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 2vzk_1_D DATA FIRST_RESID 182 DATA SEQUENCE LLTFFATDAR LDPAEQDRLF RRVMDRTFNA VSIDTDTSTS DTAVLFANGL DATA SEQUENCE AGEVDAGEFE EALHTAALAL VKDIASDGEG AAKLIEVQVT GARDDAQAKR DATA SEQUENCE VGKTVVNSPL VKTAVHGCDP NWGRVAMAIG KCSDDTDIDQ ERVTIRFGEV DATA SEQUENCE EVYPPKARGD QADDALRAAV AEHLRGDEVV IGIDLAIADG AFTVYGCDLT DATA SEQUENCE EGYVRLNSE 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 182 L HA 0.000 nan 4.340 nan 0.000 0.249 182 L C 0.000 176.798 176.870 -0.119 0.000 1.165 182 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 182 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 183 L N 3.658 124.784 121.223 -0.162 0.000 2.362 183 L HA 0.699 5.039 4.340 0.000 0.000 0.275 183 L C -0.283 176.262 176.870 -0.542 0.000 0.998 183 L CA -0.374 54.269 54.840 -0.329 0.000 0.820 183 L CB 2.088 44.100 42.059 -0.078 0.000 1.270 183 L HN 0.607 nan 8.230 nan 0.000 0.415 184 T N 2.538 116.516 114.554 -0.959 0.000 2.952 184 T HA 0.724 5.075 4.350 0.000 0.000 0.305 184 T C -1.473 172.527 174.700 -1.167 0.000 1.064 184 T CA -0.278 61.257 62.100 -0.942 0.000 1.008 184 T CB 0.776 69.088 68.868 -0.926 0.000 1.078 184 T HN 0.234 nan 8.240 nan 0.000 0.459 185 F N 3.724 123.504 119.950 -0.282 0.000 2.547 185 F HA 0.726 5.253 4.527 0.000 0.000 0.316 185 F C -0.759 174.886 175.800 -0.259 0.000 1.121 185 F CA -1.055 56.886 58.000 -0.098 0.000 0.911 185 F CB 1.547 40.574 39.000 0.045 0.000 1.179 185 F HN 0.441 nan 8.300 nan 0.000 0.443 186 F N 1.676 121.824 119.950 0.329 0.000 2.508 186 F HA 0.816 5.343 4.527 0.000 0.000 0.325 186 F C -0.037 175.965 175.800 0.336 0.000 1.090 186 F CA -0.980 57.190 58.000 0.284 0.000 0.945 186 F CB 2.085 41.242 39.000 0.260 0.000 1.156 186 F HN 0.559 nan 8.300 nan 0.000 0.463 187 A N 1.627 124.716 122.820 0.449 0.000 2.374 187 A HA 0.749 5.069 4.320 0.000 0.000 0.305 187 A C -0.857 176.906 177.584 0.298 0.000 1.053 187 A CA -0.609 51.636 52.037 0.347 0.000 0.726 187 A CB 1.760 20.886 19.000 0.210 0.000 1.229 187 A HN 0.663 nan 8.150 nan 0.000 0.431 188 T N 0.267 114.980 114.554 0.266 0.000 2.916 188 T HA 0.481 4.831 4.350 0.000 0.000 0.305 188 T C -0.476 174.307 174.700 0.138 0.000 1.119 188 T CA -0.078 62.162 62.100 0.234 0.000 1.008 188 T CB 1.229 70.305 68.868 0.348 0.000 1.129 188 T HN 0.671 nan 8.240 nan 0.000 0.480 189 D N 1.869 122.335 120.400 0.111 0.000 2.328 189 D HA 0.295 4.935 4.640 0.000 0.000 0.221 189 D C 0.905 177.230 176.300 0.041 0.000 1.072 189 D CA -0.261 53.778 54.000 0.064 0.000 0.850 189 D CB -0.339 40.495 40.800 0.055 0.000 0.922 189 D HN 0.616 nan 8.370 nan 0.000 0.516 190 A N 0.855 123.699 122.820 0.040 0.000 2.498 190 A HA 0.198 4.518 4.320 0.000 0.000 0.239 190 A C 0.451 177.982 177.584 -0.089 0.000 1.068 190 A CA -0.341 51.676 52.037 -0.033 0.000 0.766 190 A CB 0.146 19.074 19.000 -0.120 0.000 1.003 190 A HN 0.263 nan 8.150 nan 0.000 0.497 191 R N 2.167 122.620 120.500 -0.078 0.000 2.294 191 R HA 0.651 4.991 4.340 0.000 0.000 0.319 191 R C -1.454 174.772 176.300 -0.123 0.000 0.984 191 R CA -0.354 55.696 56.100 -0.085 0.000 0.861 191 R CB 0.405 30.678 30.300 -0.044 0.000 1.104 191 R HN 0.720 nan 8.270 nan 0.000 0.451 192 L N 2.470 123.605 121.223 -0.146 0.000 2.371 192 L HA 0.314 4.654 4.340 0.000 0.000 0.262 192 L C -0.656 176.157 176.870 -0.095 0.000 1.006 192 L CA -1.191 53.554 54.840 -0.157 0.000 0.818 192 L CB 2.148 44.045 42.059 -0.269 0.000 1.354 192 L HN 0.665 nan 8.230 nan 0.000 0.415 193 D N 2.519 122.880 120.400 -0.066 0.000 2.434 193 D HA 0.061 4.701 4.640 0.000 0.000 0.252 193 D C -1.678 174.595 176.300 -0.045 0.000 1.185 193 D CA -0.894 53.080 54.000 -0.042 0.000 0.886 193 D CB 1.253 42.038 40.800 -0.025 0.000 1.148 193 D HN 0.174 nan 8.370 nan 0.000 0.483 194 P HA -0.208 nan 4.420 nan 0.000 0.215 194 P C 0.870 178.156 177.300 -0.023 0.000 1.157 194 P CA 1.726 64.803 63.100 -0.039 0.000 0.874 194 P CB 0.061 31.743 31.700 -0.030 0.000 0.790 195 A N -0.215 122.598 122.820 -0.012 0.000 1.898 195 A HA -0.212 4.108 4.320 0.000 0.000 0.216 195 A C 2.145 179.736 177.584 0.012 0.000 1.181 195 A CA 1.657 53.695 52.037 0.002 0.000 0.620 195 A CB -1.232 17.770 19.000 0.004 0.000 0.819 195 A HN 0.178 nan 8.150 nan 0.000 0.442 196 E N -0.652 119.552 120.200 0.007 0.000 2.153 196 E HA -0.238 4.112 4.350 0.000 0.000 0.194 196 E C 2.210 178.830 176.600 0.034 0.000 0.988 196 E CA 1.217 57.629 56.400 0.020 0.000 0.811 196 E CB -0.148 29.559 29.700 0.012 0.000 0.746 196 E HN 0.798 nan 8.360 nan 0.000 0.466 197 Q N 0.827 120.630 119.800 0.005 0.000 2.084 197 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 197 Q C 1.290 177.337 176.000 0.078 0.000 0.978 197 Q CA 1.648 57.457 55.803 0.010 0.000 0.844 197 Q CB 0.136 28.831 28.738 -0.072 0.000 0.898 197 Q HN 0.208 nan 8.270 nan 0.000 0.426 198 D N 0.054 120.487 120.400 0.054 0.000 2.097 198 D HA -0.141 4.499 4.640 0.000 0.000 0.195 198 D C 1.990 178.378 176.300 0.146 0.000 0.989 198 D CA 1.007 55.066 54.000 0.099 0.000 0.827 198 D CB -0.196 40.636 40.800 0.054 0.000 0.966 198 D HN 0.246 nan 8.370 nan 0.000 0.456 199 R N 0.559 121.117 120.500 0.096 0.000 2.081 199 R HA -0.070 4.270 4.340 0.000 0.000 0.235 199 R C 2.471 178.830 176.300 0.099 0.000 1.131 199 R CA 0.812 56.962 56.100 0.084 0.000 0.960 199 R CB -0.377 29.956 30.300 0.056 0.000 0.856 199 R HN 0.280 nan 8.270 nan 0.000 0.436 200 L N -1.094 120.203 121.223 0.122 0.000 2.156 200 L HA -0.047 4.293 4.340 0.000 0.000 0.208 200 L C 2.075 179.037 176.870 0.154 0.000 1.095 200 L CA 1.439 56.358 54.840 0.131 0.000 0.770 200 L CB -0.712 41.441 42.059 0.156 0.000 0.914 200 L HN 0.051 nan 8.230 nan 0.000 0.439 201 F N 1.984 121.966 119.950 0.054 0.000 2.069 201 F HA -0.181 4.346 4.527 0.000 0.000 0.298 201 F C 2.791 178.612 175.800 0.035 0.000 1.113 201 F CA 1.853 59.872 58.000 0.032 0.000 1.214 201 F CB -0.280 38.732 39.000 0.020 0.000 0.978 201 F HN -0.014 nan 8.300 nan 0.000 0.474 202 R N -0.137 120.375 120.500 0.021 0.000 2.073 202 R HA -0.136 4.205 4.340 0.000 0.000 0.234 202 R C 2.425 178.691 176.300 -0.058 0.000 1.134 202 R CA 1.714 57.784 56.100 -0.050 0.000 0.952 202 R CB -0.356 29.977 30.300 0.055 0.000 0.850 202 R HN 0.281 nan 8.270 nan 0.000 0.433 203 R N -0.029 120.467 120.500 -0.007 0.000 2.083 203 R HA -0.132 4.209 4.340 0.000 0.000 0.237 203 R C 2.290 178.593 176.300 0.005 0.000 1.137 203 R CA 1.677 57.783 56.100 0.011 0.000 0.951 203 R CB -0.479 29.834 30.300 0.022 0.000 0.851 203 R HN 0.100 nan 8.270 nan 0.000 0.434 204 V N 1.000 120.897 119.914 -0.029 0.000 2.307 204 V HA -0.255 3.865 4.120 0.000 0.000 0.245 204 V C 2.451 178.491 176.094 -0.089 0.000 1.045 204 V CA 1.439 63.730 62.300 -0.014 0.000 1.024 204 V CB -0.366 31.418 31.823 -0.065 0.000 0.651 204 V HN 0.259 nan 8.190 nan 0.000 0.449 205 M N -0.033 119.430 119.600 -0.228 0.000 2.088 205 M HA -0.227 4.253 4.480 0.000 0.000 0.256 205 M C 1.994 178.291 176.300 -0.005 0.000 1.071 205 M CA 1.869 57.074 55.300 -0.158 0.000 1.097 205 M CB -1.507 30.884 32.600 -0.348 0.000 1.315 205 M HN 0.344 nan 8.290 nan 0.000 0.406 206 D N -0.527 119.878 120.400 0.010 0.000 2.218 206 D HA -0.114 4.526 4.640 0.000 0.000 0.204 206 D C 1.985 178.413 176.300 0.213 0.000 0.976 206 D CA 0.825 54.885 54.000 0.099 0.000 0.853 206 D CB -0.148 40.711 40.800 0.098 0.000 0.939 206 D HN 0.293 nan 8.370 nan 0.000 0.481 207 R N -0.052 120.536 120.500 