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 1fm6_1_D DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIKFK HITPLQEQSK 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 0.000 177.301 177.300 0.002 0.000 1.155 206 P CA 0.000 63.103 63.100 0.006 0.000 0.800 206 P CB 0.000 31.705 31.700 0.008 0.000 0.726 207 E N -0.348 119.853 120.200 0.001 0.000 2.242 207 E HA 0.559 4.902 4.350 -0.011 0.000 0.275 207 E C 1.320 177.920 176.600 -0.001 0.000 1.002 207 E CA 0.514 56.913 56.400 -0.001 0.000 0.841 207 E CB 1.518 31.217 29.700 -0.000 0.000 1.109 207 E HN 0.438 nan 8.360 nan 0.000 0.394 208 S N 2.594 118.292 115.700 -0.004 0.000 2.393 208 S HA -0.348 4.115 4.470 -0.011 0.000 0.235 208 S C 1.797 176.398 174.600 0.001 0.000 1.061 208 S CA 1.875 60.072 58.200 -0.005 0.000 1.129 208 S CB -0.507 62.688 63.200 -0.008 0.000 1.011 208 S HN 0.711 nan 8.310 nan 0.000 0.436 209 A N 1.475 124.296 122.820 0.002 0.000 1.986 209 A HA -0.219 4.095 4.320 -0.011 0.000 0.220 209 A C 1.823 179.413 177.584 0.010 0.000 1.171 209 A CA 2.018 54.059 52.037 0.005 0.000 0.640 209 A CB -0.695 18.308 19.000 0.005 0.000 0.811 209 A HN 0.516 nan 8.150 nan 0.000 0.451 210 D N -0.059 120.346 120.400 0.008 0.000 2.103 210 D HA -0.066 4.568 4.640 -0.011 0.000 0.199 210 D C 2.021 178.332 176.300 0.018 0.000 0.978 210 D CA 1.105 55.111 54.000 0.010 0.000 0.829 210 D CB -0.325 40.478 40.800 0.005 0.000 0.981 210 D HN 0.470 nan 8.370 nan 0.000 0.464 211 L N 0.809 122.042 121.223 0.016 0.000 2.079 211 L HA -0.150 4.184 4.340 -0.011 0.000 0.210 211 L C 2.504 179.393 176.870 0.032 0.000 1.081 211 L CA 0.920 55.774 54.840 0.023 0.000 0.752 211 L CB -0.285 41.779 42.059 0.010 0.000 0.896 211 L HN -0.079 nan 8.230 nan 0.000 0.433 212 R N 0.165 120.679 120.500 0.025 0.000 2.090 212 R HA 0.014 4.347 4.340 -0.011 0.000 0.228 212 R C 2.312 178.641 176.300 0.048 0.000 1.110 212 R CA 1.281 57.398 56.100 0.028 0.000 0.973 212 R CB -0.934 29.375 30.300 0.014 0.000 0.869 212 R HN 0.328 nan 8.270 nan 0.000 0.440 213 A N 1.362 124.211 122.820 0.048 0.000 1.873 213 A HA -0.120 4.193 4.320 -0.011 0.000 0.215 213 A C 2.168 179.814 177.584 0.103 0.000 1.186 213 A CA 1.037 53.114 52.037 0.066 0.000 0.616 213 A CB -0.558 18.467 19.000 0.042 0.000 0.823 213 A HN 0.198 nan 8.150 nan 0.000 0.442 214 L N -0.002 121.270 121.223 0.082 0.000 2.042 214 L HA -0.128 4.205 4.340 -0.011 0.000 0.210 214 L C 2.665 179.634 176.870 0.164 0.000 1.076 214 L CA 2.274 57.179 54.840 0.108 0.000 0.749 214 L CB -0.930 41.172 42.059 0.072 0.000 0.893 214 L HN 0.366 nan 8.230 nan 0.000 0.432 215 A N -0.599 122.297 122.820 0.127 0.000 1.883 215 A HA -0.296 4.018 4.320 -0.011 0.000 0.217 215 A C 2.492 180.179 177.584 0.172 0.000 1.186 215 A CA 2.168 54.285 52.037 0.133 0.000 0.624 215 A CB -0.684 18.363 19.000 0.079 0.000 0.822 215 A HN 0.520 nan 8.150 nan 0.000 0.444 216 K N -1.469 119.025 120.400 0.156 0.000 2.057 216 K HA -0.240 4.073 4.320 -0.011 0.000 0.206 216 K C 2.026 178.770 176.600 0.239 0.000 1.050 216 K CA 1.729 58.128 56.287 0.186 0.000 0.935 216 K CB -0.325 32.255 32.500 0.134 0.000 0.715 216 K HN 0.677 nan 8.250 nan 0.000 0.439 217 H N 0.782 119.930 119.070 0.130 0.000 2.290 217 H HA -0.110 4.439 4.556 -0.011 0.000 0.298 217 H C 1.905 177.328 175.328 0.158 0.000 1.087 217 H CA 2.276 58.393 56.048 0.116 0.000 1.291 217 H CB -0.244 29.562 29.762 0.074 0.000 1.369 217 H HN 0.126 nan 8.280 nan 0.000 0.492 218 L N -0.849 120.518 121.223 0.239 0.000 2.042 218 L HA -0.232 4.102 4.340 -0.011 0.000 0.210 218 L C 2.350 179.433 176.870 0.354 0.000 1.076 218 L CA 1.653 56.662 54.840 0.282 0.000 0.749 218 L CB -0.709 41.547 42.059 0.329 0.000 0.893 218 L HN 0.369 nan 8.230 nan 0.000 0.432 219 Y N 1.285 121.681 120.300 0.160 0.000 2.128 219 Y HA -0.305 4.238 4.550 -0.011 0.000 0.284 219 Y C 2.351 178.359 175.900 0.180 0.000 1.154 219 Y CA 1.806 59.975 58.100 0.115 0.000 1.149 219 Y CB -0.348 38.138 38.460 0.044 0.000 0.976 219 Y HN 0.240 nan 8.280 nan 0.000 0.505 220 D N -0.469 119.934 120.400 0.005 0.000 2.097 220 D HA -0.184 4.449 4.640 -0.011 0.000 0.195 220 D C 2.419 178.663 176.300 -0.093 0.000 0.989 220 D CA 2.052 55.988 54.000 -0.106 0.000 0.827 220 D CB -0.657 40.134 40.800 -0.015 0.000 0.966 220 D HN 0.520 nan 8.370 nan 0.000 0.456 221 S N -0.255 115.418 115.700 -0.046 0.000 2.447 221 S HA -0.193 4.271 4.470 -0.011 0.000 0.233 221 S C 2.073 176.754 174.600 0.136 0.000 1.006 221 S CA 0.420 58.622 58.200 0.002 0.000 0.957 221 S CB -0.677 62.489 63.200 -0.056 0.000 0.773 221 S HN 0.362 nan 8.310 nan 0.000 0.507 222 Y N 1.997 122.337 120.300 0.068 0.000 2.263 222 Y HA 0.077 4.621 4.550 -0.011 0.000 0.292 222 Y C 1.962 177.811 175.900 -0.085 0.000 1.130 222 Y CA 0.955 59.032 58.100 -0.038 0.000 1.179 222 Y CB -0.227 38.199 38.460 -0.057 0.000 0.998 222 Y HN 0.156 nan 8.280 nan 0.000 0.532 223 I N 0.847 121.394 120.570 -0.038 0.000 2.252 223 I HA -0.235 3.929 4.170 -0.011 0.000 0.245 223 I C 2.330 178.362 176.117 -0.142 0.000 1.102 223 I CA 1.510 62.733 61.300 -0.127 0.000 1.385 223 I CB -1.111 36.739 38.000 -0.250 0.000 1.064 223 I HN 0.258 nan 8.210 nan 0.000 0.414 224 K N 0.842 121.158 120.400 -0.141 0.000 2.097 224 K HA -0.110 4.203 4.320 -0.011 0.000 0.206 224 K C 2.067 178.532 176.600 -0.223 0.000 1.049 224 K CA 1.712 57.913 56.287 -0.144 0.000 0.933 224 K CB 0.151 32.584 32.500 -0.112 0.000 0.717 224 K HN 0.141 nan 8.250 nan 0.000 0.442 225 S N -0.410 115.070 115.700 -0.366 0.000 2.478 225 S HA 0.112 4.575 4.470 -0.011 0.000 0.222 225 S C -0.269 173.819 174.600 -0.853 0.000 1.008 225 S CA 0.175 57.985 58.200 -0.649 0.000 0.928 225 S CB 0.131 62.795 63.200 -0.894 0.000 0.781 225 S HN 0.131 nan 8.310 nan 0.000 0.518 226 F N 1.298 121.041 119.950 -0.345 0.000 2.430 226 F HA 0.424 4.947 4.527 -0.008 0.000 0.362 226 F C -2.033 173.612 175.800 -0.259 0.000 1.103 226 F CA -2.619 55.160 58.000 -0.369 0.000 1.045 226 F CB 0.992 39.602 39.000 -0.651 0.000 1.276 226 F HN -0.123 nan 8.300 nan 0.000 0.444 227 P HA -0.204 nan 4.420 nan 0.000 0.215 227 P C 0.297 177.601 177.300 0.007 0.000 1.163 227 P CA 1.112 64.203 63.100 -0.015 0.000 0.894 227 P CB 0.318 32.009 31.700 -0.015 0.000 0.791 228 L N 0.595 121.828 121.223 0.016 0.000 2.353 228 L HA 0.247 4.581 4.340 -0.011 0.000 0.269 228 L C 0.460 177.348 176.870 0.029 0.000 1.085 228 L CA -0.475 54.382 54.840 0.028 0.000 0.938 228 L CB -0.662 41.416 42.059 0.032 0.000 1.312 228 L HN -0.034 nan 8.230 nan 0.000 0.429 229 T N -0.289 114.299 114.554 0.057 0.000 2.701 229 T HA 0.094 4.437 4.350 -0.011 0.000 0.303 229 T C 1.165 175.941 174.700 0.127 0.000 1.030 229 T CA -0.031 62.140 62.100 0.119 0.000 1.010 229 T CB 0.682 69.666 68.868 0.194 0.000 1.007 229 T HN 0.609 nan 8.240 nan 0.000 0.532 230 K N 0.198 120.701 120.400 0.173 0.000 2.097 230 K HA -0.035 4.278 4.320 -0.011 0.000 0.205 230 K C 2.432 179.101 176.600 0.114 0.000 1.050 230 K CA 1.053 57.421 56.287 0.135 0.000 0.938 230 K CB -0.826 31.760 32.500 0.144 0.000 0.718 230 K HN 0.708 nan 8.250 nan 0.000 0.442 231 A N 1.858 124.754 122.820 0.127 0.000 1.841 231 A HA -0.231 4.083 4.320 -0.011 0.000 0.216 231 A C 1.938 179.571 177.584 0.083 0.000 1.199 231 A CA 2.030 54.128 52.037 0.102 0.000 0.621 231 A CB -0.556 18.517 19.000 0.121 0.000 0.835 231 A HN 0.322 nan 8.150 nan 0.000 0.445 232 K N -0.348 120.103 120.400 0.085 0.000 2.032 232 K HA -0.132 4.181 4.320 -0.011 0.000 0.209 232 K C 2.354 178.992 176.600 0.063 0.000 1.048 232 K CA 1.250 57.576 56.287 0.066 0.000 0.927 232 K CB -0.448 32.088 32.500 0.061 0.000 0.712 232 K HN 0.470 nan 8.250 nan 0.000 0.441 233 A N 1.988 124.852 122.820 0.073 0.000 1.849 233 A HA -0.222 4.091 4.320 -0.011 0.000 0.217 233 A C 2.105 179.733 177.584 0.072 0.000 1.202 233 A CA 1.584 53.668 52.037 0.078 0.000 0.629 233 A CB -0.522 18.530 19.000 0.087 0.000 0.834 233 A HN 0.156 nan 8.150 nan 0.000 0.447 234 R N -0.525 120.017 120.500 0.071 0.000 2.139 234 R HA -0.160 4.173 4.340 -0.011 0.000 0.243 234 R C 2.397 178.720 176.300 0.039 0.000 1.145 234 R CA 1.388 57.522 56.100 0.057 0.000 0.976 234 R CB -1.122 29.211 30.300 0.055 0.000 0.866 234 R HN 0.588 nan 8.270 nan 0.000 0.449 235 A N 1.154 123.998 122.820 0.040 0.000 1.908 235 A HA -0.157 4.156 4.320 -0.011 0.000 0.218 235 A C 2.276 179.870 177.584 0.017 0.000 1.181 235 A CA 1.381 53.435 52.037 0.028 0.000 0.627 235 A CB -0.466 18.553 19.000 0.033 0.000 0.818 235 A HN 0.220 nan 8.150 nan 0.000 0.445 236 I N -0.793 119.792 120.570 0.024 0.000 2.233 236 I HA -0.195 3.969 4.170 -0.011 0.000 0.243 236 I C 1.829 177.933 176.117 -0.022 0.000 1.093 236 I CA 0.862 62.169 61.300 0.011 0.000 1.380 236 I CB -0.383 37.638 38.000 0.035 0.000 1.067 236 I HN 0.195 nan 8.210 nan 0.000 0.413 237 L N 0.501 121.718 121.223 -0.010 0.000 2.456 237 L HA -0.122 4.212 4.340 -0.011 0.000 0.224 237 L C 2.361 179.192 176.870 -0.065 0.000 1.148 237 L CA 1.653 56.459 54.840 -0.057 0.000 0.825 237 L CB -1.475 40.592 42.059 0.014 0.000 0.937 237 L HN 0.408 nan 8.230 nan 0.000 0.450 238 T N -4.947 109.586 114.554 -0.035 0.000 3.053 238 T HA 0.478 4.822 4.350 -0.011 0.000 0.236 238 T C 1.528 176.205 174.700 -0.038 0.000 0.996 238 T CA 0.611 62.692 62.100 -0.032 0.000 1.185 238 T CB 0.207 69.069 68.868 -0.011 0.000 0.892 238 T HN 0.236 nan 8.240 nan 0.000 0.432 239 G N 0.670 109.454 108.800 -0.028 0.000 