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 1knu_1_A DATA FIRST_RESID 204 DATA SEQUENCE LNPESADLRA LAKHLYDSYI KSFPLTKAKA RAILTGKTTD KSPFVIYDMN DATA SEQUENCE SLMMGEDKIK FKHXXXXXXX XKEVAIRIFQ GCQFRSVEAV QEITEYAKSI DATA SEQUENCE PGFVNLDLND QVTLLKYGVH EIIYTMLASL MNKDGVLISE GQGFMTREFL DATA SEQUENCE KSLRKPFGDF MEPKFEFAVK FNALELDDSD LAIFIAVIIL SGDRPGLLNV DATA SEQUENCE KPIEDIQDNL LQALELQLKL NHPESSQLFA KLLQKMTDLR QIVTEHVQLL DATA SEQUENCE QVIKKTETDM SLHPLLQEIY KDL 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 204 L HA 0.000 nan 4.340 nan 0.000 0.249 204 L C 0.000 176.866 176.870 -0.006 0.000 1.165 204 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 204 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 205 N N 1.095 119.792 118.700 -0.004 0.000 2.642 205 N HA 0.225 4.965 4.740 -0.001 0.000 0.308 205 N C -1.790 173.719 175.510 -0.003 0.000 1.914 205 N CA -0.475 52.573 53.050 -0.004 0.000 0.893 205 N CB 1.363 39.849 38.487 -0.002 0.000 1.322 205 N HN 0.270 nan 8.380 nan 0.000 0.490 206 P HA -0.044 nan 4.420 nan 0.000 0.201 206 P C 0.934 178.232 177.300 -0.003 0.000 1.038 206 P CA 0.957 64.055 63.100 -0.003 0.000 0.756 206 P CB 0.143 31.841 31.700 -0.004 0.000 0.626 207 E N 0.125 120.322 120.200 -0.004 0.000 2.511 207 E HA -0.008 4.341 4.350 -0.001 0.000 0.196 207 E C 1.637 178.233 176.600 -0.006 0.000 1.066 207 E CA 0.406 56.803 56.400 -0.004 0.000 0.871 207 E CB -0.613 29.084 29.700 -0.005 0.000 0.863 207 E HN 0.131 nan 8.360 nan 0.000 0.520 208 S N 1.648 117.343 115.700 -0.008 0.000 2.370 208 S HA -0.137 4.332 4.470 -0.001 0.000 0.226 208 S C 2.150 176.748 174.600 -0.004 0.000 1.033 208 S CA 1.301 59.495 58.200 -0.010 0.000 1.011 208 S CB -0.308 62.885 63.200 -0.011 0.000 0.852 208 S HN 0.555 nan 8.310 nan 0.000 0.457 209 A N 2.311 125.131 122.820 0.000 0.000 1.892 209 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 209 A C 1.902 179.492 177.584 0.009 0.000 1.188 209 A CA 1.958 53.999 52.037 0.006 0.000 0.631 209 A CB -0.896 18.108 19.000 0.007 0.000 0.822 209 A HN 0.362 nan 8.150 nan 0.000 0.447 210 D N -0.031 120.373 120.400 0.006 0.000 2.104 210 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 210 D C 1.979 178.283 176.300 0.008 0.000 0.994 210 D CA 1.297 55.301 54.000 0.006 0.000 0.830 210 D CB -0.349 40.451 40.800 0.001 0.000 0.959 210 D HN 0.487 nan 8.370 nan 0.000 0.452 211 L N 0.399 121.624 121.223 0.003 0.000 2.046 211 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 211 L C 2.530 179.409 176.870 0.015 0.000 1.077 211 L CA 0.827 55.669 54.840 0.003 0.000 0.747 211 L CB -0.304 41.748 42.059 -0.011 0.000 0.896 211 L HN -0.066 nan 8.230 nan 0.000 0.432 212 R N 0.455 120.964 120.500 0.015 0.000 2.081 212 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 212 R C 2.341 178.670 176.300 0.049 0.000 1.131 212 R CA 1.423 57.538 56.100 0.025 0.000 0.960 212 R CB -1.108 29.204 30.300 0.019 0.000 0.856 212 R HN 0.347 nan 8.270 nan 0.000 0.436 213 A N 1.245 124.093 122.820 0.046 0.000 1.908 213 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 213 A C 2.199 179.839 177.584 0.094 0.000 1.181 213 A CA 1.336 53.413 52.037 0.066 0.000 0.627 213 A CB -0.541 18.488 19.000 0.048 0.000 0.818 213 A HN 0.225 nan 8.150 nan 0.000 0.445 214 L N -0.413 120.849 121.223 0.064 0.000 2.056 214 L HA 0.008 4.347 4.340 -0.001 0.000 0.207 214 L C 2.680 179.627 176.870 0.128 0.000 1.078 214 L CA 2.041 56.920 54.840 0.064 0.000 0.749 214 L CB -0.863 41.206 42.059 0.017 0.000 0.901 214 L HN 0.347 nan 8.230 nan 0.000 0.433 215 A N -0.303 122.579 122.820 0.103 0.000 1.865 215 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 215 A C 2.331 180.019 177.584 0.173 0.000 1.191 215 A CA 2.253 54.357 52.037 0.113 0.000 0.623 215 A CB -0.592 18.443 19.000 0.058 0.000 0.826 215 A HN 0.496 nan 8.150 nan 0.000 0.444 216 K N -1.296 119.204 120.400 0.166 0.000 2.063 216 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 216 K C 2.208 178.940 176.600 0.220 0.000 1.048 216 K CA 1.456 57.863 56.287 0.199 0.000 0.928 216 K CB -0.398 32.188 32.500 0.142 0.000 0.713 216 K HN 0.698 nan 8.250 nan 0.000 0.442 217 H N 1.233 120.372 119.070 0.115 0.000 2.319 217 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 217 H C 1.892 177.306 175.328 0.143 0.000 1.092 217 H CA 1.731 57.838 56.048 0.099 0.000 1.302 217 H CB -0.123 29.677 29.762 0.064 0.000 1.373 217 H HN 0.114 nan 8.280 nan 0.000 0.497 218 L N -0.533 120.938 121.223 0.413 0.000 2.056 218 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 218 L C 2.672 179.820 176.870 0.463 0.000 1.078 218 L CA 1.161 56.267 54.840 0.442 0.000 0.749 218 L CB -0.743 41.546 42.059 0.383 0.000 0.901 218 L HN 0.215 nan 8.230 nan 0.000 0.433 219 Y N 1.328 121.740 120.300 0.187 0.000 2.165 219 Y HA -0.320 4.229 4.550 -0.000 0.000 0.286 219 Y C 2.268 178.275 175.900 0.178 0.000 1.155 219 Y CA 1.705 59.878 58.100 0.122 0.000 1.164 219 Y CB -0.539 37.952 38.460 0.052 0.000 0.978 219 Y HN 0.307 nan 8.280 nan 0.000 0.513 220 D N -0.964 119.489 120.400 0.089 0.000 2.104 220 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 220 D C 2.092 178.392 176.300 0.000 0.000 0.994 220 D CA 2.114 56.077 54.000 -0.061 0.000 0.830 220 D CB -0.118 40.633 40.800 -0.082 0.000 0.959 220 D HN 0.333 nan 8.370 nan 0.000 0.452 221 S N -1.163 114.585 115.700 0.082 0.000 2.399 221 S HA -0.165 4.305 4.470 -0.001 0.000 0.231 221 S C 1.756 176.513 174.600 0.260 0.000 1.022 221 S CA 0.830 59.111 58.200 0.135 0.000 0.983 221 S CB -0.681 62.622 63.200 0.171 0.000 0.803 221 S HN 0.470 nan 8.310 nan 0.000 0.480 222 Y N 2.401 122.843 120.300 0.236 0.000 2.145 222 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 222 Y C 1.998 177.949 175.900 0.086 0.000 1.145 222 Y CA 1.321 59.501 58.100 0.133 0.000 1.148 222 Y CB -0.248 38.329 38.460 0.195 0.000 0.981 222 Y HN 0.096 nan 8.280 nan 0.000 0.507 223 I N 0.829 121.524 120.570 0.209 0.000 2.226 223 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 223 I C 1.989 178.069 176.117 -0.063 0.000 1.100 223 I CA 1.689 63.011 61.300 0.037 0.000 1.374 223 I CB -1.170 36.772 38.000 -0.098 0.000 1.057 223 I HN 0.315 nan 8.210 nan 0.000 0.413 224 K N 0.217 120.571 120.400 -0.077 0.000 2.288 224 K HA -0.008 4.312 4.320 -0.001 0.000 0.201 224 K C 2.018 178.501 176.600 -0.197 0.000 1.048 224 K CA 0.930 57.150 56.287 -0.111 0.000 0.956 224 K CB 0.027 32.474 32.500 -0.088 0.000 0.746 224 K HN 0.161 nan 8.250 nan 0.000 0.461 225 S N -0.018 115.476 115.700 -0.343 0.000 2.492 225 S HA 0.157 4.626 4.470 -0.001 0.000 0.218 225 S C -0.152 173.920 174.600 -0.880 0.000 1.016 225 S CA 0.076 57.894 58.200 -0.637 0.000 0.916 225 S CB 0.255 62.958 63.200 -0.828 0.000 0.791 225 S HN 0.063 nan 8.310 nan 0.000 0.513 226 F N 2.459 122.236 119.950 -0.288 0.000 2.382 226 F HA 0.403 4.930 4.527 -0.001 0.000 0.361 226 F C -1.684 173.987 175.800 -0.214 0.000 1.109 226 F CA -2.599 55.209 58.000 -0.319 0.000 1.031 226 F CB 1.108 39.768 39.000 -0.566 0.000 1.234 226 F HN -0.086 nan 8.300 nan 0.000 0.445 227 P HA -0.131 nan 4.420 nan 0.000 0.218 227 P C 0.298 177.609 177.300 0.018 0.000 1.149 227 P CA 0.948 64.045 63.100 -0.005 0.000 0.817 227 P CB 0.781 32.473 31.700 -0.013 0.000 0.785 228 L N 1.666 122.904 121.223 0.024 0.000 2.297 228 L HA 0.313 4.652 4.340 -0.001 0.000 0.277 228 L C 0.288 177.170 176.870 0.021 0.000 1.040 228 L CA -0.696 54.160 54.840 0.027 0.000 0.867 228 L CB 0.302 42.376 42.059 0.024 0.000 1.244 228 L HN -0.102 nan 8.230 nan 0.000 0.433 229 T N -0.100 114.490 114.554 0.059 0.000 2.816 229 T HA 0.207 4.557 4.350 -0.001 0.000 0.282 229 T C 1.114 175.888 174.700 0.124 0.000 0.993 229 T CA -0.220 61.951 62.100 0.119 0.000 0.994 229 T CB 1.010 70.005 68.868 0.213 0.000 1.025 229 T HN 0.612 nan 8.240 nan 0.000 0.529 230 K N 0.388 120.889 120.400 0.168 0.000 2.057 230 K HA -0.066 4.253 4.320 -0.001 0.000 0.207 230 K C 2.502 179.172 176.600 0.116 0.000 1.049 230 K CA 1.225 57.592 56.287 0.134 0.000 0.931 230 K CB -0.909 31.678 32.500 0.144 0.000 0.714 230 K HN 0.726 nan 8.250 nan 0.000 0.440 231 A N 1.582 124.481 122.820 0.131 0.000 1.917 231 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 231 A C 2.065 179.700 177.584 0.086 0.000 1.182 231 A CA 2.046 54.146 52.037 0.105 0.000 0.633 231 A CB -0.522 18.551 19.000 0.121 0.000 0.819 231 A HN 0.426 nan 8.150 nan 0.000 0.448 232 K N -0.602 119.852 120.400 0.089 0.000 2.031 232 K HA 0.035 4.354 4.320 -0.001 0.000 0.205 232 K C 2.166 178.808 176.600 0.069 0.000 1.049 232 K CA 1.047 57.376 56.287 0.071 0.000 0.939 232 K CB -0.341 32.199 32.500 0.067 0.000 0.717 232 K HN 0.332 nan 8.250 nan 0.000 0.438 233 A N 1.649 124.516 122.820 0.078 0.000 1.978 233 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 233 A C 2.013 179.644 177.584 0.078 0.000 1.170 233 A CA 1.224 53.311 52.037 0.085 0.000 0.636 233 A CB -0.389 18.667 19.000 0.094 0.000 0.810 233 A HN 0.229 nan 8.150 nan 0.000 0.448 234 R N -0.614 119.928 120.500 0.071 0.000 2.075 234 R HA 0.068 4.407 4.340 -0.001 0.000 0.226 234 R C 2.422 178.745 176.300 0.039 0.000 1.114 234 R CA 1.275 57.409 56.100 0.057 0.000 0.972 234 R CB -1.219 29.115 30.300 0.056 0.000 0.869 234 R HN 0.504 nan 8.270 nan 0.000 0.437 235 A N 1.255 124.099 122.820 0.041 0.000 1.972 235 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 235 A C 2.245 179.842 177.584 0.022 0.000 1.169 235 A CA 1.141 53.196 52.037 0.030 0.000 0.635 235 A CB -0.448 18.572 19.000 0.034 0.000 0.810 