 116.253 114.554 -1.033 0.000 2.956 184 T HA 0.743 5.094 4.350 0.001 0.000 0.312 184 T C -1.647 172.438 174.700 -1.025 0.000 1.151 184 T CA -0.258 61.238 62.100 -1.006 0.000 1.024 184 T CB 1.064 69.403 68.868 -0.880 0.000 1.140 184 T HN 0.255 nan 8.240 nan 0.000 0.473 185 F N 3.349 123.090 119.950 -0.349 0.000 2.574 185 F HA 0.699 5.227 4.527 0.001 0.000 0.313 185 F C -0.980 174.574 175.800 -0.410 0.000 1.130 185 F CA -1.231 56.648 58.000 -0.203 0.000 0.936 185 F CB 1.600 40.572 39.000 -0.045 0.000 1.219 185 F HN 0.465 nan 8.300 nan 0.000 0.445 186 F N 1.902 122.009 119.950 0.261 0.000 2.507 186 F HA 0.793 5.321 4.527 0.001 0.000 0.325 186 F C -0.084 175.866 175.800 0.250 0.000 1.116 186 F CA -0.949 57.192 58.000 0.236 0.000 0.930 186 F CB 2.122 41.272 39.000 0.250 0.000 1.146 186 F HN 0.569 nan 8.300 nan 0.000 0.447 187 A N 2.079 125.144 122.820 0.409 0.000 2.359 187 A HA 0.727 5.047 4.320 0.001 0.000 0.303 187 A C -0.756 177.011 177.584 0.305 0.000 1.066 187 A CA -0.614 51.639 52.037 0.361 0.000 0.730 187 A CB 1.635 20.801 19.000 0.277 0.000 1.211 187 A HN 0.638 nan 8.150 nan 0.000 0.439 188 T N 0.270 114.998 114.554 0.290 0.000 2.907 188 T HA 0.493 4.844 4.350 0.001 0.000 0.292 188 T C -0.217 174.584 174.700 0.169 0.000 1.043 188 T CA -0.138 62.118 62.100 0.261 0.000 1.003 188 T CB 1.156 70.261 68.868 0.396 0.000 1.084 188 T HN 0.650 nan 8.240 nan 0.000 0.483 189 D N 1.627 122.111 120.400 0.140 0.000 2.328 189 D HA 0.299 4.939 4.640 0.001 0.000 0.221 189 D C 0.812 177.156 176.300 0.072 0.000 1.072 189 D CA -0.315 53.738 54.000 0.089 0.000 0.850 189 D CB -0.349 40.494 40.800 0.073 0.000 0.922 189 D HN 0.581 nan 8.370 nan 0.000 0.516 190 A N 0.927 123.802 122.820 0.092 0.000 2.498 190 A HA 0.229 4.550 4.320 0.001 0.000 0.239 190 A C 0.475 178.035 177.584 -0.040 0.000 1.068 190 A CA -0.435 51.627 52.037 0.042 0.000 0.766 190 A CB 0.152 19.196 19.000 0.074 0.000 1.003 190 A HN 0.282 nan 8.150 nan 0.000 0.497 191 R N 2.017 122.494 120.500 -0.037 0.000 2.254 191 R HA 0.620 4.960 4.340 0.001 0.000 0.318 191 R C -1.435 174.805 176.300 -0.099 0.000 1.031 191 R CA -0.280 55.785 56.100 -0.058 0.000 0.905 191 R CB 0.261 30.545 30.300 -0.027 0.000 1.050 191 R HN 0.676 nan 8.270 nan 0.000 0.456 192 L N 2.607 123.750 121.223 -0.134 0.000 2.388 192 L HA 0.311 4.652 4.340 0.001 0.000 0.264 192 L C -0.724 176.085 176.870 -0.101 0.000 0.998 192 L CA -1.348 53.398 54.840 -0.157 0.000 0.817 192 L CB 1.956 43.841 42.059 -0.290 0.000 1.338 192 L HN 0.654 nan 8.230 nan 0.000 0.414 193 D N 3.552 123.908 120.400 -0.073 0.000 2.450 193 D HA 0.057 4.698 4.640 0.001 0.000 0.247 193 D C -1.608 174.661 176.300 -0.052 0.000 1.162 193 D CA -1.368 52.603 54.000 -0.047 0.000 0.879 193 D CB 1.260 42.043 40.800 -0.029 0.000 1.163 193 D HN 0.183 nan 8.370 nan 0.000 0.472 194 P HA -0.193 nan 4.420 nan 0.000 0.217 194 P C 0.769 178.052 177.300 -0.028 0.000 1.148 194 P CA 1.819 64.894 63.100 -0.041 0.000 0.834 194 P CB 0.080 31.762 31.700 -0.030 0.000 0.783 195 A N 0.094 122.904 122.820 -0.016 0.000 1.878 195 A HA -0.130 4.191 4.320 0.001 0.000 0.213 195 A C 2.197 179.785 177.584 0.006 0.000 1.192 195 A CA 1.067 53.103 52.037 -0.002 0.000 0.619 195 A CB -1.071 17.930 19.000 0.002 0.000 0.837 195 A HN 0.121 nan 8.150 nan 0.000 0.446 196 E N -0.339 119.861 120.200 0.000 0.000 2.147 196 E HA -0.316 4.035 4.350 0.001 0.000 0.199 196 E C 2.189 178.796 176.600 0.013 0.000 1.005 196 E CA 1.602 58.007 56.400 0.008 0.000 0.810 196 E CB -0.202 29.495 29.700 -0.006 0.000 0.736 196 E HN 0.839 nan 8.360 nan 0.000 0.460 197 Q N 0.710 120.498 119.800 -0.019 0.000 2.123 197 Q HA -0.176 4.165 4.340 0.001 0.000 0.199 197 Q C 1.265 177.292 176.000 0.045 0.000 0.966 197 Q CA 1.409 57.192 55.803 -0.034 0.000 0.845 197 Q CB 0.217 28.888 28.738 -0.111 0.000 0.907 197 Q HN 0.130 nan 8.270 nan 0.000 0.439 198 D N 0.280 120.702 120.400 0.037 0.000 2.123 198 D HA -0.074 4.567 4.640 0.001 0.000 0.200 198 D C 1.992 178.367 176.300 0.126 0.000 0.976 198 D CA 0.946 54.990 54.000 0.075 0.000 0.831 198 D CB -0.002 40.819 40.800 0.035 0.000 0.974 198 D HN 0.280 nan 8.370 nan 0.000 0.469 199 R N 0.833 121.385 120.500 0.086 0.000 2.075 199 R HA -0.013 4.328 4.340 0.001 0.000 0.232 199 R C 2.434 178.796 176.300 0.103 0.000 1.126 199 R CA 0.725 56.875 56.100 0.083 0.000 0.963 199 R CB -0.515 29.818 30.300 0.055 0.000 0.858 199 R HN 0.247 nan 8.270 nan 0.000 0.435 200 L N -0.560 120.734 121.223 0.117 0.000 2.201 200 L HA -0.050 4.291 4.340 0.001 0.000 0.212 200 L C 1.995 178.962 176.870 0.162 0.000 1.105 200 L CA 1.655 56.576 54.840 0.135 0.000 0.775 200 L CB -0.700 41.454 42.059 0.158 0.000 0.913 200 L HN 0.060 nan 8.230 nan 0.000 0.440 201 F N 1.851 121.829 119.950 0.046 0.000 2.146 201 F HA -0.080 4.448 4.527 0.001 0.000 0.298 201 F C 2.816 178.636 175.800 0.034 0.000 1.096 201 F CA 1.455 59.472 58.000 0.028 0.000 1.275 201 F CB -0.167 38.840 39.000 0.012 0.000 1.008 201 F HN 0.000 nan 8.300 nan 0.000 0.480 202 R N 0.009 120.565 120.500 0.092 0.000 2.090 202 R HA -0.056 4.285 4.340 0.001 0.000 0.228 202 R C 2.321 178.608 176.300 -0.021 0.000 1.110 202 R CA 1.206 57.316 56.100 0.016 0.000 0.973 202 R CB -0.424 29.933 30.300 0.094 0.000 0.869 202 R HN 0.314 nan 8.270 nan 0.000 0.440 203 R N 0.255 120.765 120.500 0.016 0.000 2.096 203 R HA -0.066 4.275 4.340 0.001 0.000 0.235 203 R C 2.311 178.621 176.300 0.017 0.000 1.127 203 R CA 1.137 57.256 56.100 0.031 0.000 0.968 203 R CB -0.347 29.981 30.300 0.046 0.000 0.861 203 R HN 0.043 nan 8.270 nan 0.000 0.440 204 V N 1.158 121.052 119.914 -0.034 0.000 2.323 204 V HA -0.229 3.892 4.120 0.001 0.000 0.244 204 V C 2.425 178.420 176.094 -0.164 0.000 1.041 204 V CA 1.497 63.742 62.300 -0.090 0.000 1.025 204 V CB -0.275 31.454 31.823 -0.157 0.000 0.656 204 V HN 0.265 nan 8.190 nan 0.000 0.451 205 M N -0.420 119.024 119.600 -0.259 0.000 2.117 205 M HA -0.170 4.311 4.480 0.001 0.000 0.262 205 M C 1.970 178.261 176.300 -0.015 0.000 1.065 205 M CA 1.630 56.820 55.300 -0.182 0.000 1.114 205 M CB -1.382 31.024 32.600 -0.324 0.000 1.361 205 M HN 0.334 nan 8.290 nan 0.000 0.408 206 D N 0.117 120.521 120.400 0.005 0.000 2.158 206 D HA -0.138 4.503 4.640 0.001 0.000 0.197 206 D C 2.026 178.451 176.300 0.208 0.000 0.995 206 D CA 1.065 55.125 54.000 0.100 0.000 0.846 206 D CB -0.185 40.684 40.800 0.114 0.000 0.941 206 D HN 0.235 nan 8.370 nan 0.000 0.456 207 R N -0.252 120.328 120.500 0.134 0.000 2.317 207 R HA 0.099 4.440 4.340 0.001 0.000 0.208 207 R C 1.378 177.707 176.300 0.049 0.000 0.914 207 R CA 0.640 56.817 56.100 0.129 0.000 1.060 207 R CB 0.458 30.785 30.300 0.045 0.000 1.015 207 R HN 0.396 nan 8.270 nan 0.000 0.498 208 T N -3.640 110.887 114.554 -0.045 0.000 3.400 208 T HA 0.135 4.485 4.350 0.001 0.000 0.228 208 T C 1.509 176.107 174.700 -0.170 0.000 0.992 208 T CA -0.124 61.840 62.100 -0.227 0.000 1.222 208 T CB -0.479 68.090 68.868 -0.499 0.000 1.236 208 T HN -0.050 nan 8.240 nan 0.000 