0.147 0.000 2.317 207 R HA 0.081 4.421 4.340 0.000 0.000 0.208 207 R C 1.463 177.808 176.300 0.076 0.000 0.914 207 R CA 0.505 56.682 56.100 0.129 0.000 1.060 207 R CB 0.474 30.827 30.300 0.088 0.000 1.015 207 R HN 0.364 nan 8.270 nan 0.000 0.498 208 T N -3.460 111.094 114.554 -0.001 0.000 3.364 208 T HA 0.115 4.465 4.350 0.000 0.000 0.179 208 T C 1.513 176.113 174.700 -0.166 0.000 0.939 208 T CA -0.244 61.745 62.100 -0.185 0.000 1.094 208 T CB -0.606 67.998 68.868 -0.440 0.000 1.532 208 T HN -0.091 nan 8.240 nan 0.000 0.346 209 F N 2.945 122.890 119.950 -0.008 0.000 2.269 209 F HA 0.197 4.724 4.527 0.000 0.000 0.301 209 F C 1.930 177.745 175.800 0.024 0.000 1.082 209 F CA 0.773 58.776 58.000 0.004 0.000 1.360 209 F CB -0.644 38.348 39.000 -0.013 0.000 1.041 209 F HN 0.239 nan 8.300 nan 0.000 0.512 210 N N -0.236 118.568 118.700 0.173 0.000 2.362 210 N HA 0.177 4.917 4.740 0.000 0.000 0.204 210 N C 0.891 176.468 175.510 0.113 0.000 1.166 210 N CA 0.583 53.702 53.050 0.115 0.000 0.831 210 N CB 0.240 38.776 38.487 0.082 0.000 1.008 210 N HN 0.174 nan 8.380 nan 0.000 0.472 211 A N -0.535 122.376 122.820 0.151 0.000 2.609 211 A HA 0.312 4.632 4.320 0.000 0.000 0.286 211 A C -0.044 177.651 177.584 0.185 0.000 1.138 211 A CA -0.255 51.907 52.037 0.207 0.000 0.960 211 A CB 0.618 19.822 19.000 0.339 0.000 1.208 211 A HN 0.033 nan 8.150 nan 0.000 0.541 212 V N -0.455 119.541 119.914 0.137 0.000 2.789 212 V HA 0.835 4.955 4.120 0.000 0.000 0.311 212 V C -1.072 175.077 176.094 0.091 0.000 1.073 212 V CA -0.189 62.191 62.300 0.134 0.000 0.921 212 V CB 2.170 34.058 31.823 0.108 0.000 1.009 212 V HN 0.313 nan 8.190 nan 0.000 0.426 213 S N 5.626 121.372 115.700 0.076 0.000 2.689 213 S HA 0.492 4.962 4.470 0.000 0.000 0.274 213 S C 0.074 174.695 174.600 0.036 0.000 1.176 213 S CA -0.635 57.594 58.200 0.048 0.000 1.014 213 S CB 1.229 64.443 63.200 0.024 0.000 1.071 213 S HN 0.592 nan 8.310 nan 0.000 0.478 214 I N 3.132 123.725 120.570 0.038 0.000 2.556 214 I HA 0.174 4.345 4.170 0.000 0.000 0.251 214 I C 1.096 177.187 176.117 -0.045 0.000 1.105 214 I CA 1.021 62.333 61.300 0.020 0.000 1.436 214 I CB -0.579 37.466 38.000 0.075 0.000 1.139 214 I HN 0.797 nan 8.210 nan 0.000 0.438 215 D N -1.371 119.022 120.400 -0.012 0.000 2.651 215 D HA 0.006 4.646 4.640 0.000 0.000 0.280 215 D C 0.855 177.152 176.300 -0.006 0.000 1.496 215 D CA 0.877 54.846 54.000 -0.051 0.000 0.792 215 D CB -0.502 40.321 40.800 0.038 0.000 1.144 215 D HN 0.258 nan 8.370 nan 0.000 0.470 216 T N -2.551 112.004 114.554 0.001 0.000 8.413 216 T HA -0.290 4.060 4.350 0.000 0.000 0.334 216 T C -0.259 174.455 174.700 0.022 0.000 1.928 216 T CA 1.455 63.559 62.100 0.008 0.000 2.815 216 T CB -2.147 66.719 68.868 -0.004 0.000 2.611 216 T HN 0.233 nan 8.240 nan 0.000 1.239 217 D N 2.469 122.892 120.400 0.039 0.000 2.741 217 D HA 0.287 4.927 4.640 0.000 0.000 0.233 217 D C 0.163 176.487 176.300 0.041 0.000 1.160 217 D CA 0.093 54.120 54.000 0.045 0.000 1.003 217 D CB 0.596 41.435 40.800 0.065 0.000 1.064 217 D HN 0.538 nan 8.370 nan 0.000 0.503 218 T N 1.016 115.588 114.554 0.031 0.000 2.704 218 T HA 0.001 4.351 4.350 0.000 0.000 0.271 218 T C 1.067 175.783 174.700 0.027 0.000 1.000 218 T CA 0.223 62.340 62.100 0.029 0.000 1.216 218 T CB 0.103 68.984 68.868 0.021 0.000 0.961 218 T HN 0.270 nan 8.240 nan 0.000 0.515 219 S N 2.837 118.554 115.700 0.028 0.000 2.608 219 S HA 0.153 4.624 4.470 0.000 0.000 0.261 219 S C 1.599 176.212 174.600 0.021 0.000 1.314 219 S CA -0.171 58.044 58.200 0.025 0.000 0.992 219 S CB 0.730 63.944 63.200 0.025 0.000 0.935 219 S HN 0.763 nan 8.310 nan 0.000 0.564 220 T N -1.338 113.228 114.554 0.020 0.000 3.148 220 T HA 0.226 4.576 4.350 0.000 0.000 0.253 220 T C 0.858 175.570 174.700 0.020 0.000 1.134 220 T CA 0.367 62.478 62.100 0.019 0.000 1.051 220 T CB -0.333 68.546 68.868 0.018 0.000 0.959 220 T HN 0.496 nan 8.240 nan 0.000 0.525 221 S N 0.147 115.859 115.700 0.019 0.000 2.733 221 S HA 0.175 4.645 4.470 0.000 0.000 0.270 221 S C -0.485 174.123 174.600 0.013 0.000 1.062 221 S CA -0.571 57.642 58.200 0.022 0.000 1.256 221 S CB 0.348 63.563 63.200 0.025 0.000 1.187 221 S HN 0.413 nan 8.310 nan 0.000 0.666 222 D N 3.616 124.018 120.400 0.004 0.000 2.520 222 D HA 0.183 4.824 4.640 0.000 0.000 0.243 222 D C -0.240 176.040 176.300 -0.033 0.000 1.160 222 D CA 1.170 55.158 54.000 -0.021 0.000 0.877 222 D CB 0.541 41.335 40.800 -0.009 0.000 1.150 222 D HN 0.073 nan 8.370 nan 0.000 0.494 223 T N 1.095 115.596 114.554 -0.088 0.000 2.928 223 T HA 0.662 5.013 4.350 0.000 0.000 0.296 223 T C -0.652 173.893 174.700 -0.258 0.000 1.000 223 T CA -0.725 61.318 62.100 -0.095 0.000 0.989 223 T CB 1.740 70.603 68.868 -0.009 0.000 1.005 223 T HN 0.355 nan 8.240 nan 0.000 0.442 224 A N 2.907 125.635 122.820 -0.153 0.000 2.359 224 A HA 0.852 5.172 4.320 0.000 0.000 0.303 224 A C -0.930 176.732 177.584 0.131 0.000 1.066 224 A CA -0.629 51.320 52.037 -0.147 0.000 0.730 224 A CB 1.055 19.984 19.000 -0.119 0.000 1.211 224 A HN 0.680 nan 8.150 nan 0.000 0.439 225 V N 2.092 122.053 119.914 0.079 0.000 2.925 225 V HA 0.671 4.792 4.120 0.000 0.000 0.311 225 V C -1.046 175.008 176.094 -0.065 0.000 1.104 225 V CA -0.654 61.583 62.300 -0.105 0.000 0.954 225 V CB 1.855 33.608 31.823 -0.117 0.000 1.022 225 V HN 0.923 nan 8.190 nan 0.000 0.427 226 L N 3.550 124.465 121.223 -0.514 0.000 2.349 226 L HA 0.747 5.087 4.340 0.000 0.000 0.278 226 L C -1.396 175.240 176.870 -0.391 0.000 0.996 226 L CA 0.023 54.723 54.840 -0.233 0.000 0.825 226 L CB 1.241 43.136 42.059 -0.273 0.000 1.243 226 L HN 0.481 nan 8.230 nan 0.000 0.412 227 F N 4.466 124.457 119.950 0.067 0.000 2.427 227 F HA 0.752 5.280 4.527 0.000 0.000 0.346 227 F C 0.515 176.335 175.800 0.034 0.000 1.120 227 F CA -0.490 57.526 58.000 0.026 0.000 1.033 227 F CB 1.893 40.915 39.000 0.036 0.000 1.126 227 F HN 0.628 nan 8.300 nan 0.000 0.462 228 A N 3.584 126.487 122.820 0.138 0.000 2.360 228 A HA 0.523 4.844 4.320 0.000 0.000 0.309 228 A C -0.656 176.953 177.584 0.042 0.000 1.311 228 A CA -0.826 51.239 52.037 0.048 0.000 0.805 228 A CB 0.077 19.021 19.000 -0.093 0.000 1.144 228 A HN 0.736 nan 8.150 nan 0.000 0.486 229 N N 1.198 119.931 118.700 0.055 0.000 2.458 229 N HA 0.484 5.225 4.740 0.000 0.000 0.271 229 N C 0.818 176.333 175.510 0.009 0.000 1.210 229 N CA -0.104 52.964 53.050 0.030 0.000 0.978 229 N CB 0.961 39.465 38.487 0.028 0.000 1.206 229 N HN 0.256 nan 8.380 nan 0.000 0.536 230 G N -0.739 108.062 108.800 0.002 0.000 3.233 230 G HA2 0.108 4.068 3.960 0.000 0.000 0.227 230 G HA3 0.108 4.068 3.960 0.000 0.000 0.227 230 G C 0.981 175.882 174.900 0.001 0.000 1.175 230 G CA -0.250 44.846 45.100 -0.007 0.000 0.781 230 G HN 0.502 nan 8.290 nan 0.000 0.542 231 L N 0.172 121.400 121.223 0.009 0.000 2.201 231 L HA -0.012 4.328 4.340 0.000 0.000 0.212 231 L C 2.864 179.742 176.870 0.014 0.000 1.105 231 L CA 1.119 55.965 54.840 0.011 0.000 0.775 231 L CB -0.085 41.982 42.059 0.013 0.000 0.913 231 L HN 0.310 nan 8.230 nan 0.000 0.440 232 A N -0.408 122.424 122.820 0.020 0.000 2.275 232 A HA 0.452 4.772 4.320 0.000 0.000 0.212 232 A C 1.189 178.785 177.584 0.019 0.000 1.201 232 A CA 0.575 52.627 52.037 0.025 0.000 0.843 232 A CB -0.183 18.841 19.000 0.040 0.000 0.873 232 A HN 0.441 nan 8.150 nan 0.000 0.492 233 G N -0.557 108.249 108.800 0.010 0.000 2.757 233 G HA2 -0.131 3.829 3.960 0.000 0.000 