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 3h0a_1_D DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIKXX XXXXXQEQSK EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETDMSL HPLLQEIYKD LY 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.299 177.300 -0.001 0.000 1.155 206 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 206 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 207 E N 0.460 120.659 120.200 -0.002 0.000 2.110 207 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 207 E C 1.716 178.316 176.600 -0.001 0.000 0.988 207 E CA 1.644 58.043 56.400 -0.001 0.000 0.804 207 E CB -0.051 29.648 29.700 -0.002 0.000 0.745 207 E HN 0.308 nan 8.360 nan 0.000 0.458 208 S N 0.364 116.062 115.700 -0.004 0.000 2.374 208 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 208 S C 2.016 176.617 174.600 0.001 0.000 1.037 208 S CA 1.220 59.417 58.200 -0.005 0.000 1.024 208 S CB -0.233 62.962 63.200 -0.008 0.000 0.861 208 S HN 0.460 nan 8.310 nan 0.000 0.456 209 A N 1.424 124.246 122.820 0.003 0.000 1.969 209 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 209 A C 1.811 179.401 177.584 0.011 0.000 1.169 209 A CA 1.566 53.608 52.037 0.007 0.000 0.635 209 A CB -0.512 18.491 19.000 0.006 0.000 0.810 209 A HN 0.339 nan 8.150 nan 0.000 0.445 210 D N 0.176 120.581 120.400 0.008 0.000 2.097 210 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 210 D C 1.942 178.251 176.300 0.016 0.000 0.984 210 D CA 0.954 54.959 54.000 0.008 0.000 0.826 210 D CB -0.365 40.437 40.800 0.003 0.000 0.973 210 D HN 0.421 nan 8.370 nan 0.000 0.460 211 L N 0.473 121.705 121.223 0.015 0.000 2.129 211 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 211 L C 2.416 179.305 176.870 0.031 0.000 1.087 211 L CA 0.966 55.818 54.840 0.021 0.000 0.757 211 L CB -0.255 41.809 42.059 0.009 0.000 0.896 211 L HN -0.028 nan 8.230 nan 0.000 0.434 212 R N -0.062 120.455 120.500 0.028 0.000 2.093 212 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 212 R C 2.336 178.671 176.300 0.057 0.000 1.101 212 R CA 1.250 57.372 56.100 0.037 0.000 0.979 212 R CB -0.964 29.352 30.300 0.027 0.000 0.877 212 R HN 0.317 nan 8.270 nan 0.000 0.441 213 A N 1.585 124.436 122.820 0.050 0.000 1.865 213 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 213 A C 2.197 179.839 177.584 0.096 0.000 1.191 213 A CA 1.474 53.548 52.037 0.062 0.000 0.623 213 A CB -0.740 18.282 19.000 0.035 0.000 0.826 213 A HN 0.231 nan 8.150 nan 0.000 0.444 214 L N -0.154 121.115 121.223 0.076 0.000 2.042 214 L HA -0.127 4.212 4.340 -0.000 0.000 0.210 214 L C 2.605 179.569 176.870 0.157 0.000 1.076 214 L CA 2.400 57.301 54.840 0.102 0.000 0.749 214 L CB -0.722 41.370 42.059 0.056 0.000 0.893 214 L HN 0.353 nan 8.230 nan 0.000 0.432 215 A N -0.838 122.056 122.820 0.123 0.000 1.972 215 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 215 A C 2.346 180.039 177.584 0.181 0.000 1.169 215 A CA 1.898 54.014 52.037 0.132 0.000 0.635 215 A CB -0.521 18.529 19.000 0.084 0.000 0.810 215 A HN 0.484 nan 8.150 nan 0.000 0.446 216 K N -0.771 119.735 120.400 0.178 0.000 2.098 216 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 216 K C 1.848 178.562 176.600 0.189 0.000 1.051 216 K CA 1.581 57.984 56.287 0.194 0.000 0.957 216 K CB -0.534 32.045 32.500 0.132 0.000 0.738 216 K HN 0.584 nan 8.250 nan 0.000 0.447 217 H N 0.302 119.430 119.070 0.097 0.000 2.289 217 H HA -0.132 4.424 4.556 -0.000 0.000 0.294 217 H C 1.599 177.009 175.328 0.137 0.000 1.095 217 H CA 2.558 58.656 56.048 0.083 0.000 1.256 217 H CB -0.200 29.594 29.762 0.054 0.000 1.359 217 H HN 0.193 nan 8.280 nan 0.000 0.487 218 L N -0.963 120.380 121.223 0.200 0.000 2.179 218 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 218 L C 2.192 179.290 176.870 0.381 0.000 1.096 218 L CA 0.820 55.803 54.840 0.238 0.000 0.779 218 L CB -0.433 41.799 42.059 0.288 0.000 0.922 218 L HN 0.368 nan 8.230 nan 0.000 0.443 219 Y N 1.474 121.854 120.300 0.134 0.000 2.109 219 Y HA -0.246 4.304 4.550 -0.000 0.000 0.285 219 Y C 2.295 178.285 175.900 0.150 0.000 1.131 219 Y CA 1.248 59.418 58.100 0.117 0.000 1.121 219 Y CB -0.623 37.868 38.460 0.052 0.000 0.987 219 Y HN 0.205 nan 8.280 nan 0.000 0.495 220 D N -0.433 119.944 120.400 -0.039 0.000 2.191 220 D HA -0.260 4.380 4.640 -0.000 0.000 0.190 220 D C 2.458 178.742 176.300 -0.027 0.000 1.007 220 D CA 2.034 55.953 54.000 -0.136 0.000 0.865 220 D CB -0.719 40.010 40.800 -0.119 0.000 0.929 220 D HN 0.389 nan 8.370 nan 0.000 0.447 221 S N -1.016 114.690 115.700 0.009 0.000 2.368 221 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 221 S C 2.047 176.766 174.600 0.198 0.000 1.030 221 S CA 1.002 59.234 58.200 0.054 0.000 0.999 221 S CB -0.517 62.658 63.200 -0.042 0.000 0.844 221 S HN 0.366 nan 8.310 nan 0.000 0.459 222 Y N 1.854 122.274 120.300 0.200 0.000 2.097 222 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 222 Y C 2.088 178.045 175.900 0.095 0.000 1.152 222 Y CA 2.024 60.145 58.100 0.034 0.000 1.136 222 Y CB -0.351 38.223 38.460 0.190 0.000 0.975 222 Y HN 0.242 nan 8.280 nan 0.000 0.498 223 I N 0.794 121.544 120.570 0.301 0.000 2.264 223 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 223 I C 2.110 178.211 176.117 -0.027 0.000 1.111 223 I CA 1.721 63.099 61.300 0.131 0.000 1.382 223 I CB -1.116 36.913 38.000 0.048 0.000 1.060 223 I HN 0.359 nan 8.210 nan 0.000 0.418 224 K N 0.091 120.453 120.400 -0.063 0.000 2.228 224 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 224 K C 1.995 178.473 176.600 -0.202 0.000 1.051 224 K CA 0.965 57.186 56.287 -0.110 0.000 0.960 224 K CB 0.111 32.556 32.500 -0.093 0.000 0.743 224 K HN 0.192 nan 8.250 nan 0.000 0.458 225 S N 0.074 115.547 115.700 -0.378 0.000 2.524 225 S HA 0.133 4.603 4.470 -0.000 0.000 0.216 225 S C -0.205 173.930 174.600 -0.775 0.000 0.987 225 S CA 0.188 57.990 58.200 -0.663 0.000 0.909 225 S CB 0.192 62.833 63.200 -0.931 0.000 0.781 225 S HN 0.039 nan 8.310 nan 0.000 0.521 226 F N 1.532 121.320 119.950 -0.270 0.000 2.500 226 F HA 0.421 4.948 4.527 -0.000 0.000 0.349 226 F C -2.190 173.484 175.800 -0.210 0.000 1.127 226 F CA -2.770 55.045 58.000 -0.309 0.000 0.998 226 F CB 1.254 39.918 39.000 -0.559 0.000 1.237 226 F HN -0.125 nan 8.300 nan 0.000 0.439 227 P HA -0.110 nan 4.420 nan 0.000 0.218 227 P C 0.031 177.338 177.300 0.011 0.000 1.148 227 P CA 1.133 64.231 63.100 -0.004 0.000 0.822 227 P CB 0.895 32.589 31.700 -0.011 0.000 0.784 228 L N 0.626 121.854 121.223 0.009 0.000 2.342 228 L HA 0.306 4.646 4.340 -0.000 0.000 0.276 228 L C -0.131 176.740 176.870 0.003 0.000 0.997 228 L CA -0.336 54.511 54.840 0.012 0.000 0.838 228 L CB 1.353 43.417 42.059 0.009 0.000 1.224 228 L HN -0.011 nan 8.230 nan 0.000 0.416 229 T N 0.327 114.909 114.554 0.046 0.000 2.881 229 T HA 0.269 4.619 4.350 -0.000 0.000 0.278 229 T C 1.027 175.788 174.700 0.101 0.000 0.982 229 T CA -0.566 61.592 62.100 0.098 0.000 0.989 229 T CB 2.103 71.072 68.868 0.168 0.000 1.058 229 T HN 0.639 nan 8.240 nan 0.000 0.529 230 K N 0.494 120.976 120.400 0.136 0.000 2.057 230 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 230 K C 2.483 179.139 176.600 0.093 0.000 1.049 230 K CA 1.310 57.660 56.287 0.106 0.000 0.931 230 K CB -0.936 31.628 32.500 0.107 0.000 0.714 230 K HN 0.725 nan 8.250 nan 0.000 0.440 231 A N 1.645 124.527 122.820 0.104 0.000 1.896 231 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 231 A C 1.950 179.579 177.584 0.074 0.000 1.206 231 A CA 2.420 54.510 52.037 0.088 0.000 0.647 231 A CB -0.625 18.439 19.000 0.107 0.000 0.828 231 A HN 0.408 nan 8.150 nan 0.000 0.455 232 K N -0.445 120.001 120.400 0.077 0.000 2.097 232 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 232 K C 2.293 178.932 176.600 0.064 0.000 1.049 232 K CA 1.131 57.456 56.287 0.064 0.000 0.933 232 K CB -0.348 32.189 32.500 0.061 0.000 0.717 232 K HN 0.473 nan 8.250 nan 0.000 0.442 233 A N 1.563 124.426 122.820 0.071 0.000 1.873 233 A HA -0.137 4.182 4.320 -0.000 0.000 0.215 233 A C 2.046 179.677 177.584 0.078 0.000 1.186 233 A CA 1.216 53.300 52.037 0.079 0.000 0.616 233 A CB -0.246 18.803 19.000 0.083 0.000 0.823 233 A HN 0.066 nan 8.150 nan 0.000 0.442 234 R N -0.238 120.304 120.500 0.071 0.000 2.081 234 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 234 R C 2.386 178.713 176.300 0.045 0.000 1.131 234 R CA 1.408 57.544 56.100 0.060 0.000 0.960 234 R CB -1.428 28.904 30.300 0.053 0.000 0.856 234 R HN 0.523 nan 8.270 nan 0.000 0.436 235 A N 0.694 123.540 122.820 0.044 0.000 1.978 235 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 235 A C 2.291 179.891 177.584 0.026 0.000 1.170 235 A CA 1.254 53.311 52.037 0.032 0.000 0.636 235 A CB -0.429 18.593 19.000 0.035 0.000 0.810 235 A HN 0.213 nan 8.150 nan 0.000 0.448 236 I N -1.183 119.409 120.570 0.036 0.000 2.206 236 I HA -0.151 4.018 4.170 -0.000 0.000 0.239 236 I C 2.106 178.228 176.117 0.008 0.000 1.078 236 I CA 0.521 61.839 61.300 0.030 0.000 1.367 236 I CB -0.264 37.769 38.000 0.055 0.000 1.078 236 I HN 0.177 nan 8.210 nan 0.000 0.413 237 L N 0.561 121.801 121.223 0.028 0.000 2.064 237 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 237 L C 2.433 179.280 176.870 -0.039 0.000 1.077 237 L CA 2.479 57.318 54.840 -0.001 0.000 0.766 237 L CB -1.580 40.517 42.059 0.063 0.000 0.890 237 L HN 0.467 nan 8.230 nan 0.000 0.435 238 T N -4.157 110.389 114.554 -0.014 0.000 3.145 238 T HA 0.386 4.736 4.350 -0.000 0.000 0.255 238 T C 1.215 175.900 174.700 -0.026 0.000 1.039 