235 A HN 0.181 nan 8.150 nan 0.000 0.446 236 I N -0.816 119.772 120.570 0.030 0.000 2.277 236 I HA -0.177 3.993 4.170 -0.001 0.000 0.243 236 I C 2.207 178.319 176.117 -0.010 0.000 1.094 236 I CA 0.952 62.265 61.300 0.022 0.000 1.393 236 I CB -0.335 37.694 38.000 0.049 0.000 1.078 236 I HN 0.241 nan 8.210 nan 0.000 0.417 237 L N 0.415 121.635 121.223 -0.005 0.000 2.275 237 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 237 L C 1.970 178.801 176.870 -0.064 0.000 1.119 237 L CA 1.387 56.193 54.840 -0.056 0.000 0.790 237 L CB -0.628 41.431 42.059 -0.000 0.000 0.919 237 L HN 0.406 nan 8.230 nan 0.000 0.443 238 T N -3.213 111.324 114.554 -0.029 0.000 3.251 238 T HA 0.400 4.750 4.350 -0.001 0.000 0.259 238 T C 1.273 175.956 174.700 -0.028 0.000 0.998 238 T CA 0.071 62.155 62.100 -0.028 0.000 0.905 238 T CB 0.070 68.933 68.868 -0.008 0.000 1.067 238 T HN 0.391 nan 8.240 nan 0.000 0.569 239 G N 3.120 111.897 108.800 -0.038 0.000 2.698 239 G HA2 -0.473 3.486 3.960 -0.001 0.000 0.346 239 G HA3 -0.473 3.486 3.960 -0.001 0.000 0.346 239 G C 0.613 175.503 174.900 -0.017 0.000 1.287 239 G CA 1.014 46.094 45.100 -0.032 0.000 0.990 239 G HN 0.725 nan 8.290 nan 0.000 0.545 240 K N -0.842 119.548 120.400 -0.017 0.000 3.472 240 K HA -0.213 4.107 4.320 -0.001 0.000 0.315 240 K C 0.608 177.204 176.600 -0.005 0.000 1.320 240 K CA 1.926 58.207 56.287 -0.010 0.000 0.962 240 K CB -1.939 30.557 32.500 -0.006 0.000 1.251 240 K HN 1.595 nan 8.250 nan 0.000 0.443 241 T N -4.732 109.819 114.554 -0.006 0.000 2.864 241 T HA 0.455 4.805 4.350 -0.001 0.000 0.299 241 T C 0.610 175.310 174.700 -0.001 0.000 1.166 241 T CA -0.168 61.932 62.100 -0.000 0.000 1.007 241 T CB 2.063 70.934 68.868 0.005 0.000 1.219 241 T HN 0.054 nan 8.240 nan 0.000 0.506 242 T N -2.832 111.724 114.554 0.004 0.000 3.003 242 T HA 0.217 4.566 4.350 -0.001 0.000 0.261 242 T C 0.589 175.297 174.700 0.013 0.000 1.003 242 T CA 0.201 62.304 62.100 0.006 0.000 0.917 242 T CB -0.279 68.593 68.868 0.006 0.000 1.084 242 T HN 0.523 nan 8.240 nan 0.000 0.522 243 D N 2.562 122.970 120.400 0.014 0.000 2.182 243 D HA -0.073 4.566 4.640 -0.001 0.000 0.193 243 D C 1.133 177.448 176.300 0.025 0.000 0.999 243 D CA 1.355 55.366 54.000 0.019 0.000 0.850 243 D CB 0.032 40.843 40.800 0.018 0.000 0.994 243 D HN 0.424 nan 8.370 nan 0.000 0.450 244 K N 0.085 120.502 120.400 0.028 0.000 3.084 244 K HA 0.290 4.609 4.320 -0.001 0.000 0.172 244 K C -1.197 175.428 176.600 0.043 0.000 1.078 244 K CA -0.181 56.130 56.287 0.040 0.000 0.875 244 K CB 0.655 33.181 32.500 0.043 0.000 1.064 244 K HN -0.035 nan 8.250 nan 0.000 0.597 245 S N 2.910 118.632 115.700 0.036 0.000 2.576 245 S HA 0.231 4.701 4.470 -0.001 0.000 0.276 245 S C -2.147 172.490 174.600 0.062 0.000 1.339 245 S CA -0.835 57.381 58.200 0.026 0.000 1.039 245 S CB 0.663 63.867 63.200 0.006 0.000 0.902 245 S HN 0.451 nan 8.310 nan 0.000 0.516 246 P HA 0.318 nan 4.420 nan 0.000 0.279 246 P C -0.928 176.470 177.300 0.164 0.000 1.252 246 P CA -0.629 62.556 63.100 0.142 0.000 0.811 246 P CB 0.552 32.348 31.700 0.160 0.000 1.035 247 F N 2.113 122.138 119.950 0.125 0.000 2.396 247 F HA 0.281 4.808 4.527 -0.001 0.000 0.343 247 F C -0.420 175.492 175.800 0.186 0.000 1.104 247 F CA -0.205 57.872 58.000 0.129 0.000 1.161 247 F CB 0.819 39.892 39.000 0.121 0.000 1.146 247 F HN -0.012 nan 8.300 nan 0.000 0.522 248 V N 7.944 127.621 119.914 -0.396 0.000 2.370 248 V HA 0.291 4.411 4.120 -0.001 0.000 0.279 248 V C 0.118 176.250 176.094 0.064 0.000 1.029 248 V CA -0.656 61.637 62.300 -0.012 0.000 0.870 248 V CB 1.145 32.972 31.823 0.008 0.000 0.984 248 V HN 0.543 nan 8.190 nan 0.000 0.451 249 I N 6.334 127.031 120.570 0.212 0.000 2.321 249 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 249 I C 0.293 176.406 176.117 -0.006 0.000 0.998 249 I CA -0.258 61.077 61.300 0.058 0.000 1.227 249 I CB 0.700 38.702 38.000 0.003 0.000 1.368 249 I HN 0.851 nan 8.210 nan 0.000 0.466 250 Y N 3.244 123.403 120.300 -0.235 0.000 2.610 250 Y HA 0.412 4.962 4.550 -0.001 0.000 0.254 250 Y C -0.282 175.509 175.900 -0.182 0.000 1.110 250 Y CA -0.757 57.265 58.100 -0.131 0.000 1.238 250 Y CB 0.433 38.879 38.460 -0.023 0.000 1.322 250 Y HN 0.527 nan 8.280 nan 0.000 0.547 251 D N -1.238 118.624 120.400 -0.897 0.000 2.725 251 D HA 0.066 4.705 4.640 -0.001 0.000 0.292 251 D C 0.250 176.206 176.300 -0.572 0.000 1.288 251 D CA -0.569 53.106 54.000 -0.543 0.000 0.784 251 D CB 0.744 41.336 40.800 -0.347 0.000 1.308 251 D HN 0.007 nan 8.370 nan 0.000 0.429 252 M N 1.096 120.637 119.600 -0.099 0.000 2.082 252 M HA -0.110 4.369 4.480 -0.001 0.000 0.258 252 M C 1.804 178.037 176.300 -0.111 0.000 1.069 252 M CA 2.062 57.356 55.300 -0.011 0.000 1.102 252 M CB -1.008 31.642 32.600 0.083 0.000 1.336 252 M HN 0.629 nan 8.290 nan 0.000 0.404 253 N N -1.414 117.199 118.700 -0.146 0.000 2.025 253 N HA -0.208 4.532 4.740 -0.001 0.000 0.194 253 N C 1.853 177.275 175.510 -0.147 0.000 1.044 253 N CA 1.626 54.605 53.050 -0.119 0.000 0.851 253 N CB -0.141 38.283 38.487 -0.105 0.000 1.036 253 N HN 0.369 nan 8.380 nan 0.000 0.422 254 S N 0.690 116.191 115.700 -0.331 0.000 2.359 254 S HA -0.185 4.284 4.470 -0.001 0.000 0.223 254 S C 2.065 176.643 174.600 -0.036 0.000 1.039 254 S CA 1.336 59.408 58.200 -0.214 0.000 1.042 254 S CB -0.652 62.161 63.200 -0.645 0.000 0.915 254 S HN 0.412 nan 8.310 nan 0.000 0.439 255 L N 1.094 122.193 121.223 -0.206 0.000 2.034 255 L HA -0.174 4.166 4.340 -0.001 0.000 0.217 255 L C 2.560 179.438 176.870 0.013 0.000 1.077 255 L CA 2.595 57.380 54.840 -0.092 0.000 0.769 255 L CB -0.467 41.511 42.059 -0.136 0.000 0.890 255 L HN 0.517 nan 8.230 nan 0.000 0.435 256 M N -1.394 118.199 119.600 -0.011 0.000 2.108 256 M HA -0.274 4.205 4.480 -0.001 0.000 0.261 256 M C 2.145 178.428 176.300 -0.029 0.000 1.066 256 M CA 2.087 57.387 55.300 -0.000 0.000 1.107 256 M CB -0.049 32.548 32.600 -0.004 0.000 1.356 256 M HN 0.339 nan 8.290 nan 0.000 0.406 257 M N -1.062 118.519 119.600 -0.031 0.000 2.476 257 M HA -0.027 4.453 4.480 -0.001 0.000 0.262 257 M C 2.002 178.122 176.300 -0.301 0.000 1.079 257 M CA 1.144 56.386 55.300 -0.097 0.000 1.104 257 M CB -0.680 31.928 32.600 0.013 0.000 1.409 257 M HN 0.486 nan 8.290 nan 0.000 0.467 258 G N 0.599 109.243 108.800 -0.258 0.000 2.443 258 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.219 258 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.219 258 G C 1.374 176.162 174.900 -0.186 0.000 1.131 258 G CA 0.467 45.367 45.100 -0.333 0.000 0.775 258 G HN 0.370 nan 8.290 nan 0.000 0.547 259 E N 1.615 121.746 120.200 -0.114 0.000 2.058 259 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 259 E C 1.972 178.383 176.600 -0.316 0.000 0.997 259 E CA 1.469 57.739 56.400 -0.217 0.000 0.801 259 E CB -0.398 29.244 29.700 -0.097 0.000 0.746 259 E HN 0.432 nan 8.360 nan 0.000 0.450 260 D N 1.005 121.262 120.400 -0.238 0.000 2.087 260 D HA -0.110 4.529 4.640 -0.001 0.000 0.203 260 D C 1.866 178.012 176.300 -0.256 0.000 0.976 260 D CA 1.219 55.090 54.000 -0.216 0.000 0.865 260 D CB -0.282 40.420 40.800 -0.163 0.000 1.005 260 D HN -0.064 nan 8.370 nan 0.000 0.449 261 K N -0.018 120.191 120.400 -0.319 0.000 2.144 261 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 261 K C 1.912 178.365 176.600 -0.245 0.000 1.047 261 K CA 1.160 57.246 56.287 -0.334 0.000 0.927 261 K CB -0.244 31.841 32.500 -0.693 0.000 0.716 261 K HN 0.332 nan 8.250 nan 0.000 0.454 262 I N -1.146 119.263 120.570 -0.268 0.000 2.962 262 I HA -0.012 4.158 4.170 -0.001 0.000 0.246 262 I C -0.362 175.570 176.117 -0.310 0.000 1.091 262 I CA -0.346 60.865 61.300 -0.147 0.000 1.469 262 I CB 0.053 38.137 38.000 0.140 0.000 1.324 262 I HN -0.027 nan 8.210 nan 0.000 0.461 263 K N 1.715 121.659 120.400 -0.759 0.000 7.076 263 K HA -0.194 4.126 4.320 -0.001 0.000 0.747 263 K C -1.261 174.912 176.600 -0.712 0.000 2.505 263 K CA 0.318 56.104 56.287 -0.835 0.000 1.814 263 K CB -0.768 31.500 32.500 -0.386 0.000 2.142 263 K HN 0.424 nan 8.250 nan 0.000 0.274 264 F N 0.904 120.737 119.950 -0.196 0.000 2.556 264 F HA 0.371 4.898 4.527 -0.001 0.000 0.384 264 F C 0.203 175.651 175.800 -0.588 0.000 1.493 264 F CA -1.173 56.634 58.000 -0.321 0.000 1.119 264 F CB 0.411 39.221 39.000 -0.316 0.000 1.280 264 F HN 0.522 nan 8.300 nan 0.000 0.525 265 K N -1.007 119.264 120.400 -0.215 0.000 3.407 265 K HA -0.246 4.074 4.320 -0.001 0.000 0.312 265 K C -0.334 176.221 176.600 -0.076 0.000 1.302 265 K CA 1.624 57.806 56.287 -0.175 0.000 0.931 265 K CB -2.134 30.269 32.500 -0.161 0.000 1.257 265 K HN 0.767 nan 8.250 nan 0.000 0.454 276 E N 2.358 122.546 120.200 -0.020 0.000 2.418 276 E HA 0.011 4.361 4.350 -0.001 0.000 0.261 276 E C 1.039 177.614 176.600 -0.041 0.000 1.070 276 E CA 0.294 56.680 56.400 -0.022 0.000 0.931 276 E CB 1.474 31.157 29.700 -0.028 0.000 0.954 276 E HN 0.020 nan 8.360 nan 0.000 0.439 277 V N 3.343 123.253 119.914 -0.007 0.000 2.250 277 V HA -0.373 3.747 4.120 -0.001 0.000 0.250 277 V C 2.202 178.258 176.094 -0.063 0.000 1.060 277 V CA 3.082 65.393 62.300 0.018 0.000 1.030 277 V CB -1.016 30.864 31.823 0.096 0.000 0.643 277 V HN 0.884 nan 8.190 nan 0.000 0.445 278 A N -0.289 122.442 122.820 -0.149 0.000 1.917 278 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 278 A C 2.161 179.407 177.584 -0.565 0.000 1.182 278 A CA 2.408 54.256 52.037 -0.316 0.000 0.633 278 A CB -0.697 18.117 19.000 -0.310 0.000 0.819 278 A HN 0.662 nan 8.150 nan 0.000 0.448 279 I N -1.704 