0.638 233 G HA3 -0.131 3.829 3.960 0.000 0.000 0.638 233 G C -0.485 174.414 174.900 -0.000 0.000 1.344 233 G CA -0.298 44.805 45.100 0.004 0.000 0.855 233 G HN 0.470 nan 8.290 nan 0.000 0.537 234 E N -1.327 118.871 120.200 -0.003 0.000 2.442 234 E HA 0.366 4.717 4.350 0.000 0.000 0.262 234 E C 0.241 176.844 176.600 0.005 0.000 1.004 234 E CA 0.467 56.862 56.400 -0.009 0.000 0.928 234 E CB 0.852 30.549 29.700 -0.005 0.000 0.937 234 E HN 0.597 nan 8.360 nan 0.000 0.446 235 V N 3.247 123.161 119.914 -0.000 0.000 2.789 235 V HA 0.066 4.186 4.120 0.000 0.000 0.311 235 V C -0.582 175.534 176.094 0.038 0.000 1.073 235 V CA -0.937 61.385 62.300 0.036 0.000 0.921 235 V CB 2.178 34.048 31.823 0.080 0.000 1.009 235 V HN 0.768 nan 8.190 nan 0.000 0.426 236 D N 2.967 123.401 120.400 0.057 0.000 2.531 236 D HA 0.184 4.824 4.640 0.000 0.000 0.239 236 D C 1.198 177.553 176.300 0.092 0.000 1.144 236 D CA 0.871 54.906 54.000 0.058 0.000 0.869 236 D CB 1.549 42.382 40.800 0.054 0.000 1.160 236 D HN 0.713 nan 8.370 nan 0.000 0.484 237 A N 3.706 126.567 122.820 0.069 0.000 1.892 237 A HA -0.120 4.200 4.320 0.000 0.000 0.218 237 A C 2.135 179.799 177.584 0.135 0.000 1.188 237 A CA 1.948 54.042 52.037 0.094 0.000 0.631 237 A CB -1.188 17.844 19.000 0.053 0.000 0.822 237 A HN 0.719 nan 8.150 nan 0.000 0.447 238 G N -0.791 108.060 108.800 0.086 0.000 2.421 238 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 238 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 238 G C 1.447 176.388 174.900 0.068 0.000 1.171 238 G CA 0.991 46.130 45.100 0.064 0.000 0.775 238 G HN 0.650 nan 8.290 nan 0.000 0.543 239 E N -0.504 119.744 120.200 0.080 0.000 2.051 239 E HA -0.116 4.234 4.350 0.000 0.000 0.192 239 E C 2.071 178.724 176.600 0.088 0.000 0.991 239 E CA 0.844 57.286 56.400 0.071 0.000 0.799 239 E CB -0.244 29.502 29.700 0.077 0.000 0.748 239 E HN 0.442 nan 8.360 nan 0.000 0.449 240 F N 1.960 121.921 119.950 0.018 0.000 2.102 240 F HA -0.212 4.316 4.527 0.000 0.000 0.298 240 F C 2.342 178.154 175.800 0.021 0.000 1.105 240 F CA 1.930 59.944 58.000 0.023 0.000 1.239 240 F CB -0.051 38.965 39.000 0.026 0.000 0.991 240 F HN -0.046 nan 8.300 nan 0.000 0.474 241 E N 0.255 120.536 120.200 0.135 0.000 2.038 241 E HA -0.353 3.997 4.350 0.000 0.000 0.195 241 E C 2.172 178.737 176.600 -0.059 0.000 1.000 241 E CA 1.617 58.045 56.400 0.048 0.000 0.803 241 E CB -0.371 29.382 29.700 0.088 0.000 0.750 241 E HN 0.553 nan 8.360 nan 0.000 0.448 242 E N 0.546 120.722 120.200 -0.040 0.000 2.114 242 E HA -0.261 4.089 4.350 0.000 0.000 0.199 242 E C 1.743 178.304 176.600 -0.065 0.000 1.008 242 E CA 2.012 58.385 56.400 -0.044 0.000 0.810 242 E CB -0.435 29.244 29.700 -0.034 0.000 0.739 242 E HN 0.355 nan 8.360 nan 0.000 0.456 243 A N 0.187 122.913 122.820 -0.156 0.000 1.897 243 A HA -0.045 4.276 4.320 0.000 0.000 0.215 243 A C 2.200 179.622 177.584 -0.271 0.000 1.181 243 A CA 1.294 53.211 52.037 -0.201 0.000 0.620 243 A CB -0.714 18.140 19.000 -0.244 0.000 0.821 243 A HN 0.395 nan 8.150 nan 0.000 0.443 244 L N -0.723 120.227 121.223 -0.455 0.000 2.093 244 L HA -0.166 4.174 4.340 0.000 0.000 0.208 244 L C 2.343 179.065 176.870 -0.246 0.000 1.085 244 L CA 2.437 57.010 54.840 -0.446 0.000 0.755 244 L CB -0.776 40.991 42.059 -0.487 0.000 0.904 244 L HN 0.632 nan 8.230 nan 0.000 0.435 245 H N -1.208 117.732 119.070 -0.217 0.000 2.353 245 H HA -0.126 4.430 4.556 0.000 0.000 0.300 245 H C 1.734 176.986 175.328 -0.127 0.000 1.090 245 H CA 1.919 57.873 56.048 -0.156 0.000 1.327 245 H CB 0.212 29.900 29.762 -0.123 0.000 1.383 245 H HN 0.351 nan 8.280 nan 0.000 0.508 246 T N 0.671 115.199 114.554 -0.043 0.000 2.777 246 T HA -0.045 4.306 4.350 0.000 0.000 0.266 246 T C 2.218 176.866 174.700 -0.087 0.000 1.040 246 T CA 1.181 63.248 62.100 -0.054 0.000 1.141 246 T CB -0.463 68.398 68.868 -0.013 0.000 0.868 246 T HN 0.485 nan 8.240 nan 0.000 0.444 247 A N 1.450 124.240 122.820 -0.049 0.000 1.902 247 A HA 0.170 4.491 4.320 0.000 0.000 0.217 247 A C 2.634 180.292 177.584 0.122 0.000 1.181 247 A CA 1.823 53.904 52.037 0.074 0.000 0.623 247 A CB -1.119 17.997 19.000 0.192 0.000 0.818 247 A HN 0.494 nan 8.150 nan 0.000 0.443 248 A N -0.604 122.227 122.820 0.018 0.000 1.902 248 A HA -0.042 4.279 4.320 0.000 0.000 0.217 248 A C 2.147 179.519 177.584 -0.352 0.000 1.181 248 A CA 1.796 53.832 52.037 -0.002 0.000 0.623 248 A CB -0.617 18.300 19.000 -0.139 0.000 0.818 248 A HN 0.635 nan 8.150 nan 0.000 0.443 249 L N -0.302 120.668 121.223 -0.421 0.000 2.027 249 L HA 0.001 4.341 4.340 0.000 0.000 0.206 249 L C 2.716 179.372 176.870 -0.357 0.000 1.074 249 L CA 2.117 56.673 54.840 -0.473 0.000 0.745 249 L CB -0.929 40.853 42.059 -0.461 0.000 0.898 249 L HN 0.348 nan 8.230 nan 0.000 0.433 250 A N -0.425 122.265 122.820 -0.217 0.000 1.917 250 A HA -0.217 4.103 4.320 0.000 0.000 0.219 250 A C 2.280 179.787 177.584 -0.128 0.000 1.182 250 A CA 2.196 54.147 52.037 -0.142 0.000 0.633 250 A CB -0.983 17.977 19.000 -0.068 0.000 0.819 250 A HN 0.510 nan 8.150 nan 0.000 0.448 251 L N -0.732 120.436 121.223 -0.092 0.000 2.046 251 L HA -0.168 4.172 4.340 0.000 0.000 0.208 251 L C 2.556 179.347 176.870 -0.132 0.000 1.077 251 L CA 1.112 55.933 54.840 -0.032 0.000 0.747 251 L CB -0.638 41.522 42.059 0.169 0.000 0.896 251 L HN 0.256 nan 8.230 nan 0.000 0.432 252 V N 0.069 119.758 119.914 -0.376 0.000 2.255 252 V HA -0.317 3.804 4.120 0.000 0.000 0.247 252 V C 2.503 178.422 176.094 -0.292 0.000 1.051 252 V CA 1.867 63.911 62.300 -0.426 0.000 1.018 252 V CB -0.536 30.904 31.823 -0.637 0.000 0.641 252 V HN 0.429 nan 8.190 nan 0.000 0.445 253 K N -0.508 119.678 120.400 -0.356 0.000 2.103 253 K HA -0.227 4.093 4.320 0.000 0.000 0.207 253 K C 2.043 178.570 176.600 -0.121 0.000 1.048 253 K CA 1.557 57.684 56.287 -0.267 0.000 0.930 253 K CB -0.389 31.944 32.500 -0.278 0.000 0.716 253 K HN 0.447 nan 8.250 nan 0.000 0.444 254 D N 1.254 121.595 120.400 -0.097 0.000 2.104 254 D HA -0.158 4.482 4.640 0.000 0.000 0.194 254 D C 1.847 178.139 176.300 -0.013 0.000 0.994 254 D CA 1.168 55.145 54.000 -0.039 0.000 0.830 254 D CB -0.015 40.772 40.800 -0.022 0.000 0.959 254 D HN 0.149 nan 8.370 nan 0.000 0.452 255 I N 0.695 121.259 120.570 -0.010 0.000 2.315 255 I HA -0.226 3.944 4.170 0.000 0.000 0.248 255 I C 2.517 178.651 176.117 0.027 0.000 1.117 255 I CA 0.954 62.270 61.300 0.026 0.000 1.404 255 I CB -0.102 37.932 38.000 0.058 0.000 1.071 255 I HN -0.042 nan 8.210 nan 0.000 0.419 256 A N -0.403 122.421 122.820 0.006 0.000 1.929 256 A HA -0.145 4.175 4.320 0.000 0.000 0.216 256 A C 2.431 180.036 177.584 0.036 0.000 1.176 256 A CA 1.803 53.860 52.037 0.034 0.000 0.628 256 A CB -0.544 18.484 19.000 0.048 0.000 0.816 256 A HN 0.344 nan 8.150 nan 0.000 0.444 257 S N -0.557 115.154 115.700 0.018 0.000 2.428 257 S HA -0.089 4.382 4.470 0.000 0.000 0.230 257 S C 1.277 175.896 174.600 0.032 0.000 1.014 257 S CA 1.245 59.459 58.200 0.024 0.000 0.957 257 S CB -0.183 63.021 63.200 0.008 0.000 0.784 257 S HN 0.631 nan 8.310 nan 0.000 0.499 258 D N 1.119 121.538 120.400 0.032 0.000 2.368 258 D HA 0.219 4.859 4.640 0.000 0.000 0.218 258 D C 0.782 177.114 176.300 0.054 0.000 1.112 258 D CA -0.195 53.828 54.000 0.038 0.000 0.834 258 D CB -0.200 40.619 40.800 0.032 0.000 0.953 258 D HN 0.264 nan 8.370 nan 0.000 0.505 259 G N 0.634 109.472 108.800 0.064 0.000 2.474 259 G HA2 -0.053 3.908 3.960 0.000 