238 T CA 0.189 62.277 62.100 -0.020 0.000 0.928 238 T CB -0.169 68.697 68.868 -0.003 0.000 1.029 238 T HN 0.426 nan 8.240 nan 0.000 0.554 239 G N 2.233 111.016 108.800 -0.029 0.000 2.356 239 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 239 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 239 G C 0.141 175.033 174.900 -0.013 0.000 1.022 239 G CA 0.246 45.330 45.100 -0.026 0.000 0.961 239 G HN 0.613 nan 8.290 nan 0.000 0.510 240 K N 0.230 120.629 120.400 -0.002 0.000 3.101 240 K HA 0.357 4.676 4.320 -0.000 0.000 0.229 240 K C 0.638 177.243 176.600 0.008 0.000 1.232 240 K CA 0.276 56.564 56.287 0.003 0.000 1.210 240 K CB 0.664 33.168 32.500 0.007 0.000 1.284 240 K HN 0.274 nan 8.250 nan 0.000 0.448 241 T N -1.599 112.958 114.554 0.006 0.000 2.838 241 T HA 0.179 4.529 4.350 -0.000 0.000 0.292 241 T C 1.185 175.890 174.700 0.008 0.000 1.113 241 T CA -0.513 61.593 62.100 0.011 0.000 1.008 241 T CB 1.529 70.406 68.868 0.016 0.000 1.259 241 T HN 0.237 nan 8.240 nan 0.000 0.520 242 T N -0.695 113.866 114.554 0.011 0.000 2.983 242 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 242 T C 0.415 175.122 174.700 0.012 0.000 1.037 242 T CA 0.117 62.223 62.100 0.010 0.000 1.142 242 T CB -0.370 68.505 68.868 0.011 0.000 0.876 242 T HN 0.675 nan 8.240 nan 0.000 0.455 243 D N 3.492 123.903 120.400 0.017 0.000 2.478 243 D HA 0.055 4.695 4.640 -0.000 0.000 0.234 243 D C 0.429 176.741 176.300 0.020 0.000 1.154 243 D CA 0.082 54.095 54.000 0.022 0.000 0.874 243 D CB 0.841 41.658 40.800 0.029 0.000 1.198 243 D HN 0.606 nan 8.370 nan 0.000 0.455 244 K N -0.016 120.398 120.400 0.024 0.000 2.344 244 K HA 0.091 4.411 4.320 -0.000 0.000 0.260 244 K C 0.041 176.655 176.600 0.025 0.000 0.988 244 K CA -0.473 55.827 56.287 0.021 0.000 0.909 244 K CB 0.212 32.730 32.500 0.030 0.000 0.968 244 K HN 0.365 nan 8.250 nan 0.000 0.505 245 S N 1.300 117.005 115.700 0.009 0.000 2.593 245 S HA 0.199 4.669 4.470 -0.000 0.000 0.269 245 S C -2.097 172.526 174.600 0.037 0.000 1.334 245 S CA -1.323 56.878 58.200 0.002 0.000 1.015 245 S CB -0.114 63.063 63.200 -0.038 0.000 0.912 245 S HN 0.617 nan 8.310 nan 0.000 0.541 246 P HA 0.082 nan 4.420 nan 0.000 0.266 246 P C -0.702 176.692 177.300 0.156 0.000 1.195 246 P CA -0.231 62.948 63.100 0.132 0.000 0.768 246 P CB 0.102 31.896 31.700 0.157 0.000 0.838 247 F N 3.792 123.795 119.950 0.090 0.000 2.506 247 F HA 0.106 4.632 4.527 -0.000 0.000 0.371 247 F C -0.001 175.888 175.800 0.148 0.000 1.078 247 F CA -0.209 57.847 58.000 0.094 0.000 1.195 247 F CB 0.427 39.470 39.000 0.071 0.000 1.099 247 F HN 0.006 nan 8.300 nan 0.000 0.548 248 V N 8.629 128.701 119.914 0.263 0.000 2.368 248 V HA 0.189 4.309 4.120 -0.000 0.000 0.266 248 V C 0.278 176.653 176.094 0.469 0.000 1.045 248 V CA -0.537 61.988 62.300 0.375 0.000 0.899 248 V CB 0.701 32.658 31.823 0.224 0.000 1.006 248 V HN 0.495 nan 8.190 nan 0.000 0.470 249 I N 6.792 127.575 120.570 0.354 0.000 2.291 249 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 249 I C 0.615 176.756 176.117 0.040 0.000 1.064 249 I CA -0.071 61.268 61.300 0.064 0.000 1.269 249 I CB 0.331 38.299 38.000 -0.053 0.000 1.418 249 I HN 0.803 nan 8.210 nan 0.000 0.485 250 Y N 3.084 123.302 120.300 -0.137 0.000 2.426 250 Y HA 0.409 4.959 4.550 -0.000 0.000 0.249 250 Y C -0.037 175.775 175.900 -0.147 0.000 1.103 250 Y CA -0.838 57.228 58.100 -0.057 0.000 1.256 250 Y CB -0.056 38.427 38.460 0.038 0.000 1.208 250 Y HN 0.499 nan 8.280 nan 0.000 0.519 251 D N -1.647 118.175 120.400 -0.964 0.000 2.759 251 D HA 0.173 4.813 4.640 -0.000 0.000 0.321 251 D C 0.803 176.713 176.300 -0.650 0.000 1.267 251 D CA -0.707 52.931 54.000 -0.603 0.000 0.933 251 D CB 0.314 40.912 40.800 -0.337 0.000 1.431 251 D HN -0.119 nan 8.370 nan 0.000 0.504 252 M N 0.267 119.780 119.600 -0.145 0.000 2.229 252 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 252 M C 1.304 177.525 176.300 -0.131 0.000 1.063 252 M CA 1.245 56.519 55.300 -0.043 0.000 1.114 252 M CB -1.401 31.261 32.600 0.103 0.000 1.387 252 M HN 0.496 nan 8.290 nan 0.000 0.420 253 N N 0.432 119.035 118.700 -0.161 0.000 2.058 253 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 253 N C 1.845 177.266 175.510 -0.148 0.000 1.037 253 N CA 1.822 54.797 53.050 -0.125 0.000 0.848 253 N CB -0.070 38.361 38.487 -0.093 0.000 1.021 253 N HN 0.381 nan 8.380 nan 0.000 0.422 254 S N 2.155 117.678 115.700 -0.294 0.000 2.353 254 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 254 S C 1.985 176.493 174.600 -0.154 0.000 1.035 254 S CA 0.682 58.771 58.200 -0.185 0.000 1.025 254 S CB -0.900 62.013 63.200 -0.479 0.000 0.902 254 S HN 0.276 nan 8.310 nan 0.000 0.440 255 L N 0.894 121.921 121.223 -0.326 0.000 2.034 255 L HA -0.169 4.171 4.340 -0.000 0.000 0.217 255 L C 2.457 179.247 176.870 -0.133 0.000 1.077 255 L CA 2.327 57.029 54.840 -0.230 0.000 0.769 255 L CB -0.908 41.035 42.059 -0.194 0.000 0.890 255 L HN 0.378 nan 8.230 nan 0.000 0.435 256 M N -1.215 118.323 119.600 -0.104 0.000 2.086 256 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 256 M C 2.304 178.550 176.300 -0.090 0.000 1.067 256 M CA 1.835 57.092 55.300 -0.072 0.000 1.116 256 M CB -0.872 31.702 32.600 -0.044 0.000 1.348 256 M HN 0.301 nan 8.290 nan 0.000 0.407 257 M N -0.461 119.089 119.600 -0.082 0.000 2.193 257 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 257 M C 2.121 178.229 176.300 -0.320 0.000 1.071 257 M CA 1.508 56.752 55.300 -0.093 0.000 1.140 257 M CB -0.597 32.042 32.600 0.066 0.000 1.369 257 M HN 0.370 nan 8.290 nan 0.000 0.423 258 G N -0.555 107.878 108.800 -0.612 0.000 2.572 258 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 258 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 258 G C 1.194 175.803 174.900 -0.484 0.000 1.133 258 G CA 0.736 45.181 45.100 -1.092 0.000 0.791 258 G HN 0.587 nan 8.290 nan 0.000 0.538 259 E N 2.065 122.097 120.200 -0.280 0.000 2.086 259 E HA -0.285 4.065 4.350 -0.000 0.000 0.200 259 E C 1.970 178.488 176.600 -0.136 0.000 1.012 259 E CA 2.071 58.376 56.400 -0.157 0.000 0.812 259 E CB -0.347 29.293 29.700 -0.101 0.000 0.743 259 E HN 0.499 nan 8.360 nan 0.000 0.453 260 D N 1.978 122.294 120.400 -0.140 0.000 2.087 260 D HA -0.251 4.389 4.640 -0.000 0.000 0.192 260 D C 0.774 177.019 176.300 -0.090 0.000 0.993 260 D CA 1.710 55.651 54.000 -0.098 0.000 0.828 260 D CB -0.640 40.110 40.800 -0.083 0.000 0.968 260 D HN 0.240 nan 8.370 nan 0.000 0.448 261 K N 1.237 121.567 120.400 -0.115 0.000 2.121 261 K HA 0.304 4.624 4.320 -0.000 0.000 0.235 261 K C -0.483 176.077 176.600 -0.066 0.000 1.200 261 K CA -0.184 56.057 56.287 -0.077 0.000 1.115 261 K CB -0.239 32.220 32.500 -0.069 0.000 1.474 261 K HN 0.470 nan 8.250 nan 0.000 0.295 262 I N 0.516 121.059 120.570 -0.044 0.000 2.842 262 I HA 0.158 4.328 4.170 -0.000 0.000 0.297 262 I C -0.347 175.768 176.117 -0.003 0.000 1.380 262 I CA -0.825 60.461 61.300 -0.025 0.000 1.018 262 I CB 2.125 40.099 38.000 -0.043 0.000 1.311 262 I HN 0.287 nan 8.210 nan 0.000 0.439 272 E N 2.436 122.606 120.200 -0.050 0.000 2.136 272 E HA 0.146 4.496 4.350 -0.000 0.000 0.246 272 E C -0.557 176.022 176.600 -0.034 0.000 1.017 272 E CA -0.080 56.300 56.400 -0.033 0.000 0.883 272 E CB 0.391 30.079 29.700 -0.020 0.000 1.199 272 E HN 0.360 nan 8.360 nan 0.000 0.447 273 Q N 0.136 119.913 119.800 -0.039 0.000 2.212 273 Q HA 0.064 4.404 4.340 -0.000 0.000 0.213 273 Q C 0.799 176.783 176.000 -0.027 0.000 0.874 273 Q CA -0.053 55.728 55.803 -0.037 0.000 0.965 273 Q CB 0.060 28.770 28.738 -0.045 0.000 1.074 273 Q HN 0.178 nan 8.270 nan 0.000 0.473 274 S N -0.344 115.343 115.700 -0.022 0.000 2.685 274 S HA 0.199 4.669 4.470 -0.000 0.000 0.240 274 S C 0.214 174.806 174.600 -0.013 0.000 0.967 274 S CA -0.546 57.645 58.200 -0.016 0.000 1.009 274 S CB 0.079 63.272 63.200 -0.013 0.000 0.776 274 S HN 0.047 nan 8.310 nan 0.000 0.467 275 K N 2.368 122.758 120.400 -0.017 0.000 2.139 275 K HA 0.358 4.678 4.320 -0.000 0.000 0.243 275 K C 0.667 177.254 176.600 -0.022 0.000 0.983 275 K CA -0.709 55.567 56.287 -0.018 0.000 0.890 275 K CB 0.910 33.396 32.500 -0.024 0.000 1.090 275 K HN 0.651 nan 8.250 nan 0.000 0.445 276 E N -0.516 119.670 120.200 -0.023 0.000 2.569 276 E HA -0.027 4.323 4.350 -0.000 0.000 0.258 276 E C 0.727 177.305 176.600 -0.038 0.000 1.390 276 E CA -0.398 55.991 56.400 -0.020 0.000 1.049 276 E CB 0.277 29.972 29.700 -0.009 0.000 1.009 276 E HN 0.144 nan 8.360 nan 0.000 0.580 277 V N -0.084 119.817 119.914 -0.022 0.000 2.725 277 V HA -0.025 4.095 4.120 -0.000 0.000 0.247 277 V C 2.012 178.074 176.094 -0.053 0.000 1.058 277 V CA 1.854 64.150 62.300 -0.007 0.000 1.080 277 V CB -0.538 31.316 31.823 0.052 0.000 0.713 277 V HN 0.758 nan 8.190 nan 0.000 0.465 278 A N 0.388 123.143 122.820 -0.109 0.000 1.902 278 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 278 A C 2.105 179.378 177.584 -0.518 0.000 1.181 278 A CA 2.069 53.966 52.037 -0.232 0.000 0.623 278 A CB -0.580 18.334 19.000 -0.143 0.000 0.818 278 A HN 0.585 nan 8.150 nan 0.000 0.443 279 I N -0.926 119.336 120.570 -0.513 0.000 2.394 279 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 279 I C 2.670 178.699 176.117 -0.147 0.000 1.136 279 I CA 1.057 62.088 61.300 -0.447 0.000 1.425 279 I CB -0.378 37.474 38.000 -0.247 0.000 1.079 279 I HN 0.320 nan 8.210 nan 0.000 0.425 280 R N 0.659 121.097 120.500 -0.103 0.000 2.093 280 R HA -0.007 4.332 4.340 -0.000 0.000 0.224 280 R C 2.297 178.578 176.300 -0.032 0.000 1.101 280 R CA 1.057 