118.537 120.570 -0.548 0.000 2.353 279 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 279 I C 2.721 178.752 176.117 -0.144 0.000 1.119 279 I CA 1.223 62.253 61.300 -0.451 0.000 1.417 279 I CB -0.288 37.554 38.000 -0.263 0.000 1.078 279 I HN 0.304 nan 8.210 nan 0.000 0.421 280 R N 1.110 121.546 120.500 -0.105 0.000 2.073 280 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 280 R C 2.294 178.557 176.300 -0.061 0.000 1.134 280 R CA 1.562 57.632 56.100 -0.051 0.000 0.952 280 R CB -0.153 30.151 30.300 0.006 0.000 0.850 280 R HN 0.283 nan 8.270 nan 0.000 0.433 281 I N -0.358 120.185 120.570 -0.044 0.000 2.252 281 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 281 I C 2.024 178.120 176.117 -0.034 0.000 1.102 281 I CA 0.912 62.196 61.300 -0.026 0.000 1.385 281 I CB -0.302 37.705 38.000 0.012 0.000 1.064 281 I HN 0.162 nan 8.210 nan 0.000 0.414 282 F N 1.825 121.650 119.950 -0.208 0.000 2.134 282 F HA -0.278 4.249 4.527 -0.001 0.000 0.299 282 F C 2.529 178.253 175.800 -0.127 0.000 1.097 282 F CA 1.800 59.687 58.000 -0.189 0.000 1.264 282 F CB -0.329 38.522 39.000 -0.248 0.000 1.001 282 F HN -0.013 nan 8.300 nan 0.000 0.479 283 Q N 0.036 119.747 119.800 -0.148 0.000 2.291 283 Q HA 0.023 4.362 4.340 -0.001 0.000 0.205 283 Q C 2.388 178.245 176.000 -0.238 0.000 0.970 283 Q CA 1.373 57.051 55.803 -0.207 0.000 0.876 283 Q CB -0.736 27.932 28.738 -0.116 0.000 0.935 283 Q HN 0.514 nan 8.270 nan 0.000 0.455 284 G N -0.653 108.007 108.800 -0.233 0.000 2.414 284 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.215 284 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.215 284 G C 1.474 176.345 174.900 -0.047 0.000 1.188 284 G CA 0.938 45.942 45.100 -0.160 0.000 0.783 284 G HN 0.463 nan 8.290 nan 0.000 0.537 285 C N 0.125 119.345 119.300 -0.134 0.000 2.413 285 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 285 C C 2.892 177.784 174.990 -0.164 0.000 1.265 285 C CA 0.988 59.922 59.018 -0.140 0.000 1.752 285 C CB -1.069 26.566 27.740 -0.175 0.000 1.998 285 C HN 0.522 nan 8.230 nan 0.000 0.489 286 Q N -0.466 119.191 119.800 -0.238 0.000 2.061 286 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 286 Q C 2.075 178.034 176.000 -0.068 0.000 0.984 286 Q CA 1.879 57.578 55.803 -0.173 0.000 0.846 286 Q CB -0.364 28.252 28.738 -0.202 0.000 0.902 286 Q HN 0.757 nan 8.270 nan 0.000 0.421 287 F N 1.433 121.312 119.950 -0.118 0.000 2.102 287 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 287 F C 2.305 178.073 175.800 -0.053 0.000 1.105 287 F CA 1.697 59.668 58.000 -0.049 0.000 1.239 287 F CB -0.199 38.821 39.000 0.033 0.000 0.991 287 F HN -0.106 nan 8.300 nan 0.000 0.474 288 R N 0.435 120.726 120.500 -0.348 0.000 2.092 288 R HA -0.108 4.231 4.340 -0.001 0.000 0.231 288 R C 2.471 178.571 176.300 -0.335 0.000 1.119 288 R CA 1.811 57.659 56.100 -0.421 0.000 0.970 288 R CB -1.313 28.877 30.300 -0.183 0.000 0.864 288 R HN 0.346 nan 8.270 nan 0.000 0.440 289 S N -0.764 114.788 115.700 -0.248 0.000 2.368 289 S HA -0.066 4.404 4.470 -0.001 0.000 0.225 289 S C 1.872 176.301 174.600 -0.284 0.000 1.030 289 S CA 1.325 59.386 58.200 -0.233 0.000 0.999 289 S CB -0.337 62.769 63.200 -0.157 0.000 0.844 289 S HN 0.197 nan 8.310 nan 0.000 0.459 290 V N 2.065 121.790 119.914 -0.315 0.000 2.332 290 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 290 V C 2.456 178.363 176.094 -0.311 0.000 1.055 290 V CA 2.274 64.357 62.300 -0.361 0.000 1.038 290 V CB -0.784 30.742 31.823 -0.495 0.000 0.651 290 V HN 0.569 nan 8.190 nan 0.000 0.450 291 E N 0.206 120.183 120.200 -0.372 0.000 2.077 291 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 291 E C 2.350 178.818 176.600 -0.220 0.000 0.989 291 E CA 1.320 57.531 56.400 -0.314 0.000 0.800 291 E CB -0.375 29.065 29.700 -0.434 0.000 0.746 291 E HN 0.612 nan 8.360 nan 0.000 0.452 292 A N 1.173 123.858 122.820 -0.225 0.000 1.908 292 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 292 A C 2.544 180.037 177.584 -0.152 0.000 1.181 292 A CA 1.308 53.249 52.037 -0.160 0.000 0.627 292 A CB -0.766 18.115 19.000 -0.199 0.000 0.818 292 A HN 0.122 nan 8.150 nan 0.000 0.445 293 V N 0.002 119.786 119.914 -0.216 0.000 2.332 293 V HA -0.356 3.764 4.120 -0.001 0.000 0.248 293 V C 2.654 178.661 176.094 -0.145 0.000 1.055 293 V CA 2.371 64.545 62.300 -0.210 0.000 1.038 293 V CB -0.972 30.699 31.823 -0.252 0.000 0.651 293 V HN 0.672 nan 8.190 nan 0.000 0.450 294 Q N -0.369 119.347 119.800 -0.140 0.000 2.050 294 Q HA -0.262 4.077 4.340 -0.001 0.000 0.202 294 Q C 2.303 178.237 176.000 -0.111 0.000 0.980 294 Q CA 1.972 57.709 55.803 -0.111 0.000 0.840 294 Q CB -0.207 28.468 28.738 -0.105 0.000 0.898 294 Q HN 0.684 nan 8.270 nan 0.000 0.424 295 E N 0.542 120.674 120.200 -0.114 0.000 2.051 295 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 295 E C 1.920 178.430 176.600 -0.149 0.000 0.991 295 E CA 1.017 57.315 56.400 -0.170 0.000 0.799 295 E CB -0.035 29.604 29.700 -0.102 0.000 0.748 295 E HN 0.328 nan 8.360 nan 0.000 0.449 296 I N 0.620 121.204 120.570 0.023 0.000 2.286 296 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 296 I C 2.259 178.375 176.117 -0.002 0.000 1.115 296 I CA 0.999 62.361 61.300 0.104 0.000 1.392 296 I CB -0.328 37.696 38.000 0.041 0.000 1.065 296 I HN 0.112 nan 8.210 nan 0.000 0.418 297 T N -0.120 114.394 114.554 -0.067 0.000 2.821 297 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 297 T C 1.823 176.463 174.700 -0.100 0.000 1.046 297 T CA 1.451 63.499 62.100 -0.086 0.000 1.139 297 T CB -0.198 68.631 68.868 -0.065 0.000 0.871 297 T HN 0.426 nan 8.240 nan 0.000 0.454 298 E N -0.342 119.798 120.200 -0.101 0.000 2.150 298 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 298 E C 1.926 178.460 176.600 -0.111 0.000 0.985 298 E CA 0.740 57.073 56.400 -0.111 0.000 0.814 298 E CB -0.140 29.476 29.700 -0.139 0.000 0.752 298 E HN 0.608 nan 8.360 nan 0.000 0.466 299 Y N 0.565 120.718 120.300 -0.245 0.000 2.220 299 Y HA -0.045 4.504 4.550 -0.001 0.000 0.291 299 Y C 1.997 177.799 175.900 -0.163 0.000 1.129 299 Y CA 1.376 59.358 58.100 -0.196 0.000 1.161 299 Y CB -0.560 37.815 38.460 -0.141 0.000 0.997 299 Y HN 0.104 nan 8.280 nan 0.000 0.522 300 A N 0.730 123.335 122.820 -0.357 0.000 1.940 300 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 300 A C 2.193 179.356 177.584 -0.701 0.000 1.176 300 A CA 1.930 53.538 52.037 -0.714 0.000 0.631 300 A CB -0.573 17.861 19.000 -0.944 0.000 0.814 300 A HN 0.522 nan 8.150 nan 0.000 0.446 301 K N 0.377 120.557 120.400 -0.367 0.000 2.280 301 K HA -0.104 4.216 4.320 -0.001 0.000 0.202 301 K C 2.055 178.605 176.600 -0.084 0.000 1.047 301 K CA 1.421 57.645 56.287 -0.105 0.000 0.942 301 K CB -0.184 32.301 32.500 -0.025 0.000 0.739 301 K HN 0.673 nan 8.250 nan 0.000 0.457 302 S N 0.618 116.211 115.700 -0.179 0.000 2.558 302 S HA 0.061 4.531 4.470 -0.001 0.000 0.217 302 S C 0.850 175.419 174.600 -0.051 0.000 0.975 302 S CA -0.252 57.911 58.200 -0.062 0.000 0.912 302 S CB -0.319 62.845 63.200 -0.061 0.000 0.776 302 S HN 0.107 nan 8.310 nan 0.000 0.526 303 I N 3.457 123.900 120.570 -0.213 0.000 2.494 303 I HA 0.204 4.374 4.170 -0.001 0.000 0.289 303 I C -2.425 173.663 176.117 -0.048 0.000 1.106 303 I CA -2.126 59.078 61.300 -0.160 0.000 1.369 303 I CB 0.108 37.989 38.000 -0.198 0.000 1.410 303 I HN -0.001 nan 8.210 nan 0.000 0.523 304 P HA -0.066 nan 4.420 nan 0.000 0.259 304 P C 0.949 178.247 177.300 -0.004 0.000 1.163 304 P CA 0.965 64.015 63.100 -0.083 0.000 0.760 304 P CB 0.490 32.092 31.700 -0.163 0.000 0.762 305 G N 2.628 111.439 108.800 0.018 0.000 2.253 305 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.251 305 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.251 305 G C 0.866 175.800 174.900 0.057 0.000 0.998 305 G CA 0.264 45.379 45.100 0.026 0.000 0.621 305 G HN 0.509 nan 8.290 nan 0.000 0.524 306 F N 2.224 122.146 119.950 -0.047 0.000 2.069 306 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 306 F C 2.733 178.514 175.800 -0.032 0.000 1.113 306 F CA 3.262 61.237 58.000 -0.041 0.000 1.214 306 F CB -0.317 38.650 39.000 -0.055 0.000 0.978 306 F HN 0.501 nan 8.300 nan 0.000 0.474 307 V N -0.984 119.012 119.914 0.136 0.000 3.241 307 V HA -0.164 3.956 4.120 -0.001 0.000 0.269 307 V C 1.075 177.130 176.094 -0.066 0.000 1.151 307 V CA 1.977 64.290 62.300 0.022 0.000 1.158 307 V CB -1.386 30.496 31.823 0.097 0.000 0.764 307 V HN 0.399 nan 8.190 nan 0.000 0.508 308 N N 0.477 119.137 118.700 -0.067 0.000 2.373 308 N HA 0.283 5.022 4.740 -0.001 0.000 0.181 308 N C 0.484 175.934 175.510 -0.100 0.000 1.082 308 N CA 0.147 53.158 53.050 -0.065 0.000 0.885 308 N CB -0.171 38.294 38.487 -0.037 0.000 0.977 308 N HN 0.473 nan 8.380 nan 0.000 0.462 309 L N 0.334 121.457 121.223 -0.167 0.000 2.475 309 L HA 0.084 4.424 4.340 -0.001 0.000 0.250 309 L C 0.844 177.615 176.870 -0.165 0.000 1.224 309 L CA -0.471 54.265 54.840 -0.173 0.000 0.821 309 L CB 0.235 42.143 42.059 -0.251 0.000 1.141 309 L HN 0.204 nan 8.230 nan 0.000 0.494 310 D N 0.634 120.957 120.400 -0.129 0.000 2.493 310 D HA -0.067 4.573 4.640 -0.001 0.000 0.240 310 D C 0.840 177.066 176.300 -0.123 0.000 1.142 310 D CA -0.191 53.749 54.000 -0.100 0.000 0.872 310 D CB 1.158 41.915 40.800 -0.071 0.000 1.173 310 D HN 0.382 nan 8.370 nan 0.000 0.467 311 L N 5.808 126.974 121.223 -0.095 0.000 2.081 311 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 311 L C 1.830 178.659 176.870 -0.068 0.000 1.080 311 L CA 1.658 56.446 54.840 -0.086 