0.000 0.233 259 G HA3 -0.053 3.908 3.960 0.000 0.000 0.233 259 G C 0.028 174.995 174.900 0.113 0.000 1.278 259 G CA -0.350 44.803 45.100 0.089 0.000 0.861 259 G HN 0.257 nan 8.290 nan 0.000 0.567 260 E N 0.523 120.817 120.200 0.156 0.000 2.585 260 E HA 0.222 4.572 4.350 0.000 0.000 0.252 260 E C 1.466 178.197 176.600 0.217 0.000 0.981 260 E CA 1.038 57.529 56.400 0.152 0.000 0.943 260 E CB 0.223 29.980 29.700 0.096 0.000 0.923 260 E HN 0.948 nan 8.360 nan 0.000 0.486 261 G N 2.642 111.511 108.800 0.115 0.000 2.228 261 G HA2 -0.399 3.561 3.960 0.000 0.000 0.270 261 G HA3 -0.399 3.561 3.960 0.000 0.000 0.270 261 G C 0.489 175.442 174.900 0.089 0.000 0.976 261 G CA 0.248 45.410 45.100 0.103 0.000 0.636 261 G HN 0.813 nan 8.290 nan 0.000 0.542 262 A N -0.182 122.694 122.820 0.093 0.000 2.445 262 A HA 0.773 5.093 4.320 0.000 0.000 0.242 262 A C 1.441 179.077 177.584 0.087 0.000 1.075 262 A CA 1.022 53.107 52.037 0.080 0.000 0.777 262 A CB 0.773 19.815 19.000 0.070 0.000 1.013 262 A HN 1.716 nan 8.150 nan 0.000 0.493 263 A N 1.632 124.521 122.820 0.115 0.000 2.167 263 A HA 0.331 4.651 4.320 0.000 0.000 0.208 263 A C 0.748 178.375 177.584 0.072 0.000 1.198 263 A CA 0.544 52.640 52.037 0.099 0.000 0.863 263 A CB 0.215 19.293 19.000 0.130 0.000 0.904 263 A HN 0.684 nan 8.150 nan 0.000 0.484 264 K N -0.017 120.431 120.400 0.081 0.000 2.507 264 K HA 0.498 4.818 4.320 0.000 0.000 0.251 264 K C -1.456 175.182 176.600 0.063 0.000 0.943 264 K CA -0.433 55.891 56.287 0.062 0.000 0.794 264 K CB 2.530 35.071 32.500 0.068 0.000 1.188 264 K HN 0.272 nan 8.250 nan 0.000 0.428 265 L N 4.712 125.968 121.223 0.055 0.000 2.331 265 L HA 0.456 4.796 4.340 0.000 0.000 0.278 265 L C -0.965 175.956 176.870 0.085 0.000 1.106 265 L CA -0.409 54.474 54.840 0.071 0.000 0.824 265 L CB 0.437 42.536 42.059 0.068 0.000 1.142 265 L HN 0.560 nan 8.230 nan 0.000 0.443 266 I N 4.887 125.513 120.570 0.093 0.000 2.362 266 I HA 0.325 4.495 4.170 0.000 0.000 0.289 266 I C -0.346 175.817 176.117 0.078 0.000 0.994 266 I CA -0.383 60.967 61.300 0.083 0.000 1.158 266 I CB 1.695 39.733 38.000 0.063 0.000 1.315 266 I HN 0.624 nan 8.210 nan 0.000 0.451 267 E N 6.219 126.452 120.200 0.055 0.000 2.113 267 E HA 0.452 4.802 4.350 0.000 0.000 0.273 267 E C -1.478 175.056 176.600 -0.111 0.000 0.924 267 E CA -0.626 55.749 56.400 -0.042 0.000 0.764 267 E CB 1.576 31.302 29.700 0.043 0.000 1.104 267 E HN 0.380 nan 8.360 nan 0.000 0.406 268 V N 5.535 125.339 119.914 -0.183 0.000 2.328 268 V HA 0.189 4.310 4.120 0.000 0.000 0.278 268 V C -0.317 175.683 176.094 -0.157 0.000 1.021 268 V CA -0.652 61.557 62.300 -0.152 0.000 0.838 268 V CB 1.181 32.932 31.823 -0.120 0.000 0.999 268 V HN 0.706 nan 8.190 nan 0.000 0.447 269 Q N 3.891 123.614 119.800 -0.129 0.000 2.421 269 Q HA 0.491 4.832 4.340 0.000 0.000 0.242 269 Q C -0.855 175.103 176.000 -0.070 0.000 1.024 269 Q CA -0.393 55.349 55.803 -0.102 0.000 0.891 269 Q CB 1.991 30.675 28.738 -0.091 0.000 1.222 269 Q HN 0.609 nan 8.270 nan 0.000 0.483 270 V N 2.801 122.692 119.914 -0.038 0.000 2.427 270 V HA 0.495 4.615 4.120 0.000 0.000 0.286 270 V C 0.365 176.457 176.094 -0.004 0.000 1.034 270 V CA -0.389 61.901 62.300 -0.017 0.000 0.893 270 V CB 1.351 33.175 31.823 0.002 0.000 0.982 270 V HN 0.873 nan 8.190 nan 0.000 0.452 271 T N 0.035 114.582 114.554 -0.013 0.000 2.865 271 T HA 0.706 5.056 4.350 0.000 0.000 0.294 271 T C 0.701 175.398 174.700 -0.005 0.000 1.119 271 T CA -0.084 62.011 62.100 -0.009 0.000 1.007 271 T CB 1.748 70.603 68.868 -0.021 0.000 1.225 271 T HN 1.726 nan 8.240 nan 0.000 0.515 272 G N -0.141 108.657 108.800 -0.003 0.000 2.153 272 G HA2 0.115 4.075 3.960 0.000 0.000 0.252 272 G HA3 0.115 4.075 3.960 0.000 0.000 0.252 272 G C 0.394 175.295 174.900 0.002 0.000 0.994 272 G CA 0.203 45.302 45.100 -0.003 0.000 0.698 272 G HN 1.460 nan 8.290 nan 0.000 0.521 273 A N -0.640 122.184 122.820 0.006 0.000 2.296 273 A HA 0.785 5.105 4.320 0.000 0.000 0.264 273 A C 1.440 179.028 177.584 0.006 0.000 1.097 273 A CA 0.908 52.949 52.037 0.007 0.000 0.811 273 A CB 0.278 19.285 19.000 0.012 0.000 1.072 273 A HN 0.615 nan 8.150 nan 0.000 0.495 274 R N -0.440 120.062 120.500 0.003 0.000 2.083 274 R HA -0.136 4.204 4.340 0.000 0.000 0.237 274 R C -0.307 175.996 176.300 0.005 0.000 1.137 274 R CA 2.219 58.320 56.100 0.002 0.000 0.951 274 R CB -0.058 30.241 30.300 -0.002 0.000 0.851 274 R HN 0.950 nan 8.270 nan 0.000 0.434 275 D N -3.040 117.364 120.400 0.008 0.000 2.643 275 D HA 0.090 4.731 4.640 0.000 0.000 0.283 275 D C -0.370 175.948 176.300 0.030 0.000 1.242 275 D CA -0.708 53.301 54.000 0.016 0.000 0.863 275 D CB 0.153 40.959 40.800 0.009 0.000 1.382 275 D HN -0.252 nan 8.370 nan 0.000 0.444 276 D N -0.151 120.284 120.400 0.058 0.000 2.149 276 D HA -0.063 4.577 4.640 0.000 0.000 0.198 276 D C 1.916 178.244 176.300 0.048 0.000 0.990 276 D CA 2.174 56.253 54.000 0.132 0.000 0.839 276 D CB -0.385 40.538 40.800 0.206 0.000 0.948 276 D HN 0.525 nan 8.370 nan 0.000 0.460 277 A N 0.496 123.299 122.820 -0.027 0.000 1.930 277 A HA -0.223 4.097 4.320 0.000 0.000 0.217 277 A C 2.118 179.630 177.584 -0.120 0.000 1.175 277 A CA 1.657 53.621 52.037 -0.120 0.000 0.627 277 A CB -0.610 18.343 19.000 -0.079 0.000 0.815 277 A HN 0.259 nan 8.150 nan 0.000 0.443 278 Q N -0.478 119.286 119.800 -0.060 0.000 2.079 278 Q HA -0.111 4.230 4.340 0.000 0.000 0.200 278 Q C 2.213 178.184 176.000 -0.047 0.000 0.974 278 Q CA 1.483 57.256 55.803 -0.049 0.000 0.840 278 Q CB -0.354 28.369 28.738 -0.025 0.000 0.898 278 Q HN 0.579 nan 8.270 nan 0.000 0.430 279 A N 1.459 124.270 122.820 -0.015 0.000 1.917 279 A HA -0.265 4.055 4.320 0.000 0.000 0.219 279 A C 2.048 179.623 177.584 -0.014 0.000 1.182 279 A CA 1.927 53.976 52.037 0.021 0.000 0.633 279 A CB -0.634 18.426 19.000 0.101 0.000 0.819 279 A HN 0.428 nan 8.150 nan 0.000 0.448 280 K N -0.539 119.767 120.400 -0.158 0.000 2.057 280 K HA -0.166 4.154 4.320 0.000 0.000 0.207 280 K C 2.343 178.813 176.600 -0.217 0.000 1.049 280 K CA 1.479 57.536 56.287 -0.383 0.000 0.931 280 K CB -0.195 31.701 32.500 -1.007 0.000 0.714 280 K HN 0.466 nan 8.250 nan 0.000 0.440 281 R N 0.301 120.702 120.500 -0.166 0.000 2.092 281 R HA -0.092 4.248 4.340 0.000 0.000 0.231 281 R C 1.943 178.198 176.300 -0.075 0.000 1.119 281 R CA 1.394 57.428 56.100 -0.109 0.000 0.970 281 R CB -0.085 30.163 30.300 -0.087 0.000 0.864 281 R HN 0.077 nan 8.270 nan 0.000 0.440 282 V N 0.402 120.279 119.914 -0.062 0.000 2.307 282 V HA -0.112 4.009 4.120 0.000 0.000 0.245 282 V C 2.452 178.517 176.094 -0.048 0.000 1.045 282 V CA 1.971 64.243 62.300 -0.046 0.000 1.024 282 V CB -0.914 30.888 31.823 -0.035 0.000 0.651 282 V HN 0.646 nan 8.190 nan 0.000 0.449 283 G N 0.024 108.795 108.800 -0.048 0.000 2.446 283 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 283 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 283 G C 1.679 176.548 174.900 -0.052 0.000 1.168 283 G CA 0.783 45.855 45.100 -0.048 0.000 0.771 283 G HN 0.338 nan 8.290 nan 0.000 0.551 284 K N 0.271 120.636 120.400 -0.058 0.000 2.032 284 K HA -0.066 4.254 4.320 0.000 0.000 0.209 284 K C 2.766 179.342 176.600 -0.041 0.000 1.048 284 K CA 1.574 57.832 56.287 -0.049 0.000 0.927 284 K CB -1.199 31.264 32.500 -0.061 0.000 0.712 284 K HN 0.294 nan 8.250 nan 0.000 0.441 285 T N 1.672 116.200 114.554 -0.043 0.000 2.720 285 T HA -0.114 4.237 4.350 0.000 0.000 0.268 