0.357 209 F N 2.273 122.203 119.950 -0.034 0.000 2.473 209 F HA 0.389 4.917 4.527 0.002 0.000 0.294 209 F C 1.953 177.758 175.800 0.008 0.000 1.103 209 F CA 0.151 58.142 58.000 -0.014 0.000 1.442 209 F CB -0.298 38.681 39.000 -0.034 0.000 1.097 209 F HN 0.143 nan 8.300 nan 0.000 0.547 210 N N 0.245 119.052 118.700 0.179 0.000 2.501 210 N HA 0.071 4.811 4.740 0.001 0.000 0.195 210 N C 1.045 176.608 175.510 0.089 0.000 1.213 210 N CA 0.562 53.675 53.050 0.105 0.000 0.864 210 N CB 0.066 38.598 38.487 0.075 0.000 0.999 210 N HN 0.174 nan 8.380 nan 0.000 0.454 211 A N -0.536 122.361 122.820 0.127 0.000 2.564 211 A HA 0.291 4.612 4.320 0.001 0.000 0.279 211 A C 0.162 177.841 177.584 0.159 0.000 1.232 211 A CA -0.233 51.903 52.037 0.164 0.000 0.950 211 A CB 0.640 19.818 19.000 0.297 0.000 1.138 211 A HN 0.035 nan 8.150 nan 0.000 0.526 212 V N -0.474 119.514 119.914 0.123 0.000 2.735 212 V HA 0.771 4.892 4.120 0.001 0.000 0.310 212 V C -0.868 175.274 176.094 0.080 0.000 1.061 212 V CA -0.310 62.064 62.300 0.123 0.000 0.913 212 V CB 2.158 34.047 31.823 0.110 0.000 1.005 212 V HN 0.189 nan 8.190 nan 0.000 0.428 213 S N 5.400 121.139 115.700 0.065 0.000 2.677 213 S HA 0.499 4.970 4.470 0.001 0.000 0.283 213 S C 0.293 174.909 174.600 0.028 0.000 1.159 213 S CA -0.657 57.566 58.200 0.039 0.000 1.001 213 S CB 1.218 64.426 63.200 0.014 0.000 1.032 213 S HN 0.569 nan 8.310 nan 0.000 0.487 214 I N 3.220 123.805 120.570 0.026 0.000 2.296 214 I HA 0.120 4.291 4.170 0.001 0.000 0.242 214 I C 1.216 177.291 176.117 -0.070 0.000 1.087 214 I CA 1.189 62.486 61.300 -0.005 0.000 1.393 214 I CB -0.785 37.241 38.000 0.043 0.000 1.093 214 I HN 0.759 nan 8.210 nan 0.000 0.421 215 D N -1.788 118.596 120.400 -0.027 0.000 2.562 215 D HA 0.035 4.676 4.640 0.001 0.000 0.246 215 D C 0.884 177.185 176.300 0.000 0.000 1.347 215 D CA 0.945 54.917 54.000 -0.047 0.000 0.800 215 D CB -0.140 40.682 40.800 0.036 0.000 1.111 215 D HN 0.274 nan 8.370 nan 0.000 0.508 216 T N -2.340 112.218 114.554 0.006 0.000 6.974 216 T HA -0.262 4.089 4.350 0.001 0.000 0.287 216 T C -0.231 174.482 174.700 0.021 0.000 2.146 216 T CA 1.287 63.392 62.100 0.009 0.000 3.451 216 T CB -2.265 66.603 68.868 -0.001 0.000 1.630 216 T HN 0.166 nan 8.240 nan 0.000 1.173 217 D N 2.907 123.329 120.400 0.037 0.000 3.057 217 D HA 0.302 4.943 4.640 0.001 0.000 0.246 217 D C 0.331 176.652 176.300 0.036 0.000 1.238 217 D CA 0.391 54.416 54.000 0.041 0.000 0.949 217 D CB 0.260 41.096 40.800 0.060 0.000 1.086 217 D HN 0.686 nan 8.370 nan 0.000 0.487 218 T N 0.325 114.896 114.554 0.028 0.000 2.718 218 T HA -0.008 4.343 4.350 0.001 0.000 0.265 218 T C 1.090 175.804 174.700 0.023 0.000 1.014 218 T CA 0.081 62.196 62.100 0.026 0.000 1.172 218 T CB 0.157 69.037 68.868 0.020 0.000 1.007 218 T HN 0.269 nan 8.240 nan 0.000 0.500 219 S N 2.436 118.149 115.700 0.023 0.000 2.641 219 S HA 0.262 4.733 4.470 0.001 0.000 0.261 219 S C 1.420 176.030 174.600 0.017 0.000 1.257 219 S CA -0.230 57.982 58.200 0.020 0.000 0.983 219 S CB 0.664 63.874 63.200 0.018 0.000 0.990 219 S HN 0.789 nan 8.310 nan 0.000 0.572 220 T N -1.995 112.569 114.554 0.016 0.000 3.086 220 T HA 0.306 4.657 4.350 0.001 0.000 0.250 220 T C 0.719 175.429 174.700 0.016 0.000 1.074 220 T CA 0.064 62.173 62.100 0.016 0.000 0.988 220 T CB -0.190 68.687 68.868 0.015 0.000 0.988 220 T HN 0.480 nan 8.240 nan 0.000 0.530 221 S N 0.414 116.123 115.700 0.015 0.000 2.820 221 S HA 0.175 4.646 4.470 0.001 0.000 0.265 221 S C -0.505 174.100 174.600 0.008 0.000 1.043 221 S CA -0.566 57.644 58.200 0.016 0.000 1.245 221 S CB 0.388 63.599 63.200 0.018 0.000 1.187 221 S HN 0.401 nan 8.310 nan 0.000 0.673 222 D N 3.160 123.560 120.400 0.001 0.000 2.488 222 D HA 0.227 4.868 4.640 0.001 0.000 0.238 222 D C -0.209 176.076 176.300 -0.024 0.000 1.138 222 D CA 1.161 55.148 54.000 -0.022 0.000 0.873 222 D CB 0.722 41.512 40.800 -0.016 0.000 1.183 222 D HN 0.035 nan 8.370 nan 0.000 0.458 223 T N 0.987 115.499 114.554 -0.070 0.000 3.143 223 T HA 0.580 4.931 4.350 0.001 0.000 0.312 223 T C -0.849 173.755 174.700 -0.160 0.000 0.986 223 T CA -0.659 61.409 62.100 -0.053 0.000 1.024 223 T CB 1.419 70.293 68.868 0.010 0.000 1.030 223 T HN 0.376 nan 8.240 nan 0.000 0.448 224 A N 3.191 125.974 122.820 -0.061 0.000 2.330 224 A HA 0.894 5.215 4.320 0.001 0.000 0.313 224 A C -0.787 176.903 177.584 0.176 0.000 1.124 224 A CA -0.586 51.444 52.037 -0.013 0.000 0.774 224 A CB 1.038 20.057 19.000 0.031 0.000 1.198 224 A HN 0.657 nan 8.150 nan 0.000 0.465 225 V N 2.620 122.602 119.914 0.114 0.000 2.789 225 V HA 0.574 4.695 4.120 0.001 0.000 0.311 225 V C -1.104 174.833 176.094 -0.261 0.000 1.073 225 V CA -0.589 61.590 62.300 -0.202 0.000 0.921 225 V CB 1.878 33.569 31.823 -0.221 0.000 1.009 225 V HN 0.874 nan 8.190 nan 0.000 0.426 226 L N 4.506 125.329 121.223 -0.667 0.000 2.356 226 L HA 0.742 5.083 4.340 0.001 0.000 0.277 226 L C -1.233 175.324 176.870 -0.521 0.000 0.996 226 L CA 0.020 54.640 54.840 -0.366 0.000 0.822 226 L CB 1.263 43.153 42.059 -0.282 0.000 1.256 226 L HN 0.471 nan 8.230 nan 0.000 0.413 227 F N 4.201 124.180 119.950 0.049 0.000 2.420 227 F HA 0.786 5.313 4.527 0.001 0.000 0.342 227 F C 0.505 176.322 175.800 0.027 0.000 1.113 227 F CA -0.658 57.348 58.000 0.009 0.000 1.059 227 F CB 1.602 40.607 39.000 0.009 0.000 1.128 227 F HN 0.608 nan 8.300 nan 0.000 0.475 228 A N 2.894 125.783 122.820 0.115 0.000 2.311 228 A HA 0.590 4.910 4.320 0.001 0.000 0.306 228 A C -1.056 176.552 177.584 0.041 0.000 1.189 228 A CA -0.877 51.188 52.037 0.048 0.000 0.791 228 A CB 0.341 19.292 19.000 -0.082 0.000 1.172 228 A HN 0.757 nan 8.150 nan 0.000 0.481 229 N N 1.836 120.565 118.700 0.047 0.000 2.558 229 N HA 0.380 5.121 4.740 0.001 0.000 0.242 229 N C 0.556 176.076 175.510 0.016 0.000 0.979 229 N CA -0.101 52.963 53.050 0.024 0.000 0.931 229 N CB 1.337 39.837 38.487 0.020 0.000 1.122 229 N HN 0.456 nan 8.380 nan 0.000 0.508 230 G N 1.817 110.617 108.800 0.001 0.000 3.318 230 G HA2 -0.091 3.870 3.960 0.001 0.000 0.212 230 G HA3 -0.091 3.870 3.960 0.001 0.000 0.212 230 G C 0.781 175.687 174.900 0.011 0.000 1.227 230 G CA -0.105 44.995 45.100 -0.000 0.000 1.438 230 G HN 0.698 nan 8.290 nan 0.000 0.525 231 L N -0.493 120.742 121.223 0.019 0.000 2.275 231 L HA -0.059 4.282 4.340 0.001 0.000 0.215 231 L C 2.752 179.636 176.870 0.024 0.000 1.119 231 L CA 1.091 55.943 54.840 0.019 0.000 0.790 231 L CB -0.009 42.062 42.059 0.020 0.000 0.919 231 L HN 0.427 nan 8.230 nan 0.000 0.443 232 A N -0.583 122.257 122.820 0.033 0.000 2.345 232 A HA 0.467 4.788 4.320 0.001 0.000 0.225 232 A C 1.054 178.658 177.584 0.033 0.000 1.243 232 A CA 0.536 52.596 52.037 0.038 0.000 0.875 232 A CB -0.131 18.901 19.000 0.054 0.000 0.929 232 A HN 0.442 nan 8.150 nan 0.000 0.502 233 G N -2.017 106.797 108.800 0.023 0.000 2.631 233 G HA2 0.421 4.382 3.960 0.001 0.000 0.504 233 G HA3 0.421 4.382 3.960 0.001 0.000 0.504 233 G C -0.244 174.666 174.900 0.016 0.000 