57.129 56.100 -0.048 0.000 0.979 280 R CB -0.234 30.046 30.300 -0.033 0.000 0.877 280 R HN 0.340 nan 8.270 nan 0.000 0.441 281 I N 0.469 121.022 120.570 -0.027 0.000 2.113 281 I HA -0.321 3.849 4.170 -0.000 0.000 0.238 281 I C 2.317 178.432 176.117 -0.002 0.000 1.070 281 I CA 1.523 62.828 61.300 0.008 0.000 1.332 281 I CB -0.442 37.583 38.000 0.042 0.000 1.044 281 I HN 0.029 nan 8.210 nan 0.000 0.402 282 F N 1.710 121.541 119.950 -0.198 0.000 2.085 282 F HA -0.369 4.158 4.527 -0.000 0.000 0.299 282 F C 2.739 178.466 175.800 -0.122 0.000 1.096 282 F CA 1.954 59.829 58.000 -0.208 0.000 1.227 282 F CB -0.216 38.576 39.000 -0.346 0.000 0.983 282 F HN 0.128 nan 8.300 nan 0.000 0.482 283 Q N -0.273 119.437 119.800 -0.149 0.000 2.230 283 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 283 Q C 2.518 178.464 176.000 -0.090 0.000 0.963 283 Q CA 0.997 56.705 55.803 -0.158 0.000 0.866 283 Q CB -0.691 28.040 28.738 -0.011 0.000 0.931 283 Q HN 0.623 nan 8.270 nan 0.000 0.452 284 G N 0.881 109.647 108.800 -0.056 0.000 2.440 284 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 284 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 284 G C 1.645 176.540 174.900 -0.009 0.000 1.154 284 G CA 0.968 46.072 45.100 0.006 0.000 0.767 284 G HN 0.439 nan 8.290 nan 0.000 0.552 285 C N -0.087 119.146 119.300 -0.111 0.000 2.453 285 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 285 C C 2.911 177.792 174.990 -0.181 0.000 1.262 285 C CA 1.439 60.373 59.018 -0.139 0.000 1.718 285 C CB -0.742 26.884 27.740 -0.189 0.000 2.031 285 C HN 0.493 nan 8.230 nan 0.000 0.480 286 Q N -0.879 118.739 119.800 -0.305 0.000 2.167 286 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 286 Q C 1.945 177.883 176.000 -0.103 0.000 0.970 286 Q CA 1.439 57.089 55.803 -0.255 0.000 0.855 286 Q CB -0.532 27.971 28.738 -0.392 0.000 0.911 286 Q HN 0.859 nan 8.270 nan 0.000 0.438 287 F N 1.681 121.534 119.950 -0.161 0.000 2.186 287 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 287 F C 2.317 178.040 175.800 -0.127 0.000 1.090 287 F CA 1.059 58.987 58.000 -0.121 0.000 1.307 287 F CB 0.035 38.993 39.000 -0.070 0.000 1.019 287 F HN -0.101 nan 8.300 nan 0.000 0.489 288 R N 0.762 121.125 120.500 -0.229 0.000 2.120 288 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 288 R C 2.230 178.337 176.300 -0.321 0.000 1.123 288 R CA 1.765 57.681 56.100 -0.307 0.000 0.975 288 R CB -1.132 29.092 30.300 -0.127 0.000 0.866 288 R HN 0.314 nan 8.270 nan 0.000 0.446 289 S N -0.640 114.905 115.700 -0.258 0.000 2.368 289 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 289 S C 1.957 176.384 174.600 -0.289 0.000 1.029 289 S CA 1.254 59.310 58.200 -0.238 0.000 0.988 289 S CB -0.288 62.818 63.200 -0.157 0.000 0.838 289 S HN 0.124 nan 8.310 nan 0.000 0.462 290 V N 2.157 121.855 119.914 -0.361 0.000 2.287 290 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 290 V C 2.351 178.196 176.094 -0.415 0.000 1.053 290 V CA 1.847 63.885 62.300 -0.436 0.000 1.027 290 V CB -0.706 30.743 31.823 -0.624 0.000 0.646 290 V HN 0.522 nan 8.190 nan 0.000 0.447 291 E N 0.190 120.086 120.200 -0.506 0.000 2.058 291 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 291 E C 2.320 178.770 176.600 -0.250 0.000 0.997 291 E CA 1.336 57.504 56.400 -0.386 0.000 0.801 291 E CB -0.394 29.043 29.700 -0.438 0.000 0.746 291 E HN 0.609 nan 8.360 nan 0.000 0.450 292 A N 1.054 123.731 122.820 -0.238 0.000 1.978 292 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 292 A C 2.481 179.979 177.584 -0.144 0.000 1.170 292 A CA 1.150 53.090 52.037 -0.162 0.000 0.636 292 A CB -0.605 18.275 19.000 -0.199 0.000 0.810 292 A HN 0.129 nan 8.150 nan 0.000 0.448 293 V N -0.146 119.655 119.914 -0.189 0.000 2.515 293 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 293 V C 2.602 178.618 176.094 -0.130 0.000 1.058 293 V CA 2.227 64.424 62.300 -0.170 0.000 1.064 293 V CB -0.741 30.966 31.823 -0.193 0.000 0.675 293 V HN 0.681 nan 8.190 nan 0.000 0.461 294 Q N -0.340 119.376 119.800 -0.141 0.000 2.049 294 Q HA -0.190 4.150 4.340 -0.000 0.000 0.198 294 Q C 2.224 178.159 176.000 -0.110 0.000 0.971 294 Q CA 1.554 57.288 55.803 -0.116 0.000 0.833 294 Q CB -0.197 28.465 28.738 -0.126 0.000 0.896 294 Q HN 0.682 nan 8.270 nan 0.000 0.434 295 E N 0.727 120.858 120.200 -0.115 0.000 2.160 295 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 295 E C 1.861 178.366 176.600 -0.158 0.000 0.991 295 E CA 0.987 57.289 56.400 -0.164 0.000 0.810 295 E CB -0.101 29.541 29.700 -0.096 0.000 0.742 295 E HN 0.360 nan 8.360 nan 0.000 0.466 296 I N 0.688 121.259 120.570 0.003 0.000 2.333 296 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 296 I C 2.280 178.393 176.117 -0.007 0.000 1.106 296 I CA 0.949 62.298 61.300 0.082 0.000 1.411 296 I CB -0.233 37.800 38.000 0.056 0.000 1.082 296 I HN 0.058 nan 8.210 nan 0.000 0.420 297 T N 0.250 114.770 114.554 -0.057 0.000 2.685 297 T HA -0.217 4.132 4.350 -0.000 0.000 0.268 297 T C 1.815 176.469 174.700 -0.076 0.000 1.034 297 T CA 1.393 63.454 62.100 -0.065 0.000 1.149 297 T CB -0.223 68.623 68.868 -0.038 0.000 0.860 297 T HN 0.234 nan 8.240 nan 0.000 0.449 298 E N -0.025 120.126 120.200 -0.081 0.000 2.150 298 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 298 E C 1.749 178.295 176.600 -0.090 0.000 0.985 298 E CA 0.721 57.069 56.400 -0.086 0.000 0.814 298 E CB -0.311 29.316 29.700 -0.121 0.000 0.752 298 E HN 0.667 nan 8.360 nan 0.000 0.466 299 Y N 0.790 120.947 120.300 -0.238 0.000 2.243 299 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 299 Y C 2.142 177.929 175.900 -0.189 0.000 1.124 299 Y CA 1.215 59.185 58.100 -0.216 0.000 1.159 299 Y CB -0.476 37.848 38.460 -0.227 0.000 1.008 299 Y HN -0.003 nan 8.280 nan 0.000 0.527 300 A N 0.765 123.382 122.820 -0.339 0.000 1.892 300 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 300 A C 2.176 179.376 177.584 -0.640 0.000 1.188 300 A CA 2.428 54.010 52.037 -0.759 0.000 0.631 300 A CB -0.747 17.644 19.000 -1.016 0.000 0.822 300 A HN 0.524 nan 8.150 nan 0.000 0.447 301 K N 0.429 120.666 120.400 -0.272 0.000 2.218 301 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 301 K C 1.987 178.574 176.600 -0.023 0.000 1.046 301 K CA 1.557 57.849 56.287 0.009 0.000 0.933 301 K CB -0.199 32.326 32.500 0.042 0.000 0.728 301 K HN 0.697 nan 8.250 nan 0.000 0.454 302 S N 0.096 115.703 115.700 -0.155 0.000 2.603 302 S HA 0.087 4.557 4.470 -0.000 0.000 0.220 302 S C 0.630 175.266 174.600 0.061 0.000 0.967 302 S CA -0.195 57.983 58.200 -0.037 0.000 0.920 302 S CB -0.278 62.836 63.200 -0.144 0.000 0.773 302 S HN 0.060 nan 8.310 nan 0.000 0.529 303 I N 3.231 123.741 120.570 -0.100 0.000 2.441 303 I HA 0.303 4.472 4.170 -0.000 0.000 0.287 303 I C -2.474 173.676 176.117 0.054 0.000 1.049 303 I CA -2.531 58.745 61.300 -0.040 0.000 1.381 303 I CB 0.782 38.716 38.000 -0.109 0.000 1.409 303 I HN -0.027 nan 8.210 nan 0.000 0.523 304 P HA 0.127 nan 4.420 nan 0.000 0.267 304 P C 0.774 178.093 177.300 0.033 0.000 1.205 304 P CA 0.506 63.590 63.100 -0.027 0.000 0.765 304 P CB 0.772 32.410 31.700 -0.103 0.000 0.828 305 G N 2.749 111.571 108.800 0.038 0.000 2.345 305 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.218 305 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.218 305 G C 0.931 175.860 174.900 0.048 0.000 1.058 305 G CA 0.198 45.317 45.100 0.032 0.000 0.632 305 G HN 0.478 nan 8.290 nan 0.000 0.508 306 F N 2.471 122.405 119.950 -0.026 0.000 2.091 306 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 306 F C 2.699 178.489 175.800 -0.018 0.000 1.103 306 F CA 3.443 61.429 58.000 -0.022 0.000 1.228 306 F CB -0.202 38.778 39.000 -0.033 0.000 0.984 306 F HN 0.586 nan 8.300 nan 0.000 0.477 307 V N -2.184 117.725 119.914 -0.009 0.000 3.573 307 V HA -0.007 4.113 4.120 -0.000 0.000 0.270 307 V C 1.147 177.174 176.094 -0.111 0.000 1.221 307 V CA 1.662 63.922 62.300 -0.068 0.000 1.163 307 V CB -1.276 30.577 31.823 0.051 0.000 0.847 307 V HN 0.413 nan 8.190 nan 0.000 0.468 308 N N 0.365 119.001 118.700 -0.106 0.000 2.373 308 N HA 0.293 5.033 4.740 -0.000 0.000 0.181 308 N C 0.443 175.878 175.510 -0.125 0.000 1.082 308 N CA -0.156 52.840 53.050 -0.090 0.000 0.885 308 N CB 0.078 38.533 38.487 -0.053 0.000 0.977 308 N HN 0.422 nan 8.380 nan 0.000 0.462 309 L N 1.162 122.260 121.223 -0.210 0.000 2.467 309 L HA 0.001 4.341 4.340 -0.000 0.000 0.270 309 L C 0.858 177.622 176.870 -0.177 0.000 1.205 309 L CA -0.120 54.594 54.840 -0.210 0.000 0.828 309 L CB 0.245 42.100 42.059 -0.340 0.000 1.101 309 L HN 0.263 nan 8.230 nan 0.000 0.479 310 D N 1.537 121.865 120.400 -0.120 0.000 2.586 310 D HA -0.123 4.517 4.640 -0.000 0.000 0.234 310 D C 0.859 177.093 176.300 -0.110 0.000 1.132 310 D CA -0.087 53.860 54.000 -0.089 0.000 0.860 310 D CB 0.970 41.735 40.800 -0.058 0.000 1.159 310 D HN 0.402 nan 8.370 nan 0.000 0.490 311 L N 5.457 126.628 121.223 -0.087 0.000 2.265 311 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 311 L C 1.778 178.621 176.870 -0.046 0.000 1.117 311 L CA 1.426 56.219 54.840 -0.078 0.000 0.782 311 L CB -0.387 41.644 42.059 -0.047 0.000 0.914 311 L HN 0.450 nan 8.230 nan 0.000 0.441 312 N N -0.372 118.310 118.700 -0.030 0.000 2.270 312 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 312 N C 1.098 176.610 175.510 0.003 0.000 1.016 312 N CA 1.312 54.360 53.050 -0.003 0.000 0.870 312 N CB -0.049 38.439 38.487 0.002 0.000 0.979 312 N HN 0.442 nan 8.380 nan 0.000 0.431 313 D N 1.142 121.526 120.400 -0.028 