285 T C 2.126 176.808 174.700 -0.029 0.000 1.037 285 T CA 1.475 63.554 62.100 -0.034 0.000 1.144 285 T CB -0.303 68.545 68.868 -0.034 0.000 0.864 285 T HN -0.081 nan 8.240 nan 0.000 0.444 286 V N 0.782 120.676 119.914 -0.033 0.000 2.261 286 V HA -0.116 4.004 4.120 0.000 0.000 0.246 286 V C 2.568 178.648 176.094 -0.023 0.000 1.047 286 V CA 1.358 63.640 62.300 -0.029 0.000 1.015 286 V CB -0.739 31.057 31.823 -0.046 0.000 0.642 286 V HN 0.306 nan 8.190 nan 0.000 0.446 287 V N 0.648 120.544 119.914 -0.031 0.000 2.720 287 V HA -0.148 3.973 4.120 0.000 0.000 0.256 287 V C 1.783 177.866 176.094 -0.020 0.000 1.082 287 V CA 1.868 64.155 62.300 -0.022 0.000 1.101 287 V CB -0.554 31.253 31.823 -0.025 0.000 0.693 287 V HN 0.614 nan 8.190 nan 0.000 0.479 288 N N -0.309 118.376 118.700 -0.025 0.000 2.236 288 N HA 0.085 4.825 4.740 0.000 0.000 0.196 288 N C 0.633 176.124 175.510 -0.032 0.000 1.114 288 N CA 0.327 53.358 53.050 -0.031 0.000 0.859 288 N CB 0.513 38.983 38.487 -0.028 0.000 0.982 288 N HN 0.370 nan 8.380 nan 0.000 0.493 289 S N 2.084 117.771 115.700 -0.022 0.000 2.430 289 S HA 0.194 4.665 4.470 0.000 0.000 0.282 289 S C -1.459 173.129 174.600 -0.019 0.000 1.186 289 S CA -1.297 56.893 58.200 -0.017 0.000 1.060 289 S CB 1.086 64.283 63.200 -0.006 0.000 0.966 289 S HN -0.037 nan 8.310 nan 0.000 0.501 290 P HA -0.132 nan 4.420 nan 0.000 0.216 290 P C 1.381 178.673 177.300 -0.014 0.000 1.153 290 P CA 1.137 64.216 63.100 -0.036 0.000 0.858 290 P CB 0.060 31.738 31.700 -0.037 0.000 0.789 291 L N -1.331 119.889 121.223 -0.005 0.000 2.046 291 L HA -0.155 4.186 4.340 0.000 0.000 0.208 291 L C 2.363 179.250 176.870 0.029 0.000 1.077 291 L CA 1.344 56.188 54.840 0.006 0.000 0.747 291 L CB -1.106 40.952 42.059 -0.002 0.000 0.896 291 L HN -0.127 nan 8.230 nan 0.000 0.432 292 V N -0.170 119.766 119.914 0.038 0.000 2.407 292 V HA -0.284 3.836 4.120 0.000 0.000 0.248 292 V C 2.420 178.565 176.094 0.084 0.000 1.055 292 V CA 1.736 64.084 62.300 0.080 0.000 1.049 292 V CB -0.518 31.349 31.823 0.073 0.000 0.662 292 V HN 0.416 nan 8.190 nan 0.000 0.455 293 K N 0.266 120.692 120.400 0.044 0.000 2.103 293 K HA -0.116 4.204 4.320 0.000 0.000 0.204 293 K C 2.271 178.909 176.600 0.064 0.000 1.052 293 K CA 1.795 58.103 56.287 0.036 0.000 0.945 293 K CB -0.370 32.115 32.500 -0.024 0.000 0.722 293 K HN 0.715 nan 8.250 nan 0.000 0.443 294 T N -0.854 113.732 114.554 0.052 0.000 2.812 294 T HA 0.023 4.373 4.350 0.000 0.000 0.264 294 T C 2.168 176.933 174.700 0.108 0.000 1.042 294 T CA 0.819 62.970 62.100 0.086 0.000 1.140 294 T CB -0.257 68.638 68.868 0.044 0.000 0.870 294 T HN 0.121 nan 8.240 nan 0.000 0.445 295 A N 1.406 124.271 122.820 0.075 0.000 1.902 295 A HA 0.035 4.355 4.320 0.000 0.000 0.217 295 A C 2.617 180.240 177.584 0.066 0.000 1.181 295 A CA 1.656 53.725 52.037 0.054 0.000 0.623 295 A CB -1.178 17.848 19.000 0.044 0.000 0.818 295 A HN 0.401 nan 8.150 nan 0.000 0.443 296 V N -0.459 119.524 119.914 0.116 0.000 2.343 296 V HA -0.278 3.842 4.120 0.000 0.000 0.247 296 V C 2.462 178.612 176.094 0.093 0.000 1.051 296 V CA 2.454 64.829 62.300 0.125 0.000 1.036 296 V CB -1.097 30.829 31.823 0.172 0.000 0.654 296 V HN 0.847 nan 8.190 nan 0.000 0.451 297 H N 1.143 120.231 119.070 0.031 0.000 2.387 297 H HA -0.107 4.449 4.556 0.000 0.000 0.299 297 H C 2.074 177.409 175.328 0.011 0.000 1.099 297 H CA 1.828 57.887 56.048 0.019 0.000 1.315 297 H CB -0.436 29.335 29.762 0.015 0.000 1.380 297 H HN 0.393 nan 8.280 nan 0.000 0.513 298 G N -1.839 106.916 108.800 -0.074 0.000 2.985 298 G HA2 -0.027 3.933 3.960 0.000 0.000 0.209 298 G HA3 -0.027 3.933 3.960 0.000 0.000 0.209 298 G C 0.634 175.473 174.900 -0.102 0.000 1.165 298 G CA 0.367 45.396 45.100 -0.119 0.000 0.776 298 G HN 0.621 nan 8.290 nan 0.000 0.541 299 C N 0.559 119.809 119.300 -0.084 0.000 4.331 299 C HA -0.139 4.321 4.460 0.000 0.000 0.293 299 C C 0.494 175.444 174.990 -0.068 0.000 1.436 299 C CA -0.065 58.914 59.018 -0.065 0.000 1.993 299 C CB -2.379 25.320 27.740 -0.069 0.000 1.266 299 C HN 0.604 nan 8.230 nan 0.000 0.795 300 D N 1.617 121.980 120.400 -0.063 0.000 2.316 300 D HA 0.273 4.913 4.640 0.000 0.000 0.245 300 D C -1.403 174.818 176.300 -0.131 0.000 1.171 300 D CA -1.717 52.238 54.000 -0.075 0.000 0.856 300 D CB 1.048 41.817 40.800 -0.053 0.000 1.090 300 D HN 0.291 nan 8.370 nan 0.000 0.476 301 P HA 0.093 nan 4.420 nan 0.000 0.225 301 P C -0.257 176.935 177.300 -0.180 0.000 1.768 301 P CA -0.367 62.564 63.100 -0.281 0.000 0.943 301 P CB -0.305 31.288 31.700 -0.179 0.000 1.936 302 N N 1.926 120.529 118.700 -0.162 0.000 3.298 302 N HA 0.006 4.746 4.740 0.000 0.000 0.292 302 N C 1.265 176.737 175.510 -0.064 0.000 1.271 302 N CA -0.680 52.273 53.050 -0.162 0.000 1.184 302 N CB -0.223 38.200 38.487 -0.105 0.000 1.452 302 N HN 0.384 nan 8.380 nan 0.000 0.534 303 W N 0.749 122.072 121.300 0.038 0.000 2.421 303 W HA 0.031 4.691 4.660 0.000 0.000 0.270 303 W C 1.039 177.639 176.519 0.134 0.000 1.233 303 W CA 0.473 57.966 57.345 0.246 0.000 1.226 303 W CB -0.985 28.664 29.460 0.315 0.000 1.121 303 W HN 0.219 nan 8.180 nan 0.000 0.579 304 G N 1.731 110.247 108.800 -0.472 0.000 2.462 304 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 304 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 304 G C 1.793 176.630 174.900 -0.106 0.000 1.121 304 G CA 0.807 45.653 45.100 -0.423 0.000 0.758 304 G HN 0.281 nan 8.290 nan 0.000 0.559 305 R N -0.442 120.031 120.500 -0.045 0.000 2.148 305 R HA 0.030 4.370 4.340 0.000 0.000 0.227 305 R C 2.521 178.855 176.300 0.056 0.000 1.103 305 R CA 0.803 56.908 56.100 0.008 0.000 0.983 305 R CB -0.224 30.090 30.300 0.022 0.000 0.874 305 R HN 0.320 nan 8.270 nan 0.000 0.451 306 V N 0.588 120.584 119.914 0.136 0.000 2.453 306 V HA -0.146 3.974 4.120 0.000 0.000 0.247 306 V C 2.328 178.454 176.094 0.053 0.000 1.048 306 V CA 1.764 64.128 62.300 0.107 0.000 1.049 306 V CB -0.397 31.510 31.823 0.139 0.000 0.672 306 V HN 0.366 nan 8.190 nan 0.000 0.457 307 A N 0.078 122.944 122.820 0.075 0.000 1.877 307 A HA -0.239 4.081 4.320 0.000 0.000 0.216 307 A C 2.276 179.840 177.584 -0.034 0.000 1.186 307 A CA 2.138 54.164 52.037 -0.018 0.000 0.620 307 A CB -0.592 18.396 19.000 -0.019 0.000 0.822 307 A HN 0.411 nan 8.150 nan 0.000 0.443 308 M N 0.361 119.947 119.600 -0.024 0.000 2.082 308 M HA -0.212 4.268 4.480 0.000 0.000 0.258 308 M C 2.213 178.501 176.300 -0.020 0.000 1.069 308 M CA 2.391 57.675 55.300 -0.027 0.000 1.102 308 M CB -1.012 31.571 32.600 -0.029 0.000 1.336 308 M HN 0.411 nan 8.290 nan 0.000 0.404 309 A N 0.749 123.562 122.820 -0.012 0.000 1.877 309 A HA -0.162 4.159 4.320 0.000 0.000 0.216 309 A C 2.152 179.723 177.584 -0.022 0.000 1.186 309 A CA 1.850 53.878 52.037 -0.014 0.000 0.620 309 A CB -1.011 17.985 19.000 -0.007 0.000 0.822 309 A HN 0.630 nan 8.150 nan 0.000 0.443 310 I N -0.118 120.437 120.570 -0.025 0.000 2.194 310 I HA -0.265 3.905 4.170 0.000 0.000 0.246 310 I C 2.663 178.764 176.117 -0.027 0.000 1.093 310 I CA 1.239 62.521 61.300 -0.030 0.000 1.355 310 I CB -0.706 37.271 38.000 -0.037 0.000 1.046 310 I HN 0.415 nan 8.210 nan 0.000 0.413 311 G N 0.901 109.684 108.800 -0.029 0.000 2.450 311 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 311 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 311 G C 1.645 176.534 174.900 -0.020 0.000 1.130 311 G CA 0.459 45.545 45.100 -0.024 0.000 0.760 311 G HN 