3.845 239 G HA2 0.074 4.028 3.960 -0.011 0.000 0.198 239 G HA3 0.074 4.028 3.960 -0.011 0.000 0.198 239 G C -0.005 174.887 174.900 -0.014 0.000 0.890 239 G CA -0.614 44.470 45.100 -0.026 0.000 0.885 239 G HN 0.410 nan 8.290 nan 0.000 0.407 240 K N 0.981 121.377 120.400 -0.006 0.000 2.457 240 K HA 0.338 4.651 4.320 -0.011 0.000 0.269 240 K C 0.397 176.999 176.600 0.004 0.000 0.969 240 K CA 1.366 57.654 56.287 0.001 0.000 0.921 240 K CB -0.017 32.487 32.500 0.007 0.000 0.940 240 K HN 0.299 nan 8.250 nan 0.000 0.517 241 T N 0.490 115.048 114.554 0.007 0.000 0.957 241 T HA -0.173 4.171 4.350 -0.011 0.000 0.730 241 T C -0.645 174.059 174.700 0.006 0.000 0.983 241 T CA 0.584 62.689 62.100 0.009 0.000 3.858 241 T CB -0.539 68.337 68.868 0.014 0.000 2.186 241 T HN 0.720 nan 8.240 nan 0.000 0.390 242 T N 4.122 118.680 114.554 0.006 0.000 2.743 242 T HA 0.595 4.939 4.350 -0.011 0.000 0.293 242 T C 0.734 175.438 174.700 0.007 0.000 0.945 242 T CA 0.568 62.671 62.100 0.005 0.000 1.030 242 T CB 0.411 69.282 68.868 0.004 0.000 0.912 242 T HN 0.848 nan 8.240 nan 0.000 0.483 243 D N 3.264 123.669 120.400 0.008 0.000 1.356 243 D HA 0.006 4.640 4.640 -0.011 0.000 0.782 243 D C -0.218 176.089 176.300 0.011 0.000 0.612 243 D CA -0.272 53.733 54.000 0.009 0.000 1.278 243 D CB 0.126 40.931 40.800 0.009 0.000 1.260 243 D HN 0.494 nan 8.370 nan 0.000 0.451 244 K N 1.040 121.450 120.400 0.015 0.000 2.577 244 K HA 0.257 4.571 4.320 -0.011 0.000 0.267 244 K C -1.778 174.840 176.600 0.030 0.000 0.979 244 K CA -0.123 56.178 56.287 0.024 0.000 0.942 244 K CB 1.882 34.395 32.500 0.022 0.000 1.343 244 K HN 0.047 nan 8.250 nan 0.000 0.436 245 S N 4.189 119.909 115.700 0.033 0.000 2.601 245 S HA 0.469 4.933 4.470 -0.011 0.000 0.271 245 S C -2.347 172.290 174.600 0.061 0.000 1.305 245 S CA -0.987 57.227 58.200 0.024 0.000 1.022 245 S CB 1.028 64.228 63.200 -0.000 0.000 0.940 245 S HN 0.492 nan 8.310 nan 0.000 0.525 246 P HA 0.084 nan 4.420 nan 0.000 0.269 246 P C -0.762 176.638 177.300 0.168 0.000 1.209 246 P CA -0.283 62.898 63.100 0.135 0.000 0.776 246 P CB 0.256 32.051 31.700 0.160 0.000 0.876 247 F N 3.833 123.839 119.950 0.093 0.000 2.472 247 F HA 0.149 4.670 4.527 -0.010 0.000 0.364 247 F C -0.115 175.782 175.800 0.161 0.000 1.090 247 F CA -0.320 57.738 58.000 0.097 0.000 1.188 247 F CB 0.389 39.429 39.000 0.067 0.000 1.105 247 F HN 0.017 nan 8.300 nan 0.000 0.536 248 V N 8.364 128.004 119.914 -0.457 0.000 2.508 248 V HA 0.120 4.234 4.120 -0.011 0.000 0.281 248 V C 0.414 176.383 176.094 -0.208 0.000 1.041 248 V CA -0.226 61.978 62.300 -0.160 0.000 1.016 248 V CB 0.644 32.418 31.823 -0.081 0.000 0.984 248 V HN 0.533 nan 8.190 nan 0.000 0.478 249 I N 6.578 127.173 120.570 0.041 0.000 2.354 249 I HA 0.301 4.464 4.170 -0.011 0.000 0.286 249 I C 0.143 176.226 176.117 -0.057 0.000 1.007 249 I CA -0.355 60.927 61.300 -0.031 0.000 1.167 249 I CB 0.981 39.016 38.000 0.059 0.000 1.320 249 I HN 0.833 nan 8.210 nan 0.000 0.458 250 Y N 3.544 123.627 120.300 -0.362 0.000 2.499 250 Y HA 0.411 4.954 4.550 -0.011 0.000 0.253 250 Y C -0.041 175.443 175.900 -0.693 0.000 1.105 250 Y CA -0.783 57.106 58.100 -0.352 0.000 1.240 250 Y CB 0.163 38.535 38.460 -0.146 0.000 1.289 250 Y HN 0.500 nan 8.280 nan 0.000 0.534 251 D N -1.212 118.293 120.400 -1.492 0.000 2.768 251 D HA 0.079 4.712 4.640 -0.011 0.000 0.327 251 D C 0.754 176.529 176.300 -0.875 0.000 1.302 251 D CA -0.587 52.728 54.000 -1.142 0.000 0.897 251 D CB 0.769 41.232 40.800 -0.563 0.000 1.420 251 D HN 0.075 nan 8.370 nan 0.000 0.494 252 M N 0.329 119.756 119.600 -0.287 0.000 2.065 252 M HA -0.174 4.299 4.480 -0.011 0.000 0.259 252 M C 1.279 177.506 176.300 -0.122 0.000 1.069 252 M CA 1.764 57.023 55.300 -0.068 0.000 1.110 252 M CB -0.453 32.166 32.600 0.032 0.000 1.328 252 M HN 0.332 nan 8.290 nan 0.000 0.405 253 N N 0.510 119.120 118.700 -0.151 0.000 2.120 253 N HA -0.132 4.601 4.740 -0.011 0.000 0.188 253 N C 1.769 177.212 175.510 -0.112 0.000 1.024 253 N CA 1.992 54.982 53.050 -0.100 0.000 0.852 253 N CB -0.562 37.882 38.487 -0.071 0.000 1.003 253 N HN 0.508 nan 8.380 nan 0.000 0.424 254 S N 1.312 116.846 115.700 -0.277 0.000 2.382 254 S HA -0.108 4.356 4.470 -0.011 0.000 0.228 254 S C 2.048 176.640 174.600 -0.013 0.000 1.027 254 S CA 0.639 58.732 58.200 -0.179 0.000 0.991 254 S CB -0.665 62.134 63.200 -0.667 0.000 0.823 254 S HN 0.197 nan 8.310 nan 0.000 0.469 255 L N 1.224 122.357 121.223 -0.148 0.000 2.012 255 L HA 0.073 4.407 4.340 -0.011 0.000 0.210 255 L C 2.529 179.428 176.870 0.048 0.000 1.073 255 L CA 1.980 56.821 54.840 0.001 0.000 0.748 255 L CB -1.046 41.047 42.059 0.057 0.000 0.891 255 L HN 0.340 nan 8.230 nan 0.000 0.431 256 M N -1.260 118.349 119.600 0.015 0.000 2.073 256 M HA -0.311 4.162 4.480 -0.011 0.000 0.258 256 M C 2.244 178.549 176.300 0.008 0.000 1.070 256 M CA 2.448 57.757 55.300 0.016 0.000 1.103 256 M CB -0.213 32.390 32.600 0.005 0.000 1.321 256 M HN 0.312 nan 8.290 nan 0.000 0.405 257 M N -1.330 118.284 119.600 0.024 0.000 2.108 257 M HA -0.141 4.332 4.480 -0.011 0.000 0.261 257 M C 2.149 178.322 176.300 -0.212 0.000 1.066 257 M CA 1.776 57.042 55.300 -0.057 0.000 1.107 257 M CB -0.977 31.649 32.600 0.043 0.000 1.356 257 M HN 0.531 nan 8.290 nan 0.000 0.406 258 G N -0.563 108.213 108.800 -0.041 0.000 2.422 258 G HA2 -0.184 3.770 3.960 -0.011 0.000 0.218 258 G HA3 -0.184 3.770 3.960 -0.011 0.000 0.218 258 G C 1.350 176.229 174.900 -0.034 0.000 1.140 258 G CA 0.730 45.800 45.100 -0.049 0.000 0.775 258 G HN 0.469 nan 8.290 nan 0.000 0.545 259 E N 0.608 120.811 120.200 0.005 0.000 2.004 259 E HA -0.074 4.270 4.350 -0.011 0.000 0.192 259 E C 1.651 178.241 176.600 -0.018 0.000 0.987 259 E CA 0.977 57.381 56.400 0.007 0.000 0.822 259 E CB 0.035 29.750 29.700 0.026 0.000 0.779 259 E HN 0.317 nan 8.360 nan 0.000 0.458 260 D N 0.320 120.710 120.400 -0.017 0.000 2.420 260 D HA -0.122 4.512 4.640 -0.011 0.000 0.233 260 D C 1.293 177.585 176.300 -0.014 0.000 1.017 260 D CA 0.472 54.467 54.000 -0.008 0.000 0.951 260 D CB -0.005 40.794 40.800 -0.002 0.000 0.877 260 D HN 0.088 nan 8.370 nan 0.000 0.528 261 K N 0.605 120.964 120.400 -0.068 0.000 2.116 261 K HA -0.048 4.265 4.320 -0.011 0.000 0.203 261 K C 1.503 178.072 176.600 -0.052 0.000 1.052 261 K CA 0.625 56.845 56.287 -0.111 0.000 0.952 261 K CB 0.221 32.580 32.500 -0.235 0.000 0.729 261 K HN 0.076 nan 8.250 nan 0.000 0.446 262 I N 1.301 121.853 120.570 -0.030 0.000 2.830 262 I HA -0.167 3.997 4.170 -0.011 0.000 0.263 262 I C 1.728 177.883 176.117 0.063 0.000 1.230 262 I CA 1.077 62.382 61.300 0.009 0.000 1.480 262 I CB -0.737 37.261 38.000 -0.002 0.000 1.095 262 I HN 0.171 nan 8.210 nan 0.000 0.455 263 K N 0.590 121.026 120.400 0.060 0.000 2.057 263 K HA -0.178 4.135 4.320 -0.011 0.000 0.206 263 K C 2.116 178.800 176.600 0.139 0.000 1.050 263 K CA 1.293 57.621 56.287 0.069 0.000 0.935 263 K CB -0.233 32.293 32.500 0.042 0.000 0.715 263 K HN 0.195 nan 8.250 nan 0.000 0.439 264 F N 2.411 122.343 119.950 -0.029 0.000 2.074 264 F HA -0.015 4.506 4.527 -0.010 0.000 0.293 264 F C 0.569 176.366 175.800 -0.006 0.000 1.116 264 F CA 0.961 58.945 58.000 -0.026 0.000 1.212 264 F CB -0.639 38.344 39.000 -0.029 0.000 0.998 264 F HN -0.250 nan 8.300 nan 0.000 0.471 265 K N 0.493 121.157 120.400 0.441 0.000 2.256 265 K HA -0.095 4.219 4.320 -0.011 0.000 0.255 265 K C 0.343 177.131 176.600 0.314 0.000 1.012 265 K CA 0.273 56.736 56.287 0.293 0.000 0.841 265 K CB -0.262 32.268 32.500 0.051 0.000 1.025 265 K HN 0.364 nan 8.250 nan 0.000 0.527 266 H N 0.221 119.339 119.070 0.080 0.000 2.671 266 H HA 0.060 4.610 4.556 -0.011 0.000 0.372 266 H C 0.243 175.584 175.328 0.021 0.000 1.227 266 H CA -0.311 55.767 56.048 0.050 0.000 1.426 266 H CB 0.581 30.361 29.762 0.030 0.000 1.480 266 H HN 0.260 nan 8.280 nan 0.000 0.611 267 I N 2.879 123.515 120.570 0.110 0.000 2.224 267 I HA -0.037 4.126 4.170 -0.011 0.000 0.293 267 I C 0.754 176.887 176.117 0.027 0.000 1.155 267 I CA 0.237 61.565 61.300 0.046 0.000 1.297 267 I CB 0.214 38.222 38.000 0.013 0.000 1.487 267 I HN 0.651 nan 8.210 nan 0.000 0.564 268 T N 4.121 118.682 114.554 0.012 0.000 2.990 268 T HA 0.151 4.495 4.350 -0.011 0.000 0.237 268 T C -1.213 173.441 174.700 -0.075 0.000 1.009 268 T CA 0.157 62.242 62.100 -0.024 0.000 1.195 268 T CB -0.332 68.519 68.868 -0.028 0.000 0.885 268 T HN 0.356 nan 8.240 nan 0.000 0.424 269 P HA -0.155 nan 4.420 nan 0.000 0.299 269 P C -0.793 176.355 177.300 -0.252 0.000 1.967 269 P CA 0.944 63.955 63.100 -0.147 0.000 1.762 269 P CB 0.158 31.805 31.700 -0.087 0.000 0.244 270 L N -3.429 117.607 121.223 -0.312 0.000 3.693 270 L HA 0.406 4.740 4.340 -0.011 0.000 0.357 270 L C 0.331 177.063 176.870 -0.229 0.000 1.330 270 L CA 0.294 54.864 54.840 -0.450 0.000 1.046 270 L CB -0.316 40.969 42.059 -1.290 0.000 1.407 270 L HN 0.386 nan 8.230 nan 0.000 0.614 271 Q N 0.726 120.454 119.800 -0.120 0.000 1.694 271 Q HA 0.023 4.357 4.340 -0.011 0.000 0.153 271 Q C -0.929 175.055 176.000 -0.027 0.000 0.700 271 Q CA 0.153 55.933 55.803 -0.039 0.000 0.807 271 Q CB 0.510 29.248 28.738 -0.001 0.000 1.272 271 Q HN 0.366 nan 8.270 nan 0.000 0.338 272 E N 3.284 123.462 120.200 -0.036 0.000 3.306 272 E HA -0.166 4.177 4.350 -0.011 0.000 0.230 272 E C 1.075 177.671 176.600 -0.006 0.000 0.992 272 E CA 1.167 57.555 56.400 -0.020 0.000 0.938 272 E CB -0.193 