0.000 2.183 313 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 313 D C 1.940 178.219 176.300 -0.036 0.000 0.969 313 D CA 0.763 54.747 54.000 -0.026 0.000 0.842 313 D CB -0.073 40.696 40.800 -0.052 0.000 0.957 313 D HN 0.361 nan 8.370 nan 0.000 0.484 314 Q N 0.241 119.970 119.800 -0.118 0.000 2.046 314 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 314 Q C 2.372 178.435 176.000 0.105 0.000 0.975 314 Q CA 0.814 56.551 55.803 -0.109 0.000 0.836 314 Q CB -0.036 28.529 28.738 -0.289 0.000 0.896 314 Q HN 0.118 nan 8.270 nan 0.000 0.428 315 V N 1.004 120.955 119.914 0.062 0.000 2.231 315 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 315 V C 2.261 178.422 176.094 0.111 0.000 1.054 315 V CA 2.404 64.751 62.300 0.079 0.000 1.015 315 V CB -1.145 30.708 31.823 0.051 0.000 0.638 315 V HN 0.477 nan 8.190 nan 0.000 0.444 316 T N 0.385 115.017 114.554 0.129 0.000 2.665 316 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 316 T C 1.860 176.720 174.700 0.266 0.000 1.035 316 T CA 1.825 64.058 62.100 0.222 0.000 1.151 316 T CB -0.385 68.595 68.868 0.187 0.000 0.862 316 T HN 0.300 nan 8.240 nan 0.000 0.438 317 L N -0.024 121.319 121.223 0.200 0.000 2.141 317 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 317 L C 2.458 179.430 176.870 0.170 0.000 1.094 317 L CA 0.963 55.925 54.840 0.203 0.000 0.763 317 L CB -0.474 41.732 42.059 0.245 0.000 0.908 317 L HN 0.281 nan 8.230 nan 0.000 0.437 318 L N -0.627 120.685 121.223 0.149 0.000 2.023 318 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 318 L C 2.618 179.471 176.870 -0.029 0.000 1.073 318 L CA 1.104 55.970 54.840 0.043 0.000 0.745 318 L CB -0.402 41.687 42.059 0.050 0.000 0.900 318 L HN 0.144 nan 8.230 nan 0.000 0.435 319 K N -0.295 120.109 120.400 0.007 0.000 2.049 319 K HA -0.268 4.052 4.320 -0.000 0.000 0.219 319 K C 1.937 178.480 176.600 -0.096 0.000 1.056 319 K CA 2.238 58.470 56.287 -0.091 0.000 0.946 319 K CB -0.377 32.046 32.500 -0.128 0.000 0.723 319 K HN 0.222 nan 8.250 nan 0.000 0.453 320 Y N -1.101 119.270 120.300 0.119 0.000 2.546 320 Y HA 0.030 4.580 4.550 -0.000 0.000 0.287 320 Y C 2.131 178.088 175.900 0.094 0.000 1.158 320 Y CA 0.648 58.860 58.100 0.187 0.000 1.307 320 Y CB 0.300 38.835 38.460 0.124 0.000 1.036 320 Y HN 0.178 nan 8.280 nan 0.000 0.532 321 G N -0.779 108.036 108.800 0.025 0.000 2.673 321 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.208 321 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.208 321 G C 1.592 176.340 174.900 -0.253 0.000 1.128 321 G CA 0.680 45.746 45.100 -0.056 0.000 0.805 321 G HN 0.267 nan 8.290 nan 0.000 0.526 322 V N -0.582 119.049 119.914 -0.472 0.000 2.568 322 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 322 V C 2.355 178.129 176.094 -0.533 0.000 1.072 322 V CA 2.137 64.142 62.300 -0.492 0.000 1.084 322 V CB -1.219 30.321 31.823 -0.472 0.000 0.676 322 V HN 0.522 nan 8.190 nan 0.000 0.469 323 H N 0.907 119.911 119.070 -0.110 0.000 2.403 323 H HA 0.075 4.631 4.556 -0.000 0.000 0.298 323 H C 2.178 177.437 175.328 -0.116 0.000 1.059 323 H CA 1.484 57.462 56.048 -0.117 0.000 1.363 323 H CB -0.211 29.552 29.762 0.003 0.000 1.410 323 H HN 0.527 nan 8.280 nan 0.000 0.528 324 E N 0.902 121.095 120.200 -0.010 0.000 2.110 324 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 324 E C 2.241 178.730 176.600 -0.185 0.000 0.988 324 E CA 0.768 57.117 56.400 -0.085 0.000 0.804 324 E CB 0.063 29.721 29.700 -0.070 0.000 0.745 324 E HN 0.420 nan 8.360 nan 0.000 0.458 325 I N 0.859 121.297 120.570 -0.220 0.000 2.286 325 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 325 I C 2.323 178.255 176.117 -0.309 0.000 1.104 325 I CA 0.760 61.915 61.300 -0.242 0.000 1.397 325 I CB -0.140 37.737 38.000 -0.204 0.000 1.072 325 I HN 0.085 nan 8.210 nan 0.000 0.417 326 I N 0.007 120.336 120.570 -0.402 0.000 2.127 326 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 326 I C 2.321 178.045 176.117 -0.655 0.000 1.075 326 I CA 1.864 62.811 61.300 -0.588 0.000 1.334 326 I CB -0.549 36.974 38.000 -0.796 0.000 1.040 326 I HN 0.162 nan 8.210 nan 0.000 0.405 327 Y N 0.616 120.788 120.300 -0.214 0.000 2.509 327 Y HA -0.115 4.434 4.550 -0.000 0.000 0.293 327 Y C 2.753 178.539 175.900 -0.189 0.000 1.133 327 Y CA 0.859 58.823 58.100 -0.227 0.000 1.283 327 Y CB -1.229 37.046 38.460 -0.309 0.000 1.001 327 Y HN 0.113 nan 8.280 nan 0.000 0.555 328 T N -0.099 114.365 114.554 -0.149 0.000 2.701 328 T HA -0.167 4.183 4.350 -0.000 0.000 0.263 328 T C 1.878 176.566 174.700 -0.019 0.000 1.040 328 T CA 1.544 63.581 62.100 -0.105 0.000 1.147 328 T CB -0.266 68.558 68.868 -0.073 0.000 0.865 328 T HN 0.297 nan 8.240 nan 0.000 0.426 329 M N 0.356 119.897 119.600 -0.098 0.000 2.476 329 M HA 0.122 4.602 4.480 -0.000 0.000 0.262 329 M C 2.018 178.274 176.300 -0.074 0.000 1.079 329 M CA 0.694 55.931 55.300 -0.104 0.000 1.104 329 M CB -0.218 32.199 32.600 -0.304 0.000 1.409 329 M HN 0.140 nan 8.290 nan 0.000 0.467 330 L N 0.533 121.713 121.223 -0.072 0.000 2.270 330 L HA 0.168 4.507 4.340 -0.000 0.000 0.210 330 L C 2.460 179.354 176.870 0.040 0.000 1.104 330 L CA 1.153 55.971 54.840 -0.037 0.000 0.804 330 L CB -0.640 41.394 42.059 -0.042 0.000 0.937 330 L HN 0.152 nan 8.230 nan 0.000 0.450 331 A N -0.618 122.268 122.820 0.111 0.000 1.927 331 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 331 A C 2.279 179.949 177.584 0.143 0.000 1.185 331 A CA 2.223 54.360 52.037 0.166 0.000 0.639 331 A CB -1.110 18.047 19.000 0.261 0.000 0.820 331 A HN 0.569 nan 8.150 nan 0.000 0.451 332 S N -0.612 115.166 115.700 0.129 0.000 2.500 332 S HA -0.006 4.464 4.470 -0.000 0.000 0.239 332 S C 1.236 175.893 174.600 0.095 0.000 0.989 332 S CA 1.225 59.492 58.200 0.112 0.000 0.951 332 S CB -0.254 63.002 63.200 0.094 0.000 0.759 332 S HN 0.475 nan 8.310 nan 0.000 0.523 333 L N -0.306 120.966 121.223 0.082 0.000 2.693 333 L HA 0.379 4.719 4.340 -0.000 0.000 0.235 333 L C 0.259 177.213 176.870 0.141 0.000 1.127 333 L CA 0.083 54.981 54.840 0.097 0.000 0.914 333 L CB 0.082 42.175 42.059 0.057 0.000 1.193 333 L HN 0.232 nan 8.230 nan 0.000 0.502 334 M N 0.155 119.837 119.600 0.138 0.000 2.472 334 M HA 0.310 4.790 4.480 -0.000 0.000 0.331 334 M C -0.410 176.042 176.300 0.254 0.000 1.170 334 M CA -0.515 54.906 55.300 0.200 0.000 1.009 334 M CB 1.705 34.375 32.600 0.116 0.000 1.672 334 M HN 0.047 nan 8.290 nan 0.000 0.453 335 N N 0.804 119.712 118.700 0.347 0.000 2.906 335 N HA 0.384 5.124 4.740 -0.000 0.000 0.327 335 N C -0.169 175.538 175.510 0.327 0.000 1.344 335 N CA -1.008 52.215 53.050 0.289 0.000 0.823 335 N CB 0.451 39.088 38.487 0.249 0.000 1.351 335 N HN 0.596 nan 8.380 nan 0.000 0.604 336 K N -1.819 118.710 120.400 0.216 0.000 2.432 336 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 336 K C -0.332 176.295 176.600 0.045 0.000 1.038 336 K CA 0.937 57.316 56.287 0.153 0.000 0.986 336 K CB -0.002 32.552 32.500 0.089 0.000 0.782 336 K HN 0.372 nan 8.250 nan 0.000 0.485 337 D N 0.717 121.191 120.400 0.123 0.000 2.355 337 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 337 D C 0.645 176.986 176.300 0.068 0.000 1.010 337 D CA 0.752 54.809 54.000 0.096 0.000 0.875 337 D CB 1.067 41.991 40.800 0.208 0.000 0.966 337 D HN 0.407 nan 8.370 nan 0.000 0.512 338 G N -0.296 108.602 108.800 0.164 0.000 2.506 338 G HA2 0.402 4.362 3.960 -0.000 0.000 0.292 338 G HA3 0.402 4.362 3.960 -0.000 0.000 0.292 338 G C -1.923 173.056 174.900 0.132 0.000 1.425 338 G CA -0.438 44.559 45.100 -0.171 0.000 0.788 338 G HN 0.005 nan 8.290 nan 0.000 0.490 339 V N 0.091 119.952 119.914 -0.087 0.000 2.769 339 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 339 V C -0.393 175.626 176.094 -0.124 0.000 1.058 339 V CA -1.012 61.255 62.300 -0.055 0.000 0.952 339 V CB 1.572 33.342 31.823 -0.087 0.000 1.019 339 V HN 0.694 nan 8.190 nan 0.000 0.445 340 L N 6.469 127.760 121.223 0.113 0.000 2.312 340 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 340 L C -0.147 176.788 176.870 0.107 0.000 1.070 340 L CA -0.378 54.586 54.840 0.206 0.000 0.805 340 L CB 1.411 43.608 42.059 0.230 0.000 1.174 340 L HN 0.711 nan 8.230 nan 0.000 0.434 341 I N -0.219 120.418 120.570 0.113 0.000 3.042 341 I HA 0.527 4.697 4.170 -0.000 0.000 0.310 341 I C 0.272 176.435 176.117 0.076 0.000 1.117 341 I CA -0.873 60.471 61.300 0.074 0.000 1.003 341 I CB 2.047 40.088 38.000 0.068 0.000 1.228 341 I HN 0.611 nan 8.210 nan 0.000 0.443 342 S N 2.572 118.304 115.700 0.054 0.000 3.527 342 S HA -0.233 4.237 4.470 -0.000 0.000 0.409 342 S C 0.480 175.112 174.600 0.052 0.000 0.900 342 S CA 1.357 59.587 58.200 0.051 0.000 1.320 342 S CB -1.506 61.725 63.200 0.052 0.000 0.915 342 S HN 1.153 nan 8.310 nan 0.000 0.575 343 E N -0.119 120.105 120.200 0.041 0.000 2.199 343 E HA -0.234 4.116 4.350 -0.000 0.000 0.208 343 E C 1.170 177.804 176.600 0.057 0.000 1.310 343 E CA 1.278 57.701 56.400 0.039 0.000 0.709 343 E CB -1.567 28.151 29.700 0.030 0.000 1.127 343 E HN 2.113 nan 8.360 nan 0.000 0.354 344 G N -0.317 108.529 108.800 0.077 0.000 2.205 344 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.261 344 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.261 344 G C 0.622 175.592 174.900 0.116 0.000 0.980 344 G CA 0.539 45.699 45.100 0.100 0.000 0.632 344 G HN 0.493 nan 8.290 nan 0.000 0.533 345 Q N 0.021 119.885 119.800 0.107 0.000 2.435 345 Q HA 0.341 4.681 4.340 -0.000 0.000 0.207 345 Q C 1.402 177.502 176.000 0.167 0.000 0.956 345 Q CA 0.836 56.709 55.803 0.117 0.000 0.917 