1.306 233 G CA -0.037 45.073 45.100 0.018 0.000 0.897 233 G HN 1.285 nan 8.290 nan 0.000 0.520 234 E N -1.409 118.799 120.200 0.013 0.000 2.383 234 E HA 0.608 4.959 4.350 0.001 0.000 0.264 234 E C 0.222 176.838 176.600 0.027 0.000 1.050 234 E CA 0.253 56.658 56.400 0.009 0.000 0.896 234 E CB 1.568 31.271 29.700 0.006 0.000 0.982 234 E HN 1.861 nan 8.360 nan 0.000 0.424 235 V N 2.537 122.470 119.914 0.031 0.000 2.789 235 V HA 0.281 4.402 4.120 0.001 0.000 0.311 235 V C -0.159 175.976 176.094 0.069 0.000 1.073 235 V CA -0.935 61.410 62.300 0.074 0.000 0.921 235 V CB 2.066 33.974 31.823 0.142 0.000 1.009 235 V HN 1.013 nan 8.190 nan 0.000 0.426 236 D N 2.711 123.157 120.400 0.076 0.000 2.525 236 D HA 0.219 4.860 4.640 0.001 0.000 0.235 236 D C 1.144 177.505 176.300 0.103 0.000 1.137 236 D CA 0.827 54.868 54.000 0.069 0.000 0.868 236 D CB 1.564 42.401 40.800 0.061 0.000 1.180 236 D HN 0.700 nan 8.370 nan 0.000 0.465 237 A N 3.276 126.142 122.820 0.076 0.000 1.902 237 A HA -0.028 4.293 4.320 0.001 0.000 0.217 237 A C 2.067 179.737 177.584 0.143 0.000 1.181 237 A CA 1.635 53.730 52.037 0.096 0.000 0.623 237 A CB -0.895 18.134 19.000 0.049 0.000 0.818 237 A HN 0.699 nan 8.150 nan 0.000 0.443 238 G N -0.865 107.991 108.800 0.093 0.000 2.430 238 G HA2 -0.090 3.871 3.960 0.001 0.000 0.216 238 G HA3 -0.090 3.871 3.960 0.001 0.000 0.216 238 G C 1.405 176.347 174.900 0.070 0.000 1.146 238 G CA 0.829 45.972 45.100 0.072 0.000 0.793 238 G HN 0.627 nan 8.290 nan 0.000 0.537 239 E N -0.516 119.733 120.200 0.081 0.000 2.106 239 E HA -0.041 4.309 4.350 0.001 0.000 0.192 239 E C 1.947 178.590 176.600 0.072 0.000 0.984 239 E CA 0.407 56.843 56.400 0.060 0.000 0.806 239 E CB -0.180 29.559 29.700 0.065 0.000 0.750 239 E HN 0.446 nan 8.360 nan 0.000 0.458 240 F N 1.929 121.890 119.950 0.019 0.000 2.134 240 F HA -0.181 4.348 4.527 0.002 0.000 0.299 240 F C 2.300 178.115 175.800 0.025 0.000 1.097 240 F CA 1.648 59.663 58.000 0.026 0.000 1.264 240 F CB 0.130 39.148 39.000 0.030 0.000 1.001 240 F HN -0.069 nan 8.300 nan 0.000 0.479 241 E N 0.192 120.522 120.200 0.217 0.000 2.204 241 E HA -0.191 4.160 4.350 0.001 0.000 0.194 241 E C 2.116 178.724 176.600 0.014 0.000 0.989 241 E CA 1.244 57.727 56.400 0.138 0.000 0.824 241 E CB -0.073 29.710 29.700 0.138 0.000 0.756 241 E HN 0.623 nan 8.360 nan 0.000 0.477 242 E N 0.564 120.750 120.200 -0.024 0.000 2.112 242 E HA 0.040 4.391 4.350 0.001 0.000 0.190 242 E C 1.876 178.434 176.600 -0.070 0.000 0.979 242 E CA 0.949 57.323 56.400 -0.043 0.000 0.814 242 E CB -0.654 29.016 29.700 -0.051 0.000 0.762 242 E HN 0.443 nan 8.360 nan 0.000 0.460 243 A N 0.617 123.334 122.820 -0.171 0.000 1.841 243 A HA 0.011 4.332 4.320 0.001 0.000 0.216 243 A C 2.474 179.906 177.584 -0.254 0.000 1.199 243 A CA 1.852 53.743 52.037 -0.243 0.000 0.621 243 A CB -0.731 18.007 19.000 -0.437 0.000 0.835 243 A HN 0.614 nan 8.150 nan 0.000 0.445 244 L N -0.934 120.043 121.223 -0.410 0.000 2.042 244 L HA -0.225 4.116 4.340 0.001 0.000 0.210 244 L C 2.472 179.223 176.870 -0.199 0.000 1.076 244 L CA 2.627 57.252 54.840 -0.358 0.000 0.749 244 L CB -0.662 41.199 42.059 -0.329 0.000 0.893 244 L HN 0.642 nan 8.230 nan 0.000 0.432 245 H N -1.066 117.890 119.070 -0.190 0.000 2.353 245 H HA -0.134 4.422 4.556 0.001 0.000 0.300 245 H C 1.836 177.089 175.328 -0.125 0.000 1.090 245 H CA 1.987 57.948 56.048 -0.146 0.000 1.327 245 H CB 0.101 29.794 29.762 -0.115 0.000 1.383 245 H HN 0.388 nan 8.280 nan 0.000 0.508 246 T N 0.651 115.239 114.554 0.058 0.000 2.777 246 T HA -0.046 4.305 4.350 0.001 0.000 0.266 246 T C 2.243 176.924 174.700 -0.031 0.000 1.040 246 T CA 1.155 63.272 62.100 0.027 0.000 1.141 246 T CB -0.460 68.413 68.868 0.008 0.000 0.868 246 T HN 0.463 nan 8.240 nan 0.000 0.444 247 A N 1.485 124.292 122.820 -0.021 0.000 1.902 247 A HA 0.195 4.516 4.320 0.001 0.000 0.217 247 A C 2.637 180.278 177.584 0.096 0.000 1.181 247 A CA 1.766 53.840 52.037 0.063 0.000 0.623 247 A CB -1.089 17.999 19.000 0.146 0.000 0.818 247 A HN 0.497 nan 8.150 nan 0.000 0.443 248 A N -0.649 122.179 122.820 0.013 0.000 1.898 248 A HA 0.011 4.332 4.320 0.001 0.000 0.216 248 A C 2.091 179.462 177.584 -0.355 0.000 1.181 248 A CA 1.656 53.691 52.037 -0.004 0.000 0.620 248 A CB -0.648 18.258 19.000 -0.156 0.000 0.819 248 A HN 0.523 nan 8.150 nan 0.000 0.442 249 L N 0.035 121.032 121.223 -0.377 0.000 1.990 249 L HA -0.188 4.153 4.340 0.001 0.000 0.213 249 L C 2.813 179.497 176.870 -0.309 0.000 1.072 249 L CA 2.290 56.897 54.840 -0.388 0.000 0.755 249 L CB -1.144 40.754 42.059 -0.268 0.000 0.889 249 L HN 0.408 nan 8.230 nan 0.000 0.432 250 A N -0.568 122.145 122.820 -0.178 0.000 1.884 250 A HA -0.264 4.056 4.320 0.001 0.000 0.219 250 A C 2.287 179.801 177.584 -0.117 0.000 1.197 250 A CA 2.398 54.365 52.037 -0.117 0.000 0.637 250 A CB -1.056 17.919 19.000 -0.042 0.000 0.827 250 A HN 0.520 nan 8.150 nan 0.000 0.450 251 L N -0.846 120.327 121.223 -0.082 0.000 1.970 251 L HA -0.213 4.128 4.340 0.001 0.000 0.212 251 L C 2.587 179.375 176.870 -0.137 0.000 1.071 251 L CA 1.664 56.488 54.840 -0.026 0.000 0.751 251 L CB -1.043 41.129 42.059 0.188 0.000 0.889 251 L HN 0.277 nan 8.230 nan 0.000 0.432 252 V N 0.192 119.864 119.914 -0.403 0.000 2.250 252 V HA -0.349 3.772 4.120 0.001 0.000 0.250 252 V C 2.600 178.509 176.094 -0.309 0.000 1.060 252 V CA 1.996 64.031 62.300 -0.442 0.000 1.030 252 V CB -0.603 30.832 31.823 -0.645 0.000 0.643 252 V HN 0.450 nan 8.190 nan 0.000 0.445 253 K N -0.307 119.866 120.400 -0.379 0.000 2.152 253 K HA -0.196 4.125 4.320 0.001 0.000 0.206 253 K C 1.822 178.342 176.600 -0.134 0.000 1.048 253 K CA 1.624 57.733 56.287 -0.296 0.000 0.933 253 K CB -0.448 31.873 32.500 -0.298 0.000 0.721 253 K HN 0.577 nan 8.250 nan 0.000 0.447 254 D N 1.270 121.611 120.400 -0.098 0.000 2.097 254 D HA -0.140 4.500 4.640 0.001 0.000 0.195 254 D C 2.034 178.327 176.300 -0.012 0.000 0.989 254 D CA 1.027 55.004 54.000 -0.038 0.000 0.827 254 D CB -0.349 40.442 40.800 -0.014 0.000 0.966 254 D HN 0.211 nan 8.370 nan 0.000 0.456 255 I N 1.538 122.105 120.570 -0.005 0.000 2.151 255 I HA -0.284 3.887 4.170 0.001 0.000 0.243 255 I C 2.591 178.724 176.117 0.027 0.000 1.080 255 I CA 1.336 62.655 61.300 0.030 0.000 1.339 255 I CB -0.318 37.724 38.000 0.070 0.000 1.039 255 I HN -0.063 nan 8.210 nan 0.000 0.409 256 A N -0.204 122.621 122.820 0.009 0.000 1.929 256 A HA -0.137 4.184 4.320 0.001 0.000 0.216 256 A C 2.434 180.039 177.584 0.033 0.000 1.176 256 A CA 1.765 53.823 52.037 0.034 0.000 0.628 256 A CB -0.591 18.442 19.000 0.054 0.000 0.816 256 A HN 0.362 nan 8.150 nan 0.000 0.444 257 S N -0.659 115.050 115.700 0.016 0.000 2.474 257 S HA -0.105 4.366 4.470 0.001 0.000 0.235 257 S C 1.233 175.850 174.600 0.028 0.000 0.997 257 S CA 1.422 59.634 58.200 0.020 0.000 0.949 257 S CB -0.198 63.006 63.200 0.006 0.000 0.766 257 S HN 0.706 nan 8.310 nan 0.000 0.517 258 D N 0.590 121.009 120.400 0.031 0.000 2.440 258 D HA 0.235 4.876 