29.495 29.700 -0.019 0.000 0.904 272 E HN 0.568 nan 8.360 nan 0.000 0.568 273 Q N 2.105 121.905 119.800 0.000 0.000 2.378 273 Q HA -0.418 3.915 4.340 -0.011 0.000 0.479 273 Q C 0.668 176.672 176.000 0.008 0.000 0.691 273 Q CA 1.258 57.065 55.803 0.007 0.000 0.884 273 Q CB -0.983 27.762 28.738 0.012 0.000 3.249 273 Q HN 0.503 nan 8.270 nan 0.000 0.991 274 S N -1.448 114.258 115.700 0.010 0.000 2.206 274 S HA -0.191 4.272 4.470 -0.011 0.000 0.241 274 S C -0.342 174.266 174.600 0.013 0.000 1.163 274 S CA 1.954 60.161 58.200 0.011 0.000 1.532 274 S CB -0.902 62.303 63.200 0.008 0.000 1.946 274 S HN 0.521 nan 8.310 nan 0.000 0.590 275 K N 2.236 122.644 120.400 0.012 0.000 2.334 275 K HA 0.366 4.680 4.320 -0.011 0.000 0.265 275 K C 0.049 176.653 176.600 0.007 0.000 1.039 275 K CA -0.338 55.956 56.287 0.013 0.000 0.920 275 K CB 1.293 33.802 32.500 0.015 0.000 1.160 275 K HN 0.465 nan 8.250 nan 0.000 0.451 276 E N 2.166 122.372 120.200 0.009 0.000 3.645 276 E HA -0.252 4.091 4.350 -0.011 0.000 0.326 276 E C 0.762 177.353 176.600 -0.016 0.000 0.836 276 E CA -0.041 56.361 56.400 0.004 0.000 1.038 276 E CB 0.521 30.226 29.700 0.008 0.000 1.043 276 E HN 0.341 nan 8.360 nan 0.000 0.507 277 V N 5.072 124.989 119.914 0.005 0.000 2.222 277 V HA -0.408 3.705 4.120 -0.011 0.000 0.252 277 V C 2.396 178.443 176.094 -0.078 0.000 1.060 277 V CA 2.931 65.238 62.300 0.013 0.000 1.027 277 V CB -1.269 30.600 31.823 0.077 0.000 0.644 277 V HN 0.901 nan 8.190 nan 0.000 0.448 278 A N -0.371 122.360 122.820 -0.148 0.000 1.903 278 A HA -0.277 4.037 4.320 -0.011 0.000 0.219 278 A C 2.152 179.367 177.584 -0.616 0.000 1.191 278 A CA 2.600 54.416 52.037 -0.369 0.000 0.638 278 A CB -0.714 18.105 19.000 -0.302 0.000 0.823 278 A HN 0.573 nan 8.150 nan 0.000 0.451 279 I N -1.138 119.165 120.570 -0.445 0.000 2.546 279 I HA -0.215 3.948 4.170 -0.011 0.000 0.255 279 I C 2.689 178.734 176.117 -0.119 0.000 1.163 279 I CA 0.912 62.033 61.300 -0.298 0.000 1.457 279 I CB -0.322 37.620 38.000 -0.097 0.000 1.092 279 I HN 0.323 nan 8.210 nan 0.000 0.434 280 R N 0.732 121.182 120.500 -0.083 0.000 2.075 280 R HA -0.073 4.261 4.340 -0.011 0.000 0.232 280 R C 2.274 178.575 176.300 0.001 0.000 1.126 280 R CA 1.278 57.367 56.100 -0.020 0.000 0.963 280 R CB -0.358 29.947 30.300 0.008 0.000 0.858 280 R HN 0.360 nan 8.270 nan 0.000 0.435 281 I N 0.385 120.946 120.570 -0.014 0.000 2.202 281 I HA -0.266 3.898 4.170 -0.011 0.000 0.242 281 I C 2.376 178.540 176.117 0.077 0.000 1.091 281 I CA 1.040 62.372 61.300 0.054 0.000 1.368 281 I CB -0.358 37.672 38.000 0.050 0.000 1.058 281 I HN 0.029 nan 8.210 nan 0.000 0.410 282 F N 2.113 121.898 119.950 -0.274 0.000 2.095 282 F HA -0.265 4.255 4.527 -0.011 0.000 0.298 282 F C 2.493 178.265 175.800 -0.045 0.000 1.104 282 F CA 1.771 59.594 58.000 -0.295 0.000 1.232 282 F CB -0.735 37.937 39.000 -0.546 0.000 0.987 282 F HN 0.077 nan 8.300 nan 0.000 0.475 283 Q N -0.315 119.344 119.800 -0.235 0.000 2.291 283 Q HA -0.043 4.290 4.340 -0.011 0.000 0.205 283 Q C 2.444 178.495 176.000 0.084 0.000 0.970 283 Q CA 0.957 56.641 55.803 -0.197 0.000 0.876 283 Q CB -0.566 28.150 28.738 -0.035 0.000 0.935 283 Q HN 0.607 nan 8.270 nan 0.000 0.455 284 G N -0.016 108.843 108.800 0.097 0.000 2.394 284 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.215 284 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.215 284 G C 1.424 176.420 174.900 0.160 0.000 1.165 284 G CA 0.662 45.853 45.100 0.152 0.000 0.784 284 G HN 0.360 nan 8.290 nan 0.000 0.535 285 C N 0.331 119.730 119.300 0.165 0.000 2.429 285 C HA -0.053 4.400 4.460 -0.011 0.000 0.277 285 C C 2.933 177.987 174.990 0.107 0.000 1.262 285 C CA 0.930 60.063 59.018 0.193 0.000 1.733 285 C CB -0.920 27.048 27.740 0.379 0.000 2.010 285 C HN 0.510 nan 8.230 nan 0.000 0.483 286 Q N -0.354 119.456 119.800 0.018 0.000 2.030 286 Q HA -0.197 4.137 4.340 -0.011 0.000 0.204 286 Q C 2.004 177.879 176.000 -0.208 0.000 0.986 286 Q CA 1.733 57.461 55.803 -0.125 0.000 0.843 286 Q CB -0.362 28.182 28.738 -0.324 0.000 0.904 286 Q HN 0.682 nan 8.270 nan 0.000 0.420 287 F N 0.486 120.384 119.950 -0.087 0.000 2.234 287 F HA -0.153 4.368 4.527 -0.011 0.000 0.299 287 F C 2.524 178.267 175.800 -0.094 0.000 1.087 287 F CA 1.111 59.048 58.000 -0.105 0.000 1.340 287 F CB -0.092 38.876 39.000 -0.053 0.000 1.031 287 F HN -0.010 nan 8.300 nan 0.000 0.500 288 R N 0.180 120.744 120.500 0.106 0.000 2.092 288 R HA -0.115 4.218 4.340 -0.011 0.000 0.231 288 R C 2.251 178.535 176.300 -0.027 0.000 1.119 288 R CA 1.779 57.906 56.100 0.046 0.000 0.970 288 R CB -1.136 29.195 30.300 0.052 0.000 0.864 288 R HN 0.136 nan 8.270 nan 0.000 0.440 289 S N -0.826 114.837 115.700 -0.062 0.000 2.402 289 S HA -0.025 4.438 4.470 -0.011 0.000 0.229 289 S C 1.801 176.285 174.600 -0.193 0.000 1.021 289 S CA 1.131 59.253 58.200 -0.130 0.000 0.974 289 S CB -0.225 62.919 63.200 -0.094 0.000 0.800 289 S HN 0.195 nan 8.310 nan 0.000 0.484 290 V N 1.589 121.360 119.914 -0.238 0.000 2.358 290 V HA -0.131 3.983 4.120 -0.011 0.000 0.246 290 V C 2.395 178.387 176.094 -0.169 0.000 1.047 290 V CA 2.076 64.190 62.300 -0.311 0.000 1.035 290 V CB -0.660 30.822 31.823 -0.567 0.000 0.658 290 V HN 0.538 nan 8.190 nan 0.000 0.452 291 E N 0.229 120.372 120.200 -0.094 0.000 2.031 291 E HA -0.200 4.143 4.350 -0.011 0.000 0.193 291 E C 2.360 178.923 176.600 -0.061 0.000 0.994 291 E CA 1.365 57.734 56.400 -0.051 0.000 0.800 291 E CB -0.431 29.261 29.700 -0.014 0.000 0.752 291 E HN 0.578 nan 8.360 nan 0.000 0.447 292 A N 1.030 123.809 122.820 -0.068 0.000 1.892 292 A HA -0.218 4.095 4.320 -0.011 0.000 0.218 292 A C 2.538 180.079 177.584 -0.072 0.000 1.188 292 A CA 1.670 53.675 52.037 -0.055 0.000 0.631 292 A CB -1.012 17.927 19.000 -0.101 0.000 0.822 292 A HN 0.153 nan 8.150 nan 0.000 0.447 293 V N 0.156 119.984 119.914 -0.144 0.000 2.453 293 V HA -0.356 3.757 4.120 -0.011 0.000 0.252 293 V C 2.661 178.696 176.094 -0.097 0.000 1.068 293 V CA 2.382 64.590 62.300 -0.154 0.000 1.070 293 V CB -0.902 30.797 31.823 -0.206 0.000 0.664 293 V HN 0.674 nan 8.190 nan 0.000 0.461 294 Q N -0.577 119.171 119.800 -0.086 0.000 2.083 294 Q HA -0.202 4.131 4.340 -0.011 0.000 0.198 294 Q C 2.262 178.208 176.000 -0.090 0.000 0.969 294 Q CA 1.541 57.299 55.803 -0.075 0.000 0.838 294 Q CB -0.170 28.529 28.738 -0.065 0.000 0.900 294 Q HN 0.702 nan 8.270 nan 0.000 0.436 295 E N 0.790 120.936 120.200 -0.090 0.000 2.077 295 E HA -0.155 4.189 4.350 -0.011 0.000 0.193 295 E C 1.976 178.450 176.600 -0.210 0.000 0.989 295 E CA 0.866 57.149 56.400 -0.194 0.000 0.800 295 E CB -0.057 29.578 29.700 -0.108 0.000 0.746 295 E HN 0.326 nan 8.360 nan 0.000 0.452 296 I N 0.846 121.436 120.570 0.033 0.000 2.202 296 I HA -0.244 3.920 4.170 -0.011 0.000 0.242 296 I C 2.355 178.484 176.117 0.020 0.000 1.091 296 I CA 1.115 62.496 61.300 0.135 0.000 1.368 296 I CB -0.364 37.688 38.000 0.086 0.000 1.058 296 I HN 0.089 nan 8.210 nan 0.000 0.410 297 T N -0.187 114.341 114.554 -0.043 0.000 2.759 297 T HA -0.221 4.122 4.350 -0.011 0.000 0.269 297 T C 1.801 176.455 174.700 -0.076 0.000 1.042 297 T CA 1.500 63.564 62.100 -0.059 0.000 1.140 297 T CB -0.199 68.644 68.868 -0.042 0.000 0.864 297 T HN 0.230 nan 8.240 nan 0.000 0.455 298 E N 0.185 120.330 120.200 -0.093 0.000 2.072 298 E HA -0.077 4.267 4.350 -0.011 0.000 0.191 298 E C 1.777 178.313 176.600 -0.106 0.000 0.985 298 E CA 0.901 57.237 56.400 -0.107 0.000 0.801 298 E CB -0.447 29.163 29.700 -0.150 0.000 0.750 298 E HN 0.598 nan 8.360 nan 0.000 0.452 299 Y N 0.564 120.706 120.300 -0.263 0.000 2.145 299 Y HA -0.195 4.348 4.550 -0.011 0.000 0.286 299 Y C 2.065 177.869 175.900 -0.161 0.000 1.145 299 Y CA 1.824 59.799 58.100 -0.208 0.000 1.148 299 Y CB -0.879 37.494 38.460 -0.145 0.000 0.981 299 Y HN 0.077 nan 8.280 nan 0.000 0.507 300 A N 0.413 123.082 122.820 -0.251 0.000 1.903 300 A HA -0.322 3.991 4.320 -0.011 0.000 0.219 300 A C 2.205 179.451 177.584 -0.565 0.000 1.191 300 A CA 2.461 54.140 52.037 -0.596 0.000 0.638 300 A CB -0.786 17.759 19.000 -0.758 0.000 0.823 300 A HN 0.539 nan 8.150 nan 0.000 0.451 301 K N 0.324 120.571 120.400 -0.255 0.000 2.281 301 K HA -0.106 4.207 4.320 -0.011 0.000 0.203 301 K C 2.027 178.603 176.600 -0.040 0.000 1.046 301 K CA 1.408 57.680 56.287 -0.025 0.000 0.938 301 K CB -0.151 32.362 32.500 0.022 0.000 0.737 301 K HN 0.699 nan 8.250 nan 0.000 0.458 302 S N 0.166 115.774 115.700 -0.153 0.000 2.603 302 S HA 0.082 4.545 4.470 -0.011 0.000 0.220 302 S C 0.626 175.190 174.600 -0.060 0.000 0.967 302 S CA -0.170 57.972 58.200 -0.096 0.000 0.920 302 S CB -0.291 62.802 63.200 -0.179 0.000 0.773 302 S HN 0.094 nan 8.310 nan 0.000 0.529 303 I N 3.136 123.606 120.570 -0.167 0.000 2.337 303 I HA 0.292 4.456 4.170 -0.011 0.000 0.291 303 I C -2.468 173.669 176.117 0.034 0.000 1.046 303 I CA -2.531 58.712 61.300 -0.094 0.000 1.324 303 I CB 0.529 38.418 38.000 -0.186 0.000 1.409 303 I HN -0.073 nan 8.210 nan 0.000 0.494 304 P HA -0.070 nan 4.420 nan 0.000 0.259 304 P C 0.908 178.239 177.300 0.051 0.000 1.163 304 P CA 0.937 64.042 63.100 0.008 0.000 0.760 304 P CB 0.416 32.086 31.700 -0.050 0.000 0.762 305 G N 2.316 111.147 108.800 0.051 0.000 2.184 305 G HA2 -0.366 3.588 3.960 -0.011 0.000 0.264 305 G HA3 -0.366 3.588 3.960 -0.011 0.000 0.264 305 G C 0.678 175.624 174.900 0.078 0.000 0.975 305 G CA 0.263 45.392 45.100 