345 Q CB 0.326 29.115 28.738 0.086 0.000 0.997 345 Q HN 0.746 nan 8.270 nan 0.000 0.497 346 G N -0.146 108.768 108.800 0.190 0.000 2.708 346 G HA2 0.529 4.489 3.960 -0.000 0.000 0.289 346 G HA3 0.529 4.489 3.960 -0.000 0.000 0.289 346 G C -2.116 172.977 174.900 0.323 0.000 1.416 346 G CA -0.595 44.657 45.100 0.254 0.000 0.829 346 G HN 0.091 nan 8.290 nan 0.000 0.480 347 F N 0.872 120.924 119.950 0.171 0.000 2.787 347 F HA 0.571 5.098 4.527 -0.000 0.000 0.340 347 F C -0.698 175.220 175.800 0.196 0.000 1.232 347 F CA -0.943 57.157 58.000 0.167 0.000 1.051 347 F CB 1.697 40.783 39.000 0.144 0.000 1.330 347 F HN 0.306 nan 8.300 nan 0.000 0.522 348 M N 5.923 125.394 119.600 -0.214 0.000 2.063 348 M HA 0.199 4.679 4.480 -0.000 0.000 0.348 348 M C 0.306 176.493 176.300 -0.188 0.000 1.180 348 M CA -0.490 54.786 55.300 -0.041 0.000 1.059 348 M CB 1.330 33.986 32.600 0.093 0.000 1.544 348 M HN 0.762 nan 8.290 nan 0.000 0.447 349 T N 0.109 114.673 114.554 0.015 0.000 2.932 349 T HA 0.093 4.443 4.350 -0.000 0.000 0.312 349 T C 1.141 175.856 174.700 0.025 0.000 1.071 349 T CA -0.172 61.949 62.100 0.035 0.000 1.128 349 T CB 1.246 70.250 68.868 0.227 0.000 0.984 349 T HN 0.835 nan 8.240 nan 0.000 0.549 350 R N 1.354 121.738 120.500 -0.193 0.000 2.081 350 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 350 R C 2.320 178.528 176.300 -0.155 0.000 1.131 350 R CA 1.730 57.546 56.100 -0.473 0.000 0.960 350 R CB -0.313 29.391 30.300 -0.993 0.000 0.856 350 R HN 0.910 nan 8.270 nan 0.000 0.436 351 E N -0.257 119.910 120.200 -0.055 0.000 2.048 351 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 351 E C 1.715 178.387 176.600 0.119 0.000 1.021 351 E CA 1.848 58.274 56.400 0.043 0.000 0.825 351 E CB -0.319 29.441 29.700 0.099 0.000 0.756 351 E HN 0.328 nan 8.360 nan 0.000 0.454 352 F N 1.228 121.209 119.950 0.051 0.000 2.250 352 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 352 F C 1.948 177.790 175.800 0.069 0.000 1.077 352 F CA 1.064 59.102 58.000 0.064 0.000 1.348 352 F CB -0.111 38.934 39.000 0.074 0.000 1.040 352 F HN -0.044 nan 8.300 nan 0.000 0.509 353 L N -0.330 120.892 121.223 -0.001 0.000 2.072 353 L HA -0.160 4.179 4.340 -0.000 0.000 0.205 353 L C 2.404 179.252 176.870 -0.037 0.000 1.079 353 L CA 1.192 56.013 54.840 -0.033 0.000 0.752 353 L CB -0.614 41.547 42.059 0.171 0.000 0.906 353 L HN -0.030 nan 8.230 nan 0.000 0.436 354 K N 0.077 120.469 120.400 -0.013 0.000 2.103 354 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 354 K C 2.192 178.771 176.600 -0.036 0.000 1.048 354 K CA 1.675 57.956 56.287 -0.010 0.000 0.930 354 K CB -0.197 32.297 32.500 -0.010 0.000 0.716 354 K HN 0.304 nan 8.250 nan 0.000 0.444 355 S N 0.613 116.269 115.700 -0.073 0.000 2.555 355 S HA -0.011 4.459 4.470 -0.000 0.000 0.230 355 S C 0.672 175.197 174.600 -0.125 0.000 0.978 355 S CA 0.015 58.166 58.200 -0.082 0.000 0.934 355 S CB -0.433 62.731 63.200 -0.060 0.000 0.766 355 S HN 0.092 nan 8.310 nan 0.000 0.533 356 L N 2.467 123.596 121.223 -0.157 0.000 2.439 356 L HA 0.337 4.677 4.340 -0.000 0.000 0.269 356 L C 0.691 177.565 176.870 0.007 0.000 1.179 356 L CA -0.810 53.971 54.840 -0.099 0.000 0.828 356 L CB 0.366 42.393 42.059 -0.053 0.000 1.106 356 L HN 0.344 nan 8.230 nan 0.000 0.467 357 R N 1.491 122.022 120.500 0.051 0.000 2.537 357 R HA 0.160 4.500 4.340 -0.000 0.000 0.280 357 R C -0.475 175.847 176.300 0.037 0.000 1.058 357 R CA -0.653 55.475 56.100 0.047 0.000 1.057 357 R CB 0.103 30.439 30.300 0.058 0.000 0.973 357 R HN 0.212 nan 8.270 nan 0.000 0.438 358 K N 3.463 123.833 120.400 -0.050 0.000 2.586 358 K HA -0.049 4.271 4.320 -0.000 0.000 0.280 358 K C -1.624 174.803 176.600 -0.288 0.000 0.972 358 K CA -0.739 55.456 56.287 -0.154 0.000 1.040 358 K CB 0.384 32.803 32.500 -0.135 0.000 0.870 358 K HN 0.624 nan 8.250 nan 0.000 0.497 359 P HA 0.011 nan 4.420 nan 0.000 0.255 359 P C 0.365 177.393 177.300 -0.453 0.000 1.248 359 P CA 0.491 63.277 63.100 -0.524 0.000 0.807 359 P CB 0.231 31.566 31.700 -0.608 0.000 1.150 360 F N 1.265 121.220 119.950 0.008 0.000 2.186 360 F HA 0.059 4.586 4.527 -0.000 0.000 0.299 360 F C 2.623 178.496 175.800 0.121 0.000 1.090 360 F CA 1.505 59.590 58.000 0.142 0.000 1.307 360 F CB -1.969 37.074 39.000 0.071 0.000 1.019 360 F HN -0.013 nan 8.300 nan 0.000 0.489 361 G N -0.630 108.256 108.800 0.145 0.000 2.564 361 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 361 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 361 G C 1.070 175.997 174.900 0.044 0.000 1.124 361 G CA 0.978 46.120 45.100 0.069 0.000 0.764 361 G HN 0.274 nan 8.290 nan 0.000 0.550 362 D N -0.802 119.592 120.400 -0.011 0.000 2.389 362 D HA 0.092 4.732 4.640 -0.000 0.000 0.206 362 D C 1.595 177.849 176.300 -0.076 0.000 1.055 362 D CA -0.304 53.642 54.000 -0.090 0.000 0.856 362 D CB 0.043 40.707 40.800 -0.227 0.000 0.957 362 D HN 0.259 nan 8.370 nan 0.000 0.509 363 F N 0.666 120.635 119.950 0.031 0.000 2.102 363 F HA -0.093 4.433 4.527 -0.000 0.000 0.298 363 F C 2.310 178.146 175.800 0.059 0.000 1.105 363 F CA 1.087 59.114 58.000 0.046 0.000 1.239 363 F CB 0.052 39.142 39.000 0.150 0.000 0.991 363 F HN -0.088 nan 8.300 nan 0.000 0.474 364 M N -1.127 118.655 119.600 0.303 0.000 2.545 364 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 364 M C 1.997 178.474 176.300 0.295 0.000 1.155 364 M CA 0.763 56.205 55.300 0.237 0.000 1.162 364 M CB -0.693 32.077 32.600 0.283 0.000 1.330 364 M HN 0.038 nan 8.290 nan 0.000 0.479 365 E N 1.079 121.460 120.200 0.303 0.000 2.171 365 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 365 E C -1.142 175.590 176.600 0.220 0.000 0.997 365 E CA 1.626 58.206 56.400 0.299 0.000 0.810 365 E CB -0.889 28.898 29.700 0.144 0.000 0.738 365 E HN 0.236 nan 8.360 nan 0.000 0.467 366 P HA -0.059 nan 4.420 nan 0.000 0.229 366 P C 0.630 177.993 177.300 0.106 0.000 1.160 366 P CA 0.996 64.149 63.100 0.088 0.000 0.777 366 P CB 0.222 31.930 31.700 0.014 0.000 0.814 367 K N -0.809 119.637 120.400 0.076 0.000 2.021 367 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 367 K C 1.724 178.416 176.600 0.152 0.000 1.047 367 K CA 1.278 57.576 56.287 0.018 0.000 0.943 367 K CB -1.450 30.964 32.500 -0.143 0.000 0.725 367 K HN 0.104 nan 8.250 nan 0.000 0.439 368 F N 1.943 121.975 119.950 0.137 0.000 2.202 368 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 368 F C 2.053 177.929 175.800 0.127 0.000 1.082 368 F CA 1.311 59.389 58.000 0.130 0.000 1.313 368 F CB -0.151 38.906 39.000 0.095 0.000 1.024 368 F HN 0.188 nan 8.300 nan 0.000 0.495 369 E N -0.600 119.790 120.200 0.317 0.000 2.046 369 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 369 E C 2.080 178.807 176.600 0.210 0.000 0.982 369 E CA 1.221 57.749 56.400 0.213 0.000 0.800 369 E CB -0.456 29.345 29.700 0.168 0.000 0.756 369 E HN 0.433 nan 8.360 nan 0.000 0.449 370 F N 1.791 121.799 119.950 0.097 0.000 2.095 370 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 370 F C 2.190 178.073 175.800 0.137 0.000 1.104 370 F CA 1.626 59.681 58.000 0.092 0.000 1.232 370 F CB -0.224 38.802 39.000 0.043 0.000 0.987 370 F HN -0.063 nan 8.300 nan 0.000 0.475 371 A N -0.444 122.474 122.820 0.163 0.000 2.070 371 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 371 A C 2.241 179.838 177.584 0.021 0.000 1.159 371 A CA 1.609 53.680 52.037 0.055 0.000 0.656 371 A CB -1.207 17.909 19.000 0.193 0.000 0.800 371 A HN 0.349 nan 8.150 nan 0.000 0.453 372 V N -0.981 118.963 119.914 0.050 0.000 2.788 372 V HA -0.104 4.015 4.120 -0.000 0.000 0.251 372 V C 2.380 178.463 176.094 -0.018 0.000 1.068 372 V CA 2.100 64.433 62.300 0.056 0.000 1.090 372 V CB -0.216 31.662 31.823 0.092 0.000 0.710 372 V HN 0.521 nan 8.190 nan 0.000 0.467 373 K N -0.839 119.520 120.400 -0.069 0.000 2.021 373 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 373 K C 1.897 178.389 176.600 -0.179 0.000 1.047 373 K CA 1.244 57.467 56.287 -0.106 0.000 0.943 373 K CB -0.414 32.033 32.500 -0.088 0.000 0.725 373 K HN 0.272 nan 8.250 nan 0.000 0.439 374 F N 2.257 121.899 119.950 -0.513 0.000 2.115 374 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 374 F C 1.394 177.030 175.800 -0.273 0.000 1.092 374 F CA 1.802 59.497 58.000 -0.508 0.000 1.245 374 F CB -0.275 38.236 39.000 -0.815 0.000 0.995 374 F HN 0.145 nan 8.300 nan 0.000 0.481 375 N N -0.840 117.789 118.700 -0.118 0.000 2.494 375 N HA 0.023 4.763 4.740 -0.000 0.000 0.182 375 N C 1.685 177.102 175.510 -0.154 0.000 1.076 375 N CA 0.450 53.443 53.050 -0.095 0.000 0.908 375 N CB -0.139 38.353 38.487 0.009 0.000 0.967 375 N HN 0.295 nan 8.380 nan 0.000 0.449 376 A N 0.507 123.223 122.820 -0.174 0.000 2.119 376 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 376 A C 1.830 179.280 177.584 -0.224 0.000 1.153 376 A CA 0.562 52.504 52.037 -0.158 0.000 0.692 376 A CB -0.290 18.636 19.000 -0.124 0.000 0.799 376 A HN 0.216 nan 8.150 nan 0.000 0.458 377 L N -1.330 119.686 121.223 -0.346 0.000 2.395 377 L HA 0.005 4.345 4.340 -0.000 0.000 0.218 377 L C 0.443 177.074 176.870 -0.398 0.000 1.130 377 L CA 0.607 55.203 54.840 -0.407 0.000 0.826 377 L CB -0.574 41.133 42.059 -0.587 0.000 0.941 377 L HN 0.450 nan 8.230 nan 0.000 0.451 378 E N 0.645 120.655 120.200 -0.316 0.000 2.416 378 E HA -0.190 4.160 4.350 -0.000 0.000 0.249 378 E C -0.290 176.156 176.600 -0.257 0.000 1.124 378 E CA -0.017 56.246 56.400 -0.228 0.000 0.732 378 E CB -1.350 28.238 29.700 -0.186 0.000 1.286 378 E HN 0.416 nan 8.360 nan 0.000 0.394 379 L N 1.128 