4.640 0.001 0.000 0.216 258 D C 0.761 177.093 176.300 0.053 0.000 1.150 258 D CA -0.130 53.892 54.000 0.038 0.000 0.832 258 D CB -0.006 40.812 40.800 0.031 0.000 0.992 258 D HN 0.256 nan 8.370 nan 0.000 0.502 259 G N 0.423 109.259 108.800 0.059 0.000 2.614 259 G HA2 0.053 4.014 3.960 0.001 0.000 0.239 259 G HA3 0.053 4.014 3.960 0.001 0.000 0.239 259 G C -0.056 174.911 174.900 0.112 0.000 1.240 259 G CA -0.468 44.680 45.100 0.080 0.000 0.842 259 G HN 0.269 nan 8.290 nan 0.000 0.584 260 E N 0.089 120.390 120.200 0.168 0.000 2.652 260 E HA 0.200 4.551 4.350 0.001 0.000 0.255 260 E C 1.471 178.222 176.600 0.252 0.000 0.952 260 E CA 0.976 57.495 56.400 0.199 0.000 0.947 260 E CB 0.246 30.059 29.700 0.189 0.000 0.912 260 E HN 0.912 nan 8.360 nan 0.000 0.489 261 G N 2.612 111.498 108.800 0.145 0.000 2.219 261 G HA2 -0.389 3.572 3.960 0.001 0.000 0.271 261 G HA3 -0.389 3.572 3.960 0.001 0.000 0.271 261 G C 0.468 175.435 174.900 0.112 0.000 0.991 261 G CA 0.360 45.535 45.100 0.124 0.000 0.685 261 G HN 0.797 nan 8.290 nan 0.000 0.531 262 A N -0.587 122.294 122.820 0.101 0.000 2.462 262 A HA 0.731 5.052 4.320 0.001 0.000 0.243 262 A C 1.365 179.004 177.584 0.092 0.000 1.076 262 A CA 1.100 53.188 52.037 0.084 0.000 0.773 262 A CB 0.738 19.777 19.000 0.064 0.000 1.010 262 A HN 1.713 nan 8.150 nan 0.000 0.493 263 A N 1.851 124.739 122.820 0.114 0.000 2.358 263 A HA 0.372 4.693 4.320 0.001 0.000 0.223 263 A C 0.543 178.157 177.584 0.051 0.000 1.218 263 A CA 0.357 52.444 52.037 0.083 0.000 0.942 263 A CB 0.204 19.254 19.000 0.084 0.000 1.005 263 A HN 0.764 nan 8.150 nan 0.000 0.514 264 K N -0.489 119.947 120.400 0.060 0.000 2.551 264 K HA 0.583 4.904 4.320 0.001 0.000 0.269 264 K C -1.449 175.180 176.600 0.048 0.000 0.949 264 K CA -0.672 55.637 56.287 0.037 0.000 0.849 264 K CB 1.854 34.365 32.500 0.017 0.000 1.411 264 K HN 0.106 nan 8.250 nan 0.000 0.432 265 L N 2.715 123.966 121.223 0.047 0.000 2.312 265 L HA 0.516 4.857 4.340 0.001 0.000 0.281 265 L C -1.115 175.810 176.870 0.091 0.000 1.070 265 L CA -0.816 54.067 54.840 0.072 0.000 0.805 265 L CB 0.624 42.725 42.059 0.070 0.000 1.174 265 L HN 0.573 nan 8.230 nan 0.000 0.434 266 I N 4.351 124.985 120.570 0.108 0.000 2.406 266 I HA 0.346 4.516 4.170 0.001 0.000 0.290 266 I C -0.455 175.739 176.117 0.129 0.000 0.999 266 I CA -0.382 60.987 61.300 0.115 0.000 1.124 266 I CB 1.905 39.962 38.000 0.095 0.000 1.289 266 I HN 0.600 nan 8.210 nan 0.000 0.441 267 E N 5.912 126.184 120.200 0.120 0.000 2.158 267 E HA 0.588 4.939 4.350 0.001 0.000 0.271 267 E C -1.657 174.922 176.600 -0.036 0.000 0.911 267 E CA -0.634 55.785 56.400 0.032 0.000 0.767 267 E CB 1.706 31.481 29.700 0.124 0.000 1.120 267 E HN 0.383 nan 8.360 nan 0.000 0.405 268 V N 5.104 124.936 119.914 -0.137 0.000 2.407 268 V HA 0.265 4.386 4.120 0.001 0.000 0.291 268 V C -0.633 175.391 176.094 -0.116 0.000 1.018 268 V CA -0.740 61.504 62.300 -0.094 0.000 0.842 268 V CB 1.463 33.244 31.823 -0.070 0.000 0.996 268 V HN 0.732 nan 8.190 nan 0.000 0.426 269 Q N 3.659 123.408 119.800 -0.086 0.000 2.381 269 Q HA 0.565 4.906 4.340 0.001 0.000 0.263 269 Q C -1.123 174.845 176.000 -0.053 0.000 1.030 269 Q CA -0.469 55.290 55.803 -0.073 0.000 0.772 269 Q CB 2.638 31.338 28.738 -0.064 0.000 1.232 269 Q HN 0.568 nan 8.270 nan 0.000 0.476 270 V N 3.061 122.960 119.914 -0.026 0.000 2.370 270 V HA 0.437 4.558 4.120 0.001 0.000 0.283 270 V C 0.153 176.245 176.094 -0.004 0.000 1.023 270 V CA -0.278 62.014 62.300 -0.014 0.000 0.857 270 V CB 1.541 33.367 31.823 0.005 0.000 0.985 270 V HN 0.849 nan 8.190 nan 0.000 0.443 271 T N 0.720 115.264 114.554 -0.017 0.000 2.924 271 T HA 0.726 5.077 4.350 0.001 0.000 0.291 271 T C 0.660 175.353 174.700 -0.013 0.000 1.045 271 T CA -0.066 62.025 62.100 -0.015 0.000 1.015 271 T CB 1.841 70.693 68.868 -0.027 0.000 1.103 271 T HN 1.621 nan 8.240 nan 0.000 0.496 272 G N -0.064 108.731 108.800 -0.009 0.000 2.131 272 G HA2 0.179 4.140 3.960 0.001 0.000 0.223 272 G HA3 0.179 4.140 3.960 0.001 0.000 0.223 272 G C 0.264 175.161 174.900 -0.005 0.000 0.990 272 G CA -0.031 45.062 45.100 -0.010 0.000 0.671 272 G HN 1.385 nan 8.290 nan 0.000 0.521 273 A N 0.114 122.935 122.820 0.002 0.000 2.287 273 A HA 0.755 5.076 4.320 0.001 0.000 0.273 273 A C 1.630 179.217 177.584 0.004 0.000 1.091 273 A CA 0.596 52.635 52.037 0.003 0.000 0.817 273 A CB 0.290 19.297 19.000 0.012 0.000 1.069 273 A HN 0.959 nan 8.150 nan 0.000 0.492 274 R N 0.158 120.659 120.500 0.002 0.000 2.152 274 R HA -0.063 4.278 4.340 0.001 0.000 0.232 274 R C -0.368 175.936 176.300 0.007 0.000 1.117 274 R CA 1.616 57.717 56.100 0.002 0.000 0.981 274 R CB -0.305 29.995 30.300 -0.000 0.000 0.870 274 R HN 0.825 nan 8.270 nan 0.000 0.451 275 D N -1.154 119.254 120.400 0.013 0.000 2.622 275 D HA 0.052 4.693 4.640 0.001 0.000 0.255 275 D C -0.770 175.554 176.300 0.040 0.000 1.246 275 D CA -0.598 53.415 54.000 0.022 0.000 0.795 275 D CB 0.960 41.769 40.800 0.014 0.000 1.369 275 D HN -0.267 nan 8.370 nan 0.000 0.425 276 D N 0.475 120.917 120.400 0.071 0.000 2.144 276 D HA 0.001 4.642 4.640 0.001 0.000 0.200 276 D C 1.978 178.332 176.300 0.089 0.000 0.978 276 D CA 1.869 55.960 54.000 0.151 0.000 0.833 276 D CB -0.363 40.575 40.800 0.229 0.000 0.961 276 D HN 0.540 nan 8.370 nan 0.000 0.470 277 A N 0.779 123.607 122.820 0.014 0.000 1.908 277 A HA -0.275 4.046 4.320 0.001 0.000 0.218 277 A C 2.131 179.665 177.584 -0.083 0.000 1.181 277 A CA 1.896 53.890 52.037 -0.072 0.000 0.627 277 A CB -0.777 18.197 19.000 -0.044 0.000 0.818 277 A HN 0.254 nan 8.150 nan 0.000 0.445 278 Q N -0.700 119.077 119.800 -0.038 0.000 2.096 278 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 278 Q C 2.183 178.160 176.000 -0.039 0.000 0.982 278 Q CA 1.648 57.430 55.803 -0.036 0.000 0.850 278 Q CB -0.349 28.379 28.738 -0.016 0.000 0.901 278 Q HN 0.637 nan 8.270 nan 0.000 0.422 279 A N 0.932 123.745 122.820 -0.011 0.000 1.972 279 A HA -0.213 4.108 4.320 0.001 0.000 0.219 279 A C 1.961 179.521 177.584 -0.040 0.000 1.169 279 A CA 1.691 53.736 52.037 0.014 0.000 0.635 279 A CB -0.443 18.614 19.000 0.095 0.000 0.810 279 A HN 0.385 nan 8.150 nan 0.000 0.446 280 K N -0.344 119.947 120.400 -0.181 0.000 2.098 280 K HA -0.077 4.244 4.320 0.001 0.000 0.203 280 K C 2.273 178.744 176.600 -0.215 0.000 1.051 280 K CA 0.905 56.974 56.287 -0.365 0.000 0.957 280 K CB -0.222 31.736 32.500 -0.902 0.000 0.738 280 K HN 0.406 nan 8.250 nan 0.000 0.447 281 R N 0.572 120.972 120.500 -0.166 0.000 2.096 281 R HA -0.139 4.202 4.340 0.001 0.000 0.240 281 R C 1.896 178.149 176.300 -0.078 0.000 1.139 281 R CA 1.886 57.922 56.100 -0.106 0.000 0.952 281 R CB -0.305 29.945 30.300 -0.082 0.000 0.854 281 R HN 0.098 nan 8.270 nan 0.000 0.436 282 V N 0.372 120.245 119.914 -0.067 0.000 2.323 282 V HA -0.079 4.042 4.120 0.001 0.000 0.244 282 V C 2.454 178.517 176.094 -0.051 0.000 1.041 282 V CA 1.933 64.203 62.300 -0.050 0.000 1.025 282 V CB -0.856 30.943 31.823 -0.040 