0.048 0.000 0.642 305 G HN 0.525 nan 8.290 nan 0.000 0.536 306 F N 1.583 121.519 119.950 -0.023 0.000 2.187 306 F HA 0.134 4.654 4.527 -0.010 0.000 0.295 306 F C 2.503 178.291 175.800 -0.020 0.000 1.091 306 F CA 2.256 60.242 58.000 -0.022 0.000 1.308 306 F CB -0.135 38.846 39.000 -0.032 0.000 1.030 306 F HN 0.391 nan 8.300 nan 0.000 0.487 307 V N -1.522 118.415 119.914 0.037 0.000 3.510 307 V HA -0.037 4.076 4.120 -0.011 0.000 0.270 307 V C 0.744 176.774 176.094 -0.108 0.000 1.201 307 V CA 1.603 63.864 62.300 -0.066 0.000 1.166 307 V CB -1.450 30.408 31.823 0.058 0.000 0.825 307 V HN 0.325 nan 8.190 nan 0.000 0.484 308 N N 0.143 118.787 118.700 -0.093 0.000 2.268 308 N HA 0.315 5.049 4.740 -0.011 0.000 0.204 308 N C -0.097 175.347 175.510 -0.110 0.000 1.124 308 N CA -0.136 52.868 53.050 -0.077 0.000 0.838 308 N CB 0.274 38.738 38.487 -0.039 0.000 0.994 308 N HN 0.312 nan 8.380 nan 0.000 0.489 309 L N 0.179 121.286 121.223 -0.193 0.000 2.416 309 L HA 0.240 4.573 4.340 -0.011 0.000 0.263 309 L C 0.511 177.271 176.870 -0.182 0.000 1.065 309 L CA -0.616 54.105 54.840 -0.198 0.000 0.798 309 L CB 0.417 42.297 42.059 -0.298 0.000 1.267 309 L HN 0.087 nan 8.230 nan 0.000 0.467 310 D N 0.569 120.885 120.400 -0.139 0.000 2.450 310 D HA -0.077 4.556 4.640 -0.011 0.000 0.247 310 D C 1.114 177.334 176.300 -0.133 0.000 1.162 310 D CA -0.097 53.839 54.000 -0.106 0.000 0.879 310 D CB 0.938 41.693 40.800 -0.075 0.000 1.163 310 D HN 0.383 nan 8.370 nan 0.000 0.472 311 L N 5.699 126.857 121.223 -0.108 0.000 2.129 311 L HA -0.201 4.133 4.340 -0.011 0.000 0.212 311 L C 1.725 178.548 176.870 -0.079 0.000 1.087 311 L CA 1.625 56.403 54.840 -0.103 0.000 0.757 311 L CB -0.617 41.402 42.059 -0.066 0.000 0.896 311 L HN 0.474 nan 8.230 nan 0.000 0.434 312 N N -0.465 118.201 118.700 -0.058 0.000 2.270 312 N HA -0.138 4.595 4.740 -0.011 0.000 0.181 312 N C 1.264 176.756 175.510 -0.030 0.000 1.016 312 N CA 1.310 54.340 53.050 -0.033 0.000 0.870 312 N CB -0.137 38.337 38.487 -0.021 0.000 0.979 312 N HN 0.424 nan 8.380 nan 0.000 0.431 313 D N 1.193 121.558 120.400 -0.058 0.000 2.149 313 D HA -0.059 4.574 4.640 -0.011 0.000 0.201 313 D C 1.946 178.211 176.300 -0.059 0.000 0.972 313 D CA 0.660 54.630 54.000 -0.050 0.000 0.835 313 D CB -0.100 40.657 40.800 -0.071 0.000 0.966 313 D HN 0.323 nan 8.370 nan 0.000 0.476 314 Q N 0.167 119.868 119.800 -0.166 0.000 2.096 314 Q HA -0.106 4.227 4.340 -0.011 0.000 0.204 314 Q C 2.281 178.343 176.000 0.103 0.000 0.982 314 Q CA 0.969 56.650 55.803 -0.202 0.000 0.850 314 Q CB 0.040 28.543 28.738 -0.392 0.000 0.901 314 Q HN 0.159 nan 8.270 nan 0.000 0.422 315 V N 0.288 120.226 119.914 0.040 0.000 2.427 315 V HA -0.223 3.890 4.120 -0.011 0.000 0.248 315 V C 2.148 178.277 176.094 0.057 0.000 1.051 315 V CA 2.012 64.342 62.300 0.050 0.000 1.048 315 V CB -0.665 31.165 31.823 0.012 0.000 0.666 315 V HN 0.421 nan 8.190 nan 0.000 0.456 316 T N 0.553 115.150 114.554 0.072 0.000 2.746 316 T HA -0.106 4.237 4.350 -0.011 0.000 0.267 316 T C 1.868 176.678 174.700 0.183 0.000 1.039 316 T CA 1.428 63.608 62.100 0.133 0.000 1.142 316 T CB -0.255 68.688 68.868 0.125 0.000 0.866 316 T HN 0.304 nan 8.240 nan 0.000 0.444 317 L N 0.209 121.529 121.223 0.161 0.000 2.083 317 L HA -0.067 4.266 4.340 -0.011 0.000 0.209 317 L C 2.363 179.312 176.870 0.130 0.000 1.083 317 L CA 0.727 55.674 54.840 0.177 0.000 0.752 317 L CB -0.563 41.662 42.059 0.277 0.000 0.899 317 L HN 0.231 nan 8.230 nan 0.000 0.433 318 L N 0.147 121.439 121.223 0.115 0.000 2.072 318 L HA -0.169 4.165 4.340 -0.011 0.000 0.205 318 L C 2.559 179.398 176.870 -0.052 0.000 1.079 318 L CA 1.594 56.448 54.840 0.024 0.000 0.752 318 L CB -1.027 41.052 42.059 0.033 0.000 0.906 318 L HN 0.214 nan 8.230 nan 0.000 0.436 319 K N -1.216 119.142 120.400 -0.069 0.000 2.044 319 K HA -0.242 4.071 4.320 -0.011 0.000 0.210 319 K C 2.081 178.486 176.600 -0.324 0.000 1.049 319 K CA 1.996 58.152 56.287 -0.219 0.000 0.927 319 K CB -0.201 32.137 32.500 -0.271 0.000 0.713 319 K HN 0.273 nan 8.250 nan 0.000 0.443 320 Y N -1.169 119.053 120.300 -0.130 0.000 2.503 320 Y HA 0.150 4.693 4.550 -0.012 0.000 0.278 320 Y C 2.258 178.108 175.900 -0.084 0.000 1.111 320 Y CA 0.621 58.602 58.100 -0.199 0.000 1.270 320 Y CB 0.301 38.575 38.460 -0.310 0.000 1.063 320 Y HN 0.192 nan 8.280 nan 0.000 0.548 321 G N -0.993 107.849 108.800 0.069 0.000 2.453 321 G HA2 -0.118 3.835 3.960 -0.011 0.000 0.215 321 G HA3 -0.118 3.835 3.960 -0.011 0.000 0.215 321 G C 1.738 176.612 174.900 -0.043 0.000 1.147 321 G CA 0.613 45.729 45.100 0.027 0.000 0.802 321 G HN 0.202 nan 8.290 nan 0.000 0.535 322 V N 0.802 120.649 119.914 -0.111 0.000 2.252 322 V HA -0.282 3.832 4.120 -0.011 0.000 0.249 322 V C 2.532 178.431 176.094 -0.324 0.000 1.056 322 V CA 2.561 64.721 62.300 -0.233 0.000 1.022 322 V CB -0.566 31.058 31.823 -0.331 0.000 0.641 322 V HN 0.550 nan 8.190 nan 0.000 0.445 323 H N -0.682 118.270 119.070 -0.197 0.000 2.423 323 H HA -0.086 4.463 4.556 -0.012 0.000 0.297 323 H C 2.330 177.494 175.328 -0.274 0.000 1.075 323 H CA 1.510 57.370 56.048 -0.313 0.000 1.342 323 H CB 0.105 29.765 29.762 -0.170 0.000 1.395 323 H HN 0.525 nan 8.280 nan 0.000 0.530 324 E N 0.219 120.438 120.200 0.031 0.000 2.106 324 E HA -0.135 4.208 4.350 -0.011 0.000 0.192 324 E C 1.848 178.411 176.600 -0.062 0.000 0.984 324 E CA 0.975 57.398 56.400 0.037 0.000 0.806 324 E CB 0.071 29.810 29.700 0.065 0.000 0.750 324 E HN 0.503 nan 8.360 nan 0.000 0.458 325 I N 0.708 121.211 120.570 -0.111 0.000 2.233 325 I HA -0.235 3.929 4.170 -0.011 0.000 0.243 325 I C 2.294 178.304 176.117 -0.179 0.000 1.093 325 I CA 0.811 62.035 61.300 -0.128 0.000 1.380 325 I CB -0.141 37.790 38.000 -0.116 0.000 1.067 325 I HN 0.082 nan 8.210 nan 0.000 0.413 326 I N -0.015 120.392 120.570 -0.271 0.000 2.151 326 I HA -0.349 3.814 4.170 -0.011 0.000 0.243 326 I C 2.396 178.357 176.117 -0.260 0.000 1.080 326 I CA 1.777 62.880 61.300 -0.328 0.000 1.339 326 I CB -0.410 37.290 38.000 -0.499 0.000 1.039 326 I HN 0.188 nan 8.210 nan 0.000 0.409 327 Y N 0.549 120.762 120.300 -0.146 0.000 2.314 327 Y HA -0.153 4.392 4.550 -0.009 0.000 0.293 327 Y C 2.817 178.610 175.900 -0.178 0.000 1.129 327 Y CA 1.069 59.045 58.100 -0.206 0.000 1.201 327 Y CB -1.390 36.874 38.460 -0.326 0.000 0.999 327 Y HN 0.136 nan 8.280 nan 0.000 0.541 328 T N -0.158 114.372 114.554 -0.040 0.000 2.737 328 T HA -0.173 4.171 4.350 -0.011 0.000 0.265 328 T C 1.985 176.646 174.700 -0.066 0.000 1.038 328 T CA 1.563 63.605 62.100 -0.097 0.000 1.144 328 T CB -0.308 68.553 68.868 -0.012 0.000 0.866 328 T HN 0.259 nan 8.240 nan 0.000 0.434 329 M N 0.401 119.963 119.600 -0.064 0.000 2.319 329 M HA 0.073 4.547 4.480 -0.011 0.000 0.265 329 M C 2.185 178.465 176.300 -0.033 0.000 1.068 329 M CA 0.749 56.008 55.300 -0.069 0.000 1.118 329 M CB -0.403 32.065 32.600 -0.219 0.000 1.395 329 M HN 0.142 nan 8.290 nan 0.000 0.435 330 L N 0.964 122.171 121.223 -0.027 0.000 2.079 330 L HA -0.102 4.232 4.340 -0.011 0.000 0.210 330 L C 2.532 179.408 176.870 0.009 0.000 1.081 330 L CA 1.910 56.740 54.840 -0.016 0.000 0.752 330 L CB -0.686 41.376 42.059 0.004 0.000 0.896 330 L HN 0.212 nan 8.230 nan 0.000 0.433 331 A N -1.636 121.219 122.820 0.058 0.000 1.972 331 A HA -0.186 4.127 4.320 -0.011 0.000 0.219 331 A C 2.377 180.037 177.584 0.126 0.000 1.169 331 A CA 1.849 53.948 52.037 0.103 0.000 0.635 331 A CB -0.833 18.260 19.000 0.154 0.000 0.810 331 A HN 0.519 nan 8.150 nan 0.000 0.446 332 S N -0.269 115.504 115.700 0.122 0.000 2.419 332 S HA -0.021 4.443 4.470 -0.011 0.000 0.233 332 S C 1.354 176.016 174.600 0.104 0.000 1.016 332 S CA 1.185 59.459 58.200 0.124 0.000 0.974 332 S CB -0.294 62.974 63.200 0.114 0.000 0.786 332 S HN 0.565 nan 8.310 nan 0.000 0.492 333 L N -0.009 121.264 121.223 0.083 0.000 2.628 333 L HA 0.339 4.672 4.340 -0.011 0.000 0.229 333 L C 0.242 177.192 176.870 0.134 0.000 1.137 333 L CA 0.068 54.966 54.840 0.097 0.000 0.909 333 L CB -0.352 41.745 42.059 0.062 0.000 1.137 333 L HN 0.231 nan 8.230 nan 0.000 0.470 334 M N 0.538 120.217 119.600 0.130 0.000 2.598 334 M HA 0.351 4.825 4.480 -0.011 0.000 0.317 334 M C -0.614 175.833 176.300 0.246 0.000 1.179 334 M CA -0.547 54.869 55.300 0.193 0.000 0.936 334 M CB 2.151 34.806 32.600 0.091 0.000 1.713 334 M HN 0.054 nan 8.290 nan 0.000 0.460 335 N N 0.239 119.140 118.700 0.336 0.000 3.038 335 N HA 0.347 5.081 4.740 -0.011 0.000 0.307 335 N C -0.410 175.261 175.510 0.269 0.000 1.441 335 N CA -1.067 52.136 53.050 0.255 0.000 0.772 335 N CB 0.413 39.033 38.487 0.221 0.000 1.651 335 N HN 0.602 nan 8.380 nan 0.000 0.593 336 K N -1.618 118.876 120.400 0.157 0.000 2.515 336 K HA 0.025 4.339 4.320 -0.011 0.000 0.196 336 K C -0.518 176.073 176.600 -0.016 0.000 1.038 336 K CA 1.163 57.495 56.287 0.074 0.000 0.967 336 K CB -0.112 32.409 32.500 0.035 0.000 0.780 336 K HN 0.409 nan 8.250 nan 0.000 0.483 337 D N 0.255 120.713 120.400 0.098 0.000 2.454 337 D HA 0.152 4.786 4.640 -0.011 0.000 0.214 337 D C 0.722 177.072 176.300 0.082 0.000 1.088 337 D CA 0.670 54.716 54.000 0.077 0.000 0.855 337 D CB 1.278 42.196 40.800 0.197 0.000 1.025 337 D HN 0.405 nan 8.370 nan 0.000 0.502 338 G N -0.054 108.900 108.800 0.258 0.000 2.340 338 G HA2 0.389 4.343 3.960 -0.011 0.000 0.299 338 G HA3 0.389 4.343 3.960 -0.011 0.000 0.299 338 G C -2.110 172.799 174.900 0.014 