122.183 121.223 -0.280 0.000 2.417 379 L HA 0.197 4.537 4.340 -0.000 0.000 0.268 379 L C 1.052 177.902 176.870 -0.033 0.000 1.158 379 L CA -0.220 54.517 54.840 -0.172 0.000 0.819 379 L CB 0.318 42.244 42.059 -0.222 0.000 1.112 379 L HN 0.148 nan 8.230 nan 0.000 0.458 380 D N -0.298 120.115 120.400 0.021 0.000 2.564 380 D HA 0.105 4.744 4.640 -0.000 0.000 0.273 380 D C 0.254 176.487 176.300 -0.112 0.000 1.192 380 D CA -0.625 53.360 54.000 -0.025 0.000 1.080 380 D CB 0.559 41.338 40.800 -0.036 0.000 1.160 380 D HN 0.344 nan 8.370 nan 0.000 0.607 381 D N -0.671 119.638 120.400 -0.152 0.000 2.264 381 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 381 D C 1.679 177.548 176.300 -0.717 0.000 0.966 381 D CA 0.780 54.601 54.000 -0.298 0.000 0.864 381 D CB 0.095 40.917 40.800 0.037 0.000 0.933 381 D HN 0.236 nan 8.370 nan 0.000 0.499 382 S N 0.900 116.133 115.700 -0.778 0.000 2.355 382 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 382 S C 1.455 175.812 174.600 -0.405 0.000 1.031 382 S CA 0.893 58.569 58.200 -0.873 0.000 0.993 382 S CB -0.001 62.831 63.200 -0.612 0.000 0.859 382 S HN 0.220 nan 8.310 nan 0.000 0.453 383 D N 1.717 121.973 120.400 -0.240 0.000 2.097 383 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 383 D C 1.922 178.193 176.300 -0.049 0.000 0.984 383 D CA 0.749 54.705 54.000 -0.074 0.000 0.826 383 D CB -0.514 40.290 40.800 0.007 0.000 0.973 383 D HN 0.291 nan 8.370 nan 0.000 0.460 384 L N 0.705 121.855 121.223 -0.122 0.000 2.127 384 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 384 L C 2.438 179.245 176.870 -0.104 0.000 1.089 384 L CA 1.042 55.865 54.840 -0.027 0.000 0.757 384 L CB -0.380 41.624 42.059 -0.092 0.000 0.899 384 L HN -0.005 nan 8.230 nan 0.000 0.434 385 A N 0.253 122.844 122.820 -0.383 0.000 1.929 385 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 385 A C 2.152 179.829 177.584 0.155 0.000 1.176 385 A CA 1.036 52.940 52.037 -0.222 0.000 0.628 385 A CB -0.381 18.431 19.000 -0.313 0.000 0.816 385 A HN 0.382 nan 8.150 nan 0.000 0.444 386 I N -1.941 118.701 120.570 0.120 0.000 2.286 386 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 386 I C 2.382 178.648 176.117 0.248 0.000 1.104 386 I CA 1.222 62.636 61.300 0.190 0.000 1.397 386 I CB -0.668 37.429 38.000 0.161 0.000 1.072 386 I HN 0.343 nan 8.210 nan 0.000 0.417 387 F N 2.545 122.555 119.950 0.099 0.000 2.126 387 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 387 F C 2.333 178.207 175.800 0.123 0.000 1.096 387 F CA 1.421 59.492 58.000 0.118 0.000 1.255 387 F CB -0.327 38.751 39.000 0.130 0.000 0.997 387 F HN -0.107 nan 8.300 nan 0.000 0.479 388 I N 0.221 120.801 120.570 0.016 0.000 2.179 388 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 388 I C 2.685 178.817 176.117 0.025 0.000 1.088 388 I CA 1.341 62.602 61.300 -0.066 0.000 1.357 388 I CB -1.200 36.878 38.000 0.129 0.000 1.051 388 I HN 0.252 nan 8.210 nan 0.000 0.409 389 A N 0.422 123.348 122.820 0.177 0.000 1.940 389 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 389 A C 2.449 180.061 177.584 0.047 0.000 1.176 389 A CA 1.649 53.763 52.037 0.129 0.000 0.631 389 A CB -0.955 18.137 19.000 0.153 0.000 0.814 389 A HN 0.263 nan 8.150 nan 0.000 0.446 390 V N 0.095 120.036 119.914 0.044 0.000 2.343 390 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 390 V C 2.421 178.494 176.094 -0.035 0.000 1.051 390 V CA 2.082 64.407 62.300 0.041 0.000 1.036 390 V CB -0.595 31.294 31.823 0.111 0.000 0.654 390 V HN 0.596 nan 8.190 nan 0.000 0.451 391 I N -0.300 120.171 120.570 -0.165 0.000 2.163 391 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 391 I C 2.233 178.309 176.117 -0.069 0.000 1.085 391 I CA 1.894 63.088 61.300 -0.176 0.000 1.347 391 I CB -0.373 37.435 38.000 -0.321 0.000 1.044 391 I HN 0.239 nan 8.210 nan 0.000 0.408 392 I N 0.278 120.818 120.570 -0.049 0.000 2.264 392 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 392 I C 1.071 177.233 176.117 0.075 0.000 1.111 392 I CA 0.910 62.208 61.300 -0.003 0.000 1.382 392 I CB -0.247 37.714 38.000 -0.066 0.000 1.060 392 I HN 0.181 nan 8.210 nan 0.000 0.418 393 L N 1.656 122.924 121.223 0.075 0.000 2.934 393 L HA 0.211 4.551 4.340 -0.000 0.000 0.233 393 L C 0.198 177.110 176.870 0.070 0.000 1.358 393 L CA 0.479 55.385 54.840 0.110 0.000 1.233 393 L CB -0.826 41.298 42.059 0.109 0.000 1.594 393 L HN 0.026 nan 8.230 nan 0.000 0.439 394 S N 0.018 115.753 115.700 0.058 0.000 2.452 394 S HA 0.368 4.837 4.470 -0.000 0.000 0.284 394 S C 1.347 175.965 174.600 0.030 0.000 1.171 394 S CA -0.352 57.869 58.200 0.036 0.000 1.064 394 S CB 1.648 64.864 63.200 0.026 0.000 0.967 394 S HN 0.616 nan 8.310 nan 0.000 0.484 395 G N 1.603 110.417 108.800 0.022 0.000 2.848 395 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.208 395 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.208 395 G C 0.541 175.437 174.900 -0.008 0.000 1.152 395 G CA 0.089 45.196 45.100 0.012 0.000 0.789 395 G HN 0.762 nan 8.290 nan 0.000 0.531 396 D N -0.523 119.868 120.400 -0.015 0.000 2.501 396 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 396 D C 0.567 176.818 176.300 -0.082 0.000 1.198 396 D CA -0.611 53.366 54.000 -0.038 0.000 0.830 396 D CB 0.141 40.927 40.800 -0.023 0.000 1.014 396 D HN -0.134 nan 8.370 nan 0.000 0.496 397 R N 1.318 121.758 120.500 -0.100 0.000 2.539 397 R HA 0.381 4.721 4.340 -0.000 0.000 0.275 397 R C -2.371 173.748 176.300 -0.302 0.000 1.077 397 R CA -2.041 53.917 56.100 -0.236 0.000 1.097 397 R CB -0.414 29.796 30.300 -0.151 0.000 1.018 397 R HN 0.121 nan 8.270 nan 0.000 0.483 398 P HA 0.138 nan 4.420 nan 0.000 0.271 398 P C 0.414 177.599 177.300 -0.192 0.000 1.220 398 P CA 0.307 63.220 63.100 -0.312 0.000 0.768 398 P CB 0.669 32.177 31.700 -0.319 0.000 0.848 399 G N 2.176 110.927 108.800 -0.081 0.000 2.132 399 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.234 399 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.234 399 G C -0.099 174.798 174.900 -0.005 0.000 0.989 399 G CA -0.587 44.502 45.100 -0.017 0.000 0.676 399 G HN 0.443 nan 8.290 nan 0.000 0.522 400 L N 0.312 121.520 121.223 -0.025 0.000 2.453 400 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 400 L C 2.015 178.880 176.870 -0.009 0.000 1.182 400 L CA -0.333 54.501 54.840 -0.011 0.000 0.858 400 L CB 0.745 42.793 42.059 -0.018 0.000 1.120 400 L HN 0.120 nan 8.230 nan 0.000 0.474 401 L N 2.214 123.434 121.223 -0.006 0.000 2.202 401 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 401 L C 0.218 177.082 176.870 -0.011 0.000 1.083 401 L CA 0.629 55.465 54.840 -0.007 0.000 0.790 401 L CB -0.072 41.982 42.059 -0.007 0.000 0.942 401 L HN 0.646 nan 8.230 nan 0.000 0.452 402 N N -0.289 118.403 118.700 -0.015 0.000 2.682 402 N HA 0.175 4.915 4.740 -0.000 0.000 0.252 402 N C 0.579 176.082 175.510 -0.012 0.000 1.081 402 N CA -0.102 52.939 53.050 -0.015 0.000 0.844 402 N CB 1.992 40.466 38.487 -0.022 0.000 1.167 402 N HN -0.218 nan 8.380 nan 0.000 0.523 403 V N 1.229 121.138 119.914 -0.007 0.000 2.667 403 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 403 V C 2.350 178.445 176.094 0.002 0.000 1.065 403 V CA 1.368 63.667 62.300 -0.003 0.000 1.083 403 V CB -0.108 31.713 31.823 -0.003 0.000 0.692 403 V HN 0.542 nan 8.190 nan 0.000 0.468 404 K N 0.548 120.948 120.400 0.001 0.000 2.031 404 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 404 K C -0.227 176.376 176.600 0.005 0.000 1.049 404 K CA 1.309 57.599 56.287 0.004 0.000 0.939 404 K CB -0.929 31.572 32.500 0.002 0.000 0.717 404 K HN 0.411 nan 8.250 nan 0.000 0.438 405 P HA -0.126 nan 4.420 nan 0.000 0.220 405 P C 1.454 178.758 177.300 0.006 0.000 1.148 405 P CA 1.193 64.291 63.100 -0.003 0.000 0.803 405 P CB -0.033 31.656 31.700 -0.017 0.000 0.782 406 I N 0.448 121.023 120.570 0.009 0.000 2.286 406 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 406 I C 2.489 178.631 176.117 0.041 0.000 1.104 406 I CA 1.380 62.697 61.300 0.029 0.000 1.397 406 I CB -0.686 37.331 38.000 0.028 0.000 1.072 406 I HN -0.063 nan 8.210 nan 0.000 0.417 407 E N 0.694 120.913 120.200 0.032 0.000 2.150 407 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 407 E C 1.504 178.127 176.600 0.039 0.000 0.985 407 E CA 1.120 57.542 56.400 0.037 0.000 0.814 407 E CB -0.161 29.556 29.700 0.029 0.000 0.752 407 E HN 0.475 nan 8.360 nan 0.000 0.466 408 D N 1.018 121.436 120.400 0.030 0.000 2.117 408 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 408 D C 1.985 178.307 176.300 0.037 0.000 0.982 408 D CA 0.791 54.808 54.000 0.029 0.000 0.828 408 D CB -0.125 40.686 40.800 0.018 0.000 0.967 408 D HN 0.188 nan 8.370 nan 0.000 0.464 409 I N 0.456 121.051 120.570 0.041 0.000 2.315 409 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 409 I C 2.482 178.639 176.117 0.066 0.000 1.117 409 I CA 0.861 62.193 61.300 0.053 0.000 1.404 409 I CB -0.204 37.836 38.000 0.066 0.000 1.071 409 I HN 0.028 nan 8.210 nan 0.000 0.419 410 Q N 0.699 120.541 119.800 0.070 0.000 2.123 410 Q HA -0.203 4.137 4.340 -0.000 0.000 0.199 410 Q C 1.656 177.710 176.000 0.090 0.000 0.966 410 Q CA 1.318 57.170 55.803 0.081 0.000 0.845 410 Q CB 0.143 28.926 28.738 0.075 0.000 0.907 410 Q HN 0.437 nan 8.270 nan 0.000 0.439 411 D N 0.331 120.777 120.400 0.076 0.000 2.123 411 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 411 D C 1.568 177.914 176.300 0.075 0.000 0.992 411 D CA 1.108 55.156 54.000 0.080 0.000 0.833 411 D CB -0.288 40.548 40.800 0.060 0.000 0.954 411 D HN 0.229 nan 8.370 nan 0.000 