0.000 0.656 282 V HN 0.698 nan 8.190 nan 0.000 0.451 283 G N 0.135 108.902 108.800 -0.054 0.000 2.491 283 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 283 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 283 G C 1.649 176.515 174.900 -0.056 0.000 1.180 283 G CA 0.871 45.939 45.100 -0.054 0.000 0.774 283 G HN 0.358 nan 8.290 nan 0.000 0.562 284 K N 0.238 120.597 120.400 -0.068 0.000 2.097 284 K HA -0.041 4.279 4.320 0.001 0.000 0.205 284 K C 2.733 179.308 176.600 -0.042 0.000 1.050 284 K CA 1.445 57.699 56.287 -0.055 0.000 0.938 284 K CB -0.853 31.608 32.500 -0.064 0.000 0.718 284 K HN 0.332 nan 8.250 nan 0.000 0.442 285 T N 1.352 115.880 114.554 -0.043 0.000 2.777 285 T HA -0.073 4.278 4.350 0.001 0.000 0.266 285 T C 2.166 176.850 174.700 -0.026 0.000 1.040 285 T CA 1.178 63.258 62.100 -0.033 0.000 1.141 285 T CB -0.225 68.623 68.868 -0.033 0.000 0.868 285 T HN -0.094 nan 8.240 nan 0.000 0.444 286 V N 1.038 120.935 119.914 -0.027 0.000 2.261 286 V HA -0.090 4.031 4.120 0.001 0.000 0.246 286 V C 2.572 178.662 176.094 -0.007 0.000 1.047 286 V CA 1.352 63.642 62.300 -0.017 0.000 1.015 286 V CB -0.801 31.006 31.823 -0.027 0.000 0.642 286 V HN 0.342 nan 8.190 nan 0.000 0.446 287 V N 0.421 120.326 119.914 -0.014 0.000 3.041 287 V HA -0.044 4.077 4.120 0.001 0.000 0.260 287 V C 1.741 177.827 176.094 -0.012 0.000 1.105 287 V CA 1.699 63.996 62.300 -0.005 0.000 1.125 287 V CB -0.532 31.285 31.823 -0.010 0.000 0.730 287 V HN 0.580 nan 8.190 nan 0.000 0.479 288 N N -0.060 118.629 118.700 -0.020 0.000 2.280 288 N HA 0.125 4.866 4.740 0.001 0.000 0.192 288 N C 0.619 176.113 175.510 -0.027 0.000 1.109 288 N CA 0.300 53.334 53.050 -0.027 0.000 0.855 288 N CB 0.363 38.834 38.487 -0.026 0.000 0.974 288 N HN 0.300 nan 8.380 nan 0.000 0.482 289 S N 1.761 117.451 115.700 -0.017 0.000 2.466 289 S HA 0.137 4.608 4.470 0.001 0.000 0.286 289 S C -1.433 173.157 174.600 -0.017 0.000 1.221 289 S CA -1.248 56.944 58.200 -0.013 0.000 1.091 289 S CB 0.832 64.031 63.200 -0.001 0.000 0.956 289 S HN 0.046 nan 8.310 nan 0.000 0.501 290 P HA -0.114 nan 4.420 nan 0.000 0.217 290 P C 1.146 178.435 177.300 -0.017 0.000 1.148 290 P CA 1.021 64.102 63.100 -0.033 0.000 0.828 290 P CB 0.122 31.803 31.700 -0.031 0.000 0.783 291 L N -1.691 119.528 121.223 -0.006 0.000 2.056 291 L HA -0.141 4.200 4.340 0.001 0.000 0.207 291 L C 2.388 179.272 176.870 0.023 0.000 1.078 291 L CA 1.264 56.106 54.840 0.004 0.000 0.749 291 L CB -1.084 40.976 42.059 0.001 0.000 0.901 291 L HN -0.129 nan 8.230 nan 0.000 0.433 292 V N -0.148 119.787 119.914 0.034 0.000 2.270 292 V HA -0.290 3.831 4.120 0.001 0.000 0.245 292 V C 2.498 178.630 176.094 0.063 0.000 1.043 292 V CA 1.788 64.130 62.300 0.070 0.000 1.014 292 V CB -0.448 31.420 31.823 0.076 0.000 0.645 292 V HN 0.379 nan 8.190 nan 0.000 0.447 293 K N 0.390 120.808 120.400 0.030 0.000 2.044 293 K HA -0.236 4.085 4.320 0.001 0.000 0.210 293 K C 2.246 178.861 176.600 0.026 0.000 1.049 293 K CA 2.287 58.583 56.287 0.014 0.000 0.927 293 K CB -0.686 31.790 32.500 -0.041 0.000 0.713 293 K HN 0.747 nan 8.250 nan 0.000 0.443 294 T N -0.686 113.874 114.554 0.010 0.000 2.746 294 T HA -0.117 4.234 4.350 0.001 0.000 0.267 294 T C 2.118 176.860 174.700 0.069 0.000 1.039 294 T CA 1.151 63.271 62.100 0.032 0.000 1.142 294 T CB -0.501 68.372 68.868 0.007 0.000 0.866 294 T HN 0.205 nan 8.240 nan 0.000 0.444 295 A N 1.228 124.076 122.820 0.047 0.000 1.927 295 A HA -0.062 4.259 4.320 0.001 0.000 0.220 295 A C 2.673 180.274 177.584 0.029 0.000 1.185 295 A CA 2.174 54.229 52.037 0.031 0.000 0.639 295 A CB -1.286 17.738 19.000 0.040 0.000 0.820 295 A HN 0.463 nan 8.150 nan 0.000 0.451 296 V N -1.062 118.889 119.914 0.062 0.000 2.323 296 V HA -0.232 3.889 4.120 0.001 0.000 0.244 296 V C 2.361 178.484 176.094 0.049 0.000 1.041 296 V CA 2.330 64.659 62.300 0.049 0.000 1.025 296 V CB -1.073 30.807 31.823 0.095 0.000 0.656 296 V HN 0.801 nan 8.190 nan 0.000 0.451 297 H N 1.294 120.354 119.070 -0.016 0.000 2.297 297 H HA -0.207 4.350 4.556 0.002 0.000 0.289 297 H C 1.949 177.262 175.328 -0.025 0.000 1.105 297 H CA 2.033 58.071 56.048 -0.017 0.000 1.219 297 H CB -0.528 29.228 29.762 -0.011 0.000 1.351 297 H HN 0.425 nan 8.280 nan 0.000 0.481 298 G N -2.333 106.448 108.800 -0.031 0.000 3.383 298 G HA2 0.142 4.103 3.960 0.001 0.000 0.251 298 G HA3 0.142 4.103 3.960 0.001 0.000 0.251 298 G C 0.388 175.235 174.900 -0.089 0.000 1.203 298 G CA 0.326 45.373 45.100 -0.088 0.000 0.852 298 G HN 0.665 nan 8.290 nan 0.000 0.531 299 C N 0.388 119.629 119.300 -0.098 0.000 4.297 299 C HA -0.147 4.314 4.460 0.001 0.000 0.290 299 C C 0.644 175.556 174.990 -0.129 0.000 1.444 299 C CA 0.051 59.001 59.018 -0.114 0.000 1.982 299 C CB -2.362 25.313 27.740 -0.107 0.000 1.276 299 C HN 0.667 nan 8.230 nan 0.000 0.797 300 D N 1.583 121.910 120.400 -0.123 0.000 2.277 300 D HA 0.364 5.005 4.640 0.001 0.000 0.249 300 D C -1.896 174.256 176.300 -0.247 0.000 1.134 300 D CA -1.599 52.318 54.000 -0.137 0.000 0.863 300 D CB 1.091 41.839 40.800 -0.086 0.000 1.143 300 D HN 0.264 nan 8.370 nan 0.000 0.458 301 P HA 0.181 nan 4.420 nan 0.000 0.232 301 P C -0.472 176.704 177.300 -0.206 0.000 1.814 301 P CA -0.546 62.209 63.100 -0.574 0.000 1.085 301 P CB -0.210 31.226 31.700 -0.440 0.000 1.901 302 N N 2.733 121.376 118.700 -0.096 0.000 2.968 302 N HA 0.009 4.749 4.740 0.001 0.000 0.271 302 N C 1.162 176.863 175.510 0.320 0.000 1.174 302 N CA -0.474 52.596 53.050 0.032 0.000 1.096 302 N CB 0.205 38.684 38.487 -0.014 0.000 1.403 302 N HN 0.464 nan 8.380 nan 0.000 0.522 303 W N 2.207 123.742 121.300 0.393 0.000 2.465 303 W HA 0.028 4.688 4.660 0.001 0.000 0.268 303 W C 1.067 177.639 176.519 0.089 0.000 1.242 303 W CA 0.482 58.019 57.345 0.320 0.000 1.248 303 W CB -0.784 28.852 29.460 0.294 0.000 1.118 303 W HN 0.264 nan 8.180 nan 0.000 0.587 304 G N 1.720 110.429 108.800 -0.152 0.000 2.422 304 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 304 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 304 G C 1.836 176.718 174.900 -0.031 0.000 1.146 304 G CA 0.813 45.789 45.100 -0.206 0.000 0.769 304 G HN 0.235 nan 8.290 nan 0.000 0.547 305 R N -0.394 120.108 120.500 0.003 0.000 2.092 305 R HA 0.026 4.367 4.340 0.001 0.000 0.231 305 R C 2.605 178.939 176.300 0.058 0.000 1.119 305 R CA 0.912 57.029 56.100 0.028 0.000 0.970 305 R CB -0.344 29.979 30.300 0.038 0.000 0.864 305 R HN 0.315 nan 8.270 nan 0.000 0.440 306 V N 0.816 120.798 119.914 0.113 0.000 2.453 306 V HA -0.166 3.955 4.120 0.001 0.000 0.247 306 V C 2.403 178.505 176.094 0.014 0.000 1.048 306 V CA 1.751 64.089 62.300 0.064 0.000 1.049 306 V CB -0.468 31.378 31.823 0.038 0.000 0.672 306 V HN 0.359 nan 8.190 nan 0.000 0.457 307 A N -0.001 122.843 122.820 0.040 0.000 1.908 307 A HA -0.273 4.048 4.320 0.001 0.000 0.218 307 A C 2.269 179.830 177.584 -0.038 0.000 1.181 307 A CA 2.325 54.335 52.037 -0.045 0.000 0.627 307 A CB -0.554 18.438 19.000 -0.012 0.000 0.818 