0.000 0.754 311 L CB -0.595 41.434 42.059 -0.050 0.000 0.893 311 L HN 0.481 nan 8.230 nan 0.000 0.433 312 N N -0.238 118.433 118.700 -0.048 0.000 2.120 312 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 312 N C 1.374 176.868 175.510 -0.026 0.000 1.024 312 N CA 1.722 54.758 53.050 -0.025 0.000 0.852 312 N CB -0.337 38.141 38.487 -0.015 0.000 1.003 312 N HN 0.449 nan 8.380 nan 0.000 0.424 313 D N 1.108 121.474 120.400 -0.057 0.000 2.183 313 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 313 D C 1.963 178.208 176.300 -0.092 0.000 0.969 313 D CA 0.639 54.604 54.000 -0.059 0.000 0.842 313 D CB -0.139 40.613 40.800 -0.080 0.000 0.957 313 D HN 0.370 nan 8.370 nan 0.000 0.484 314 Q N 0.135 119.820 119.800 -0.192 0.000 2.084 314 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 314 Q C 2.307 178.322 176.000 0.025 0.000 0.978 314 Q CA 0.828 56.457 55.803 -0.290 0.000 0.844 314 Q CB 0.106 28.602 28.738 -0.404 0.000 0.898 314 Q HN 0.143 nan 8.270 nan 0.000 0.426 315 V N 0.410 120.333 119.914 0.015 0.000 2.427 315 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 315 V C 2.145 178.286 176.094 0.078 0.000 1.051 315 V CA 2.072 64.403 62.300 0.052 0.000 1.048 315 V CB -0.689 31.149 31.823 0.026 0.000 0.666 315 V HN 0.439 nan 8.190 nan 0.000 0.456 316 T N 0.543 115.150 114.554 0.089 0.000 2.708 316 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 316 T C 1.901 176.738 174.700 0.228 0.000 1.037 316 T CA 1.567 63.769 62.100 0.169 0.000 1.146 316 T CB -0.318 68.631 68.868 0.135 0.000 0.865 316 T HN 0.298 nan 8.240 nan 0.000 0.435 317 L N 0.363 121.691 121.223 0.174 0.000 2.042 317 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 317 L C 2.495 179.479 176.870 0.189 0.000 1.076 317 L CA 1.179 56.142 54.840 0.205 0.000 0.749 317 L CB -0.622 41.593 42.059 0.260 0.000 0.893 317 L HN 0.241 nan 8.230 nan 0.000 0.432 318 L N -0.411 120.917 121.223 0.175 0.000 2.109 318 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 318 L C 2.735 179.600 176.870 -0.009 0.000 1.086 318 L CA 1.103 55.987 54.840 0.072 0.000 0.760 318 L CB -0.413 41.690 42.059 0.074 0.000 0.910 318 L HN 0.232 nan 8.230 nan 0.000 0.437 319 K N -0.198 120.200 120.400 -0.003 0.000 2.032 319 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 319 K C 1.988 178.450 176.600 -0.231 0.000 1.048 319 K CA 1.948 58.148 56.287 -0.146 0.000 0.927 319 K CB -0.154 32.245 32.500 -0.169 0.000 0.712 319 K HN 0.226 nan 8.250 nan 0.000 0.441 320 Y N -1.063 119.241 120.300 0.008 0.000 2.510 320 Y HA 0.132 4.681 4.550 -0.001 0.000 0.273 320 Y C 2.191 178.091 175.900 -0.001 0.000 1.119 320 Y CA 0.669 58.782 58.100 0.021 0.000 1.286 320 Y CB 0.274 38.752 38.460 0.029 0.000 1.061 320 Y HN 0.194 nan 8.280 nan 0.000 0.542 321 G N -1.120 107.738 108.800 0.096 0.000 2.539 321 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.215 321 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.215 321 G C 1.731 176.576 174.900 -0.092 0.000 1.141 321 G CA 0.670 45.778 45.100 0.014 0.000 0.806 321 G HN 0.253 nan 8.290 nan 0.000 0.533 322 V N 0.768 120.582 119.914 -0.167 0.000 2.324 322 V HA -0.270 3.850 4.120 -0.001 0.000 0.250 322 V C 2.477 178.279 176.094 -0.488 0.000 1.060 322 V CA 2.712 64.813 62.300 -0.331 0.000 1.042 322 V CB -0.502 31.063 31.823 -0.431 0.000 0.650 322 V HN 0.585 nan 8.190 nan 0.000 0.450 323 H N -0.392 118.499 119.070 -0.299 0.000 2.436 323 H HA 0.022 4.578 4.556 -0.001 0.000 0.294 323 H C 2.287 177.328 175.328 -0.479 0.000 1.048 323 H CA 1.396 57.156 56.048 -0.480 0.000 1.353 323 H CB 0.100 29.663 29.762 -0.331 0.000 1.414 323 H HN 0.527 nan 8.280 nan 0.000 0.536 324 E N 0.282 120.408 120.200 -0.125 0.000 2.204 324 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 324 E C 1.563 178.057 176.600 -0.178 0.000 0.989 324 E CA 0.850 57.193 56.400 -0.096 0.000 0.824 324 E CB 0.136 29.808 29.700 -0.048 0.000 0.756 324 E HN 0.539 nan 8.360 nan 0.000 0.477 325 I N 0.436 120.871 120.570 -0.225 0.000 2.480 325 I HA -0.154 4.015 4.170 -0.001 0.000 0.251 325 I C 2.209 178.163 176.117 -0.272 0.000 1.124 325 I CA 0.536 61.704 61.300 -0.220 0.000 1.444 325 I CB -0.025 37.865 38.000 -0.183 0.000 1.098 325 I HN 0.086 nan 8.210 nan 0.000 0.428 326 I N 0.209 120.539 120.570 -0.400 0.000 2.179 326 I HA -0.317 3.852 4.170 -0.001 0.000 0.242 326 I C 2.438 178.359 176.117 -0.327 0.000 1.088 326 I CA 1.729 62.770 61.300 -0.431 0.000 1.357 326 I CB -0.352 37.286 38.000 -0.603 0.000 1.051 326 I HN 0.165 nan 8.210 nan 0.000 0.409 327 Y N 0.619 120.826 120.300 -0.154 0.000 2.293 327 Y HA -0.158 4.392 4.550 -0.001 0.000 0.291 327 Y C 2.819 178.648 175.900 -0.118 0.000 1.137 327 Y CA 0.919 58.919 58.100 -0.167 0.000 1.202 327 Y CB -1.603 36.691 38.460 -0.276 0.000 0.990 327 Y HN 0.116 nan 8.280 nan 0.000 0.537 328 T N 0.110 114.641 114.554 -0.038 0.000 2.643 328 T HA -0.195 4.155 4.350 -0.001 0.000 0.264 328 T C 2.012 176.681 174.700 -0.052 0.000 1.045 328 T CA 1.741 63.803 62.100 -0.064 0.000 1.155 328 T CB -0.361 68.474 68.868 -0.055 0.000 0.863 328 T HN 0.262 nan 8.240 nan 0.000 0.420 329 M N 0.445 119.994 119.600 -0.085 0.000 2.296 329 M HA 0.023 4.502 4.480 -0.001 0.000 0.265 329 M C 2.206 178.478 176.300 -0.047 0.000 1.064 329 M CA 0.907 56.150 55.300 -0.097 0.000 1.109 329 M CB -0.443 32.002 32.600 -0.258 0.000 1.396 329 M HN 0.144 nan 8.290 nan 0.000 0.430 330 L N 0.828 122.033 121.223 -0.029 0.000 2.265 330 L HA -0.056 4.284 4.340 -0.001 0.000 0.215 330 L C 2.441 179.336 176.870 0.041 0.000 1.117 330 L CA 1.577 56.419 54.840 0.002 0.000 0.782 330 L CB -0.640 41.441 42.059 0.036 0.000 0.914 330 L HN 0.188 nan 8.230 nan 0.000 0.441 331 A N -1.692 121.181 122.820 0.088 0.000 2.015 331 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 331 A C 2.349 180.009 177.584 0.126 0.000 1.163 331 A CA 1.591 53.702 52.037 0.125 0.000 0.646 331 A CB -0.698 18.396 19.000 0.157 0.000 0.806 331 A HN 0.494 nan 8.150 nan 0.000 0.448 332 S N -0.123 115.642 115.700 0.108 0.000 2.442 332 S HA -0.028 4.441 4.470 -0.001 0.000 0.236 332 S C 1.260 175.923 174.600 0.105 0.000 1.007 332 S CA 1.174 59.440 58.200 0.111 0.000 0.965 332 S CB -0.286 62.969 63.200 0.092 0.000 0.773 332 S HN 0.571 nan 8.310 nan 0.000 0.504 333 L N 0.005 121.285 121.223 0.094 0.000 2.700 333 L HA 0.387 4.726 4.340 -0.001 0.000 0.234 333 L C 0.063 177.036 176.870 0.172 0.000 1.156 333 L CA -0.004 54.908 54.840 0.119 0.000 0.946 333 L CB -0.366 41.744 42.059 0.085 0.000 1.216 333 L HN 0.212 nan 8.230 nan 0.000 0.493 334 M N 0.918 120.619 119.600 0.169 0.000 2.598 334 M HA 0.389 4.869 4.480 -0.001 0.000 0.317 334 M C -0.811 175.651 176.300 0.270 0.000 1.179 334 M CA -0.546 54.898 55.300 0.241 0.000 0.936 334 M CB 2.277 34.971 32.600 0.158 0.000 1.713 334 M HN 0.064 nan 8.290 nan 0.000 0.460 335 N N 0.256 119.168 118.700 0.354 0.000 2.571 335 N HA 0.334 5.074 4.740 -0.001 0.000 0.273 335 N C -0.157 175.523 175.510 0.282 0.000 1.340 335 N CA -1.113 52.098 53.050 0.268 0.000 0.789 335 N CB 0.678 39.298 38.487 0.222 0.000 1.514 335 N HN 0.651 nan 8.380 nan 0.000 0.499 336 K N -0.888 119.621 120.400 0.181 0.000 2.228 336 K HA -0.216 4.104 4.320 -0.001 0.000 0.205 336 K C -0.267 176.367 176.600 0.056 0.000 1.045 336 K CA 1.881 58.241 56.287 0.122 0.000 0.931 336 K CB -0.277 32.266 32.500 0.072 0.000 0.727 336 K HN 0.522 nan 8.250 nan 0.000 0.458 337 D N 0.310 120.791 120.400 0.134 0.000 2.366 337 D HA 0.124 4.763 4.640 -0.001 0.000 0.205 337 D C 0.974 177.328 176.300 0.090 0.000 1.022 337 D CA 1.016 55.087 54.000 0.118 0.000 0.868 337 D CB 1.020 41.946 40.800 0.211 0.000 0.953 337 D HN 0.494 nan 8.370 nan 0.000 0.514 338 G N -0.201 108.717 108.800 0.197 0.000 2.364 338 G HA2 0.373 4.332 3.960 -0.001 0.000 0.286 338 G HA3 0.373 4.332 3.960 -0.001 0.000 0.286 338 G C -2.039 172.907 174.900 0.077 0.000 1.241 338 G CA -0.202 44.777 45.100 -0.202 0.000 0.887 338 G HN 0.059 nan 8.290 nan 0.000 0.484 339 V N 0.170 119.834 119.914 -0.418 0.000 2.851 339 V HA 0.656 4.776 4.120 -0.001 0.000 0.307 339 V C -0.723 175.352 176.094 -0.033 0.000 1.129 339 V CA -0.834 61.452 62.300 -0.024 0.000 0.932 339 V CB 1.614 33.458 31.823 0.034 0.000 1.024 339 V HN 0.804 nan 8.190 nan 0.000 0.426 340 L N 6.808 128.167 121.223 0.226 0.000 2.426 340 L HA 0.517 4.857 4.340 -0.001 0.000 0.271 340 L C 0.155 177.105 176.870 0.132 0.000 1.169 340 L CA 0.094 55.092 54.840 0.263 0.000 0.836 340 L CB 0.902 43.111 42.059 0.249 0.000 1.112 340 L HN 0.717 nan 8.230 nan 0.000 0.465 341 I N -2.025 118.626 120.570 0.134 0.000 3.264 341 I HA 0.506 4.676 4.170 -0.001 0.000 0.315 341 I C 0.065 176.245 176.117 0.105 0.000 1.154 341 I CA -1.008 60.339 61.300 0.078 0.000 0.962 341 I CB 2.044 40.058 38.000 0.024 0.000 1.265 341 I HN 0.532 nan 8.210 nan 0.000 0.463 342 S N 1.593 117.344 115.700 0.085 0.000 3.608 342 S HA -0.177 4.292 4.470 -0.001 0.000 0.382 342 S C 0.507 175.176 174.600 0.115 0.000 0.945 342 S CA 1.346 59.627 58.200 0.135 0.000 1.256 342 S CB -1.534 61.809 63.200 0.239 0.000 0.913 342 S HN 0.965 nan 8.310 nan 0.000 0.518 343 E N -1.299 118.949 120.200 0.080 0.000 2.660 343 E HA -0.318 4.031 4.350 -0.001 0.000 0.260 343 E C 1.052 177.702 176.600 0.082 0.000 1.122 343 E CA 0.981 57.421 56.400 0.067 0.000 0.755 343 E CB -1.586 28.150 29.700 0.060 0.000 1.345 343 E HN 1.650 nan 8.360 nan 0.000 0.421 344 G N -0.647 108.217 108.800 0.105 0.000 2.176 344 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.232 344 