0.000 1.291 338 G CA -0.330 44.721 45.100 -0.081 0.000 0.841 338 G HN 0.030 nan 8.290 nan 0.000 0.500 339 V N 0.208 119.905 119.914 -0.362 0.000 2.709 339 V HA 0.732 4.845 4.120 -0.011 0.000 0.308 339 V C -0.355 175.681 176.094 -0.096 0.000 1.062 339 V CA -0.877 61.355 62.300 -0.114 0.000 0.901 339 V CB 1.434 33.170 31.823 -0.144 0.000 1.003 339 V HN 0.788 nan 8.190 nan 0.000 0.425 340 L N 6.916 128.231 121.223 0.154 0.000 2.439 340 L HA 0.511 4.844 4.340 -0.011 0.000 0.269 340 L C 0.149 177.084 176.870 0.107 0.000 1.179 340 L CA 0.077 55.045 54.840 0.215 0.000 0.828 340 L CB 0.966 43.157 42.059 0.219 0.000 1.106 340 L HN 0.736 nan 8.230 nan 0.000 0.467 341 I N -2.226 118.415 120.570 0.118 0.000 3.174 341 I HA 0.509 4.673 4.170 -0.011 0.000 0.313 341 I C -0.120 176.049 176.117 0.088 0.000 1.155 341 I CA -0.978 60.376 61.300 0.089 0.000 0.977 341 I CB 2.113 40.169 38.000 0.094 0.000 1.248 341 I HN 0.551 nan 8.210 nan 0.000 0.453 342 S N 2.318 118.058 115.700 0.067 0.000 3.310 342 S HA -0.160 4.304 4.470 -0.011 0.000 0.381 342 S C 0.330 174.958 174.600 0.046 0.000 0.908 342 S CA 1.252 59.482 58.200 0.050 0.000 1.333 342 S CB -1.435 61.795 63.200 0.050 0.000 0.931 342 S HN 0.996 nan 8.310 nan 0.000 0.570 343 E N -1.181 119.042 120.200 0.039 0.000 2.735 343 E HA -0.207 4.137 4.350 -0.011 0.000 0.261 343 E C 1.047 177.677 176.600 0.049 0.000 1.137 343 E CA 2.056 58.477 56.400 0.034 0.000 0.754 343 E CB -1.857 27.853 29.700 0.017 0.000 1.352 343 E HN 1.896 nan 8.360 nan 0.000 0.430 344 G N -0.893 107.950 108.800 0.073 0.000 2.136 344 G HA2 -0.419 3.534 3.960 -0.011 0.000 0.242 344 G HA3 -0.419 3.534 3.960 -0.011 0.000 0.242 344 G C 0.685 175.646 174.900 0.102 0.000 0.989 344 G CA 0.464 45.621 45.100 0.096 0.000 0.682 344 G HN 0.416 nan 8.290 nan 0.000 0.522 345 Q N -0.539 119.317 119.800 0.094 0.000 2.331 345 Q HA 0.315 4.648 4.340 -0.011 0.000 0.203 345 Q C 1.508 177.607 176.000 0.165 0.000 0.944 345 Q CA 0.896 56.758 55.803 0.099 0.000 0.892 345 Q CB 0.409 29.183 28.738 0.060 0.000 0.983 345 Q HN 0.688 nan 8.270 nan 0.000 0.482 346 G N -0.303 108.610 108.800 0.189 0.000 2.680 346 G HA2 0.522 4.475 3.960 -0.011 0.000 0.290 346 G HA3 0.522 4.475 3.960 -0.011 0.000 0.290 346 G C -2.041 173.034 174.900 0.292 0.000 1.355 346 G CA -0.545 44.710 45.100 0.257 0.000 0.903 346 G HN 0.085 nan 8.290 nan 0.000 0.474 347 F N 1.147 121.165 119.950 0.114 0.000 2.612 347 F HA 0.642 5.162 4.527 -0.013 0.000 0.332 347 F C -0.323 175.554 175.800 0.128 0.000 1.167 347 F CA -1.026 57.037 58.000 0.105 0.000 0.970 347 F CB 1.986 41.027 39.000 0.067 0.000 1.234 347 F HN 0.394 nan 8.300 nan 0.000 0.453 348 M N 6.333 125.776 119.600 -0.260 0.000 2.157 348 M HA 0.307 4.780 4.480 -0.011 0.000 0.354 348 M C -0.033 176.118 176.300 -0.248 0.000 1.170 348 M CA -0.502 54.748 55.300 -0.082 0.000 1.060 348 M CB 1.208 33.863 32.600 0.093 0.000 1.615 348 M HN 0.780 nan 8.290 nan 0.000 0.460 349 T N 1.236 115.782 114.554 -0.013 0.000 2.918 349 T HA 0.189 4.533 4.350 -0.011 0.000 0.302 349 T C 0.932 175.666 174.700 0.058 0.000 1.045 349 T CA -0.420 61.691 62.100 0.018 0.000 1.114 349 T CB 1.085 70.051 68.868 0.164 0.000 0.965 349 T HN 0.932 nan 8.240 nan 0.000 0.540 350 R N 0.990 121.421 120.500 -0.115 0.000 2.096 350 R HA -0.121 4.213 4.340 -0.011 0.000 0.235 350 R C 2.315 178.552 176.300 -0.105 0.000 1.127 350 R CA 1.750 57.654 56.100 -0.326 0.000 0.968 350 R CB -0.284 29.448 30.300 -0.947 0.000 0.861 350 R HN 0.958 nan 8.270 nan 0.000 0.440 351 E N -0.485 119.702 120.200 -0.022 0.000 2.110 351 E HA -0.229 4.115 4.350 -0.011 0.000 0.193 351 E C 1.636 178.328 176.600 0.154 0.000 0.988 351 E CA 1.161 57.592 56.400 0.052 0.000 0.804 351 E CB -0.190 29.554 29.700 0.074 0.000 0.745 351 E HN 0.367 nan 8.360 nan 0.000 0.458 352 F N 1.268 121.246 119.950 0.046 0.000 2.113 352 F HA -0.080 4.440 4.527 -0.011 0.000 0.297 352 F C 1.868 177.724 175.800 0.093 0.000 1.103 352 F CA 1.182 59.224 58.000 0.070 0.000 1.248 352 F CB -0.386 38.659 39.000 0.075 0.000 0.999 352 F HN -0.004 nan 8.300 nan 0.000 0.475 353 L N 0.237 121.437 121.223 -0.039 0.000 2.083 353 L HA -0.220 4.113 4.340 -0.011 0.000 0.209 353 L C 2.520 179.392 176.870 0.003 0.000 1.083 353 L CA 1.700 56.502 54.840 -0.064 0.000 0.752 353 L CB -0.697 41.418 42.059 0.093 0.000 0.899 353 L HN 0.079 nan 8.230 nan 0.000 0.433 354 K N -0.090 120.323 120.400 0.022 0.000 2.283 354 K HA -0.128 4.185 4.320 -0.011 0.000 0.202 354 K C 2.100 178.718 176.600 0.030 0.000 1.048 354 K CA 1.284 57.591 56.287 0.033 0.000 0.948 354 K CB 0.090 32.596 32.500 0.009 0.000 0.742 354 K HN 0.353 nan 8.250 nan 0.000 0.458 355 S N 0.038 115.746 115.700 0.012 0.000 2.528 355 S HA 0.104 4.567 4.470 -0.011 0.000 0.219 355 S C 0.763 175.364 174.600 0.002 0.000 0.985 355 S CA -0.434 57.782 58.200 0.027 0.000 0.914 355 S CB -0.329 62.920 63.200 0.081 0.000 0.776 355 S HN 0.134 nan 8.310 nan 0.000 0.526 356 L N 2.850 124.046 121.223 -0.044 0.000 2.536 356 L HA 0.024 4.357 4.340 -0.011 0.000 0.294 356 L C 1.823 178.724 176.870 0.051 0.000 1.257 356 L CA -0.229 54.598 54.840 -0.022 0.000 0.850 356 L CB 0.209 42.275 42.059 0.012 0.000 1.105 356 L HN 0.469 nan 8.230 nan 0.000 0.517 357 R N 2.821 123.363 120.500 0.070 0.000 0.631 357 R HA -0.052 4.281 4.340 -0.011 0.000 0.045 357 R C 1.241 177.571 176.300 0.049 0.000 0.423 357 R CA 0.059 56.200 56.100 0.069 0.000 2.169 357 R CB -0.256 30.090 30.300 0.077 0.000 0.471 357 R HN 0.357 nan 8.270 nan 0.000 0.808 358 K N 0.514 120.930 120.400 0.027 0.000 2.073 358 K HA -0.131 4.182 4.320 -0.011 0.000 0.229 358 K C -0.234 176.278 176.600 -0.146 0.000 0.937 358 K CA 1.869 58.119 56.287 -0.062 0.000 1.071 358 K CB -1.610 30.836 32.500 -0.090 0.000 0.679 358 K HN 0.603 nan 8.250 nan 0.000 0.575 359 P HA 0.064 nan 4.420 nan 0.000 0.245 359 P C 1.160 178.246 177.300 -0.357 0.000 1.203 359 P CA 0.689 63.558 63.100 -0.385 0.000 0.792 359 P CB 0.107 31.492 31.700 -0.525 0.000 0.997 360 F N 1.134 120.992 119.950 -0.152 0.000 2.502 360 F HA 0.114 4.633 4.527 -0.012 0.000 0.298 360 F C 2.542 178.387 175.800 0.076 0.000 1.111 360 F CA 1.148 59.046 58.000 -0.169 0.000 1.445 360 F CB -1.563 37.258 39.000 -0.299 0.000 1.081 360 F HN -0.022 nan 8.300 nan 0.000 0.558 361 G N 0.301 109.206 108.800 0.174 0.000 2.479 361 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.220 361 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.220 361 G C 0.635 175.629 174.900 0.157 0.000 1.115 361 G CA 1.330 46.516 45.100 0.143 0.000 0.757 361 G HN 0.476 nan 8.290 nan 0.000 0.560 362 D N -0.775 119.722 120.400 0.162 0.000 2.571 362 D HA 0.101 4.735 4.640 -0.011 0.000 0.239 362 D C 1.254 177.653 176.300 0.165 0.000 1.267 362 D CA -0.808 53.264 54.000 0.121 0.000 0.823 362 D CB -0.653 40.177 40.800 0.050 0.000 1.056 362 D HN 0.343 nan 8.370 nan 0.000 0.494 363 F N -0.412 119.570 119.950 0.055 0.000 2.558 363 F HA 0.294 4.816 4.527 -0.008 0.000 0.298 363 F C 1.379 177.249 175.800 0.117 0.000 1.119 363 F CA 0.417 58.476 58.000 0.098 0.000 1.451 363 F CB -0.076 39.015 39.000 0.151 0.000 1.091 363 F HN -0.100 nan 8.300 nan 0.000 0.563 364 M N -0.027 119.195 119.600 -0.631 0.000 2.571 364 M HA 0.120 4.593 4.480 -0.011 0.000 0.259 364 M C 1.853 178.093 176.300 -0.099 0.000 1.205 364 M CA 0.504 55.462 55.300 -0.570 0.000 1.138 364 M CB -0.564 31.663 32.600 -0.620 0.000 1.329 364 M HN 0.140 nan 8.290 nan 0.000 0.503 365 E N 1.249 121.464 120.200 0.024 0.000 2.130 365 E HA -0.143 4.200 4.350 -0.011 0.000 0.196 365 E C -1.000 175.654 176.600 0.090 0.000 0.998 365 E CA 1.796 58.267 56.400 0.119 0.000 0.806 365 E CB -1.194 28.543 29.700 0.060 0.000 0.738 365 E HN 0.237 nan 8.360 nan 0.000 0.459 366 P HA -0.070 nan 4.420 nan 0.000 0.219 366 P C 0.752 178.035 177.300 -0.027 0.000 1.150 366 P CA 1.471 64.563 63.100 -0.014 0.000 0.814 366 P CB 0.139 31.802 31.700 -0.063 0.000 0.787 367 K N -1.464 118.860 120.400 -0.127 0.000 2.097 367 K HA -0.057 4.256 4.320 -0.011 0.000 0.205 367 K C 1.726 178.312 176.600 -0.022 0.000 1.050 367 K CA 1.285 57.468 56.287 -0.173 0.000 0.938 367 K CB -1.118 31.181 32.500 -0.334 0.000 0.718 367 K HN 0.064 nan 8.250 nan 0.000 0.442 368 F N 1.673 121.617 119.950 -0.011 0.000 2.102 368 F HA -0.131 4.386 4.527 -0.016 0.000 0.298 368 F C 1.990 177.817 175.800 0.044 0.000 1.105 368 F CA 1.394 59.405 58.000 0.017 0.000 1.239 368 F CB -0.272 38.720 39.000 -0.014 0.000 0.991 368 F HN 0.113 nan 8.300 nan 0.000 0.474 369 E N -0.810 119.535 120.200 0.242 0.000 2.085 369 E HA -0.265 4.079 4.350 -0.011 0.000 0.194 369 E C 2.079 178.771 176.600 0.154 0.000 0.994 369 E CA 1.508 58.002 56.400 0.156 0.000 0.801 369 E CB -0.468 29.299 29.700 0.112 0.000 0.743 369 E HN 0.450 nan 8.360 nan 0.000 0.453 370 F N 1.397 121.364 119.950 0.028 0.000 2.146 370 F HA -0.089 4.435 4.527 -0.005 0.000 0.298 370 F C 2.184 178.034 175.800 0.082 0.000 1.096 370 F CA 1.295 59.311 58.000 0.027 0.000 1.275 370 F CB -0.272 38.702 39.000 -0.045 0.000 1.008 370 F HN -0.069 nan 8.300 nan 0.000 0.480 371 A N 0.168 123.032 122.820 0.073 0.000 1.940 371 A HA -0.128 4.185 4.320 -0.011 0.000 0.219 371 A C 2.325 179.915 177.584 0.009 0.000 1.176 371 A CA 1.914 53.959 52.037 0.014 0.000 0.631 371 A CB -1.442 17.624 19.000 0.111 0.000 0.814 371 A HN 0.312 nan 8.150 nan 0.000 0.446 372 V N 0.248 120.191 119.914 0.049 0.000 2.287 