0.372 nan 8.290 nan 0.000 0.557 312 K N -0.369 120.019 120.400 -0.020 0.000 2.442 312 K HA -0.021 4.299 4.320 0.000 0.000 0.198 312 K C 0.581 177.170 176.600 -0.019 0.000 1.042 312 K CA 0.235 56.511 56.287 -0.018 0.000 0.958 312 K CB -0.156 32.332 32.500 -0.019 0.000 0.766 312 K HN 0.246 nan 8.250 nan 0.000 0.474 313 C N 2.794 122.082 119.300 -0.020 0.000 2.756 313 C HA 0.089 4.549 4.460 0.000 0.000 0.504 313 C C 1.784 176.765 174.990 -0.016 0.000 1.028 313 C CA -0.514 58.491 59.018 -0.021 0.000 1.167 313 C CB -1.897 25.828 27.740 -0.024 0.000 1.444 313 C HN 0.383 nan 8.230 nan 0.000 0.577 314 S N -0.498 115.194 115.700 -0.014 0.000 2.527 314 S HA -0.072 4.398 4.470 0.000 0.000 0.222 314 S C 0.959 175.553 174.600 -0.010 0.000 0.985 314 S CA 0.756 58.949 58.200 -0.011 0.000 0.921 314 S CB -0.092 63.102 63.200 -0.010 0.000 0.772 314 S HN 0.675 nan 8.310 nan 0.000 0.529 315 D N 1.866 122.259 120.400 -0.012 0.000 2.348 315 D HA 0.053 4.693 4.640 0.000 0.000 0.211 315 D C -0.234 176.060 176.300 -0.011 0.000 0.998 315 D CA 0.407 54.401 54.000 -0.011 0.000 0.873 315 D CB -0.120 40.672 40.800 -0.012 0.000 0.925 315 D HN 0.458 nan 8.370 nan 0.000 0.524 316 D N 1.375 121.768 120.400 -0.012 0.000 2.631 316 D HA 0.009 4.649 4.640 0.000 0.000 0.227 316 D C 1.242 177.538 176.300 -0.006 0.000 1.146 316 D CA 0.141 54.134 54.000 -0.011 0.000 1.009 316 D CB 0.724 41.515 40.800 -0.014 0.000 1.057 316 D HN 0.112 nan 8.370 nan 0.000 0.509 317 T N -1.884 112.668 114.554 -0.004 0.000 3.163 317 T HA -0.137 4.213 4.350 0.000 0.000 0.260 317 T C 1.042 175.743 174.700 0.001 0.000 1.156 317 T CA 0.219 62.319 62.100 -0.001 0.000 1.072 317 T CB 0.083 68.951 68.868 -0.001 0.000 0.937 317 T HN 0.147 nan 8.240 nan 0.000 0.528 318 D N 0.863 121.263 120.400 0.000 0.000 2.349 318 D HA 0.068 4.708 4.640 0.000 0.000 0.215 318 D C 0.594 176.897 176.300 0.005 0.000 1.016 318 D CA -0.299 53.703 54.000 0.003 0.000 0.870 318 D CB -0.466 40.335 40.800 0.001 0.000 0.917 318 D HN 0.472 nan 8.370 nan 0.000 0.524 319 I N 1.586 122.158 120.570 0.004 0.000 2.379 319 I HA 0.075 4.245 4.170 0.000 0.000 0.290 319 I C -0.036 176.089 176.117 0.014 0.000 1.063 319 I CA -0.206 61.098 61.300 0.007 0.000 1.351 319 I CB 0.572 38.572 38.000 0.001 0.000 1.410 319 I HN -0.183 nan 8.210 nan 0.000 0.505 320 D N 6.345 126.760 120.400 0.025 0.000 2.381 320 D HA 0.105 4.745 4.640 0.000 0.000 0.235 320 D C 0.953 177.289 176.300 0.061 0.000 1.068 320 D CA -0.536 53.486 54.000 0.036 0.000 0.832 320 D CB 1.466 42.285 40.800 0.031 0.000 1.101 320 D HN 0.604 nan 8.370 nan 0.000 0.515 321 Q N 2.570 122.412 119.800 0.069 0.000 2.234 321 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 321 Q C 0.685 176.820 176.000 0.224 0.000 0.980 321 Q CA 1.299 57.173 55.803 0.118 0.000 0.869 321 Q CB -0.013 28.776 28.738 0.085 0.000 0.912 321 Q HN 0.548 nan 8.270 nan 0.000 0.436 322 E N 0.784 121.068 120.200 0.140 0.000 2.204 322 E HA -0.105 4.245 4.350 0.000 0.000 0.194 322 E C 1.798 178.443 176.600 0.075 0.000 0.989 322 E CA 0.878 57.341 56.400 0.105 0.000 0.824 322 E CB 0.105 29.838 29.700 0.055 0.000 0.756 322 E HN 0.448 nan 8.360 nan 0.000 0.477 323 R N 0.250 120.797 120.500 0.079 0.000 2.308 323 R HA 0.139 4.479 4.340 0.000 0.000 0.202 323 R C 0.312 176.653 176.300 0.067 0.000 0.898 323 R CA -0.139 55.989 56.100 0.047 0.000 1.046 323 R CB 0.718 31.036 30.300 0.030 0.000 1.026 323 R HN -0.090 nan 8.270 nan 0.000 0.512 324 V N 2.255 122.250 119.914 0.136 0.000 2.686 324 V HA 0.079 4.199 4.120 0.000 0.000 0.295 324 V C 0.632 176.856 176.094 0.216 0.000 1.055 324 V CA 0.039 62.428 62.300 0.148 0.000 1.050 324 V CB 1.335 33.235 31.823 0.129 0.000 0.984 324 V HN 0.315 nan 8.190 nan 0.000 0.482 325 T N 3.036 117.663 114.554 0.120 0.000 2.887 325 T HA 0.823 5.173 4.350 0.000 0.000 0.288 325 T C -0.893 173.849 174.700 0.070 0.000 1.021 325 T CA -0.660 61.501 62.100 0.100 0.000 1.000 325 T CB 1.605 70.471 68.868 -0.005 0.000 1.034 325 T HN 0.337 nan 8.240 nan 0.000 0.467 326 I N 2.314 122.918 120.570 0.056 0.000 2.499 326 I HA 0.547 4.717 4.170 0.000 0.000 0.288 326 I C -0.121 175.964 176.117 -0.053 0.000 1.048 326 I CA -1.071 60.220 61.300 -0.016 0.000 1.062 326 I CB 2.196 40.207 38.000 0.018 0.000 1.238 326 I HN 0.801 nan 8.210 nan 0.000 0.426 327 R N 4.713 125.160 120.500 -0.089 0.000 2.807 327 R HA 0.711 5.051 4.340 0.000 0.000 0.276 327 R C -1.938 174.285 176.300 -0.128 0.000 0.979 327 R CA -0.682 55.386 56.100 -0.053 0.000 0.928 327 R CB 1.839 32.097 30.300 -0.070 0.000 1.191 327 R HN 0.279 nan 8.270 nan 0.000 0.471 328 F N 1.313 121.221 119.950 -0.070 0.000 2.458 328 F HA 0.469 4.996 4.527 0.000 0.000 0.336 328 F C 1.387 177.001 175.800 -0.311 0.000 1.114 328 F CA 0.762 58.715 58.000 -0.079 0.000 0.987 328 F CB 2.038 41.061 39.000 0.038 0.000 1.130 328 F HN 1.047 nan 8.300 nan 0.000 0.458 329 G N 2.956 111.470 108.800 -0.478 0.000 2.652 329 G HA2 -0.306 3.654 3.960 0.000 0.000 0.318 329 G HA3 -0.306 3.654 3.960 0.000 0.000 0.318 329 G C 0.608 175.332 174.900 -0.293 0.000 1.295 329 G CA 0.402 45.008 45.100 -0.823 0.000 0.999 329 G HN 0.575 nan 8.290 nan 0.000 0.548 330 E N 0.125 120.196 120.200 -0.215 0.000 2.437 330 E HA 0.351 4.702 4.350 0.000 0.000 0.195 330 E C 0.064 176.622 176.600 -0.070 0.000 1.029 330 E CA 0.100 56.439 56.400 -0.102 0.000 0.948 330 E CB 0.761 30.423 29.700 -0.063 0.000 1.082 330 E HN 0.267 nan 8.360 nan 0.000 0.456 331 V N 1.812 121.688 119.914 -0.063 0.000 2.326 331 V HA 0.116 4.236 4.120 0.000 0.000 0.281 331 V C 0.121 176.200 176.094 -0.025 0.000 1.015 331 V CA -0.763 61.519 62.300 -0.029 0.000 0.823 331 V CB 1.579 33.401 31.823 -0.002 0.000 1.009 331 V HN 0.102 nan 8.190 nan 0.000 0.436 332 E N 3.639 123.806 120.200 -0.055 0.000 2.257 332 E HA 0.232 4.582 4.350 0.000 0.000 0.278 332 E C 0.638 177.156 176.600 -0.137 0.000 1.049 332 E CA -0.187 56.162 56.400 -0.085 0.000 0.876 332 E CB 1.412 31.057 29.700 -0.092 0.000 1.035 332 E HN 0.619 nan 8.360 nan 0.000 0.419 333 V N 2.731 122.514 119.914 -0.218 0.000 3.645 333 V HA 0.317 4.437 4.120 0.000 0.000 0.275 333 V C -0.287 175.363 176.094 -0.741 0.000 1.356 333 V CA -0.177 61.854 62.300 -0.448 0.000 1.051 333 V CB -0.370 31.110 31.823 -0.572 0.000 0.828 333 V HN 0.628 nan 8.190 nan 0.000 0.441 334 Y N 2.157 122.071 120.300 -0.644 0.000 2.479 334 Y HA 0.790 5.340 4.550 0.000 0.000 0.338 334 Y C -3.105 172.631 175.900 -0.274 0.000 1.055 334 Y CA -2.393 55.358 58.100 -0.582 0.000 1.023 334 Y CB 2.923 40.995 38.460 -0.645 0.000 1.287 334 Y HN -0.055 nan 8.280 nan 0.000 0.447 335 P HA 0.266 nan 4.420 nan 0.000 0.276 335 P C -2.835 174.110 177.300 -0.593 0.000 1.252 335 P CA -1.629 60.674 63.100 -1.329 0.000 0.802 335 P CB 0.667 31.839 31.700 -0.879 0.000 1.035 336 P HA 0.175 nan 4.420 nan 0.000 0.275 336 P C 0.286 177.497 177.300 -0.147 0.000 1.227 336 P CA -0.104 62.895 63.100 -0.170 0.000 0.781 336 P CB 0.766 32.445 31.700 -0.035 0.000 0.906 337 K N 1.247 121.584 120.400 -0.104 0.000 2.284 337 K HA 0.262 4.582 4.320 0.000 0.000 0.198 337 K C 1.133 177.701 176.600 -0.053 0.000 1.048 337 K CA 0.596 56.833 56.287 -0.085 0.000 0.987 337 K CB 0.053 32.507 32.500 -0.077 0.000 0.800 337 K HN 0.573 nan 8.250 nan 0.000 0.486 338 A N 0.327 123.126 122.820 -0.035 0.000 3.077 338 A HA 0.468 4.788 4.320 0.000 0.000 0.179 338 A C -0.059 177.522 177.584 -0.005 0.000 0.929 338 A CA -0.327 51.699 