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.232 344 G C 0.571 175.556 174.900 0.141 0.000 0.986 344 G CA 0.422 45.596 45.100 0.123 0.000 0.643 344 G HN 0.393 nan 8.290 nan 0.000 0.522 345 Q N -0.008 119.880 119.800 0.147 0.000 2.378 345 Q HA 0.330 4.669 4.340 -0.001 0.000 0.205 345 Q C 1.431 177.568 176.000 0.227 0.000 0.954 345 Q CA 0.830 56.731 55.803 0.164 0.000 0.901 345 Q CB 0.401 29.227 28.738 0.148 0.000 0.981 345 Q HN 0.670 nan 8.270 nan 0.000 0.483 346 G N -0.137 108.811 108.800 0.248 0.000 2.658 346 G HA2 0.543 4.503 3.960 -0.001 0.000 0.292 346 G HA3 0.543 4.503 3.960 -0.001 0.000 0.292 346 G C -2.022 173.085 174.900 0.346 0.000 1.320 346 G CA -0.534 44.755 45.100 0.315 0.000 0.933 346 G HN 0.085 nan 8.290 nan 0.000 0.476 347 F N 0.699 120.751 119.950 0.169 0.000 2.585 347 F HA 0.691 5.218 4.527 -0.001 0.000 0.319 347 F C -0.540 175.356 175.800 0.160 0.000 1.165 347 F CA -0.999 57.086 58.000 0.143 0.000 0.949 347 F CB 2.184 41.247 39.000 0.105 0.000 1.218 347 F HN 0.411 nan 8.300 nan 0.000 0.453 348 M N 5.894 125.325 119.600 -0.281 0.000 2.205 348 M HA 0.348 4.827 4.480 -0.001 0.000 0.344 348 M C -0.198 175.884 176.300 -0.363 0.000 1.085 348 M CA -0.590 54.637 55.300 -0.122 0.000 1.001 348 M CB 1.572 34.211 32.600 0.065 0.000 1.626 348 M HN 0.794 nan 8.290 nan 0.000 0.442 349 T N 0.730 115.224 114.554 -0.100 0.000 2.898 349 T HA 0.216 4.565 4.350 -0.001 0.000 0.301 349 T C 0.972 175.633 174.700 -0.066 0.000 1.049 349 T CA -0.495 61.557 62.100 -0.081 0.000 1.095 349 T CB 1.131 70.076 68.868 0.127 0.000 0.976 349 T HN 0.896 nan 8.240 nan 0.000 0.539 350 R N 0.613 120.947 120.500 -0.277 0.000 2.091 350 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 350 R C 2.197 178.384 176.300 -0.188 0.000 1.136 350 R CA 1.429 57.192 56.100 -0.563 0.000 0.959 350 R CB -0.177 29.558 30.300 -0.943 0.000 0.856 350 R HN 0.753 nan 8.270 nan 0.000 0.437 351 E N -0.052 120.110 120.200 -0.064 0.000 2.077 351 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 351 E C 1.674 178.343 176.600 0.114 0.000 0.989 351 E CA 1.084 57.502 56.400 0.030 0.000 0.800 351 E CB -0.333 29.407 29.700 0.067 0.000 0.746 351 E HN 0.298 nan 8.360 nan 0.000 0.452 352 F N 1.534 121.501 119.950 0.028 0.000 2.102 352 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 352 F C 2.190 178.023 175.800 0.055 0.000 1.105 352 F CA 1.200 59.229 58.000 0.047 0.000 1.239 352 F CB -0.560 38.472 39.000 0.054 0.000 0.991 352 F HN -0.075 nan 8.300 nan 0.000 0.474 353 L N 0.309 121.495 121.223 -0.061 0.000 2.042 353 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 353 L C 2.426 179.268 176.870 -0.047 0.000 1.076 353 L CA 1.848 56.634 54.840 -0.090 0.000 0.749 353 L CB -0.732 41.411 42.059 0.141 0.000 0.893 353 L HN 0.106 nan 8.230 nan 0.000 0.432 354 K N -0.052 120.341 120.400 -0.013 0.000 2.555 354 K HA -0.067 4.253 4.320 -0.001 0.000 0.193 354 K C 1.575 178.163 176.600 -0.020 0.000 1.032 354 K CA 0.992 57.280 56.287 0.001 0.000 1.004 354 K CB 0.166 32.663 32.500 -0.005 0.000 0.804 354 K HN 0.358 nan 8.250 nan 0.000 0.496 355 S N -0.751 114.911 115.700 -0.062 0.000 2.559 355 S HA 0.202 4.672 4.470 -0.001 0.000 0.226 355 S C 0.624 175.176 174.600 -0.080 0.000 1.000 355 S CA -0.661 57.509 58.200 -0.050 0.000 0.948 355 S CB -0.080 63.112 63.200 -0.014 0.000 0.870 355 S HN 0.069 nan 8.310 nan 0.000 0.497 356 L N 2.294 123.438 121.223 -0.133 0.000 2.483 356 L HA 0.169 4.509 4.340 -0.001 0.000 0.277 356 L C 1.358 178.237 176.870 0.016 0.000 1.248 356 L CA -0.399 54.383 54.840 -0.097 0.000 0.825 356 L CB 0.187 42.202 42.059 -0.072 0.000 1.096 356 L HN 0.294 nan 8.230 nan 0.000 0.512 357 R N 1.304 121.843 120.500 0.066 0.000 2.538 357 R HA -0.141 4.199 4.340 -0.001 0.000 0.273 357 R C 1.012 177.359 176.300 0.079 0.000 0.967 357 R CA 0.345 56.503 56.100 0.097 0.000 1.101 357 R CB 0.315 30.711 30.300 0.160 0.000 0.908 357 R HN 0.579 nan 8.270 nan 0.000 0.411 358 K N 3.457 123.863 120.400 0.010 0.000 2.393 358 K HA -0.259 4.060 4.320 -0.001 0.000 0.213 358 K C -0.826 175.703 176.600 -0.118 0.000 0.942 358 K CA 2.900 59.158 56.287 -0.049 0.000 0.932 358 K CB -0.791 31.674 32.500 -0.059 0.000 1.087 358 K HN 0.640 nan 8.250 nan 0.000 0.504 359 P HA -0.007 nan 4.420 nan 0.000 0.218 359 P C 1.087 178.150 177.300 -0.395 0.000 1.147 359 P CA 1.076 63.942 63.100 -0.390 0.000 0.863 359 P CB 0.079 31.438 31.700 -0.570 0.000 0.812 360 F N 1.465 121.382 119.950 -0.054 0.000 2.269 360 F HA 0.024 4.551 4.527 -0.001 0.000 0.301 360 F C 2.497 178.381 175.800 0.139 0.000 1.082 360 F CA 1.682 59.757 58.000 0.124 0.000 1.360 360 F CB -1.613 37.418 39.000 0.052 0.000 1.041 360 F HN -0.016 nan 8.300 nan 0.000 0.512 361 G N -1.088 107.809 108.800 0.162 0.000 2.848 361 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.208 361 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.208 361 G C 0.617 175.551 174.900 0.057 0.000 1.152 361 G CA 0.396 45.551 45.100 0.091 0.000 0.789 361 G HN 0.211 nan 8.290 nan 0.000 0.531 362 D N -0.758 119.633 120.400 -0.016 0.000 2.395 362 D HA 0.175 4.815 4.640 -0.001 0.000 0.213 362 D C 1.185 177.423 176.300 -0.103 0.000 1.110 362 D CA -0.457 53.490 54.000 -0.088 0.000 0.835 362 D CB 0.153 40.834 40.800 -0.199 0.000 0.965 362 D HN 0.206 nan 8.370 nan 0.000 0.505 363 F N 0.581 120.553 119.950 0.036 0.000 2.149 363 F HA -0.023 4.504 4.527 -0.001 0.000 0.294 363 F C 2.173 178.031 175.800 0.096 0.000 1.095 363 F CA 0.939 58.980 58.000 0.070 0.000 1.276 363 F CB 0.027 39.123 39.000 0.160 0.000 1.023 363 F HN -0.067 nan 8.300 nan 0.000 0.480 364 M N -0.864 118.936 119.600 0.332 0.000 2.394 364 M HA -0.036 4.444 4.480 -0.001 0.000 0.266 364 M C 1.992 178.479 176.300 0.312 0.000 1.098 364 M CA 0.837 56.291 55.300 0.257 0.000 1.149 364 M CB -1.076 31.725 32.600 0.336 0.000 1.369 364 M HN 0.022 nan 8.290 nan 0.000 0.450 365 E N 1.575 121.965 120.200 0.318 0.000 2.086 365 E HA -0.174 4.176 4.350 -0.001 0.000 0.205 365 E C -0.853 175.884 176.600 0.228 0.000 1.027 365 E CA 2.158 58.736 56.400 0.297 0.000 0.830 365 E CB -1.348 28.439 29.700 0.144 0.000 0.751 365 E HN 0.263 nan 8.360 nan 0.000 0.456 366 P HA -0.130 nan 4.420 nan 0.000 0.220 366 P C 0.726 178.074 177.300 0.080 0.000 1.148 366 P CA 1.428 64.575 63.100 0.078 0.000 0.803 366 P CB 0.117 31.822 31.700 0.008 0.000 0.782 367 K N -0.707 119.702 120.400 0.016 0.000 2.062 367 K HA -0.014 4.306 4.320 -0.001 0.000 0.205 367 K C 1.917 178.542 176.600 0.042 0.000 1.051 367 K CA 1.195 57.452 56.287 -0.051 0.000 0.941 367 K CB -1.055 31.320 32.500 -0.208 0.000 0.719 367 K HN 0.054 nan 8.250 nan 0.000 0.440 368 F N 1.618 121.637 119.950 0.115 0.000 2.134 368 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 368 F C 2.018 177.884 175.800 0.110 0.000 1.097 368 F CA 1.358 59.423 58.000 0.108 0.000 1.264 368 F CB -0.298 38.750 39.000 0.079 0.000 1.001 368 F HN 0.119 nan 8.300 nan 0.000 0.479 369 E N -0.687 119.689 120.200 0.293 0.000 2.077 369 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 369 E C 2.077 178.796 176.600 0.198 0.000 0.989 369 E CA 1.450 57.972 56.400 0.203 0.000 0.800 369 E CB -0.433 29.363 29.700 0.161 0.000 0.746 369 E HN 0.428 nan 8.360 nan 0.000 0.452 370 F N 1.515 121.515 119.950 0.084 0.000 2.084 370 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 370 F C 2.221 178.105 175.800 0.140 0.000 1.111 370 F CA 1.405 59.458 58.000 0.089 0.000 1.224 370 F CB -0.479 38.542 39.000 0.036 0.000 0.991 370 F HN -0.062 nan 8.300 nan 0.000 0.471 371 A N 0.384 123.260 122.820 0.094 0.000 1.892 371 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 371 A C 2.316 179.906 177.584 0.010 0.000 1.188 371 A CA 2.464 54.517 52.037 0.026 0.000 0.631 371 A CB -1.549 17.530 19.000 0.132 0.000 0.822 371 A HN 0.327 nan 8.150 nan 0.000 0.447 372 V N -0.235 119.722 119.914 0.071 0.000 2.332 372 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 372 V C 2.526 178.608 176.094 -0.021 0.000 1.055 372 V CA 2.486 64.819 62.300 0.054 0.000 1.038 372 V CB -0.603 31.272 31.823 0.086 0.000 0.651 372 V HN 0.570 nan 8.190 nan 0.000 0.450 373 K N -1.285 119.078 120.400 -0.061 0.000 2.076 373 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 373 K C 2.066 178.550 176.600 -0.192 0.000 1.051 373 K CA 1.218 57.445 56.287 -0.101 0.000 0.949 373 K CB -0.180 32.282 32.500 -0.064 0.000 0.726 373 K HN 0.413 nan 8.250 nan 0.000 0.443 374 F N 2.381 122.046 119.950 -0.475 0.000 2.186 374 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 374 F C 1.651 177.279 175.800 -0.287 0.000 1.090 374 F CA 1.312 58.999 58.000 -0.522 0.000 1.307 374 F CB -0.050 38.364 39.000 -0.976 0.000 1.019 374 F HN 0.054 nan 8.300 nan 0.000 0.489 375 N N 0.687 119.321 118.700 -0.109 0.000 2.381 375 N HA -0.097 4.643 4.740 -0.001 0.000 0.182 375 N C 1.931 177.347 175.510 -0.157 0.000 1.025 375 N CA 1.014 54.013 53.050 -0.085 0.000 0.888 375 N CB -0.618 37.882 38.487 0.021 0.000 0.965 375 N HN 0.387 nan 8.380 nan 0.000 0.438 376 A N 0.944 123.659 122.820 -0.174 0.000 2.024 376 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 376 A C 2.101 179.559 177.584 -0.210 0.000 1.164 376 A CA 0.827 52.771 52.037 -0.154 0.000 0.643 376 A CB -0.574 18.346 19.000 -0.133 0.000 0.806 376 A HN 0.266 nan 8.150 nan 0.000 0.451 377 L N -1.100 119.915 121.223 -0.348 0.000 2.376 377 L HA -0.045 4.294 4.340 -0.001 0.000 0.219 377 L C 0.164 176.848 176.870 -0.311 0.000 1.133 377 L CA 0.645 55.250 54.840 -0.392 0.000 0.816 377 L CB -0.846 