372 V HA -0.319 3.795 4.120 -0.011 0.000 0.248 372 V C 2.503 178.578 176.094 -0.031 0.000 1.053 372 V CA 2.564 64.885 62.300 0.035 0.000 1.027 372 V CB -0.630 31.225 31.823 0.052 0.000 0.646 372 V HN 0.626 nan 8.190 nan 0.000 0.447 373 K N -1.033 119.324 120.400 -0.072 0.000 2.062 373 K HA -0.113 4.200 4.320 -0.011 0.000 0.205 373 K C 2.113 178.611 176.600 -0.169 0.000 1.051 373 K CA 1.473 57.697 56.287 -0.104 0.000 0.941 373 K CB -0.353 32.096 32.500 -0.084 0.000 0.719 373 K HN 0.382 nan 8.250 nan 0.000 0.440 374 F N 3.177 122.854 119.950 -0.455 0.000 2.102 374 F HA -0.186 4.332 4.527 -0.014 0.000 0.298 374 F C 1.712 177.347 175.800 -0.275 0.000 1.105 374 F CA 1.489 59.195 58.000 -0.490 0.000 1.239 374 F CB -0.217 38.287 39.000 -0.827 0.000 0.991 374 F HN 0.012 nan 8.300 nan 0.000 0.474 375 N N 0.649 119.292 118.700 -0.096 0.000 2.443 375 N HA -0.120 4.614 4.740 -0.011 0.000 0.184 375 N C 1.808 177.217 175.510 -0.167 0.000 1.037 375 N CA 1.036 54.022 53.050 -0.107 0.000 0.896 375 N CB -0.627 37.866 38.487 0.011 0.000 0.959 375 N HN 0.403 nan 8.380 nan 0.000 0.442 376 A N 0.407 123.124 122.820 -0.172 0.000 2.178 376 A HA -0.007 4.306 4.320 -0.011 0.000 0.218 376 A C 2.000 179.459 177.584 -0.209 0.000 1.157 376 A CA 0.614 52.560 52.037 -0.152 0.000 0.689 376 A CB -0.406 18.521 19.000 -0.121 0.000 0.787 376 A HN 0.246 nan 8.150 nan 0.000 0.465 377 L N -0.981 120.042 121.223 -0.334 0.000 2.558 377 L HA 0.060 4.394 4.340 -0.011 0.000 0.225 377 L C 0.093 176.745 176.870 -0.363 0.000 1.128 377 L CA 0.118 54.728 54.840 -0.383 0.000 0.868 377 L CB -0.520 41.212 42.059 -0.545 0.000 1.006 377 L HN 0.430 nan 8.230 nan 0.000 0.454 378 E N 0.633 120.671 120.200 -0.269 0.000 2.269 378 E HA -0.218 4.125 4.350 -0.011 0.000 0.223 378 E C -0.477 176.057 176.600 -0.111 0.000 1.244 378 E CA -0.030 56.282 56.400 -0.146 0.000 0.713 378 E CB -1.511 28.156 29.700 -0.054 0.000 1.178 378 E HN 0.230 nan 8.360 nan 0.000 0.370 379 L N 1.137 122.234 121.223 -0.211 0.000 2.466 379 L HA 0.244 4.577 4.340 -0.011 0.000 0.257 379 L C 0.909 177.784 176.870 0.010 0.000 1.189 379 L CA 0.409 55.183 54.840 -0.110 0.000 0.813 379 L CB 0.315 42.246 42.059 -0.213 0.000 1.118 379 L HN 0.167 nan 8.230 nan 0.000 0.471 380 D N -2.155 118.278 120.400 0.055 0.000 2.553 380 D HA 0.224 4.858 4.640 -0.011 0.000 0.249 380 D C 0.217 176.530 176.300 0.020 0.000 1.062 380 D CA -0.607 53.418 54.000 0.043 0.000 1.085 380 D CB 0.479 41.292 40.800 0.021 0.000 1.350 380 D HN 0.396 nan 8.370 nan 0.000 0.575 381 D N -0.460 119.964 120.400 0.040 0.000 2.158 381 D HA -0.180 4.454 4.640 -0.011 0.000 0.197 381 D C 1.847 178.036 176.300 -0.186 0.000 0.995 381 D CA 2.068 56.031 54.000 -0.061 0.000 0.846 381 D CB -0.162 40.765 40.800 0.212 0.000 0.941 381 D HN 0.502 nan 8.370 nan 0.000 0.456 382 S N 0.622 116.281 115.700 -0.068 0.000 2.406 382 S HA -0.117 4.346 4.470 -0.011 0.000 0.228 382 S C 1.489 176.072 174.600 -0.029 0.000 1.020 382 S CA 0.730 58.882 58.200 -0.080 0.000 0.965 382 S CB 0.026 63.060 63.200 -0.276 0.000 0.798 382 S HN 0.085 nan 8.310 nan 0.000 0.488 383 D N 2.149 122.543 120.400 -0.009 0.000 2.103 383 D HA 0.057 4.691 4.640 -0.011 0.000 0.199 383 D C 2.071 178.421 176.300 0.084 0.000 0.978 383 D CA 0.893 54.924 54.000 0.052 0.000 0.829 383 D CB -0.447 40.384 40.800 0.052 0.000 0.981 383 D HN 0.342 nan 8.370 nan 0.000 0.464 384 L N 1.051 122.294 121.223 0.034 0.000 2.042 384 L HA -0.179 4.154 4.340 -0.011 0.000 0.210 384 L C 2.624 179.532 176.870 0.063 0.000 1.076 384 L CA 1.162 56.068 54.840 0.110 0.000 0.749 384 L CB -0.512 41.591 42.059 0.073 0.000 0.893 384 L HN -0.026 nan 8.230 nan 0.000 0.432 385 A N 0.427 123.110 122.820 -0.228 0.000 1.948 385 A HA -0.209 4.105 4.320 -0.011 0.000 0.220 385 A C 2.178 179.916 177.584 0.257 0.000 1.177 385 A CA 1.810 53.804 52.037 -0.072 0.000 0.636 385 A CB -0.671 18.258 19.000 -0.118 0.000 0.815 385 A HN 0.429 nan 8.150 nan 0.000 0.449 386 I N -2.376 118.326 120.570 0.220 0.000 2.286 386 I HA -0.135 4.028 4.170 -0.011 0.000 0.245 386 I C 2.360 178.658 176.117 0.301 0.000 1.104 386 I CA 1.247 62.703 61.300 0.259 0.000 1.397 386 I CB -0.510 37.621 38.000 0.218 0.000 1.072 386 I HN 0.374 nan 8.210 nan 0.000 0.417 387 F N 2.275 122.320 119.950 0.160 0.000 2.095 387 F HA -0.203 4.321 4.527 -0.006 0.000 0.298 387 F C 2.304 178.207 175.800 0.171 0.000 1.104 387 F CA 1.514 59.613 58.000 0.166 0.000 1.232 387 F CB -0.359 38.746 39.000 0.175 0.000 0.987 387 F HN -0.110 nan 8.300 nan 0.000 0.475 388 I N 0.153 120.796 120.570 0.122 0.000 2.163 388 I HA -0.354 3.810 4.170 -0.011 0.000 0.243 388 I C 2.684 178.842 176.117 0.069 0.000 1.085 388 I CA 1.336 62.648 61.300 0.019 0.000 1.347 388 I CB -0.945 37.139 38.000 0.139 0.000 1.044 388 I HN 0.247 nan 8.210 nan 0.000 0.408 389 A N 0.244 123.201 122.820 0.227 0.000 1.908 389 A HA -0.169 4.145 4.320 -0.011 0.000 0.218 389 A C 2.433 180.045 177.584 0.048 0.000 1.181 389 A CA 1.737 53.865 52.037 0.152 0.000 0.627 389 A CB -0.991 18.110 19.000 0.168 0.000 0.818 389 A HN 0.254 nan 8.150 nan 0.000 0.445 390 V N 0.306 120.240 119.914 0.033 0.000 2.332 390 V HA -0.295 3.819 4.120 -0.011 0.000 0.248 390 V C 2.423 178.471 176.094 -0.075 0.000 1.055 390 V CA 2.120 64.425 62.300 0.008 0.000 1.038 390 V CB -0.625 31.230 31.823 0.053 0.000 0.651 390 V HN 0.588 nan 8.190 nan 0.000 0.450 391 I N -0.537 119.907 120.570 -0.209 0.000 2.179 391 I HA -0.256 3.907 4.170 -0.011 0.000 0.242 391 I C 2.295 178.373 176.117 -0.065 0.000 1.088 391 I CA 1.809 62.993 61.300 -0.193 0.000 1.357 391 I CB -0.366 37.454 38.000 -0.299 0.000 1.051 391 I HN 0.235 nan 8.210 nan 0.000 0.409 392 I N 0.568 121.113 120.570 -0.042 0.000 2.163 392 I HA -0.258 3.906 4.170 -0.011 0.000 0.243 392 I C 1.247 177.390 176.117 0.043 0.000 1.085 392 I CA 1.067 62.361 61.300 -0.010 0.000 1.347 392 I CB -0.230 37.729 38.000 -0.070 0.000 1.044 392 I HN 0.179 nan 8.210 nan 0.000 0.408 393 L N 2.027 123.277 121.223 0.046 0.000 2.672 393 L HA 0.143 4.477 4.340 -0.011 0.000 0.238 393 L C 0.106 177.011 176.870 0.058 0.000 1.392 393 L CA 0.538 55.429 54.840 0.085 0.000 1.238 393 L CB -1.154 40.959 42.059 0.090 0.000 1.548 393 L HN 0.081 nan 8.230 nan 0.000 0.423 394 S N 0.102 115.829 115.700 0.045 0.000 2.438 394 S HA 0.353 4.816 4.470 -0.011 0.000 0.293 394 S C 1.315 175.926 174.600 0.018 0.000 1.141 394 S CA -0.424 57.791 58.200 0.026 0.000 1.080 394 S CB 1.681 64.890 63.200 0.015 0.000 0.978 394 S HN 0.608 nan 8.310 nan 0.000 0.479 395 G N 1.549 110.359 108.800 0.016 0.000 2.956 395 G HA2 -0.044 3.910 3.960 -0.011 0.000 0.207 395 G HA3 -0.044 3.910 3.960 -0.011 0.000 0.207 395 G C 0.548 175.439 174.900 -0.015 0.000 1.162 395 G CA -0.059 45.044 45.100 0.005 0.000 0.796 395 G HN 0.764 nan 8.290 nan 0.000 0.527 396 D N -0.509 119.875 120.400 -0.026 0.000 2.424 396 D HA 0.078 4.711 4.640 -0.011 0.000 0.220 396 D C 0.616 176.848 176.300 -0.113 0.000 1.150 396 D CA -0.554 53.419 54.000 -0.046 0.000 0.831 396 D CB 0.173 40.961 40.800 -0.019 0.000 0.981 396 D HN -0.130 nan 8.370 nan 0.000 0.500 397 R N 1.569 121.974 120.500 -0.158 0.000 2.491 397 R HA 0.302 4.636 4.340 -0.011 0.000 0.283 397 R C -2.345 173.737 176.300 -0.363 0.000 1.072 397 R CA -1.994 53.883 56.100 -0.372 0.000 1.048 397 R CB -0.553 29.579 30.300 -0.279 0.000 0.983 397 R HN 0.100 nan 8.270 nan 0.000 0.450 398 P HA 0.086 nan 4.420 nan 0.000 0.267 398 P C 0.569 177.800 177.300 -0.116 0.000 1.209 398 P CA 0.667 63.604 63.100 -0.272 0.000 0.763 398 P CB 0.602 32.151 31.700 -0.252 0.000 0.816 399 G N 2.223 110.998 108.800 -0.043 0.000 2.176 399 G HA2 -0.218 3.735 3.960 -0.011 0.000 0.232 399 G HA3 -0.218 3.735 3.960 -0.011 0.000 0.232 399 G C 0.007 174.908 174.900 0.002 0.000 0.986 399 G CA -0.569 44.535 45.100 0.005 0.000 0.643 399 G HN 0.445 nan 8.290 nan 0.000 0.522 400 L N 0.575 121.787 121.223 -0.018 0.000 2.453 400 L HA 0.307 4.640 4.340 -0.011 0.000 0.272 400 L C 2.037 178.900 176.870 -0.012 0.000 1.182 400 L CA -0.337 54.495 54.840 -0.012 0.000 0.858 400 L CB 0.704 42.751 42.059 -0.021 0.000 1.120 400 L HN 0.126 nan 8.230 nan 0.000 0.474 401 L N 2.319 123.535 121.223 -0.012 0.000 2.168 401 L HA 0.060 4.394 4.340 -0.011 0.000 0.203 401 L C 0.332 177.193 176.870 -0.015 0.000 1.078 401 L CA 0.827 55.659 54.840 -0.013 0.000 0.780 401 L CB -0.007 42.042 42.059 -0.016 0.000 0.939 401 L HN 0.669 nan 8.230 nan 0.000 0.451 402 N N -0.816 117.872 118.700 -0.019 0.000 2.626 402 N HA 0.199 4.932 4.740 -0.011 0.000 0.249 402 N C 0.463 175.965 175.510 -0.013 0.000 1.021 402 N CA -0.344 52.696 53.050 -0.017 0.000 0.886 402 N CB 2.351 40.823 38.487 -0.024 0.000 1.149 402 N HN -0.177 nan 8.380 nan 0.000 0.517 403 V N 2.141 122.051 119.914 -0.008 0.000 2.283 403 V HA -0.223 3.891 4.120 -0.011 0.000 0.243 403 V C 2.425 178.521 176.094 0.003 0.000 1.039 403 V CA 1.619 63.917 62.300 -0.003 0.000 1.016 403 V CB -0.282 31.539 31.823 -0.002 0.000 0.650 403 V HN 0.577 nan 8.190 nan 0.000 0.449 404 K N 0.960 121.361 120.400 0.002 0.000 2.066 404 K HA -0.245 4.069 4.320 -0.011 0.000 0.221 404 K C -0.239 176.365 176.600 0.007 0.000 1.056 404 K CA 2.711 59.001 56.287 0.005 0.000 0.950 404 K CB -1.736 30.765 32.500 0.002 0.000 0.726 404 K HN 0.373 nan 8.250 nan 0.000 0.456 405 P HA -0.127 nan 4.420 nan 0.000 0.215 405 P C 1.257 178.565 177.300 0.014 0.000 1.153 405 P CA 1.546 