0.455 412 N N 0.322 119.059 118.700 0.061 0.000 2.142 412 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 412 N C 1.991 177.542 175.510 0.068 0.000 1.023 412 N CA 0.553 53.634 53.050 0.052 0.000 0.852 412 N CB -0.264 38.247 38.487 0.040 0.000 0.998 412 N HN 0.107 nan 8.380 nan 0.000 0.424 413 L N 0.088 121.362 121.223 0.085 0.000 2.013 413 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 413 L C 2.244 179.202 176.870 0.146 0.000 1.073 413 L CA 1.112 56.019 54.840 0.111 0.000 0.753 413 L CB -0.626 41.502 42.059 0.115 0.000 0.890 413 L HN 0.254 nan 8.230 nan 0.000 0.432 414 L N -0.940 120.384 121.223 0.169 0.000 2.046 414 L HA -0.249 4.090 4.340 -0.000 0.000 0.208 414 L C 2.821 179.789 176.870 0.163 0.000 1.077 414 L CA 1.311 56.313 54.840 0.269 0.000 0.747 414 L CB -0.493 41.744 42.059 0.295 0.000 0.896 414 L HN 0.333 nan 8.230 nan 0.000 0.432 415 Q N -0.573 119.269 119.800 0.070 0.000 2.084 415 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 415 Q C 2.401 178.383 176.000 -0.029 0.000 0.978 415 Q CA 1.715 57.506 55.803 -0.020 0.000 0.844 415 Q CB -0.225 28.512 28.738 -0.002 0.000 0.898 415 Q HN 0.593 nan 8.270 nan 0.000 0.426 416 A N 0.686 123.522 122.820 0.027 0.000 2.015 416 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 416 A C 1.971 179.583 177.584 0.046 0.000 1.163 416 A CA 0.979 53.037 52.037 0.036 0.000 0.646 416 A CB -0.378 18.660 19.000 0.064 0.000 0.806 416 A HN 0.347 nan 8.150 nan 0.000 0.448 417 L N -0.228 121.052 121.223 0.094 0.000 2.131 417 L HA 0.022 4.362 4.340 -0.000 0.000 0.206 417 L C 2.082 178.995 176.870 0.072 0.000 1.087 417 L CA 2.496 57.433 54.840 0.162 0.000 0.767 417 L CB -0.483 41.773 42.059 0.329 0.000 0.917 417 L HN 0.551 nan 8.230 nan 0.000 0.441 418 E N -0.663 119.442 120.200 -0.157 0.000 2.046 418 E HA -0.225 4.125 4.350 -0.000 0.000 0.190 418 E C 2.154 178.627 176.600 -0.212 0.000 0.982 418 E CA 1.196 57.317 56.400 -0.465 0.000 0.800 418 E CB -0.248 28.827 29.700 -1.042 0.000 0.756 418 E HN 0.415 nan 8.360 nan 0.000 0.449 419 L N 1.363 122.499 121.223 -0.145 0.000 2.131 419 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 419 L C 2.375 179.218 176.870 -0.046 0.000 1.092 419 L CA 2.017 56.808 54.840 -0.081 0.000 0.759 419 L CB -0.638 41.387 42.059 -0.057 0.000 0.903 419 L HN 0.207 nan 8.230 nan 0.000 0.435 420 Q N -0.427 119.359 119.800 -0.022 0.000 2.084 420 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 420 Q C 2.055 178.046 176.000 -0.014 0.000 0.978 420 Q CA 2.150 57.944 55.803 -0.014 0.000 0.844 420 Q CB -0.438 28.307 28.738 0.011 0.000 0.898 420 Q HN 0.627 nan 8.270 nan 0.000 0.426 421 L N -0.125 121.123 121.223 0.041 0.000 2.027 421 L HA -0.152 4.187 4.340 -0.000 0.000 0.206 421 L C 2.364 179.281 176.870 0.079 0.000 1.074 421 L CA 1.652 56.568 54.840 0.127 0.000 0.745 421 L CB -0.453 41.693 42.059 0.146 0.000 0.898 421 L HN 0.214 nan 8.230 nan 0.000 0.433 422 K N 0.169 120.577 120.400 0.013 0.000 2.057 422 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 422 K C 2.118 178.703 176.600 -0.025 0.000 1.050 422 K CA 1.023 57.307 56.287 -0.004 0.000 0.935 422 K CB -0.181 32.299 32.500 -0.032 0.000 0.715 422 K HN 0.187 nan 8.250 nan 0.000 0.439 423 L N 1.220 122.417 121.223 -0.043 0.000 1.994 423 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 423 L C 2.342 179.154 176.870 -0.096 0.000 1.071 423 L CA 1.194 56.000 54.840 -0.056 0.000 0.745 423 L CB -0.361 41.667 42.059 -0.051 0.000 0.892 423 L HN 0.224 nan 8.230 nan 0.000 0.431 424 N N -1.153 117.451 118.700 -0.161 0.000 2.270 424 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 424 N C 0.361 175.576 175.510 -0.491 0.000 1.016 424 N CA 1.054 53.895 53.050 -0.348 0.000 0.870 424 N CB 0.212 38.435 38.487 -0.440 0.000 0.979 424 N HN 0.292 nan 8.380 nan 0.000 0.431 425 H N -1.222 117.826 119.070 -0.037 0.000 2.439 425 H HA 0.239 4.795 4.556 -0.000 0.000 0.228 425 H C -1.840 173.469 175.328 -0.031 0.000 1.423 425 H CA -1.261 54.764 56.048 -0.039 0.000 1.386 425 H CB 1.403 31.135 29.762 -0.050 0.000 1.641 425 H HN 0.257 nan 8.280 nan 0.000 0.508 426 P HA -0.132 nan 4.420 nan 0.000 0.220 426 P C 0.982 178.297 177.300 0.025 0.000 1.148 426 P CA 1.142 64.254 63.100 0.021 0.000 0.803 426 P CB 0.600 32.300 31.700 -0.000 0.000 0.782 427 E N -0.681 119.537 120.200 0.031 0.000 2.479 427 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 427 E C 0.378 176.983 176.600 0.009 0.000 1.049 427 E CA 0.197 56.607 56.400 0.016 0.000 0.870 427 E CB 0.052 29.760 29.700 0.012 0.000 0.944 427 E HN 0.052 nan 8.360 nan 0.000 0.492 428 S N 1.742 117.452 115.700 0.017 0.000 2.505 428 S HA 0.190 4.660 4.470 -0.000 0.000 0.280 428 S C -0.081 174.515 174.600 -0.007 0.000 1.197 428 S CA -0.529 57.664 58.200 -0.011 0.000 1.138 428 S CB 0.010 63.199 63.200 -0.019 0.000 1.010 428 S HN 0.152 nan 8.310 nan 0.000 0.480 429 S N 3.798 119.493 115.700 -0.009 0.000 2.580 429 S HA 0.323 4.793 4.470 -0.000 0.000 0.274 429 S C 0.261 174.863 174.600 0.003 0.000 1.329 429 S CA -0.483 57.718 58.200 0.003 0.000 1.036 429 S CB 0.709 63.910 63.200 0.002 0.000 0.919 429 S HN 0.674 nan 8.310 nan 0.000 0.515 430 Q N -0.534 119.282 119.800 0.026 0.000 2.461 430 Q HA -0.192 4.148 4.340 -0.000 0.000 0.273 430 Q C 0.570 176.589 176.000 0.031 0.000 1.163 430 Q CA 0.613 56.443 55.803 0.044 0.000 0.929 430 Q CB -2.140 26.614 28.738 0.026 0.000 1.334 430 Q HN 0.808 nan 8.270 nan 0.000 0.499 431 L N -0.631 120.606 121.223 0.024 0.000 2.046 431 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 431 L C 1.885 178.767 176.870 0.021 0.000 1.077 431 L CA 2.222 57.045 54.840 -0.028 0.000 0.747 431 L CB -0.538 41.486 42.059 -0.059 0.000 0.896 431 L HN 0.368 nan 8.230 nan 0.000 0.432 432 F N 0.315 120.233 119.950 -0.054 0.000 2.069 432 F HA -0.262 4.265 4.527 0.000 0.000 0.298 432 F C 2.319 178.107 175.800 -0.019 0.000 1.113 432 F CA 1.861 59.844 58.000 -0.028 0.000 1.214 432 F CB -0.870 38.131 39.000 0.002 0.000 0.978 432 F HN 0.140 nan 8.300 nan 0.000 0.474 433 A N 0.086 122.908 122.820 0.003 0.000 1.902 433 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 433 A C 2.253 179.765 177.584 -0.120 0.000 1.181 433 A CA 1.855 53.819 52.037 -0.122 0.000 0.623 433 A CB -0.736 18.264 19.000 -0.000 0.000 0.818 433 A HN 0.476 nan 8.150 nan 0.000 0.443 434 K N -0.821 119.529 120.400 -0.082 0.000 2.063 434 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 434 K C 1.927 178.452 176.600 -0.124 0.000 1.048 434 K CA 1.466 57.698 56.287 -0.092 0.000 0.928 434 K CB -0.402 32.033 32.500 -0.108 0.000 0.713 434 K HN 0.413 nan 8.250 nan 0.000 0.442 435 L N 1.486 122.597 121.223 -0.187 0.000 2.017 435 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 435 L C 1.815 178.603 176.870 -0.137 0.000 1.073 435 L CA 1.593 56.276 54.840 -0.262 0.000 0.745 435 L CB -0.458 41.382 42.059 -0.366 0.000 0.894 435 L HN 0.146 nan 8.230 nan 0.000 0.432 436 L N -0.636 120.488 121.223 -0.165 0.000 2.079 436 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 436 L C 2.652 179.538 176.870 0.026 0.000 1.081 436 L CA 1.589 56.388 54.840 -0.069 0.000 0.752 436 L CB -0.713 41.185 42.059 -0.268 0.000 0.896 436 L HN 0.463 nan 8.230 nan 0.000 0.433 437 Q N 0.715 120.511 119.800 -0.006 0.000 2.061 437 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 437 Q C 2.096 178.165 176.000 0.116 0.000 0.984 437 Q CA 1.613 57.438 55.803 0.038 0.000 0.846 437 Q CB -0.071 28.674 28.738 0.011 0.000 0.902 437 Q HN 0.084 nan 8.270 nan 0.000 0.421 438 K N 0.117 120.617 120.400 0.166 0.000 2.228 438 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 438 K C 1.724 178.544 176.600 0.368 0.000 1.045 438 K CA 1.438 57.925 56.287 0.334 0.000 0.931 438 K CB -0.393 32.403 32.500 0.494 0.000 0.727 438 K HN 0.462 nan 8.250 nan 0.000 0.458 439 M N 0.125 119.911 119.600 0.310 0.000 2.700 439 M HA -0.108 4.372 4.480 -0.000 0.000 0.249 439 M C 1.338 177.718 176.300 0.135 0.000 1.082 439 M CA 0.808 56.248 55.300 0.233 0.000 1.077 439 M CB -0.043 32.678 32.600 0.203 0.000 1.477 439 M HN 0.044 nan 8.290 nan 0.000 0.529 440 T N -0.314 114.325 114.554 0.141 0.000 3.053 440 T HA -0.025 4.325 4.350 -0.000 0.000 0.236 440 T C 0.882 175.638 174.700 0.094 0.000 0.996 440 T CA 0.774 62.930 62.100 0.094 0.000 1.185 440 T CB 0.074 68.991 68.868 0.082 0.000 0.892 440 T HN 0.301 nan 8.240 nan 0.000 0.432 441 D N 1.912 122.398 120.400 0.144 0.000 2.127 441 D HA -0.122 4.518 4.640 -0.000 0.000 0.190 441 D C 1.936 178.267 176.300 0.052 0.000 1.000 441 D CA 0.829 54.917 54.000 0.147 0.000 0.839 441 D CB -0.607 40.375 40.800 0.304 0.000 0.955 441 D HN 0.064 nan 8.370 nan 0.000 0.446 442 L N 0.643 121.875 121.223 0.016 0.000 2.010 442 L HA -0.239 4.100 4.340 -0.000 0.000 0.219 442 L C 2.162 178.984 176.870 -0.080 0.000 1.077 442 L CA 1.712 56.446 54.840 -0.176 0.000 0.773 442 L CB -0.604 41.376 42.059 -0.132 0.000 0.892 442 L HN -0.100 nan 8.230 nan 0.000 0.436 443 R N -0.782 119.713 120.500 -0.008 0.000 2.276 443 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 443 R C 2.129 178.428 176.300 -0.001 0.000 1.161 443 R CA 1.868 57.974 56.100 0.010 0.000 1.007 443 R CB -0.302 30.013 30.300 0.024 0.000 0.867 443 R HN 0.725 nan 8.270 nan 0.000 0.472 444 Q N -1.036 118.756 119.800 -0.014 0.000 2.225 444 Q HA 0.080 4.420 4.340 -0.000 0.000 0.193 444 Q C 1.739 177.718 176.000 -0.034 0.000 0.990 444 Q CA 0.452 56.247 55.803 -0.015 0.000 0.841 444 Q CB -0.034 28.707 28.738 0.004 0.000 0.941 444 Q HN 0.190 