40.839 42.059 -0.623 0.000 0.933 377 L HN 0.477 nan 8.230 nan 0.000 0.449 378 E N 0.975 121.037 120.200 -0.230 0.000 2.252 378 E HA -0.199 4.150 4.350 -0.001 0.000 0.218 378 E C -0.362 176.205 176.600 -0.055 0.000 1.253 378 E CA 0.065 56.405 56.400 -0.100 0.000 0.705 378 E CB -1.804 27.876 29.700 -0.033 0.000 1.172 378 E HN 0.465 nan 8.360 nan 0.000 0.369 379 L N 1.132 122.275 121.223 -0.134 0.000 2.418 379 L HA 0.327 4.667 4.340 -0.001 0.000 0.265 379 L C 0.889 177.781 176.870 0.037 0.000 1.143 379 L CA -0.432 54.365 54.840 -0.071 0.000 0.809 379 L CB 0.456 42.421 42.059 -0.156 0.000 1.124 379 L HN 0.169 nan 8.230 nan 0.000 0.456 380 D N -1.506 118.927 120.400 0.054 0.000 2.449 380 D HA 0.146 4.785 4.640 -0.001 0.000 0.250 380 D C 0.284 176.559 176.300 -0.041 0.000 1.050 380 D CA -0.669 53.342 54.000 0.019 0.000 1.024 380 D CB 0.785 41.580 40.800 -0.009 0.000 1.218 380 D HN 0.356 nan 8.370 nan 0.000 0.566 381 D N -0.354 120.034 120.400 -0.020 0.000 2.172 381 D HA -0.227 4.413 4.640 -0.001 0.000 0.196 381 D C 1.923 177.960 176.300 -0.438 0.000 0.999 381 D CA 2.190 56.119 54.000 -0.118 0.000 0.856 381 D CB -0.243 40.711 40.800 0.256 0.000 0.934 381 D HN 0.522 nan 8.370 nan 0.000 0.453 382 S N 0.726 116.056 115.700 -0.617 0.000 2.399 382 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 382 S C 1.505 175.892 174.600 -0.355 0.000 1.022 382 S CA 1.053 58.726 58.200 -0.879 0.000 0.983 382 S CB -0.028 62.555 63.200 -1.029 0.000 0.803 382 S HN 0.091 nan 8.310 nan 0.000 0.480 383 D N 1.911 122.194 120.400 -0.196 0.000 2.103 383 D HA 0.052 4.692 4.640 -0.001 0.000 0.199 383 D C 2.119 178.428 176.300 0.016 0.000 0.978 383 D CA 1.004 54.977 54.000 -0.045 0.000 0.829 383 D CB -0.436 40.368 40.800 0.007 0.000 0.981 383 D HN 0.377 nan 8.370 nan 0.000 0.464 384 L N 1.242 122.451 121.223 -0.024 0.000 2.012 384 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 384 L C 2.713 179.597 176.870 0.023 0.000 1.073 384 L CA 1.286 56.174 54.840 0.081 0.000 0.748 384 L CB -0.617 41.464 42.059 0.036 0.000 0.891 384 L HN -0.027 nan 8.230 nan 0.000 0.431 385 A N 0.581 123.240 122.820 -0.268 0.000 1.915 385 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 385 A C 2.180 179.897 177.584 0.223 0.000 1.198 385 A CA 2.344 54.343 52.037 -0.064 0.000 0.647 385 A CB -0.867 18.113 19.000 -0.034 0.000 0.825 385 A HN 0.453 nan 8.150 nan 0.000 0.456 386 I N -2.369 118.305 120.570 0.173 0.000 2.233 386 I HA -0.149 4.021 4.170 -0.001 0.000 0.243 386 I C 2.381 178.646 176.117 0.247 0.000 1.093 386 I CA 1.446 62.872 61.300 0.210 0.000 1.380 386 I CB -0.544 37.553 38.000 0.162 0.000 1.067 386 I HN 0.406 nan 8.210 nan 0.000 0.413 387 F N 2.189 122.217 119.950 0.129 0.000 2.161 387 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 387 F C 2.231 178.118 175.800 0.145 0.000 1.089 387 F CA 1.500 59.589 58.000 0.147 0.000 1.282 387 F CB -0.334 38.763 39.000 0.161 0.000 1.010 387 F HN -0.085 nan 8.300 nan 0.000 0.485 388 I N -0.003 120.551 120.570 -0.026 0.000 2.394 388 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 388 I C 2.549 178.682 176.117 0.027 0.000 1.136 388 I CA 1.066 62.308 61.300 -0.096 0.000 1.425 388 I CB -0.736 37.304 38.000 0.067 0.000 1.079 388 I HN 0.245 nan 8.210 nan 0.000 0.425 389 A N 0.014 122.932 122.820 0.164 0.000 2.014 389 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 389 A C 2.354 179.969 177.584 0.052 0.000 1.163 389 A CA 0.976 53.098 52.037 0.142 0.000 0.652 389 A CB -0.519 18.584 19.000 0.171 0.000 0.808 389 A HN 0.233 nan 8.150 nan 0.000 0.449 390 V N 0.140 120.067 119.914 0.022 0.000 2.379 390 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 390 V C 2.374 178.440 176.094 -0.046 0.000 1.044 390 V CA 1.720 64.033 62.300 0.021 0.000 1.036 390 V CB -0.521 31.350 31.823 0.079 0.000 0.664 390 V HN 0.574 nan 8.190 nan 0.000 0.453 391 I N -0.242 120.221 120.570 -0.178 0.000 2.163 391 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 391 I C 2.299 178.381 176.117 -0.058 0.000 1.085 391 I CA 1.848 63.045 61.300 -0.173 0.000 1.347 391 I CB -0.334 37.477 38.000 -0.316 0.000 1.044 391 I HN 0.242 nan 8.210 nan 0.000 0.408 392 I N 0.414 120.964 120.570 -0.033 0.000 2.163 392 I HA -0.244 3.925 4.170 -0.001 0.000 0.243 392 I C 1.162 177.328 176.117 0.082 0.000 1.085 392 I CA 1.000 62.313 61.300 0.021 0.000 1.347 392 I CB -0.151 37.838 38.000 -0.019 0.000 1.044 392 I HN 0.157 nan 8.210 nan 0.000 0.408 393 L N 1.975 123.242 121.223 0.075 0.000 2.583 393 L HA 0.149 4.489 4.340 -0.001 0.000 0.239 393 L C 0.003 176.908 176.870 0.058 0.000 1.347 393 L CA 0.515 55.412 54.840 0.094 0.000 1.246 393 L CB -0.950 41.166 42.059 0.094 0.000 1.496 393 L HN 0.069 nan 8.230 nan 0.000 0.413 394 S N 0.309 116.037 115.700 0.047 0.000 2.420 394 S HA 0.324 4.793 4.470 -0.001 0.000 0.313 394 S C 1.327 175.933 174.600 0.011 0.000 1.079 394 S CA -0.451 57.763 58.200 0.024 0.000 1.104 394 S CB 1.552 64.760 63.200 0.014 0.000 0.969 394 S HN 0.632 nan 8.310 nan 0.000 0.471 395 G N 1.718 110.522 108.800 0.007 0.000 2.956 395 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.207 395 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.207 395 G C 0.539 175.423 174.900 -0.025 0.000 1.162 395 G CA -0.063 45.033 45.100 -0.006 0.000 0.796 395 G HN 0.749 nan 8.290 nan 0.000 0.527 396 D N -0.408 119.971 120.400 -0.035 0.000 2.463 396 D HA 0.075 4.715 4.640 -0.001 0.000 0.224 396 D C 0.527 176.760 176.300 -0.112 0.000 1.174 396 D CA -0.525 53.441 54.000 -0.055 0.000 0.829 396 D CB 0.203 40.982 40.800 -0.036 0.000 0.993 396 D HN -0.079 nan 8.370 nan 0.000 0.497 397 R N 1.403 121.816 120.500 -0.144 0.000 2.390 397 R HA 0.355 4.695 4.340 -0.001 0.000 0.291 397 R C -2.410 173.688 176.300 -0.336 0.000 1.070 397 R CA -2.017 53.896 56.100 -0.313 0.000 1.014 397 R CB -0.327 29.817 30.300 -0.260 0.000 1.007 397 R HN 0.062 nan 8.270 nan 0.000 0.466 398 P HA 0.021 nan 4.420 nan 0.000 0.261 398 P C 0.609 177.821 177.300 -0.147 0.000 1.183 398 P CA 0.846 63.774 63.100 -0.286 0.000 0.761 398 P CB 0.449 31.978 31.700 -0.284 0.000 0.785 399 G N 2.099 110.863 108.800 -0.060 0.000 2.159 399 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.256 399 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.256 399 G C 0.018 174.913 174.900 -0.007 0.000 0.977 399 G CA -0.477 44.619 45.100 -0.008 0.000 0.652 399 G HN 0.454 nan 8.290 nan 0.000 0.531 400 L N 0.130 121.336 121.223 -0.030 0.000 2.456 400 L HA 0.327 4.666 4.340 -0.001 0.000 0.272 400 L C 2.002 178.861 176.870 -0.019 0.000 1.189 400 L CA -0.378 54.448 54.840 -0.022 0.000 0.846 400 L CB 0.747 42.787 42.059 -0.032 0.000 1.111 400 L HN 0.113 nan 8.230 nan 0.000 0.475 401 L N 2.026 123.237 121.223 -0.019 0.000 2.354 401 L HA 0.119 4.458 4.340 -0.001 0.000 0.212 401 L C 0.606 177.463 176.870 -0.021 0.000 1.091 401 L CA 0.482 55.311 54.840 -0.018 0.000 0.828 401 L CB 0.002 42.050 42.059 -0.018 0.000 0.973 401 L HN 0.610 nan 8.230 nan 0.000 0.461 402 N N -0.667 118.017 118.700 -0.026 0.000 2.750 402 N HA 0.153 4.892 4.740 -0.001 0.000 0.253 402 N C 0.564 176.059 175.510 -0.024 0.000 1.408 402 N CA -0.024 53.011 53.050 -0.025 0.000 0.780 402 N CB 1.091 39.560 38.487 -0.031 0.000 1.191 402 N HN -0.240 nan 8.380 nan 0.000 0.511 403 V N 1.621 121.523 119.914 -0.019 0.000 2.287 403 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 403 V C 2.590 178.678 176.094 -0.010 0.000 1.053 403 V CA 1.395 63.686 62.300 -0.015 0.000 1.027 403 V CB -0.287 31.528 31.823 -0.014 0.000 0.646 403 V HN 0.528 nan 8.190 nan 0.000 0.447 404 K N 0.173 120.568 120.400 -0.009 0.000 2.059 404 K HA -0.217 4.102 4.320 -0.001 0.000 0.212 404 K C 0.193 176.791 176.600 -0.004 0.000 1.050 404 K CA 2.507 58.791 56.287 -0.005 0.000 0.927 404 K CB -1.567 30.930 32.500 -0.005 0.000 0.714 404 K HN 0.398 nan 8.250 nan 0.000 0.447 405 P HA -0.104 nan 4.420 nan 0.000 0.215 405 P C 1.614 178.910 177.300 -0.006 0.000 1.153 405 P CA 1.224 64.317 63.100 -0.012 0.000 0.853 405 P CB -0.032 31.653 31.700 -0.025 0.000 0.788 406 I N -0.284 120.282 120.570 -0.007 0.000 2.163 406 I HA -0.252 3.918 4.170 -0.001 0.000 0.243 406 I C 2.263 178.392 176.117 0.020 0.000 1.085 406 I CA 1.620 62.925 61.300 0.007 0.000 1.347 406 I CB -0.626 37.376 38.000 0.004 0.000 1.044 406 I HN 0.019 nan 8.210 nan 0.000 0.408 407 E N 0.558 120.767 120.200 0.015 0.000 2.110 407 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 407 E C 1.669 178.284 176.600 0.025 0.000 0.988 407 E CA 1.148 57.561 56.400 0.022 0.000 0.804 407 E CB -0.120 29.589 29.700 0.016 0.000 0.745 407 E HN 0.494 nan 8.360 nan 0.000 0.458 408 D N 0.869 121.280 120.400 0.018 0.000 2.117 408 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 408 D C 2.046 178.359 176.300 0.022 0.000 0.987 408 D CA 0.871 54.882 54.000 0.017 0.000 0.829 408 D CB -0.160 40.645 40.800 0.009 0.000 0.961 408 D HN 0.205 nan 8.370 nan 0.000 0.460 409 I N 0.779 121.364 120.570 0.024 0.000 2.142 409 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 409 I C 2.697 178.839 176.117 0.041 0.000 1.078 409 I CA 1.048 62.366 61.300 0.030 0.000 1.343 409 I CB -0.318 37.706 38.000 0.038 0.000 1.046 409 I HN -0.006 nan 8.210 nan 0.000 0.405 410 Q N 0.873 120.703 119.800 0.050 0.000 2.135 410 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 410 Q C 1.660 177.703 176.000 0.071 0.000 0.981 410 Q CA 2.100 57.941 55.803 0.063 0.000 0.856 410 Q CB 0.003 28.778 28.738 0.061 0.000 0.902 410 Q HN 0.443 nan 8.270 nan 