307 A HN 0.440 nan 8.150 nan 0.000 0.445 308 M N 0.153 119.745 119.600 -0.013 0.000 2.132 308 M HA -0.100 4.380 4.480 0.001 0.000 0.263 308 M C 2.225 178.515 176.300 -0.017 0.000 1.065 308 M CA 2.139 57.430 55.300 -0.016 0.000 1.122 308 M CB -1.119 31.473 32.600 -0.013 0.000 1.365 308 M HN 0.395 nan 8.290 nan 0.000 0.411 309 A N 1.140 123.953 122.820 -0.012 0.000 1.865 309 A HA -0.189 4.132 4.320 0.001 0.000 0.217 309 A C 2.155 179.724 177.584 -0.025 0.000 1.191 309 A CA 2.086 54.114 52.037 -0.015 0.000 0.623 309 A CB -1.110 17.886 19.000 -0.008 0.000 0.826 309 A HN 0.615 nan 8.150 nan 0.000 0.444 310 I N -0.082 120.467 120.570 -0.034 0.000 2.151 310 I HA -0.265 3.906 4.170 0.001 0.000 0.243 310 I C 2.692 178.789 176.117 -0.034 0.000 1.080 310 I CA 1.306 62.582 61.300 -0.041 0.000 1.339 310 I CB -0.787 37.179 38.000 -0.058 0.000 1.039 310 I HN 0.395 nan 8.210 nan 0.000 0.409 311 G N 1.159 109.938 108.800 -0.034 0.000 2.485 311 G HA2 -0.257 3.704 3.960 0.001 0.000 0.221 311 G HA3 -0.257 3.704 3.960 0.001 0.000 0.221 311 G C 1.586 176.475 174.900 -0.018 0.000 1.115 311 G CA 0.650 45.736 45.100 -0.024 0.000 0.751 311 G HN 0.422 nan 8.290 nan 0.000 0.567 312 K N -0.590 119.798 120.400 -0.019 0.000 2.519 312 K HA 0.007 4.328 4.320 0.001 0.000 0.196 312 K C 0.551 177.141 176.600 -0.018 0.000 1.041 312 K CA 0.103 56.380 56.287 -0.016 0.000 0.954 312 K CB -0.134 32.356 32.500 -0.016 0.000 0.774 312 K HN 0.201 nan 8.250 nan 0.000 0.480 313 C N 2.806 122.094 119.300 -0.020 0.000 2.861 313 C HA 0.098 4.559 4.460 0.001 0.000 0.542 313 C C 1.748 176.728 174.990 -0.016 0.000 1.074 313 C CA -0.494 58.512 59.018 -0.021 0.000 1.232 313 C CB -1.728 25.997 27.740 -0.025 0.000 1.433 313 C HN 0.453 nan 8.230 nan 0.000 0.606 314 S N -0.303 115.389 115.700 -0.013 0.000 2.447 314 S HA -0.118 4.353 4.470 0.001 0.000 0.233 314 S C 1.086 175.681 174.600 -0.009 0.000 1.006 314 S CA 1.075 59.269 58.200 -0.010 0.000 0.957 314 S CB -0.082 63.113 63.200 -0.008 0.000 0.773 314 S HN 0.663 nan 8.310 nan 0.000 0.507 315 D N 1.920 122.313 120.400 -0.011 0.000 2.349 315 D HA 0.105 4.746 4.640 0.001 0.000 0.215 315 D C -0.652 175.642 176.300 -0.010 0.000 1.016 315 D CA 0.495 54.489 54.000 -0.010 0.000 0.870 315 D CB -0.115 40.678 40.800 -0.011 0.000 0.917 315 D HN 0.501 nan 8.370 nan 0.000 0.524 316 D N -0.550 119.844 120.400 -0.011 0.000 2.540 316 D HA 0.034 4.675 4.640 0.001 0.000 0.251 316 D C 1.092 177.387 176.300 -0.008 0.000 1.159 316 D CA -0.021 53.973 54.000 -0.011 0.000 0.974 316 D CB 0.851 41.642 40.800 -0.014 0.000 0.996 316 D HN -0.095 nan 8.370 nan 0.000 0.512 317 T N -2.083 112.467 114.554 -0.006 0.000 3.148 317 T HA -0.113 4.238 4.350 0.001 0.000 0.253 317 T C 1.027 175.726 174.700 -0.002 0.000 1.134 317 T CA 0.003 62.101 62.100 -0.003 0.000 1.051 317 T CB -0.035 68.832 68.868 -0.002 0.000 0.959 317 T HN 0.149 nan 8.240 nan 0.000 0.525 318 D N 0.750 121.148 120.400 -0.003 0.000 2.340 318 D HA 0.098 4.739 4.640 0.001 0.000 0.220 318 D C 0.425 176.724 176.300 -0.002 0.000 1.039 318 D CA -0.382 53.617 54.000 -0.002 0.000 0.866 318 D CB -0.646 40.152 40.800 -0.003 0.000 0.913 318 D HN 0.497 nan 8.370 nan 0.000 0.523 319 I N 1.418 121.987 120.570 -0.003 0.000 2.421 319 I HA 0.063 4.233 4.170 0.001 0.000 0.291 319 I C 0.092 176.212 176.117 0.005 0.000 1.089 319 I CA -0.067 61.232 61.300 -0.002 0.000 1.354 319 I CB 0.360 38.356 38.000 -0.008 0.000 1.413 319 I HN -0.113 nan 8.210 nan 0.000 0.513 320 D N 6.378 126.785 120.400 0.012 0.000 2.349 320 D HA 0.102 4.743 4.640 0.001 0.000 0.232 320 D C 0.965 177.291 176.300 0.044 0.000 1.071 320 D CA -0.461 53.553 54.000 0.023 0.000 0.832 320 D CB 1.435 42.247 40.800 0.019 0.000 1.086 320 D HN 0.591 nan 8.370 nan 0.000 0.504 321 Q N 2.454 122.288 119.800 0.057 0.000 2.291 321 Q HA -0.115 4.226 4.340 0.001 0.000 0.205 321 Q C 0.607 176.720 176.000 0.187 0.000 0.970 321 Q CA 1.174 57.039 55.803 0.103 0.000 0.876 321 Q CB 0.093 28.882 28.738 0.086 0.000 0.935 321 Q HN 0.510 nan 8.270 nan 0.000 0.455 322 E N 1.140 121.403 120.200 0.106 0.000 2.230 322 E HA -0.027 4.324 4.350 0.001 0.000 0.192 322 E C 1.861 178.477 176.600 0.027 0.000 0.987 322 E CA 0.376 56.817 56.400 0.069 0.000 0.841 322 E CB 0.049 29.767 29.700 0.031 0.000 0.783 322 E HN 0.419 nan 8.360 nan 0.000 0.481 323 R N 0.948 121.468 120.500 0.033 0.000 2.240 323 R HA 0.105 4.446 4.340 0.001 0.000 0.203 323 R C 0.671 176.983 176.300 0.020 0.000 1.011 323 R CA -0.003 56.102 56.100 0.007 0.000 1.007 323 R CB 0.279 30.582 30.300 0.004 0.000 0.911 323 R HN -0.072 nan 8.270 nan 0.000 0.468 324 V N 2.188 122.153 119.914 0.085 0.000 2.614 324 V HA 0.035 4.156 4.120 0.001 0.000 0.291 324 V C 0.692 176.866 176.094 0.133 0.000 1.049 324 V CA 0.085 62.445 62.300 0.101 0.000 1.038 324 V CB 1.417 33.314 31.823 0.123 0.000 0.980 324 V HN 0.334 nan 8.190 nan 0.000 0.481 325 T N 4.327 118.909 114.554 0.046 0.000 2.950 325 T HA 0.797 5.148 4.350 0.001 0.000 0.288 325 T C -0.735 173.968 174.700 0.006 0.000 1.035 325 T CA -0.705 61.404 62.100 0.015 0.000 1.028 325 T CB 1.685 70.514 68.868 -0.065 0.000 1.109 325 T HN 0.381 nan 8.240 nan 0.000 0.514 326 I N 1.638 122.180 120.570 -0.045 0.000 2.644 326 I HA 0.491 4.662 4.170 0.001 0.000 0.291 326 I C -0.538 175.445 176.117 -0.223 0.000 1.180 326 I CA -1.023 60.182 61.300 -0.159 0.000 1.040 326 I CB 2.348 40.234 38.000 -0.189 0.000 1.255 326 I HN 0.873 nan 8.210 nan 0.000 0.422 327 R N 4.334 124.666 120.500 -0.279 0.000 2.740 327 R HA 0.694 5.035 4.340 0.001 0.000 0.273 327 R C -2.164 173.944 176.300 -0.320 0.000 0.998 327 R CA -0.738 55.232 56.100 -0.217 0.000 0.900 327 R CB 2.033 32.258 30.300 -0.125 0.000 1.223 327 R HN 0.232 nan 8.270 nan 0.000 0.466 328 F N 1.153 121.090 119.950 -0.022 0.000 2.444 328 F HA 0.513 5.041 4.527 0.002 0.000 0.342 328 F C 1.394 177.040 175.800 -0.257 0.000 1.121 328 F CA 0.820 58.803 58.000 -0.027 0.000 0.997 328 F CB 1.907 40.969 39.000 0.102 0.000 1.130 328 F HN 1.045 nan 8.300 nan 0.000 0.454 329 G N 2.843 111.402 108.800 -0.401 0.000 2.629 329 G HA2 -0.311 3.650 3.960 0.001 0.000 0.313 329 G HA3 -0.311 3.650 3.960 0.001 0.000 0.313 329 G C 0.955 175.704 174.900 -0.252 0.000 1.217 329 G CA 0.558 45.238 45.100 -0.700 0.000 0.994 329 G HN 0.544 nan 8.290 nan 0.000 0.549 330 E N -0.159 119.934 120.200 -0.178 0.000 2.476 330 E HA 0.268 4.619 4.350 0.001 0.000 0.199 330 E C 0.660 177.228 176.600 -0.053 0.000 1.021 330 E CA 0.233 56.582 56.400 -0.085 0.000 0.907 330 E CB 0.729 30.396 29.700 -0.055 0.000 0.974 330 E HN 0.259 nan 8.360 nan 0.000 0.489 331 V N 2.485 122.378 119.914 -0.034 0.000 2.364 331 V HA 0.084 4.205 4.120 0.001 0.000 0.272 331 V C 0.331 176.423 176.094 -0.004 0.000 1.036 331 V CA -0.516 61.783 62.300 -0.001 0.000 0.880 331 V CB 1.239 33.089 31.823 0.046 0.000 0.991 331 V HN 0.072 nan 8.190 nan 0.000 0.460 332 E N 3.579 123.756 120.200 -0.039 0.000 2.392 332 E HA 0.172 4.523 4.350 0.001 0.000 0.264 332 E C 0.357 