52.037 -0.019 0.000 1.294 338 A CB 0.104 19.096 19.000 -0.015 0.000 1.984 338 A HN -0.017 nan 8.150 nan 0.000 0.732 339 R N -0.296 120.207 120.500 0.004 0.000 3.251 339 R HA 0.387 4.727 4.340 0.000 0.000 0.284 339 R C 0.959 177.278 176.300 0.032 0.000 1.053 339 R CA 1.315 57.425 56.100 0.016 0.000 1.173 339 R CB -1.133 29.177 30.300 0.016 0.000 1.144 339 R HN 2.248 nan 8.270 nan 0.000 0.529 340 G N -0.462 108.362 108.800 0.039 0.000 2.787 340 G HA2 -0.192 3.768 3.960 0.000 0.000 0.685 340 G HA3 -0.192 3.768 3.960 0.000 0.000 0.685 340 G C -0.653 174.275 174.900 0.046 0.000 1.437 340 G CA -0.042 45.078 45.100 0.034 0.000 0.872 340 G HN 0.554 nan 8.290 nan 0.000 0.566 341 D N 0.814 121.241 120.400 0.044 0.000 2.363 341 D HA 0.211 4.851 4.640 0.000 0.000 0.214 341 D C 1.958 178.287 176.300 0.048 0.000 1.093 341 D CA 0.642 54.676 54.000 0.056 0.000 0.837 341 D CB 0.499 41.330 40.800 0.051 0.000 0.948 341 D HN 0.593 nan 8.370 nan 0.000 0.507 342 Q N 0.651 120.471 119.800 0.034 0.000 1.840 342 Q HA -0.365 3.975 4.340 0.000 0.000 0.180 342 Q C 0.681 176.696 176.000 0.026 0.000 2.924 342 Q CA 3.402 59.221 55.803 0.026 0.000 0.294 342 Q CB -0.942 27.811 28.738 0.024 0.000 0.300 342 Q HN 0.452 nan 8.270 nan 0.000 0.384 343 A N -1.222 121.621 122.820 0.039 0.000 5.133 343 A HA -0.059 4.261 4.320 0.000 0.000 0.115 343 A C 0.430 178.038 177.584 0.040 0.000 1.246 343 A CA 0.808 52.866 52.037 0.035 0.000 1.123 343 A CB -1.916 17.094 19.000 0.017 0.000 0.658 343 A HN 0.439 nan 8.150 nan 0.000 0.551 344 D N 0.803 121.246 120.400 0.071 0.000 2.355 344 D HA -0.263 4.377 4.640 0.000 0.000 0.192 344 D C 1.432 177.795 176.300 0.105 0.000 1.014 344 D CA 2.707 56.787 54.000 0.133 0.000 0.862 344 D CB 0.089 41.017 40.800 0.214 0.000 0.986 344 D HN 0.634 nan 8.370 nan 0.000 0.456 345 D N 0.443 120.888 120.400 0.075 0.000 2.380 345 D HA -0.208 4.432 4.640 0.000 0.000 0.198 345 D C 0.668 176.992 176.300 0.040 0.000 1.027 345 D CA 1.642 55.672 54.000 0.049 0.000 0.880 345 D CB -1.178 39.642 40.800 0.033 0.000 1.064 345 D HN 0.390 nan 8.370 nan 0.000 0.465 346 A N -0.322 122.515 122.820 0.030 0.000 2.548 346 A HA 0.305 4.625 4.320 0.000 0.000 0.247 346 A C 0.800 178.400 177.584 0.025 0.000 1.067 346 A CA 0.209 52.259 52.037 0.022 0.000 0.757 346 A CB 0.050 19.058 19.000 0.014 0.000 0.996 346 A HN 0.422 nan 8.150 nan 0.000 0.504 347 L N 0.388 121.625 121.223 0.023 0.000 1.942 347 L HA -0.184 4.157 4.340 0.000 0.000 0.500 347 L C 1.929 178.822 176.870 0.037 0.000 0.726 347 L CA 1.921 56.774 54.840 0.021 0.000 3.252 347 L CB -1.297 40.770 42.059 0.014 0.000 0.663 347 L HN 0.814 nan 8.230 nan 0.000 0.778 348 R N 0.032 120.574 120.500 0.070 0.000 2.091 348 R HA -0.056 4.285 4.340 0.000 0.000 0.238 348 R C 1.859 178.173 176.300 0.023 0.000 1.136 348 R CA 1.908 58.053 56.100 0.074 0.000 0.959 348 R CB -0.366 30.000 30.300 0.110 0.000 0.856 348 R HN 0.615 nan 8.270 nan 0.000 0.437 349 A N 0.492 123.325 122.820 0.023 0.000 1.978 349 A HA -0.152 4.168 4.320 0.000 0.000 0.220 349 A C 2.217 179.810 177.584 0.014 0.000 1.170 349 A CA 1.832 53.876 52.037 0.012 0.000 0.636 349 A CB -0.453 18.555 19.000 0.013 0.000 0.810 349 A HN 0.471 nan 8.150 nan 0.000 0.448 350 A N -0.884 121.949 122.820 0.020 0.000 1.935 350 A HA 0.165 4.485 4.320 0.000 0.000 0.214 350 A C 2.156 179.768 177.584 0.046 0.000 1.178 350 A CA 1.276 53.331 52.037 0.030 0.000 0.640 350 A CB -0.684 18.331 19.000 0.025 0.000 0.825 350 A HN 0.325 nan 8.150 nan 0.000 0.447 351 V N 0.273 120.203 119.914 0.026 0.000 2.343 351 V HA -0.283 3.837 4.120 0.000 0.000 0.247 351 V C 3.068 179.163 176.094 0.003 0.000 1.051 351 V CA 1.880 64.187 62.300 0.012 0.000 1.036 351 V CB -1.295 30.454 31.823 -0.123 0.000 0.654 351 V HN 0.598 nan 8.190 nan 0.000 0.451 352 A N -0.585 122.220 122.820 -0.026 0.000 1.927 352 A HA -0.300 4.021 4.320 0.000 0.000 0.220 352 A C 2.276 179.864 177.584 0.007 0.000 1.185 352 A CA 2.130 54.152 52.037 -0.025 0.000 0.639 352 A CB -0.510 18.476 19.000 -0.023 0.000 0.820 352 A HN 0.511 nan 8.150 nan 0.000 0.451 353 E N -0.959 119.261 120.200 0.034 0.000 2.051 353 E HA -0.216 4.135 4.350 0.000 0.000 0.192 353 E C 1.885 178.527 176.600 0.071 0.000 0.991 353 E CA 1.718 58.144 56.400 0.044 0.000 0.799 353 E CB -0.479 29.251 29.700 0.050 0.000 0.748 353 E HN 0.891 nan 8.360 nan 0.000 0.449 354 H N -0.027 119.056 119.070 0.023 0.000 2.387 354 H HA -0.080 4.476 4.556 0.000 0.000 0.299 354 H C 1.851 177.211 175.328 0.054 0.000 1.090 354 H CA 1.126 57.202 56.048 0.048 0.000 1.332 354 H CB -0.082 29.728 29.762 0.080 0.000 1.386 354 H HN 0.023 nan 8.280 nan 0.000 0.516 355 L N 0.942 122.180 121.223 0.026 0.000 2.187 355 L HA -0.125 4.215 4.340 0.000 0.000 0.213 355 L C 2.202 179.030 176.870 -0.070 0.000 1.100 355 L CA 1.458 56.284 54.840 -0.023 0.000 0.765 355 L CB -0.737 41.321 42.059 -0.002 0.000 0.904 355 L HN 0.365 nan 8.230 nan 0.000 0.437 356 R N -0.602 119.861 120.500 -0.061 0.000 2.189 356 R HA 0.002 4.342 4.340 0.000 0.000 0.223 356 R C 1.158 177.417 176.300 -0.067 0.000 1.092 356 R CA 0.595 56.662 56.100 -0.056 0.000 0.989 356 R CB -0.554 29.725 30.300 -0.035 0.000 0.876 356 R HN 0.416 nan 8.270 nan 0.000 0.457 357 G N 1.804 110.539 108.800 -0.109 0.000 2.594 357 G HA2 -0.060 3.900 3.960 0.000 0.000 0.243 357 G HA3 -0.060 3.900 3.960 0.000 0.000 0.243 357 G C 0.314 175.166 174.900 -0.080 0.000 1.229 357 G CA -0.215 44.821 45.100 -0.107 0.000 0.843 357 G HN 0.222 nan 8.290 nan 0.000 0.578 358 D N -0.893 119.480 120.400 -0.046 0.000 2.355 358 D HA -0.028 4.612 4.640 0.000 0.000 0.218 358 D C 0.394 176.688 176.300 -0.010 0.000 1.004 358 D CA 0.546 54.535 54.000 -0.018 0.000 0.880 358 D CB 0.247 41.045 40.800 -0.003 0.000 0.911 358 D HN 0.534 nan 8.370 nan 0.000 0.528 359 E N 0.221 120.402 120.200 -0.032 0.000 2.216 359 E HA 0.469 4.820 4.350 0.000 0.000 0.260 359 E C -1.195 175.385 176.600 -0.033 0.000 0.880 359 E CA -0.800 55.599 56.400 -0.001 0.000 0.765 359 E CB 2.904 32.620 29.700 0.026 0.000 1.174 359 E HN -0.131 nan 8.360 nan 0.000 0.417 360 V N 3.240 123.173 119.914 0.033 0.000 2.513 360 V HA 0.329 4.450 4.120 0.000 0.000 0.299 360 V C -0.185 176.042 176.094 0.222 0.000 1.035 360 V CA -0.802 61.560 62.300 0.103 0.000 0.889 360 V CB 1.928 33.823 31.823 0.120 0.000 0.988 360 V HN 0.424 nan 8.190 nan 0.000 0.440 361 V N 6.055 126.217 119.914 0.414 0.000 2.435 361 V HA 0.543 4.664 4.120 0.000 0.000 0.290 361 V C -0.266 175.820 176.094 -0.013 0.000 1.030 361 V CA -0.466 61.924 62.300 0.149 0.000 0.881 361 V CB 1.741 33.619 31.823 0.092 0.000 0.983 361 V HN 0.669 nan 8.190 nan 0.000 0.445 362 I N 3.856 124.332 120.570 -0.156 0.000 2.411 362 I HA 0.554 4.724 4.170 0.000 0.000 0.284 362 I C 0.677 176.652 176.117 -0.237 0.000 1.012 362 I CA -0.252 60.828 61.300 -0.368 0.000 1.119 362 I CB 1.689 39.410 38.000 -0.465 0.000 1.261 362 I HN 0.736 nan 8.210 nan 0.000 0.448 363 G N 7.230 115.902 108.800 -0.213 0.000 2.348 363 G HA2 0.788 4.748 3.960 0.000 0.000 0.312 363 G HA3 0.788 4.748 3.960 0.000 0.000 0.312 363 G C -0.756 174.068 174.900 -0.126 0.000 1.126 363 G CA -0.358 44.659 45.100 -0.138 0.000 0.865 363 G HN 0.508 nan 8.290 nan 0.000 0.474 364 I N 1.617 122.133 120.570 -0.090 0.000 2.534 364 I HA 0.296 4.466 4.170 0.000 0.000 0.288 364 I C -1.278 174.817 176.117 -0.038 0.000 1.077 364 I CA -0.693 60.570 61.300 -0.062 0.000 1.051 364 I CB 2.637 40.600 