0.000 0.425 411 D N -0.018 120.417 120.400 0.058 0.000 2.123 411 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 411 D C 1.473 177.805 176.300 0.054 0.000 0.992 411 D CA 1.351 55.388 54.000 0.061 0.000 0.833 411 D CB -0.393 40.434 40.800 0.045 0.000 0.954 411 D HN 0.421 nan 8.370 nan 0.000 0.455 412 N N -0.140 118.584 118.700 0.039 0.000 2.106 412 N HA -0.108 4.632 4.740 -0.001 0.000 0.188 412 N C 1.936 177.467 175.510 0.035 0.000 1.029 412 N CA 0.424 53.490 53.050 0.027 0.000 0.848 412 N CB -0.035 38.462 38.487 0.015 0.000 1.007 412 N HN 0.080 nan 8.380 nan 0.000 0.423 413 L N 0.973 122.227 121.223 0.052 0.000 2.012 413 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 413 L C 2.429 179.356 176.870 0.094 0.000 1.073 413 L CA 1.047 55.930 54.840 0.072 0.000 0.748 413 L CB -0.522 41.587 42.059 0.085 0.000 0.891 413 L HN 0.274 nan 8.230 nan 0.000 0.431 414 L N -0.853 120.443 121.223 0.122 0.000 2.042 414 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 414 L C 2.809 179.698 176.870 0.031 0.000 1.076 414 L CA 1.385 56.336 54.840 0.186 0.000 0.749 414 L CB -0.568 41.642 42.059 0.252 0.000 0.893 414 L HN 0.362 nan 8.230 nan 0.000 0.432 415 Q N -0.460 119.341 119.800 0.001 0.000 2.124 415 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 415 Q C 2.453 178.395 176.000 -0.098 0.000 0.977 415 Q CA 1.539 57.297 55.803 -0.075 0.000 0.850 415 Q CB -0.271 28.447 28.738 -0.034 0.000 0.901 415 Q HN 0.593 nan 8.270 nan 0.000 0.429 416 A N 1.148 123.947 122.820 -0.035 0.000 1.902 416 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 416 A C 2.068 179.631 177.584 -0.034 0.000 1.181 416 A CA 1.179 53.203 52.037 -0.021 0.000 0.623 416 A CB -0.548 18.465 19.000 0.020 0.000 0.818 416 A HN 0.335 nan 8.150 nan 0.000 0.443 417 L N 0.187 121.404 121.223 -0.011 0.000 2.093 417 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 417 L C 2.189 178.966 176.870 -0.154 0.000 1.085 417 L CA 2.635 57.487 54.840 0.020 0.000 0.755 417 L CB -0.633 41.545 42.059 0.199 0.000 0.904 417 L HN 0.618 nan 8.230 nan 0.000 0.435 418 E N -0.763 119.154 120.200 -0.473 0.000 2.051 418 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 418 E C 2.162 178.557 176.600 -0.341 0.000 0.991 418 E CA 1.458 57.367 56.400 -0.818 0.000 0.799 418 E CB -0.263 28.786 29.700 -1.085 0.000 0.748 418 E HN 0.425 nan 8.360 nan 0.000 0.449 419 L N 1.316 122.408 121.223 -0.218 0.000 2.056 419 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 419 L C 2.444 179.270 176.870 -0.073 0.000 1.078 419 L CA 2.023 56.792 54.840 -0.118 0.000 0.749 419 L CB -0.733 41.276 42.059 -0.082 0.000 0.901 419 L HN 0.208 nan 8.230 nan 0.000 0.433 420 Q N -0.594 119.170 119.800 -0.059 0.000 2.170 420 Q HA -0.152 4.188 4.340 -0.001 0.000 0.203 420 Q C 1.997 178.003 176.000 0.010 0.000 0.976 420 Q CA 1.855 57.644 55.803 -0.024 0.000 0.858 420 Q CB -0.386 28.345 28.738 -0.011 0.000 0.907 420 Q HN 0.617 nan 8.270 nan 0.000 0.433 421 L N -0.440 120.789 121.223 0.011 0.000 2.179 421 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 421 L C 2.239 179.155 176.870 0.077 0.000 1.096 421 L CA 1.058 55.944 54.840 0.077 0.000 0.779 421 L CB -0.256 41.835 42.059 0.053 0.000 0.922 421 L HN 0.154 nan 8.230 nan 0.000 0.443 422 K N 0.254 120.659 120.400 0.008 0.000 2.062 422 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 422 K C 2.066 178.668 176.600 0.003 0.000 1.051 422 K CA 1.036 57.326 56.287 0.006 0.000 0.941 422 K CB -0.075 32.409 32.500 -0.026 0.000 0.719 422 K HN 0.224 nan 8.250 nan 0.000 0.440 423 L N 0.779 121.994 121.223 -0.012 0.000 2.109 423 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 423 L C 2.048 178.886 176.870 -0.052 0.000 1.086 423 L CA 0.833 55.656 54.840 -0.028 0.000 0.760 423 L CB -0.273 41.767 42.059 -0.032 0.000 0.910 423 L HN 0.186 nan 8.230 nan 0.000 0.437 424 N N -0.959 117.710 118.700 -0.052 0.000 2.392 424 N HA -0.064 4.675 4.740 -0.001 0.000 0.177 424 N C 0.082 175.348 175.510 -0.407 0.000 1.066 424 N CA 0.622 53.561 53.050 -0.186 0.000 0.895 424 N CB 0.245 38.642 38.487 -0.151 0.000 0.988 424 N HN 0.321 nan 8.380 nan 0.000 0.457 425 H N -1.137 117.905 119.070 -0.046 0.000 2.616 425 H HA 0.259 4.815 4.556 -0.001 0.000 0.229 425 H C -1.806 173.502 175.328 -0.033 0.000 1.418 425 H CA -1.259 54.763 56.048 -0.043 0.000 1.248 425 H CB 1.241 30.973 29.762 -0.050 0.000 1.822 425 H HN 0.159 nan 8.280 nan 0.000 0.522 426 P HA -0.242 nan 4.420 nan 0.000 0.217 426 P C 1.302 178.614 177.300 0.020 0.000 1.148 426 P CA 1.431 64.540 63.100 0.015 0.000 0.828 426 P CB 0.651 32.345 31.700 -0.010 0.000 0.783 427 E N 0.049 120.262 120.200 0.022 0.000 2.299 427 E HA -0.024 4.325 4.350 -0.001 0.000 0.193 427 E C 0.775 177.388 176.600 0.022 0.000 0.998 427 E CA 0.409 56.819 56.400 0.016 0.000 0.851 427 E CB -0.772 28.932 29.700 0.008 0.000 0.795 427 E HN 0.039 nan 8.360 nan 0.000 0.492 428 S N 2.145 117.871 115.700 0.043 0.000 2.955 428 S HA 0.178 4.647 4.470 -0.001 0.000 0.294 428 S C -0.116 174.491 174.600 0.013 0.000 1.198 428 S CA -0.324 57.890 58.200 0.022 0.000 1.008 428 S CB -0.512 62.701 63.200 0.022 0.000 1.279 428 S HN 0.324 nan 8.310 nan 0.000 0.508 429 S N 3.998 119.702 115.700 0.008 0.000 2.576 429 S HA 0.267 4.736 4.470 -0.001 0.000 0.276 429 S C 0.331 174.936 174.600 0.008 0.000 1.339 429 S CA -0.507 57.700 58.200 0.013 0.000 1.039 429 S CB 0.660 63.866 63.200 0.011 0.000 0.902 429 S HN 0.690 nan 8.310 nan 0.000 0.516 430 Q N -0.891 118.927 119.800 0.031 0.000 2.481 430 Q HA -0.174 4.166 4.340 -0.001 0.000 0.258 430 Q C 0.530 176.537 176.000 0.011 0.000 0.961 430 Q CA 0.740 56.565 55.803 0.036 0.000 1.121 430 Q CB -2.110 26.634 28.738 0.012 0.000 1.503 430 Q HN 0.813 nan 8.270 nan 0.000 0.544 431 L N -0.622 120.605 121.223 0.006 0.000 2.093 431 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 431 L C 1.840 178.704 176.870 -0.009 0.000 1.085 431 L CA 2.111 56.914 54.840 -0.061 0.000 0.755 431 L CB -0.550 41.438 42.059 -0.117 0.000 0.904 431 L HN 0.325 nan 8.230 nan 0.000 0.435 432 F N 0.600 120.503 119.950 -0.080 0.000 2.069 432 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 432 F C 2.332 178.114 175.800 -0.030 0.000 1.113 432 F CA 1.599 59.571 58.000 -0.047 0.000 1.214 432 F CB -0.957 38.035 39.000 -0.013 0.000 0.978 432 F HN 0.151 nan 8.300 nan 0.000 0.474 433 A N -0.075 122.670 122.820 -0.124 0.000 1.902 433 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 433 A C 2.347 179.825 177.584 -0.176 0.000 1.181 433 A CA 1.956 53.867 52.037 -0.209 0.000 0.623 433 A CB -0.872 18.087 19.000 -0.069 0.000 0.818 433 A HN 0.472 nan 8.150 nan 0.000 0.443 434 K N -0.933 119.392 120.400 -0.126 0.000 2.097 434 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 434 K C 1.881 178.396 176.600 -0.142 0.000 1.050 434 K CA 1.257 57.472 56.287 -0.119 0.000 0.938 434 K CB -0.232 32.196 32.500 -0.121 0.000 0.718 434 K HN 0.349 nan 8.250 nan 0.000 0.442 435 L N 1.397 122.505 121.223 -0.191 0.000 2.056 435 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 435 L C 1.764 178.573 176.870 -0.101 0.000 1.078 435 L CA 1.536 56.240 54.840 -0.227 0.000 0.749 435 L CB -0.354 41.519 42.059 -0.310 0.000 0.901 435 L HN 0.194 nan 8.230 nan 0.000 0.433 436 L N -0.966 120.178 121.223 -0.131 0.000 2.083 436 L HA -0.237 4.102 4.340 -0.001 0.000 0.209 436 L C 2.563 179.452 176.870 0.032 0.000 1.083 436 L CA 1.277 56.096 54.840 -0.034 0.000 0.752 436 L CB -0.603 41.322 42.059 -0.223 0.000 0.899 436 L HN 0.401 nan 8.230 nan 0.000 0.433 437 Q N -0.260 119.533 119.800 -0.013 0.000 2.364 437 Q HA -0.208 4.131 4.340 -0.001 0.000 0.207 437 Q C 1.914 177.974 176.000 0.099 0.000 0.970 437 Q CA 0.843 56.662 55.803 0.027 0.000 0.888 437 Q CB 0.053 28.789 28.738 -0.004 0.000 0.951 437 Q HN 0.155 nan 8.270 nan 0.000 0.469 438 K N 0.177 120.668 120.400 0.152 0.000 2.442 438 K HA -0.057 4.262 4.320 -0.001 0.000 0.198 438 K C 1.615 178.416 176.600 0.334 0.000 1.042 438 K CA 0.717 57.179 56.287 0.292 0.000 0.958 438 K CB 0.113 32.859 32.500 0.409 0.000 0.766 438 K HN 0.143 nan 8.250 nan 0.000 0.474 439 M N -0.161 119.597 119.600 0.262 0.000 2.202 439 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 439 M C 1.639 178.017 176.300 0.129 0.000 1.063 439 M CA 1.651 57.071 55.300 0.200 0.000 1.097 439 M CB -1.306 31.386 32.600 0.153 0.000 1.382 439 M HN 0.065 nan 8.290 nan 0.000 0.413 440 T N 0.808 115.434 114.554 0.121 0.000 2.720 440 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 440 T C 1.268 176.020 174.700 0.088 0.000 1.037 440 T CA 1.831 63.984 62.100 0.088 0.000 1.144 440 T CB -0.418 68.496 68.868 0.078 0.000 0.864 440 T HN 0.366 nan 8.240 nan 0.000 0.444 441 D N 1.108 121.594 120.400 0.142 0.000 2.097 441 D HA -0.014 4.625 4.640 -0.001 0.000 0.195 441 D C 2.066 178.341 176.300 -0.043 0.000 0.989 441 D CA 0.686 54.773 54.000 0.145 0.000 0.827 441 D CB -0.457 40.599 40.800 0.426 0.000 0.966 441 D HN 0.252 nan 8.370 nan 0.000 0.456 442 L N 0.452 121.610 121.223 -0.108 0.000 1.989 442 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 442 L C 2.548 179.382 176.870 -0.059 0.000 1.071 442 L CA 1.146 55.859 54.840 -0.212 0.000 0.749 442 L CB -0.352 41.638 42.059 -0.115 0.000 0.890 442 L HN 0.017 nan 8.230 nan 0.000 0.431 443 R N -0.150 120.355 120.500 0.008 0.000 2.103 443 R HA -0.242 4.098 4.340 -0.001 0.000 0.242 443 R C 2.174 178.492 176.300 0.030 0.000 1.142 443 R CA 1.630 57.754 56.100 0.042 0.000 0.960 443 R CB -0.787 29.543 30.300 