64.647 63.100 0.001 0.000 0.853 405 P CB -0.021 31.671 31.700 -0.014 0.000 0.788 406 I N -0.320 120.259 120.570 0.016 0.000 2.142 406 I HA -0.232 3.931 4.170 -0.011 0.000 0.240 406 I C 2.254 178.397 176.117 0.042 0.000 1.078 406 I CA 1.595 62.917 61.300 0.036 0.000 1.343 406 I CB -0.752 37.268 38.000 0.034 0.000 1.046 406 I HN -0.014 nan 8.210 nan 0.000 0.405 407 E N 0.693 120.913 120.200 0.033 0.000 2.153 407 E HA -0.223 4.121 4.350 -0.011 0.000 0.194 407 E C 1.594 178.218 176.600 0.040 0.000 0.988 407 E CA 1.127 57.549 56.400 0.037 0.000 0.811 407 E CB -0.133 29.584 29.700 0.029 0.000 0.746 407 E HN 0.485 nan 8.360 nan 0.000 0.466 408 D N 0.651 121.071 120.400 0.033 0.000 2.144 408 D HA -0.099 4.535 4.640 -0.011 0.000 0.200 408 D C 1.959 178.283 176.300 0.039 0.000 0.978 408 D CA 0.805 54.825 54.000 0.032 0.000 0.833 408 D CB -0.033 40.780 40.800 0.022 0.000 0.961 408 D HN 0.230 nan 8.370 nan 0.000 0.470 409 I N 0.500 121.097 120.570 0.045 0.000 2.286 409 I HA -0.198 3.965 4.170 -0.011 0.000 0.245 409 I C 2.555 178.710 176.117 0.064 0.000 1.104 409 I CA 0.703 62.035 61.300 0.054 0.000 1.397 409 I CB -0.225 37.815 38.000 0.068 0.000 1.072 409 I HN -0.046 nan 8.210 nan 0.000 0.417 410 Q N 0.883 120.724 119.800 0.068 0.000 2.170 410 Q HA -0.274 4.060 4.340 -0.011 0.000 0.203 410 Q C 1.922 177.974 176.000 0.087 0.000 0.976 410 Q CA 1.676 57.526 55.803 0.077 0.000 0.858 410 Q CB -0.101 28.678 28.738 0.070 0.000 0.907 410 Q HN 0.470 nan 8.270 nan 0.000 0.433 411 D N 0.154 120.599 120.400 0.074 0.000 2.104 411 D HA -0.199 4.434 4.640 -0.011 0.000 0.194 411 D C 1.233 177.579 176.300 0.078 0.000 0.994 411 D CA 1.406 55.452 54.000 0.077 0.000 0.830 411 D CB 0.011 40.845 40.800 0.057 0.000 0.959 411 D HN 0.253 nan 8.370 nan 0.000 0.452 412 N N 0.180 118.919 118.700 0.064 0.000 2.188 412 N HA -0.057 4.676 4.740 -0.011 0.000 0.184 412 N C 2.037 177.591 175.510 0.075 0.000 1.018 412 N CA 0.438 53.522 53.050 0.057 0.000 0.858 412 N CB -0.415 38.098 38.487 0.044 0.000 0.989 412 N HN 0.311 nan 8.380 nan 0.000 0.426 413 L N 0.117 121.395 121.223 0.092 0.000 2.083 413 L HA -0.094 4.239 4.340 -0.011 0.000 0.209 413 L C 2.007 178.971 176.870 0.155 0.000 1.083 413 L CA 0.746 55.656 54.840 0.117 0.000 0.752 413 L CB -0.409 41.720 42.059 0.116 0.000 0.899 413 L HN 0.159 nan 8.230 nan 0.000 0.433 414 L N -0.778 120.551 121.223 0.176 0.000 2.046 414 L HA -0.234 4.099 4.340 -0.011 0.000 0.208 414 L C 2.728 179.699 176.870 0.168 0.000 1.077 414 L CA 1.324 56.330 54.840 0.277 0.000 0.747 414 L CB -0.490 41.756 42.059 0.312 0.000 0.896 414 L HN 0.314 nan 8.230 nan 0.000 0.432 415 Q N -0.349 119.499 119.800 0.079 0.000 2.084 415 Q HA -0.211 4.122 4.340 -0.011 0.000 0.202 415 Q C 2.441 178.429 176.000 -0.020 0.000 0.978 415 Q CA 1.618 57.413 55.803 -0.012 0.000 0.844 415 Q CB -0.297 28.444 28.738 0.004 0.000 0.898 415 Q HN 0.575 nan 8.270 nan 0.000 0.426 416 A N 0.884 123.727 122.820 0.038 0.000 1.902 416 A HA -0.187 4.126 4.320 -0.011 0.000 0.217 416 A C 2.052 179.669 177.584 0.055 0.000 1.181 416 A CA 1.234 53.299 52.037 0.047 0.000 0.623 416 A CB -0.641 18.407 19.000 0.079 0.000 0.818 416 A HN 0.349 nan 8.150 nan 0.000 0.443 417 L N -0.025 121.265 121.223 0.112 0.000 2.017 417 L HA -0.150 4.183 4.340 -0.011 0.000 0.208 417 L C 2.223 179.132 176.870 0.065 0.000 1.073 417 L CA 2.515 57.458 54.840 0.172 0.000 0.745 417 L CB -0.665 41.606 42.059 0.353 0.000 0.894 417 L HN 0.553 nan 8.230 nan 0.000 0.432 418 E N -0.861 119.231 120.200 -0.180 0.000 2.051 418 E HA -0.261 4.083 4.350 -0.011 0.000 0.192 418 E C 2.166 178.642 176.600 -0.206 0.000 0.991 418 E CA 1.558 57.662 56.400 -0.494 0.000 0.799 418 E CB -0.261 28.892 29.700 -0.912 0.000 0.748 418 E HN 0.421 nan 8.360 nan 0.000 0.449 419 L N 1.450 122.592 121.223 -0.134 0.000 2.012 419 L HA -0.250 4.083 4.340 -0.011 0.000 0.210 419 L C 2.486 179.336 176.870 -0.032 0.000 1.073 419 L CA 2.092 56.889 54.840 -0.072 0.000 0.748 419 L CB -0.826 41.205 42.059 -0.047 0.000 0.891 419 L HN 0.094 nan 8.230 nan 0.000 0.431 420 Q N -0.355 119.442 119.800 -0.005 0.000 2.112 420 Q HA -0.219 4.115 4.340 -0.011 0.000 0.206 420 Q C 2.046 178.071 176.000 0.041 0.000 0.987 420 Q CA 2.352 58.167 55.803 0.019 0.000 0.858 420 Q CB -0.609 28.159 28.738 0.050 0.000 0.905 420 Q HN 0.642 nan 8.270 nan 0.000 0.420 421 L N -0.430 120.831 121.223 0.063 0.000 2.156 421 L HA -0.084 4.250 4.340 -0.011 0.000 0.208 421 L C 2.420 179.343 176.870 0.089 0.000 1.095 421 L CA 1.196 56.108 54.840 0.121 0.000 0.770 421 L CB -0.331 41.791 42.059 0.105 0.000 0.914 421 L HN 0.165 nan 8.230 nan 0.000 0.439 422 K N -0.184 120.226 120.400 0.016 0.000 2.057 422 K HA -0.138 4.176 4.320 -0.011 0.000 0.206 422 K C 2.005 178.602 176.600 -0.005 0.000 1.050 422 K CA 1.055 57.342 56.287 -0.000 0.000 0.935 422 K CB -0.063 32.415 32.500 -0.036 0.000 0.715 422 K HN 0.065 nan 8.250 nan 0.000 0.439 423 L N 1.036 122.247 121.223 -0.020 0.000 2.072 423 L HA -0.104 4.230 4.340 -0.011 0.000 0.205 423 L C 1.871 178.698 176.870 -0.073 0.000 1.079 423 L CA 1.581 56.397 54.840 -0.040 0.000 0.752 423 L CB -0.736 41.298 42.059 -0.042 0.000 0.906 423 L HN 0.137 nan 8.230 nan 0.000 0.436 424 N N -1.508 117.139 118.700 -0.088 0.000 2.463 424 N HA -0.089 4.644 4.740 -0.011 0.000 0.181 424 N C 0.124 175.346 175.510 -0.479 0.000 1.078 424 N CA 0.687 53.594 53.050 -0.239 0.000 0.902 424 N CB 0.192 38.558 38.487 -0.202 0.000 0.970 424 N HN 0.325 nan 8.380 nan 0.000 0.451 425 H N -1.190 117.855 119.070 -0.041 0.000 2.712 425 H HA 0.188 4.740 4.556 -0.006 0.000 0.226 425 H C -1.844 173.465 175.328 -0.033 0.000 1.422 425 H CA -0.983 55.041 56.048 -0.040 0.000 1.270 425 H CB 1.300 31.035 29.762 -0.044 0.000 1.891 425 H HN 0.243 nan 8.280 nan 0.000 0.518 426 P HA -0.168 nan 4.420 nan 0.000 0.216 426 P C 0.864 178.178 177.300 0.023 0.000 1.150 426 P CA 1.273 64.384 63.100 0.018 0.000 0.843 426 P CB 0.513 32.208 31.700 -0.008 0.000 0.787 427 E N -0.344 119.871 120.200 0.026 0.000 2.502 427 E HA 0.062 4.405 4.350 -0.011 0.000 0.194 427 E C 0.134 176.746 176.600 0.021 0.000 1.062 427 E CA -0.001 56.409 56.400 0.018 0.000 0.867 427 E CB -0.043 29.663 29.700 0.010 0.000 0.888 427 E HN 0.205 nan 8.360 nan 0.000 0.510 428 S N 1.772 117.495 115.700 0.039 0.000 2.411 428 S HA 0.143 4.607 4.470 -0.011 0.000 0.304 428 S C 0.008 174.609 174.600 0.001 0.000 1.098 428 S CA -0.658 57.547 58.200 0.008 0.000 1.068 428 S CB 0.800 63.991 63.200 -0.015 0.000 1.032 428 S HN 0.149 nan 8.310 nan 0.000 0.511 429 S N 3.301 118.998 115.700 -0.005 0.000 2.562 429 S HA 0.325 4.789 4.470 -0.011 0.000 0.275 429 S C 0.340 174.941 174.600 0.002 0.000 1.281 429 S CA -0.683 57.519 58.200 0.003 0.000 1.045 429 S CB 0.653 63.854 63.200 0.002 0.000 0.962 429 S HN 0.544 nan 8.310 nan 0.000 0.503 430 Q N -0.075 119.739 119.800 0.025 0.000 2.468 430 Q HA -0.194 4.139 4.340 -0.011 0.000 0.256 430 Q C 0.647 176.663 176.000 0.027 0.000 0.984 430 Q CA 0.782 56.609 55.803 0.039 0.000 1.110 430 Q CB -2.090 26.659 28.738 0.019 0.000 1.527 430 Q HN 0.889 nan 8.270 nan 0.000 0.535 431 L N -0.977 120.256 121.223 0.016 0.000 2.042 431 L HA -0.179 4.154 4.340 -0.011 0.000 0.210 431 L C 2.031 178.917 176.870 0.027 0.000 1.076 431 L CA 1.866 56.684 54.840 -0.036 0.000 0.749 431 L CB -0.279 41.728 42.059 -0.086 0.000 0.893 431 L HN 0.346 nan 8.230 nan 0.000 0.432 432 F N 0.753 120.671 119.950 -0.054 0.000 2.065 432 F HA -0.310 4.211 4.527 -0.010 0.000 0.298 432 F C 2.398 178.196 175.800 -0.004 0.000 1.112 432 F CA 1.695 59.683 58.000 -0.020 0.000 1.212 432 F CB -0.676 38.329 39.000 0.008 0.000 0.975 432 F HN 0.111 nan 8.300 nan 0.000 0.476 433 A N 0.060 122.867 122.820 -0.021 0.000 1.902 433 A HA -0.199 4.114 4.320 -0.011 0.000 0.217 433 A C 2.254 179.774 177.584 -0.108 0.000 1.181 433 A CA 1.842 53.808 52.037 -0.118 0.000 0.623 433 A CB -0.687 18.310 19.000 -0.005 0.000 0.818 433 A HN 0.488 nan 8.150 nan 0.000 0.443 434 K N -0.889 119.466 120.400 -0.076 0.000 2.097 434 K HA -0.102 4.212 4.320 -0.011 0.000 0.206 434 K C 1.875 178.412 176.600 -0.105 0.000 1.049 434 K CA 1.315 57.553 56.287 -0.081 0.000 0.933 434 K CB -0.334 32.108 32.500 -0.097 0.000 0.717 434 K HN 0.391 nan 8.250 nan 0.000 0.442 435 L N 1.371 122.500 121.223 -0.158 0.000 2.056 435 L HA -0.084 4.249 4.340 -0.011 0.000 0.207 435 L C 1.791 178.618 176.870 -0.072 0.000 1.078 435 L CA 1.474 56.185 54.840 -0.215 0.000 0.749 435 L CB -0.298 41.582 42.059 -0.298 0.000 0.901 435 L HN 0.119 nan 8.230 nan 0.000 0.433 436 L N -0.874 120.291 121.223 -0.097 0.000 2.141 436 L HA -0.177 4.157 4.340 -0.011 0.000 0.209 436 L C 2.525 179.434 176.870 0.065 0.000 1.094 436 L CA 1.117 55.955 54.840 -0.003 0.000 0.763 436 L CB -0.568 41.363 42.059 -0.213 0.000 0.908 436 L HN 0.378 nan 8.230 nan 0.000 0.437 437 Q N 0.584 120.397 119.800 0.023 0.000 2.226 437 Q HA -0.178 4.156 4.340 -0.011 0.000 0.204 437 Q C 2.003 178.081 176.000 0.130 0.000 0.975 437 Q CA 1.383 57.219 55.803 0.054 0.000 0.866 437 Q CB 0.069 28.821 28.738 0.023 0.000 0.915 437 Q HN 0.150 nan 8.270 nan 0.000 0.440 438 K N -0.243 120.272 120.400 0.190 0.000 2.283 438 K HA -0.041 4.272 4.320 -0.011 0.000 0.202 438 K C 1.789 178.611 176.600 0.370 0.000 1.048 438 K CA 0.997 57.490 56.287 0.344 0.000 0.948 438 K CB -0.224 32.553 32.500 0.462 0.000 0.742 438 K HN 0.416 nan 8.250 nan 