38.000 -0.063 0.000 1.234 364 I HN 0.367 nan 8.210 nan 0.000 0.425 365 D N 6.378 126.766 120.400 -0.020 0.000 2.505 365 D HA 0.398 5.038 4.640 0.000 0.000 0.249 365 D C 0.101 176.403 176.300 0.003 0.000 1.082 365 D CA -0.407 53.586 54.000 -0.012 0.000 0.839 365 D CB 2.344 43.135 40.800 -0.016 0.000 1.317 365 D HN 0.488 nan 8.370 nan 0.000 0.497 366 L N 2.768 123.992 121.223 0.002 0.000 2.585 366 L HA 0.224 4.564 4.340 0.000 0.000 0.226 366 L C 1.382 178.259 176.870 0.011 0.000 1.113 366 L CA 0.126 54.972 54.840 0.009 0.000 0.876 366 L CB -0.018 42.042 42.059 0.003 0.000 1.072 366 L HN 0.658 nan 8.230 nan 0.000 0.468 367 A N 0.462 123.285 122.820 0.005 0.000 2.783 367 A HA -0.235 4.085 4.320 0.000 0.000 0.292 367 A C 1.085 178.671 177.584 0.003 0.000 1.495 367 A CA 1.249 53.288 52.037 0.002 0.000 0.787 367 A CB -2.102 16.900 19.000 0.004 0.000 1.017 367 A HN 0.500 nan 8.150 nan 0.000 0.516 368 I N -2.748 117.824 120.570 0.002 0.000 2.899 368 I HA 0.447 4.617 4.170 0.000 0.000 0.257 368 I C 1.595 177.713 176.117 0.001 0.000 1.115 368 I CA 1.011 62.312 61.300 0.002 0.000 1.451 368 I CB -0.012 37.989 38.000 0.002 0.000 1.251 368 I HN 0.733 nan 8.210 nan 0.000 0.456 369 A N -0.152 122.669 122.820 0.001 0.000 4.616 369 A HA 0.323 4.643 4.320 0.000 0.000 0.148 369 A C -0.638 176.946 177.584 -0.000 0.000 0.866 369 A CA -0.214 51.824 52.037 0.000 0.000 1.392 369 A CB 0.022 19.023 19.000 0.001 0.000 2.279 369 A HN 0.060 nan 8.150 nan 0.000 1.006 370 D N 0.415 120.816 120.400 0.002 0.000 2.469 370 D HA 0.262 4.902 4.640 0.000 0.000 0.215 370 D C 0.708 177.013 176.300 0.008 0.000 1.154 370 D CA 0.666 54.667 54.000 0.001 0.000 0.832 370 D CB 0.354 41.153 40.800 -0.001 0.000 1.008 370 D HN 0.639 nan 8.370 nan 0.000 0.506 371 G N 0.878 109.687 108.800 0.015 0.000 2.340 371 G HA2 0.404 4.364 3.960 0.000 0.000 0.245 371 G HA3 0.404 4.364 3.960 0.000 0.000 0.245 371 G C -0.249 174.675 174.900 0.041 0.000 1.294 371 G CA 0.064 45.184 45.100 0.033 0.000 0.896 371 G HN 0.161 nan 8.290 nan 0.000 0.522 372 A N 1.647 124.507 122.820 0.066 0.000 2.455 372 A HA 0.823 5.143 4.320 0.000 0.000 0.300 372 A C -1.505 176.152 177.584 0.121 0.000 1.040 372 A CA -0.583 51.486 52.037 0.053 0.000 0.697 372 A CB 1.541 20.535 19.000 -0.010 0.000 1.265 372 A HN 0.857 nan 8.150 nan 0.000 0.407 373 F N 0.473 120.393 119.950 -0.051 0.000 2.635 373 F HA 0.532 5.059 4.527 0.000 0.000 0.314 373 F C -0.189 175.553 175.800 -0.097 0.000 1.119 373 F CA 0.157 58.121 58.000 -0.059 0.000 1.000 373 F CB 2.401 41.369 39.000 -0.053 0.000 1.278 373 F HN 0.519 nan 8.300 nan 0.000 0.446 374 T N 4.766 119.209 114.554 -0.184 0.000 2.794 374 T HA 0.665 5.015 4.350 0.000 0.000 0.280 374 T C -0.718 173.882 174.700 -0.167 0.000 0.987 374 T CA -0.550 61.426 62.100 -0.206 0.000 0.993 374 T CB 1.251 69.942 68.868 -0.295 0.000 0.939 374 T HN 0.535 nan 8.240 nan 0.000 0.449 375 V N 1.239 120.992 119.914 -0.268 0.000 3.046 375 V HA 0.818 4.938 4.120 0.000 0.000 0.316 375 V C -1.753 173.988 176.094 -0.589 0.000 1.104 375 V CA -1.171 60.969 62.300 -0.267 0.000 1.006 375 V CB 1.471 33.273 31.823 -0.036 0.000 1.058 375 V HN 0.809 nan 8.190 nan 0.000 0.440 376 Y N 0.654 120.967 120.300 0.022 0.000 2.462 376 Y HA 0.936 5.486 4.550 0.000 0.000 0.346 376 Y C 0.663 176.565 175.900 0.003 0.000 0.976 376 Y CA 0.161 58.262 58.100 0.001 0.000 1.044 376 Y CB 2.540 40.986 38.460 -0.023 0.000 1.230 376 Y HN 1.191 nan 8.280 nan 0.000 0.455 377 G N -0.171 108.710 108.800 0.136 0.000 2.664 377 G HA2 0.619 4.579 3.960 0.000 0.000 0.303 377 G HA3 0.619 4.579 3.960 0.000 0.000 0.303 377 G C -1.300 173.641 174.900 0.070 0.000 1.243 377 G CA -0.270 44.876 45.100 0.076 0.000 0.826 377 G HN 1.076 nan 8.290 nan 0.000 0.498 378 C N -0.789 118.535 119.300 0.040 0.000 3.314 378 C HA 0.812 5.272 4.460 0.000 0.000 0.344 378 C C -0.922 174.085 174.990 0.028 0.000 1.461 378 C CA -0.415 58.630 59.018 0.044 0.000 1.249 378 C CB 1.230 28.995 27.740 0.042 0.000 1.632 378 C HN 1.013 nan 8.230 nan 0.000 0.452 379 D N 0.602 121.033 120.400 0.050 0.000 2.377 379 D HA 0.466 5.106 4.640 0.000 0.000 0.245 379 D C -0.683 175.596 176.300 -0.035 0.000 1.196 379 D CA -0.290 53.742 54.000 0.053 0.000 0.962 379 D CB 0.732 41.625 40.800 0.154 0.000 1.127 379 D HN 0.658 nan 8.370 nan 0.000 0.471 380 L N 0.568 121.740 121.223 -0.084 0.000 2.282 380 L HA 0.465 4.805 4.340 0.000 0.000 0.288 380 L C -0.241 176.419 176.870 -0.351 0.000 1.033 380 L CA 0.042 54.768 54.840 -0.189 0.000 0.807 380 L CB 1.062 43.019 42.059 -0.169 0.000 1.209 380 L HN 0.741 nan 8.230 nan 0.000 0.423 381 T N -0.190 114.177 114.554 -0.310 0.000 2.916 381 T HA 0.431 4.781 4.350 0.000 0.000 0.292 381 T C 0.671 175.283 174.700 -0.146 0.000 1.055 381 T CA -0.681 61.139 62.100 -0.466 0.000 1.009 381 T CB 1.265 69.971 68.868 -0.270 0.000 1.118 381 T HN 0.643 nan 8.240 nan 0.000 0.497 382 E N 1.020 121.148 120.200 -0.120 0.000 2.160 382 E HA -0.112 4.238 4.350 0.000 0.000 0.195 382 E C 2.189 178.798 176.600 0.015 0.000 0.991 382 E CA 1.332 57.724 56.400 -0.015 0.000 0.810 382 E CB -0.570 29.137 29.700 0.013 0.000 0.742 382 E HN 0.895 nan 8.360 nan 0.000 0.466 383 G N 0.616 109.426 108.800 0.016 0.000 2.422 383 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 383 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 383 G C 1.371 176.291 174.900 0.033 0.000 1.146 383 G CA 0.776 45.892 45.100 0.027 0.000 0.769 383 G HN 0.284 nan 8.290 nan 0.000 0.547 384 Y N 1.156 121.430 120.300 -0.043 0.000 2.097 384 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 384 Y C 2.895 178.779 175.900 -0.027 0.000 1.152 384 Y CA 1.989 60.069 58.100 -0.033 0.000 1.136 384 Y CB -0.343 38.091 38.460 -0.044 0.000 0.975 384 Y HN 0.049 nan 8.280 nan 0.000 0.498 385 V N 0.458 120.442 119.914 0.117 0.000 2.261 385 V HA -0.329 3.791 4.120 0.000 0.000 0.246 385 V C 2.479 178.547 176.094 -0.044 0.000 1.047 385 V CA 2.374 64.705 62.300 0.051 0.000 1.015 385 V CB -0.748 31.118 31.823 0.072 0.000 0.642 385 V HN 0.312 nan 8.190 nan 0.000 0.446 386 R N -0.489 119.993 120.500 -0.030 0.000 2.080 386 R HA -0.166 4.174 4.340 0.000 0.000 0.236 386 R C 2.395 178.655 176.300 -0.067 0.000 1.137 386 R CA 1.925 58.003 56.100 -0.036 0.000 0.943 386 R CB -0.489 29.801 30.300 -0.017 0.000 0.846 386 R HN 0.492 nan 8.270 nan 0.000 0.431 387 L N 0.859 122.026 121.223 -0.095 0.000 2.013 387 L HA -0.253 4.087 4.340 0.000 0.000 0.212 387 L C 1.397 178.175 176.870 -0.154 0.000 1.073 387 L CA 1.706 56.475 54.840 -0.119 0.000 0.753 387 L CB -0.270 41.703 42.059 -0.143 0.000 0.890 387 L HN 0.325 nan 8.230 nan 0.000 0.432 388 N N -1.044 117.511 118.700 -0.241 0.000 2.463 388 N HA -0.046 4.694 4.740 0.000 0.000 0.181 388 N C 1.713 177.148 175.510 -0.125 0.000 1.078 388 N CA 0.959 53.869 53.050 -0.234 0.000 0.902 388 N CB 0.386 38.614 38.487 -0.432 0.000 0.970 388 N HN 0.325 nan 8.380 nan 0.000 0.451 389 S N 0.392 116.038 115.700 -0.091 0.000 2.421 389 S HA 0.082 4.552 4.470 0.000 0.000 0.224 389 S C 0.846 175.422 174.600 -0.040 0.000 1.035 389 S CA 0.525 58.696 58.200 -0.048 0.000 0.953 389 S CB 0.605 63.786 63.200 -0.031 0.000 0.810 389 S HN 0.334 nan 8.310 nan 0.000 0.497 390 E N 0.000 120.173 120.200 -0.045 0.000 2.725 390 E HA 0.000 4.350 4.350 0.000 0.000 0.291 390 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 390 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440