176.913 176.600 -0.073 0.000 1.024 332 E CA -0.050 56.304 56.400 -0.078 0.000 0.903 332 E CB 1.132 30.772 29.700 -0.101 0.000 0.963 332 E HN 0.546 nan 8.360 nan 0.000 0.432 333 V N 2.586 122.419 119.914 -0.135 0.000 3.480 333 V HA 0.207 4.328 4.120 0.001 0.000 0.263 333 V C -0.376 175.381 176.094 -0.561 0.000 1.442 333 V CA -0.430 61.774 62.300 -0.160 0.000 1.053 333 V CB -0.194 31.663 31.823 0.057 0.000 0.846 333 V HN 0.642 nan 8.190 nan 0.000 0.440 334 Y N 2.306 122.182 120.300 -0.707 0.000 2.346 334 Y HA 0.768 5.319 4.550 0.001 0.000 0.332 334 Y C -3.140 172.500 175.900 -0.434 0.000 0.985 334 Y CA -2.838 54.748 58.100 -0.856 0.000 1.112 334 Y CB 2.521 40.329 38.460 -1.086 0.000 1.170 334 Y HN -0.031 nan 8.280 nan 0.000 0.447 335 P HA 0.082 nan 4.420 nan 0.000 0.265 335 P C -2.410 174.598 177.300 -0.487 0.000 1.193 335 P CA -0.442 62.103 63.100 -0.926 0.000 0.765 335 P CB 0.145 31.486 31.700 -0.598 0.000 0.823 345 D N -0.273 120.138 120.400 0.018 0.000 2.133 345 D HA 0.155 4.796 4.640 0.001 0.000 0.195 345 D C 2.440 178.752 176.300 0.020 0.000 0.997 345 D CA 3.972 57.984 54.000 0.019 0.000 0.840 345 D CB -1.069 39.740 40.800 0.015 0.000 0.947 345 D HN 1.434 nan 8.370 nan 0.000 0.452 346 A N -0.016 122.814 122.820 0.016 0.000 1.929 346 A HA -0.137 4.183 4.320 0.001 0.000 0.221 346 A C 2.360 179.957 177.584 0.022 0.000 1.211 346 A CA 2.001 54.047 52.037 0.016 0.000 0.657 346 A CB -0.482 18.525 19.000 0.012 0.000 0.827 346 A HN 0.553 nan 8.150 nan 0.000 0.462 347 L N -2.075 119.162 121.223 0.024 0.000 2.202 347 L HA -0.077 4.264 4.340 0.001 0.000 0.205 347 L C 3.321 180.219 176.870 0.046 0.000 1.083 347 L CA 1.272 56.131 54.840 0.032 0.000 0.790 347 L CB -1.269 40.807 42.059 0.027 0.000 0.942 347 L HN 0.611 nan 8.230 nan 0.000 0.452 348 R N 0.758 121.284 120.500 0.043 0.000 2.073 348 R HA -0.052 4.289 4.340 0.001 0.000 0.234 348 R C 2.278 178.603 176.300 0.042 0.000 1.134 348 R CA 1.678 57.807 56.100 0.049 0.000 0.952 348 R CB -1.461 28.865 30.300 0.043 0.000 0.850 348 R HN 0.449 nan 8.270 nan 0.000 0.433 349 A N 0.550 123.390 122.820 0.033 0.000 1.968 349 A HA 0.351 4.672 4.320 0.001 0.000 0.217 349 A C 2.807 180.414 177.584 0.039 0.000 1.169 349 A CA 1.523 53.578 52.037 0.029 0.000 0.638 349 A CB -0.719 18.294 19.000 0.022 0.000 0.812 349 A HN 0.967 nan 8.150 nan 0.000 0.446 350 A N -0.354 122.493 122.820 0.044 0.000 1.892 350 A HA -0.112 4.209 4.320 0.001 0.000 0.218 350 A C 2.247 179.882 177.584 0.086 0.000 1.188 350 A CA 2.124 54.194 52.037 0.055 0.000 0.631 350 A CB -0.947 18.078 19.000 0.042 0.000 0.822 350 A HN 0.392 nan 8.150 nan 0.000 0.447 351 V N -0.529 119.436 119.914 0.086 0.000 2.283 351 V HA -0.154 3.966 4.120 0.001 0.000 0.243 351 V C 3.041 179.182 176.094 0.079 0.000 1.039 351 V CA 1.722 64.089 62.300 0.112 0.000 1.016 351 V CB -1.288 30.601 31.823 0.110 0.000 0.650 351 V HN 0.661 nan 8.190 nan 0.000 0.449 352 A N -0.008 122.835 122.820 0.038 0.000 1.859 352 A HA -0.288 4.033 4.320 0.001 0.000 0.218 352 A C 2.089 179.683 177.584 0.016 0.000 1.209 352 A CA 2.137 54.178 52.037 0.007 0.000 0.639 352 A CB -0.700 18.302 19.000 0.004 0.000 0.835 352 A HN 0.504 nan 8.150 nan 0.000 0.450 353 E N -1.066 119.155 120.200 0.034 0.000 2.333 353 E HA -0.176 4.175 4.350 0.001 0.000 0.198 353 E C 1.624 178.254 176.600 0.050 0.000 1.007 353 E CA 1.374 57.792 56.400 0.030 0.000 0.845 353 E CB -0.491 29.231 29.700 0.038 0.000 0.766 353 E HN 0.920 nan 8.360 nan 0.000 0.507 354 H N 0.070 119.145 119.070 0.009 0.000 2.307 354 H HA 0.005 4.562 4.556 0.001 0.000 0.303 354 H C 1.744 177.081 175.328 0.015 0.000 1.073 354 H CA 1.187 57.251 56.048 0.026 0.000 1.338 354 H CB -0.153 29.645 29.762 0.059 0.000 1.389 354 H HN 0.020 nan 8.280 nan 0.000 0.503 355 L N 0.487 121.637 121.223 -0.121 0.000 2.551 355 L HA 0.037 4.378 4.340 0.001 0.000 0.228 355 L C 2.167 178.946 176.870 -0.151 0.000 1.153 355 L CA 0.833 55.564 54.840 -0.181 0.000 0.851 355 L CB -0.200 41.780 42.059 -0.131 0.000 0.959 355 L HN 0.245 nan 8.230 nan 0.000 0.451 356 R N -0.418 120.012 120.500 -0.116 0.000 2.275 356 R HA 0.098 4.439 4.340 0.001 0.000 0.199 356 R C 1.317 177.560 176.300 -0.096 0.000 0.989 356 R CA 0.449 56.494 56.100 -0.091 0.000 1.016 356 R CB -0.225 30.040 30.300 -0.058 0.000 0.918 356 R HN 0.380 nan 8.270 nan 0.000 0.473 357 G N 1.249 109.969 108.800 -0.133 0.000 2.588 357 G HA2 -0.033 3.928 3.960 0.001 0.000 0.278 357 G HA3 -0.033 3.928 3.960 0.001 0.000 0.278 357 G C 0.108 174.947 174.900 -0.101 0.000 1.307 357 G CA -0.160 44.871 45.100 -0.115 0.000 1.016 357 G HN 0.217 nan 8.290 nan 0.000 0.503 358 D N -2.188 118.172 120.400 -0.065 0.000 2.398 358 D HA 0.092 4.733 4.640 0.001 0.000 0.210 358 D C 0.255 176.544 176.300 -0.018 0.000 1.094 358 D CA 0.082 54.063 54.000 -0.032 0.000 0.839 358 D CB 0.511 41.302 40.800 -0.015 0.000 0.963 358 D HN 0.413 nan 8.370 nan 0.000 0.506 359 E N 0.143 120.319 120.200 -0.039 0.000 2.361 359 E HA 0.388 4.739 4.350 0.001 0.000 0.270 359 E C -1.589 174.993 176.600 -0.031 0.000 0.911 359 E CA -0.597 55.806 56.400 0.005 0.000 0.818 359 E CB 2.585 32.307 29.700 0.036 0.000 1.332 359 E HN -0.127 nan 8.360 nan 0.000 0.402 360 V N 3.474 123.404 119.914 0.026 0.000 2.495 360 V HA 0.395 4.516 4.120 0.001 0.000 0.298 360 V C -0.258 176.027 176.094 0.318 0.000 1.031 360 V CA -0.800 61.558 62.300 0.097 0.000 0.871 360 V CB 1.862 33.721 31.823 0.059 0.000 0.988 360 V HN 0.379 nan 8.190 nan 0.000 0.432 361 V N 6.296 126.532 119.914 0.537 0.000 2.398 361 V HA 0.514 4.635 4.120 0.001 0.000 0.286 361 V C -0.181 176.019 176.094 0.177 0.000 1.026 361 V CA -0.397 62.047 62.300 0.241 0.000 0.868 361 V CB 1.703 33.592 31.823 0.110 0.000 0.982 361 V HN 0.681 nan 8.190 nan 0.000 0.443 362 I N 4.348 124.953 120.570 0.058 0.000 2.405 362 I HA 0.453 4.623 4.170 0.001 0.000 0.280 362 I C 0.853 176.896 176.117 -0.123 0.000 1.027 362 I CA -0.168 61.075 61.300 -0.095 0.000 1.161 362 I CB 1.432 39.373 38.000 -0.097 0.000 1.300 362 I HN 0.746 nan 8.210 nan 0.000 0.463 363 G N 7.373 116.086 108.800 -0.144 0.000 2.353 363 G HA2 0.689 4.649 3.960 0.001 0.000 0.284 363 G HA3 0.689 4.649 3.960 0.001 0.000 0.284 363 G C -0.587 174.235 174.900 -0.130 0.000 1.172 363 G CA -0.259 44.773 45.100 -0.113 0.000 0.854 363 G HN 0.508 nan 8.290 nan 0.000 0.485 364 I N 1.881 122.393 120.570 -0.097 0.000 2.499 364 I HA 0.279 4.450 4.170 0.001 0.000 0.288 364 I C -1.127 174.955 176.117 -0.058 0.000 1.048 364 I CA -0.756 60.492 61.300 -0.087 0.000 1.062 364 I CB 2.482 40.432 38.000 -0.083 0.000 1.238 364 I HN 0.354 nan 8.210 nan 0.000 0.426 365 D N 6.569 126.940 120.400 -0.048 0.000 2.375 365 D HA 0.379 5.020 4.640 0.001 0.000 0.247 365 D C 0.167 176.455 176.300 -0.020 0.000 1.061 365 D CA -0.397 53.582 54.000 -0.034 0.000 0.834 365 D CB 2.239 43.017 40.800 -0.038 0.000 1.247 365 D HN 0.478 nan 8.370 nan 0.000 0.489 366 L N 2.635 123.849 121.223 -0.016 0.000 2.556 366 L HA 0.248 4.589 4.340 0.001 