0.049 0.000 0.858 443 R HN 0.368 nan 8.270 nan 0.000 0.439 444 Q N 0.672 120.476 119.800 0.008 0.000 2.167 444 Q HA -0.032 4.307 4.340 -0.001 0.000 0.202 444 Q C 1.940 177.923 176.000 -0.029 0.000 0.970 444 Q CA 1.058 56.861 55.803 -0.000 0.000 0.855 444 Q CB -0.079 28.663 28.738 0.007 0.000 0.911 444 Q HN 0.192 nan 8.270 nan 0.000 0.438 445 I N -0.374 120.146 120.570 -0.083 0.000 2.179 445 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 445 I C 2.164 178.228 176.117 -0.088 0.000 1.088 445 I CA 0.883 62.077 61.300 -0.177 0.000 1.357 445 I CB -1.353 36.405 38.000 -0.403 0.000 1.051 445 I HN 0.087 nan 8.210 nan 0.000 0.409 446 V N 0.888 120.824 119.914 0.037 0.000 2.282 446 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 446 V C 2.600 178.760 176.094 0.110 0.000 1.057 446 V CA 2.469 64.863 62.300 0.157 0.000 1.032 446 V CB -1.184 30.748 31.823 0.183 0.000 0.645 446 V HN 0.448 nan 8.190 nan 0.000 0.447 447 T N -0.346 114.245 114.554 0.062 0.000 2.652 447 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 447 T C 1.810 176.510 174.700 0.001 0.000 1.039 447 T CA 1.936 64.057 62.100 0.034 0.000 1.153 447 T CB -0.321 68.560 68.868 0.022 0.000 0.863 447 T HN 0.625 nan 8.240 nan 0.000 0.428 448 E N -0.141 120.049 120.200 -0.016 0.000 2.085 448 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 448 E C 2.106 178.660 176.600 -0.077 0.000 0.994 448 E CA 1.386 57.751 56.400 -0.060 0.000 0.801 448 E CB -0.231 29.428 29.700 -0.068 0.000 0.743 448 E HN 0.593 nan 8.360 nan 0.000 0.453 449 H N 0.461 119.475 119.070 -0.095 0.000 2.290 449 H HA -0.140 4.416 4.556 -0.001 0.000 0.298 449 H C 2.222 177.494 175.328 -0.092 0.000 1.087 449 H CA 2.279 58.305 56.048 -0.037 0.000 1.291 449 H CB -0.128 29.667 29.762 0.055 0.000 1.369 449 H HN 0.120 nan 8.280 nan 0.000 0.492 450 V N -1.094 118.794 119.914 -0.044 0.000 2.332 450 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 450 V C 2.008 177.995 176.094 -0.179 0.000 1.055 450 V CA 2.079 64.254 62.300 -0.209 0.000 1.038 450 V CB -0.832 30.902 31.823 -0.149 0.000 0.651 450 V HN 0.478 nan 8.190 nan 0.000 0.450 451 Q N -0.299 119.416 119.800 -0.142 0.000 2.050 451 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 451 Q C 2.300 178.175 176.000 -0.208 0.000 0.980 451 Q CA 2.076 57.791 55.803 -0.146 0.000 0.840 451 Q CB -0.366 28.295 28.738 -0.129 0.000 0.898 451 Q HN 0.596 nan 8.270 nan 0.000 0.424 452 L N 0.322 121.366 121.223 -0.297 0.000 2.079 452 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 452 L C 1.970 178.647 176.870 -0.322 0.000 1.081 452 L CA 1.368 55.938 54.840 -0.449 0.000 0.752 452 L CB -0.418 41.145 42.059 -0.827 0.000 0.896 452 L HN 0.194 nan 8.230 nan 0.000 0.433 453 L N -0.954 120.149 121.223 -0.199 0.000 2.083 453 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 453 L C 2.596 179.414 176.870 -0.086 0.000 1.083 453 L CA 1.488 56.293 54.840 -0.058 0.000 0.752 453 L CB -0.973 41.017 42.059 -0.115 0.000 0.899 453 L HN 0.370 nan 8.230 nan 0.000 0.433 454 Q N -0.868 118.860 119.800 -0.120 0.000 2.096 454 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 454 Q C 2.359 178.297 176.000 -0.103 0.000 0.982 454 Q CA 1.631 57.379 55.803 -0.092 0.000 0.850 454 Q CB -0.776 27.907 28.738 -0.092 0.000 0.901 454 Q HN 0.382 nan 8.270 nan 0.000 0.422 455 V N 1.785 121.607 119.914 -0.152 0.000 2.237 455 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 455 V C 2.420 178.409 176.094 -0.174 0.000 1.046 455 V CA 1.495 63.691 62.300 -0.173 0.000 1.007 455 V CB -0.643 31.037 31.823 -0.238 0.000 0.638 455 V HN 0.261 nan 8.190 nan 0.000 0.445 456 I N 0.271 120.710 120.570 -0.218 0.000 2.248 456 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 456 I C 2.412 178.482 176.117 -0.079 0.000 1.107 456 I CA 1.891 63.063 61.300 -0.213 0.000 1.373 456 I CB -1.391 36.447 38.000 -0.270 0.000 1.055 456 I HN 0.412 nan 8.210 nan 0.000 0.418 457 K N 1.425 121.802 120.400 -0.038 0.000 2.152 457 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 457 K C 1.887 178.481 176.600 -0.010 0.000 1.048 457 K CA 1.330 57.619 56.287 0.003 0.000 0.933 457 K CB 0.145 32.651 32.500 0.009 0.000 0.721 457 K HN 0.360 nan 8.250 nan 0.000 0.447 458 K N -0.866 119.512 120.400 -0.036 0.000 2.334 458 K HA 0.013 4.333 4.320 -0.001 0.000 0.195 458 K C 1.706 178.285 176.600 -0.035 0.000 1.045 458 K CA 1.212 57.480 56.287 -0.032 0.000 1.004 458 K CB 0.614 33.090 32.500 -0.041 0.000 0.837 458 K HN 0.258 nan 8.250 nan 0.000 0.510 459 T N -1.107 113.415 114.554 -0.052 0.000 3.044 459 T HA 0.107 4.456 4.350 -0.001 0.000 0.250 459 T C 0.634 175.323 174.700 -0.018 0.000 1.081 459 T CA 0.040 62.111 62.100 -0.048 0.000 1.040 459 T CB 0.253 69.070 68.868 -0.085 0.000 0.962 459 T HN -0.110 nan 8.240 nan 0.000 0.506 460 E N 2.602 122.800 120.200 -0.003 0.000 3.167 460 E HA 0.196 4.546 4.350 -0.001 0.000 0.212 460 E C 0.811 177.434 176.600 0.039 0.000 1.143 460 E CA -0.077 56.344 56.400 0.034 0.000 1.002 460 E CB 0.760 30.504 29.700 0.072 0.000 1.315 460 E HN 0.596 nan 8.360 nan 0.000 0.422 461 T N -2.017 112.553 114.554 0.026 0.000 3.098 461 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 461 T C 0.934 175.653 174.700 0.032 0.000 1.145 461 T CA 1.092 63.208 62.100 0.026 0.000 1.092 461 T CB 0.024 68.901 68.868 0.016 0.000 0.908 461 T HN 0.208 nan 8.240 nan 0.000 0.526 462 D N -0.618 119.805 120.400 0.038 0.000 2.389 462 D HA 0.107 4.747 4.640 -0.001 0.000 0.206 462 D C 0.786 177.116 176.300 0.050 0.000 1.055 462 D CA -0.243 53.779 54.000 0.037 0.000 0.856 462 D CB -0.137 40.681 40.800 0.031 0.000 0.957 462 D HN 0.358 nan 8.370 nan 0.000 0.509 463 M N 1.748 121.391 119.600 0.071 0.000 2.211 463 M HA 0.163 4.643 4.480 -0.001 0.000 0.356 463 M C -0.469 175.894 176.300 0.106 0.000 1.216 463 M CA -0.146 55.217 55.300 0.104 0.000 1.134 463 M CB 1.514 34.207 32.600 0.155 0.000 1.564 463 M HN -0.085 nan 8.290 nan 0.000 0.463 464 S N 4.518 120.281 115.700 0.104 0.000 2.449 464 S HA 0.543 5.013 4.470 -0.001 0.000 0.310 464 S C -0.775 173.897 174.600 0.121 0.000 1.096 464 S CA -1.035 57.217 58.200 0.088 0.000 1.095 464 S CB 1.565 64.790 63.200 0.041 0.000 1.007 464 S HN 0.639 nan 8.310 nan 0.000 0.474 465 L N 4.238 125.542 121.223 0.136 0.000 2.305 465 L HA 0.343 4.683 4.340 -0.001 0.000 0.281 465 L C 0.346 177.310 176.870 0.156 0.000 1.085 465 L CA -0.151 54.792 54.840 0.171 0.000 0.813 465 L CB 0.363 42.540 42.059 0.196 0.000 1.157 465 L HN 0.880 nan 8.230 nan 0.000 0.436 466 H N 6.832 125.944 119.070 0.068 0.000 3.167 466 H HA -0.012 4.543 4.556 -0.001 0.000 0.306 466 H C -1.846 173.518 175.328 0.060 0.000 0.965 466 H CA -0.822 55.259 56.048 0.055 0.000 1.408 466 H CB 0.988 30.777 29.762 0.044 0.000 1.406 466 H HN 0.546 nan 8.280 nan 0.000 0.576 467 P HA -0.240 nan 4.420 nan 0.000 0.216 467 P C 1.816 179.241 177.300 0.208 0.000 1.157 467 P CA 1.034 64.215 63.100 0.135 0.000 0.880 467 P CB 0.161 31.876 31.700 0.026 0.000 0.791 468 L N -1.418 120.016 121.223 0.353 0.000 2.042 468 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 468 L C 1.985 178.883 176.870 0.046 0.000 1.076 468 L CA 1.976 56.895 54.840 0.132 0.000 0.749 468 L CB -1.477 40.595 42.059 0.022 0.000 0.893 468 L HN -0.115 nan 8.230 nan 0.000 0.432 469 L N -0.740 120.538 121.223 0.091 0.000 2.156 469 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 469 L C 2.608 179.569 176.870 0.151 0.000 1.095 469 L CA 1.494 56.376 54.840 0.071 0.000 0.770 469 L CB -0.981 41.180 42.059 0.170 0.000 0.914 469 L HN 0.424 nan 8.230 nan 0.000 0.439 470 Q N -1.013 118.894 119.800 0.177 0.000 2.124 470 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 470 Q C 1.989 178.056 176.000 0.112 0.000 0.977 470 Q CA 1.022 56.927 55.803 0.170 0.000 0.850 470 Q CB -0.036 28.780 28.738 0.131 0.000 0.901 470 Q HN 0.416 nan 8.270 nan 0.000 0.429 471 E N 0.630 120.868 120.200 0.064 0.000 2.150 471 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 471 E C 1.912 178.497 176.600 -0.024 0.000 0.985 471 E CA 0.739 57.153 56.400 0.023 0.000 0.814 471 E CB 0.063 29.772 29.700 0.015 0.000 0.752 471 E HN 0.411 nan 8.360 nan 0.000 0.466 472 I N -0.462 120.061 120.570 -0.079 0.000 2.235 472 I HA -0.242 3.928 4.170 -0.001 0.000 0.241 472 I C 2.012 178.033 176.117 -0.160 0.000 1.085 472 I CA 0.837 62.027 61.300 -0.183 0.000 1.378 472 I CB -0.458 37.362 38.000 -0.299 0.000 1.076 472 I HN 0.023 nan 8.210 nan 0.000 0.415 473 Y N 1.668 121.973 120.300 0.008 0.000 2.497 473 Y HA -0.159 4.391 4.550 -0.001 0.000 0.292 473 Y C 2.054 177.947 175.900 -0.012 0.000 1.137 473 Y CA 0.369 58.465 58.100 -0.006 0.000 1.285 473 Y CB -0.900 37.579 38.460 0.031 0.000 0.991 473 Y HN 0.102 nan 8.280 nan 0.000 0.556 474 K N 0.988 121.464 120.400 0.127 0.000 2.600 474 K HA -0.186 4.133 4.320 -0.001 0.000 0.219 474 K C 0.163 176.805 176.600 0.070 0.000 0.669 474 K CA 1.747 58.083 56.287 0.081 0.000 0.848 474 K CB -0.672 31.855 32.500 0.045 0.000 0.270 474 K HN 0.052 nan 8.250 nan 0.000 1.058 475 D N -0.022 120.409 120.400 0.051 0.000 2.361 475 D HA 0.369 5.009 4.640 -0.001 0.000 0.239 475 D C 0.256 176.603 176.300 0.077 0.000 1.200 475 D CA 0.444 54.484 54.000 0.067 0.000 0.915 475 D CB 0.749 41.591 40.800 0.071 0.000 1.170 475 D HN 0.345 nan 8.370 nan 0.000 0.444 476 L N 0.000 121.297 121.223 0.123 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.956 54.840 0.193 0.000 0.813 476 L CB 0.000 42.137 42.059 0.129 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502