nan 8.270 nan 0.000 0.516 445 I N 1.265 121.796 120.570 -0.065 0.000 2.231 445 I HA -0.342 3.828 4.170 -0.000 0.000 0.251 445 I C 2.304 178.378 176.117 -0.072 0.000 1.076 445 I CA 1.316 62.554 61.300 -0.102 0.000 1.347 445 I CB -1.025 36.831 38.000 -0.241 0.000 1.038 445 I HN 0.225 nan 8.210 nan 0.000 0.429 446 V N 1.043 120.923 119.914 -0.057 0.000 2.358 446 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 446 V C 2.619 178.740 176.094 0.044 0.000 1.047 446 V CA 2.401 64.702 62.300 0.002 0.000 1.035 446 V CB -0.915 30.928 31.823 0.033 0.000 0.658 446 V HN 0.627 nan 8.190 nan 0.000 0.452 447 T N 0.091 114.652 114.554 0.012 0.000 2.708 447 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 447 T C 1.557 176.253 174.700 -0.007 0.000 1.037 447 T CA 1.541 63.640 62.100 -0.002 0.000 1.146 447 T CB -0.583 68.268 68.868 -0.029 0.000 0.865 447 T HN 0.749 nan 8.240 nan 0.000 0.435 448 E N 0.732 120.920 120.200 -0.019 0.000 2.515 448 E HA -0.181 4.169 4.350 -0.000 0.000 0.201 448 E C 1.799 178.364 176.600 -0.058 0.000 1.071 448 E CA 1.107 57.476 56.400 -0.051 0.000 0.880 448 E CB -0.447 29.214 29.700 -0.064 0.000 0.828 448 E HN 0.808 nan 8.360 nan 0.000 0.540 449 H N 0.448 119.463 119.070 -0.091 0.000 2.439 449 H HA 0.100 4.656 4.556 -0.000 0.000 0.299 449 H C 1.927 177.253 175.328 -0.004 0.000 1.033 449 H CA 0.766 56.782 56.048 -0.053 0.000 1.348 449 H CB 0.338 30.084 29.762 -0.026 0.000 1.449 449 H HN -0.024 nan 8.280 nan 0.000 0.544 450 V N 1.161 121.141 119.914 0.110 0.000 2.407 450 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 450 V C 2.115 178.189 176.094 -0.034 0.000 1.055 450 V CA 2.057 64.380 62.300 0.038 0.000 1.049 450 V CB -0.450 31.410 31.823 0.062 0.000 0.662 450 V HN 0.550 nan 8.190 nan 0.000 0.455 451 Q N -0.826 118.947 119.800 -0.045 0.000 2.046 451 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 451 Q C 2.307 178.212 176.000 -0.159 0.000 0.975 451 Q CA 1.300 57.062 55.803 -0.070 0.000 0.836 451 Q CB -0.357 28.337 28.738 -0.074 0.000 0.896 451 Q HN 0.401 nan 8.270 nan 0.000 0.428 452 L N 0.934 121.996 121.223 -0.268 0.000 2.129 452 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 452 L C 2.005 178.689 176.870 -0.309 0.000 1.087 452 L CA 1.555 56.114 54.840 -0.469 0.000 0.757 452 L CB -0.597 40.926 42.059 -0.893 0.000 0.896 452 L HN 0.247 nan 8.230 nan 0.000 0.434 453 L N -1.736 119.402 121.223 -0.141 0.000 2.109 453 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 453 L C 2.505 179.320 176.870 -0.091 0.000 1.086 453 L CA 0.932 55.760 54.840 -0.021 0.000 0.760 453 L CB -0.421 41.550 42.059 -0.148 0.000 0.910 453 L HN 0.372 nan 8.230 nan 0.000 0.437 454 Q N -0.513 119.221 119.800 -0.110 0.000 2.084 454 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 454 Q C 2.309 178.246 176.000 -0.104 0.000 0.978 454 Q CA 1.358 57.106 55.803 -0.092 0.000 0.844 454 Q CB -0.196 28.503 28.738 -0.065 0.000 0.898 454 Q HN 0.342 nan 8.270 nan 0.000 0.426 455 V N 0.697 120.526 119.914 -0.141 0.000 2.594 455 V HA -0.230 3.889 4.120 -0.000 0.000 0.253 455 V C 2.023 178.003 176.094 -0.189 0.000 1.069 455 V CA 1.254 63.453 62.300 -0.169 0.000 1.082 455 V CB -0.345 31.344 31.823 -0.223 0.000 0.680 455 V HN 0.276 nan 8.190 nan 0.000 0.469 456 I N -0.171 120.286 120.570 -0.188 0.000 2.252 456 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 456 I C 2.457 178.518 176.117 -0.092 0.000 1.102 456 I CA 1.712 62.900 61.300 -0.188 0.000 1.385 456 I CB -0.235 37.656 38.000 -0.181 0.000 1.064 456 I HN 0.197 nan 8.210 nan 0.000 0.414 457 K N 0.359 120.720 120.400 -0.064 0.000 2.062 457 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 457 K C 2.143 178.718 176.600 -0.040 0.000 1.051 457 K CA 1.067 57.334 56.287 -0.032 0.000 0.941 457 K CB 0.094 32.576 32.500 -0.029 0.000 0.719 457 K HN -0.015 nan 8.250 nan 0.000 0.440 458 K N -0.021 120.343 120.400 -0.060 0.000 2.057 458 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 458 K C 2.054 178.621 176.600 -0.056 0.000 1.049 458 K CA 1.953 58.206 56.287 -0.057 0.000 0.931 458 K CB -0.264 32.197 32.500 -0.066 0.000 0.714 458 K HN 0.461 nan 8.250 nan 0.000 0.440 459 T N -1.385 113.124 114.554 -0.075 0.000 3.054 459 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 459 T C 0.128 174.799 174.700 -0.048 0.000 1.035 459 T CA -0.281 61.776 62.100 -0.072 0.000 0.941 459 T CB 0.366 69.169 68.868 -0.108 0.000 1.026 459 T HN -0.058 nan 8.240 nan 0.000 0.533 460 E N 2.115 122.297 120.200 -0.031 0.000 2.518 460 E HA 0.352 4.702 4.350 -0.000 0.000 0.240 460 E C 0.031 176.649 176.600 0.030 0.000 0.996 460 E CA -0.267 56.141 56.400 0.013 0.000 0.768 460 E CB 1.179 30.909 29.700 0.050 0.000 1.329 460 E HN 0.356 nan 8.360 nan 0.000 0.408 461 T N 1.761 116.330 114.554 0.024 0.000 0.572 461 T HA -0.262 4.088 4.350 -0.000 0.000 0.774 461 T C 0.354 175.072 174.700 0.030 0.000 0.992 461 T CA 1.573 63.690 62.100 0.028 0.000 4.077 461 T CB -0.491 68.401 68.868 0.039 0.000 2.303 461 T HN 0.497 nan 8.240 nan 0.000 0.398 462 D N 0.737 121.157 120.400 0.033 0.000 2.395 462 D HA 0.320 4.960 4.640 -0.000 0.000 0.213 462 D C 0.968 177.296 176.300 0.047 0.000 1.110 462 D CA 0.002 54.021 54.000 0.032 0.000 0.835 462 D CB -0.289 40.525 40.800 0.024 0.000 0.965 462 D HN 0.501 nan 8.370 nan 0.000 0.505 463 M N 0.679 120.317 119.600 0.063 0.000 2.209 463 M HA -0.141 4.339 4.480 -0.000 0.000 0.361 463 M C 0.689 177.045 176.300 0.092 0.000 1.211 463 M CA 0.707 56.060 55.300 0.088 0.000 0.899 463 M CB 0.313 32.993 32.600 0.134 0.000 1.817 463 M HN -0.139 nan 8.290 nan 0.000 0.476 464 S N 2.567 118.318 115.700 0.085 0.000 2.537 464 S HA 0.278 4.748 4.470 -0.000 0.000 0.286 464 S C -0.693 173.981 174.600 0.122 0.000 1.299 464 S CA -0.603 57.643 58.200 0.077 0.000 1.067 464 S CB 0.208 63.440 63.200 0.054 0.000 0.864 464 S HN 0.431 nan 8.310 nan 0.000 0.494 465 L N 6.032 127.328 121.223 0.120 0.000 2.343 465 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 465 L C -0.284 176.681 176.870 0.158 0.000 0.996 465 L CA -0.470 54.474 54.840 0.174 0.000 0.831 465 L CB 1.154 43.332 42.059 0.198 0.000 1.232 465 L HN 0.818 nan 8.230 nan 0.000 0.413 466 H N 6.464 125.594 119.070 0.100 0.000 3.115 466 H HA 0.009 4.564 4.556 -0.000 0.000 0.324 466 H C -1.727 173.636 175.328 0.059 0.000 1.007 466 H CA 0.260 56.353 56.048 0.075 0.000 1.385 466 H CB 0.954 30.757 29.762 0.069 0.000 1.351 466 H HN 0.547 nan 8.280 nan 0.000 0.592 467 P HA -0.203 nan 4.420 nan 0.000 0.215 467 P C 1.555 178.962 177.300 0.178 0.000 1.153 467 P CA 0.809 63.933 63.100 0.042 0.000 0.853 467 P CB 0.162 31.828 31.700 -0.057 0.000 0.788 468 L N -0.975 120.499 121.223 0.419 0.000 2.012 468 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 468 L C 2.304 179.182 176.870 0.013 0.000 1.073 468 L CA 1.807 56.742 54.840 0.159 0.000 0.748 468 L CB -1.304 40.778 42.059 0.039 0.000 0.891 468 L HN -0.120 nan 8.230 nan 0.000 0.431 469 L N -1.387 119.852 121.223 0.026 0.000 2.093 469 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 469 L C 2.584 179.374 176.870 -0.134 0.000 1.085 469 L CA 0.955 55.687 54.840 -0.180 0.000 0.755 469 L CB -0.625 41.407 42.059 -0.046 0.000 0.904 469 L HN 0.394 nan 8.230 nan 0.000 0.435 470 Q N 0.244 120.106 119.800 0.103 0.000 2.062 470 Q HA -0.299 4.041 4.340 -0.000 0.000 0.209 470 Q C 2.045 178.083 176.000 0.062 0.000 0.996 470 Q CA 2.016 57.904 55.803 0.141 0.000 0.859 470 Q CB -0.310 28.497 28.738 0.114 0.000 0.920 470 Q HN 0.569 nan 8.270 nan 0.000 0.415 471 E N 0.181 120.387 120.200 0.011 0.000 2.110 471 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 471 E C 1.932 178.503 176.600 -0.048 0.000 0.988 471 E CA 0.911 57.308 56.400 -0.005 0.000 0.804 471 E CB -0.067 29.629 29.700 -0.006 0.000 0.745 471 E HN 0.265 nan 8.360 nan 0.000 0.458 472 I N 0.031 120.515 120.570 -0.143 0.000 2.315 472 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 472 I C 1.741 177.778 176.117 -0.134 0.000 1.117 472 I CA 1.211 62.395 61.300 -0.193 0.000 1.404 472 I CB -0.165 37.652 38.000 -0.305 0.000 1.071 472 I HN 0.109 nan 8.210 nan 0.000 0.419 473 Y N 0.264 120.580 120.300 0.027 0.000 2.243 473 Y HA 0.051 4.601 4.550 -0.000 0.000 0.293 473 Y C 1.389 177.291 175.900 0.003 0.000 1.124 473 Y CA -0.175 57.934 58.100 0.015 0.000 1.159 473 Y CB -0.802 37.688 38.460 0.050 0.000 1.008 473 Y HN -0.077 nan 8.280 nan 0.000 0.527 474 K N 2.364 122.857 120.400 0.155 0.000 2.438 474 K HA -0.217 4.103 4.320 -0.000 0.000 0.270 474 K C -0.102 176.541 176.600 0.072 0.000 1.095 474 K CA 1.033 57.375 56.287 0.092 0.000 1.174 474 K CB -0.219 32.318 32.500 0.062 0.000 0.830 474 K HN 0.503 nan 8.250 nan 0.000 0.487 475 D N 0.874 121.313 120.400 0.065 0.000 3.067 475 D HA -0.271 4.369 4.640 -0.000 0.000 0.216 475 D C 0.173 176.551 176.300 0.130 0.000 1.162 475 D CA 1.086 55.130 54.000 0.075 0.000 0.960 475 D CB -0.892 39.955 40.800 0.078 0.000 1.129 475 D HN 0.481 nan 8.370 nan 0.000 0.408 476 L N 0.292 121.575 121.223 0.100 0.000 2.290 476 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 476 L C -0.510 176.518 176.870 0.263 0.000 1.078 476 L CA -0.174 54.725 54.840 0.098 0.000 0.815 476 L CB 0.730 42.692 42.059 -0.162 0.000 1.162 476 L HN -0.035 nan 8.230 nan 0.000 0.435 477 Y N 0.000 120.402 120.300 0.170 0.000 2.660 477 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 477 Y CA 0.000 58.169 58.100 0.115 0.000 1.940 477 Y CB 0.000 38.515 38.460 0.091 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758