0.000 0.226 366 L C 1.229 178.095 176.870 -0.007 0.000 1.089 366 L CA 0.152 54.987 54.840 -0.009 0.000 0.864 366 L CB -0.112 41.941 42.059 -0.010 0.000 1.067 366 L HN 0.659 nan 8.230 nan 0.000 0.477 367 A N 0.592 123.405 122.820 -0.011 0.000 2.800 367 A HA -0.208 4.112 4.320 0.001 0.000 0.292 367 A C 0.820 178.399 177.584 -0.009 0.000 1.474 367 A CA 1.104 53.134 52.037 -0.012 0.000 0.744 367 A CB -2.098 16.895 19.000 -0.013 0.000 1.044 367 A HN 0.460 nan 8.150 nan 0.000 0.489 368 I N -2.794 117.771 120.570 -0.007 0.000 3.873 368 I HA 0.557 4.727 4.170 0.001 0.000 0.284 368 I C 1.337 177.451 176.117 -0.006 0.000 1.186 368 I CA 0.954 62.250 61.300 -0.006 0.000 1.362 368 I CB 0.414 38.411 38.000 -0.004 0.000 1.432 368 I HN 0.899 nan 8.210 nan 0.000 0.454 369 A N 0.035 122.852 122.820 -0.005 0.000 5.810 369 A HA 0.498 4.819 4.320 0.001 0.000 0.151 369 A C 0.008 177.589 177.584 -0.005 0.000 0.903 369 A CA 0.479 52.514 52.037 -0.005 0.000 1.207 369 A CB -0.773 18.226 19.000 -0.002 0.000 2.339 369 A HN 0.050 nan 8.150 nan 0.000 1.102 370 D N -0.125 120.274 120.400 -0.002 0.000 2.407 370 D HA 0.454 5.095 4.640 0.001 0.000 0.208 370 D C 1.046 177.348 176.300 0.002 0.000 1.083 370 D CA 0.827 54.825 54.000 -0.003 0.000 0.844 370 D CB -0.063 40.735 40.800 -0.005 0.000 0.967 370 D HN 1.368 nan 8.370 nan 0.000 0.506 371 G N -0.220 108.586 108.800 0.010 0.000 2.321 371 G HA2 0.514 4.475 3.960 0.001 0.000 0.237 371 G HA3 0.514 4.475 3.960 0.001 0.000 0.237 371 G C 0.096 175.016 174.900 0.033 0.000 1.282 371 G CA 0.793 45.909 45.100 0.027 0.000 0.886 371 G HN 1.187 nan 8.290 nan 0.000 0.528 372 A N 1.103 123.958 122.820 0.059 0.000 2.574 372 A HA 0.825 5.146 4.320 0.001 0.000 0.297 372 A C -1.460 176.195 177.584 0.118 0.000 1.062 372 A CA -0.569 51.498 52.037 0.050 0.000 0.686 372 A CB 1.555 20.547 19.000 -0.013 0.000 1.285 372 A HN 1.144 nan 8.150 nan 0.000 0.403 373 F N 0.104 120.026 119.950 -0.046 0.000 2.680 373 F HA 0.491 5.018 4.527 0.001 0.000 0.315 373 F C -0.363 175.382 175.800 -0.092 0.000 1.099 373 F CA 0.217 58.184 58.000 -0.054 0.000 1.033 373 F CB 1.997 40.968 39.000 -0.047 0.000 1.285 373 F HN 0.585 nan 8.300 nan 0.000 0.457 374 T N 4.646 119.218 114.554 0.029 0.000 2.855 374 T HA 0.792 5.143 4.350 0.001 0.000 0.281 374 T C -0.968 173.692 174.700 -0.067 0.000 1.007 374 T CA -0.597 61.454 62.100 -0.083 0.000 1.009 374 T CB 1.557 70.284 68.868 -0.234 0.000 0.983 374 T HN 0.513 nan 8.240 nan 0.000 0.455 375 V N 0.792 120.527 119.914 -0.300 0.000 3.078 375 V HA 0.772 4.893 4.120 0.001 0.000 0.311 375 V C -1.777 174.026 176.094 -0.484 0.000 1.138 375 V CA -1.294 60.870 62.300 -0.227 0.000 1.007 375 V CB 1.441 33.232 31.823 -0.054 0.000 1.045 375 V HN 0.840 nan 8.190 nan 0.000 0.432 376 Y N 0.249 120.567 120.300 0.030 0.000 2.536 376 Y HA 0.977 5.528 4.550 0.001 0.000 0.347 376 Y C 0.646 176.552 175.900 0.009 0.000 1.000 376 Y CA 0.029 58.138 58.100 0.014 0.000 1.051 376 Y CB 2.665 41.120 38.460 -0.008 0.000 1.259 376 Y HN 1.202 nan 8.280 nan 0.000 0.468 377 G N -0.537 108.359 108.800 0.160 0.000 2.490 377 G HA2 0.546 4.507 3.960 0.001 0.000 0.308 377 G HA3 0.546 4.507 3.960 0.001 0.000 0.308 377 G C -1.615 173.327 174.900 0.070 0.000 1.286 377 G CA -0.336 44.812 45.100 0.081 0.000 0.825 377 G HN 1.184 nan 8.290 nan 0.000 0.479 378 C N -0.532 118.787 119.300 0.032 0.000 3.288 378 C HA 0.806 5.267 4.460 0.001 0.000 0.318 378 C C -0.583 174.411 174.990 0.008 0.000 1.356 378 C CA -0.523 58.514 59.018 0.032 0.000 1.359 378 C CB 1.235 28.992 27.740 0.027 0.000 1.688 378 C HN 1.119 nan 8.230 nan 0.000 0.467 379 D N 0.744 121.165 120.400 0.035 0.000 2.361 379 D HA 0.387 5.028 4.640 0.001 0.000 0.239 379 D C -0.527 175.740 176.300 -0.056 0.000 1.200 379 D CA -0.223 53.796 54.000 0.033 0.000 0.915 379 D CB 0.576 41.453 40.800 0.127 0.000 1.170 379 D HN 0.682 nan 8.370 nan 0.000 0.444 380 L N 1.123 122.269 121.223 -0.128 0.000 2.282 380 L HA 0.498 4.839 4.340 0.001 0.000 0.288 380 L C -0.062 176.567 176.870 -0.403 0.000 1.033 380 L CA 0.015 54.711 54.840 -0.241 0.000 0.807 380 L CB 0.975 42.913 42.059 -0.202 0.000 1.209 380 L HN 0.795 nan 8.230 nan 0.000 0.423 381 T N -0.074 114.276 114.554 -0.341 0.000 2.907 381 T HA 0.431 4.782 4.350 0.001 0.000 0.290 381 T C 0.672 175.276 174.700 -0.160 0.000 1.066 381 T CA -0.650 61.142 62.100 -0.513 0.000 1.012 381 T CB 1.140 69.864 68.868 -0.239 0.000 1.184 381 T HN 0.624 nan 8.240 nan 0.000 0.522 382 E N 0.586 120.728 120.200 -0.097 0.000 2.160 382 E HA -0.084 4.267 4.350 0.001 0.000 0.195 382 E C 2.147 178.763 176.600 0.027 0.000 0.991 382 E CA 1.312 57.712 56.400 0.000 0.000 0.810 382 E CB -0.564 29.154 29.700 0.030 0.000 0.742 382 E HN 0.889 nan 8.360 nan 0.000 0.466 383 G N 0.375 109.199 108.800 0.040 0.000 2.422 383 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 383 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 383 G C 1.382 176.303 174.900 0.034 0.000 1.140 383 G CA 0.550 45.675 45.100 0.042 0.000 0.775 383 G HN 0.290 nan 8.290 nan 0.000 0.545 384 Y N 1.210 121.490 120.300 -0.034 0.000 2.145 384 Y HA -0.139 4.411 4.550 0.001 0.000 0.286 384 Y C 2.812 178.697 175.900 -0.026 0.000 1.145 384 Y CA 1.724 59.806 58.100 -0.030 0.000 1.148 384 Y CB -0.142 38.290 38.460 -0.046 0.000 0.981 384 Y HN 0.037 nan 8.280 nan 0.000 0.507 385 V N 0.622 120.575 119.914 0.065 0.000 2.407 385 V HA -0.276 3.845 4.120 0.001 0.000 0.248 385 V C 2.454 178.500 176.094 -0.079 0.000 1.055 385 V CA 2.245 64.543 62.300 -0.003 0.000 1.049 385 V CB -0.677 31.174 31.823 0.047 0.000 0.662 385 V HN 0.317 nan 8.190 nan 0.000 0.455 386 R N -0.474 119.993 120.500 -0.056 0.000 2.057 386 R HA -0.008 4.333 4.340 0.001 0.000 0.229 386 R C 2.389 178.643 176.300 -0.076 0.000 1.136 386 R CA 1.184 57.255 56.100 -0.048 0.000 0.952 386 R CB -0.305 29.984 30.300 -0.019 0.000 0.848 386 R HN 0.386 nan 8.270 nan 0.000 0.430 387 L N 0.996 122.159 121.223 -0.100 0.000 1.997 387 L HA -0.294 4.047 4.340 0.001 0.000 0.216 387 L C 1.839 178.620 176.870 -0.148 0.000 1.074 387 L CA 1.481 56.251 54.840 -0.116 0.000 0.763 387 L CB -0.451 41.523 42.059 -0.142 0.000 0.890 387 L HN 0.316 nan 8.230 nan 0.000 0.434 388 N N -0.865 117.692 118.700 -0.238 0.000 2.467 388 N HA -0.036 4.705 4.740 0.001 0.000 0.184 388 N C 1.858 177.286 175.510 -0.138 0.000 1.106 388 N CA 1.045 53.953 53.050 -0.236 0.000 0.892 388 N CB 0.264 38.492 38.487 -0.431 0.000 0.969 388 N HN 0.411 nan 8.380 nan 0.000 0.454 389 S N 0.821 116.458 115.700 -0.106 0.000 2.421 389 S HA 0.093 4.564 4.470 0.001 0.000 0.224 389 S C 1.247 175.818 174.600 -0.048 0.000 1.035 389 S CA 0.829 58.993 58.200 -0.061 0.000 0.953 389 S CB -0.317 62.857 63.200 -0.044 0.000 0.810 389 S HN 0.420 nan 8.310 nan 0.000 0.497 390 E N 0.000 120.170 120.200 -0.050 0.000 2.725 390 E HA 0.000 4.351 4.350 0.001 0.000 0.291 390 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 390 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440