0.000 0.458 439 M N 0.732 120.529 119.600 0.329 0.000 2.358 439 M HA -0.131 4.343 4.480 -0.011 0.000 0.264 439 M C 1.951 178.340 176.300 0.148 0.000 1.064 439 M CA 1.746 57.194 55.300 0.247 0.000 1.093 439 M CB -0.444 32.273 32.600 0.194 0.000 1.401 439 M HN 0.225 nan 8.290 nan 0.000 0.440 440 T N -3.368 111.264 114.554 0.129 0.000 3.009 440 T HA -0.032 4.311 4.350 -0.011 0.000 0.258 440 T C 1.131 175.872 174.700 0.069 0.000 1.063 440 T CA 1.086 63.233 62.100 0.080 0.000 1.139 440 T CB -0.265 68.640 68.868 0.061 0.000 0.890 440 T HN 0.201 nan 8.240 nan 0.000 0.471 441 D N 1.666 122.138 120.400 0.121 0.000 2.117 441 D HA 0.057 4.690 4.640 -0.011 0.000 0.198 441 D C 2.059 178.348 176.300 -0.018 0.000 0.982 441 D CA 0.742 54.812 54.000 0.117 0.000 0.828 441 D CB -0.454 40.534 40.800 0.314 0.000 0.967 441 D HN 0.318 nan 8.370 nan 0.000 0.464 442 L N 0.087 121.287 121.223 -0.038 0.000 2.042 442 L HA -0.175 4.159 4.340 -0.011 0.000 0.210 442 L C 2.440 179.272 176.870 -0.063 0.000 1.076 442 L CA 0.858 55.595 54.840 -0.172 0.000 0.749 442 L CB -0.223 41.798 42.059 -0.063 0.000 0.893 442 L HN -0.056 nan 8.230 nan 0.000 0.432 443 R N 0.314 120.808 120.500 -0.010 0.000 2.105 443 R HA -0.231 4.103 4.340 -0.011 0.000 0.239 443 R C 2.249 178.463 176.300 -0.143 0.000 1.135 443 R CA 1.822 57.892 56.100 -0.051 0.000 0.967 443 R CB -0.439 29.844 30.300 -0.027 0.000 0.861 443 R HN 0.463 nan 8.270 nan 0.000 0.442 444 Q N -0.424 119.316 119.800 -0.099 0.000 2.123 444 Q HA -0.011 4.323 4.340 -0.011 0.000 0.199 444 Q C 1.850 177.782 176.000 -0.113 0.000 0.966 444 Q CA 1.549 57.291 55.803 -0.101 0.000 0.845 444 Q CB -0.112 28.592 28.738 -0.057 0.000 0.907 444 Q HN 0.433 nan 8.270 nan 0.000 0.439 445 I N -0.051 120.427 120.570 -0.153 0.000 2.394 445 I HA -0.212 3.952 4.170 -0.011 0.000 0.251 445 I C 1.941 177.977 176.117 -0.135 0.000 1.136 445 I CA 0.552 61.715 61.300 -0.229 0.000 1.425 445 I CB -0.011 37.713 38.000 -0.460 0.000 1.079 445 I HN 0.131 nan 8.210 nan 0.000 0.425 446 V N 0.475 120.377 119.914 -0.021 0.000 2.379 446 V HA -0.247 3.866 4.120 -0.011 0.000 0.245 446 V C 2.727 178.867 176.094 0.075 0.000 1.044 446 V CA 2.377 64.766 62.300 0.148 0.000 1.036 446 V CB -0.923 31.063 31.823 0.272 0.000 0.664 446 V HN 0.616 nan 8.190 nan 0.000 0.453 447 T N -1.212 113.289 114.554 -0.087 0.000 2.867 447 T HA -0.244 4.100 4.350 -0.011 0.000 0.268 447 T C 1.770 176.445 174.700 -0.043 0.000 1.057 447 T CA 1.898 63.942 62.100 -0.092 0.000 1.136 447 T CB -0.250 68.510 68.868 -0.181 0.000 0.874 447 T HN 0.597 nan 8.240 nan 0.000 0.466 448 E N -0.476 119.697 120.200 -0.045 0.000 2.106 448 E HA -0.229 4.115 4.350 -0.011 0.000 0.192 448 E C 2.144 178.732 176.600 -0.021 0.000 0.984 448 E CA 1.097 57.471 56.400 -0.042 0.000 0.806 448 E CB -0.241 29.428 29.700 -0.052 0.000 0.750 448 E HN 0.792 nan 8.360 nan 0.000 0.458 449 H N -0.531 118.503 119.070 -0.059 0.000 2.395 449 H HA -0.019 4.530 4.556 -0.012 0.000 0.299 449 H C 1.880 177.172 175.328 -0.060 0.000 1.070 449 H CA 1.505 57.538 56.048 -0.024 0.000 1.356 449 H CB -0.009 29.789 29.762 0.059 0.000 1.401 449 H HN 0.018 nan 8.280 nan 0.000 0.524 450 V N 0.672 120.553 119.914 -0.056 0.000 2.295 450 V HA -0.293 3.821 4.120 -0.011 0.000 0.246 450 V C 2.251 178.229 176.094 -0.195 0.000 1.049 450 V CA 2.220 64.426 62.300 -0.158 0.000 1.024 450 V CB -0.500 31.326 31.823 0.006 0.000 0.648 450 V HN 0.539 nan 8.190 nan 0.000 0.447 451 Q N -0.884 118.836 119.800 -0.133 0.000 2.135 451 Q HA -0.237 4.097 4.340 -0.011 0.000 0.204 451 Q C 2.234 178.124 176.000 -0.182 0.000 0.981 451 Q CA 1.720 57.445 55.803 -0.129 0.000 0.856 451 Q CB -0.312 28.370 28.738 -0.093 0.000 0.902 451 Q HN 0.530 nan 8.270 nan 0.000 0.425 452 L N 0.171 121.254 121.223 -0.233 0.000 2.141 452 L HA -0.131 4.202 4.340 -0.011 0.000 0.209 452 L C 1.804 178.458 176.870 -0.360 0.000 1.094 452 L CA 1.309 55.978 54.840 -0.284 0.000 0.763 452 L CB -0.325 41.562 42.059 -0.286 0.000 0.908 452 L HN 0.159 nan 8.230 nan 0.000 0.437 453 L N -0.578 120.400 121.223 -0.407 0.000 2.056 453 L HA -0.150 4.183 4.340 -0.011 0.000 0.207 453 L C 2.637 179.355 176.870 -0.254 0.000 1.078 453 L CA 1.536 56.155 54.840 -0.369 0.000 0.749 453 L CB -1.096 40.690 42.059 -0.455 0.000 0.901 453 L HN 0.393 nan 8.230 nan 0.000 0.433 454 Q N -0.828 118.844 119.800 -0.213 0.000 2.061 454 Q HA -0.180 4.153 4.340 -0.011 0.000 0.204 454 Q C 2.319 178.227 176.000 -0.154 0.000 0.984 454 Q CA 1.753 57.467 55.803 -0.149 0.000 0.846 454 Q CB -0.941 27.727 28.738 -0.117 0.000 0.902 454 Q HN 0.362 nan 8.270 nan 0.000 0.421 455 V N 1.760 121.564 119.914 -0.183 0.000 2.252 455 V HA -0.288 3.826 4.120 -0.011 0.000 0.249 455 V C 2.454 178.413 176.094 -0.225 0.000 1.056 455 V CA 1.873 64.058 62.300 -0.191 0.000 1.022 455 V CB -0.701 30.993 31.823 -0.215 0.000 0.641 455 V HN 0.277 nan 8.190 nan 0.000 0.445 456 I N -0.217 120.171 120.570 -0.304 0.000 2.127 456 I HA -0.335 3.829 4.170 -0.011 0.000 0.241 456 I C 2.587 178.600 176.117 -0.172 0.000 1.075 456 I CA 2.213 63.310 61.300 -0.339 0.000 1.334 456 I CB -0.567 37.163 38.000 -0.449 0.000 1.040 456 I HN 0.292 nan 8.210 nan 0.000 0.405 457 K N 1.464 121.788 120.400 -0.127 0.000 2.113 457 K HA -0.229 4.084 4.320 -0.011 0.000 0.208 457 K C 2.032 178.596 176.600 -0.060 0.000 1.047 457 K CA 1.667 57.917 56.287 -0.063 0.000 0.928 457 K CB 0.021 32.486 32.500 -0.059 0.000 0.716 457 K HN 0.260 nan 8.250 nan 0.000 0.446 458 K N -0.734 119.615 120.400 -0.084 0.000 2.243 458 K HA -0.041 4.272 4.320 -0.011 0.000 0.201 458 K C 1.869 178.429 176.600 -0.068 0.000 1.051 458 K CA 1.523 57.768 56.287 -0.069 0.000 0.970 458 K CB 0.273 32.728 32.500 -0.075 0.000 0.755 458 K HN 0.357 nan 8.250 nan 0.000 0.465 459 T N -1.837 112.661 114.554 -0.093 0.000 3.022 459 T HA 0.114 4.457 4.350 -0.011 0.000 0.250 459 T C 0.374 175.040 174.700 -0.056 0.000 1.060 459 T CA -0.159 61.891 62.100 -0.084 0.000 1.013 459 T CB 0.359 69.151 68.868 -0.125 0.000 0.982 459 T HN -0.197 nan 8.240 nan 0.000 0.508 460 E N 2.772 122.947 120.200 -0.042 0.000 2.102 460 E HA 0.269 4.613 4.350 -0.011 0.000 0.263 460 E C 1.242 177.857 176.600 0.026 0.000 0.894 460 E CA -0.104 56.304 56.400 0.014 0.000 0.746 460 E CB 1.598 31.336 29.700 0.062 0.000 1.129 460 E HN 0.491 nan 8.360 nan 0.000 0.416 461 T N -0.043 114.526 114.554 0.026 0.000 2.649 461 T HA -0.258 4.086 4.350 -0.011 0.000 0.268 461 T C 0.784 175.503 174.700 0.032 0.000 1.036 461 T CA 1.809 63.923 62.100 0.023 0.000 1.157 461 T CB -0.072 68.809 68.868 0.022 0.000 0.861 461 T HN 0.390 nan 8.240 nan 0.000 0.445 462 D N 0.224 120.653 120.400 0.048 0.000 2.643 462 D HA 0.242 4.876 4.640 -0.011 0.000 0.244 462 D C 1.448 177.793 176.300 0.075 0.000 1.257 462 D CA -0.337 53.694 54.000 0.052 0.000 0.831 462 D CB -0.261 40.569 40.800 0.049 0.000 1.043 462 D HN 0.276 nan 8.370 nan 0.000 0.488 463 M N 0.879 120.532 119.600 0.089 0.000 4.307 463 M HA -0.296 4.178 4.480 -0.011 0.000 0.296 463 M C -0.000 176.374 176.300 0.123 0.000 0.992 463 M CA 1.988 57.369 55.300 0.136 0.000 1.028 463 M CB -0.742 31.921 32.600 0.104 0.000 1.236 463 M HN 0.214 nan 8.290 nan 0.000 0.682 464 S N 0.029 115.776 115.700 0.079 0.000 3.098 464 S HA -0.116 4.347 4.470 -0.011 0.000 0.805 464 S C -0.827 173.794 174.600 0.036 0.000 0.883 464 S CA -0.188 58.041 58.200 0.047 0.000 1.384 464 S CB -0.625 62.597 63.200 0.037 0.000 1.040 464 S HN 0.432 nan 8.310 nan 0.000 0.525 465 L N 4.715 125.956 121.223 0.029 0.000 2.342 465 L HA 0.566 4.900 4.340 -0.011 0.000 0.271 465 L C 0.468 177.337 176.870 -0.001 0.000 1.008 465 L CA -0.407 54.447 54.840 0.023 0.000 0.818 465 L CB 1.347 43.465 42.059 0.098 0.000 1.296 465 L HN 0.821 nan 8.230 nan 0.000 0.427 466 H N 5.705 124.678 119.070 -0.161 0.000 3.001 466 H HA 0.049 4.599 4.556 -0.010 0.000 0.334 466 H C -1.844 173.421 175.328 -0.105 0.000 1.034 466 H CA -0.668 55.254 56.048 -0.209 0.000 1.420 466 H CB 1.209 30.710 29.762 -0.435 0.000 1.405 466 H HN 0.494 nan 8.280 nan 0.000 0.593 467 P HA -0.258 nan 4.420 nan 0.000 0.215 467 P C 1.812 179.158 177.300 0.076 0.000 1.163 467 P CA 1.087 64.128 63.100 -0.098 0.000 0.894 467 P CB 0.196 31.770 31.700 -0.209 0.000 0.791 468 L N -0.860 120.524 121.223 0.269 0.000 2.127 468 L HA -0.115 4.218 4.340 -0.011 0.000 0.211 468 L C 2.533 179.430 176.870 0.044 0.000 1.089 468 L CA 1.595 56.515 54.840 0.133 0.000 0.757 468 L CB -1.486 40.626 42.059 0.089 0.000 0.899 468 L HN -0.143 nan 8.230 nan 0.000 0.434 469 L N -1.215 120.061 121.223 0.088 0.000 2.072 469 L HA -0.160 4.173 4.340 -0.011 0.000 0.205 469 L C 2.641 179.586 176.870 0.125 0.000 1.079 469 L CA 1.125 55.994 54.840 0.048 0.000 0.752 469 L CB -0.563 41.574 42.059 0.130 0.000 0.906 469 L HN 0.346 nan 8.230 nan 0.000 0.436 470 Q N -0.105 119.784 119.800 0.148 0.000 2.135 470 Q HA -0.286 4.048 4.340 -0.011 0.000 0.204 470 Q C 2.050 178.106 176.000 0.092 0.000 0.981 470 Q CA 1.664 57.556 55.803 0.149 0.000 0.856 470 Q CB -0.157 28.632 28.738 0.084 0.000 0.902 470 Q HN 0.489 nan 8.270 nan 0.000 0.425 471 E N 0.682 120.906 120.200 0.041 0.000 2.085 471 E HA -0.204 4.140 4.350 -0.011 0.000 0.194 471 E C 1.885 178.464 176.600 -0.035 0.000 0.994 471 E CA 0.988 57.389 56.400 0.002 0.000 0.801 471 E CB -0.001 29.694 29.700 -0.009 0.000 0.743 471 E HN 0.343 nan 8.360 nan 0.000 0.453 472 I N -0.298 120.224 120.570 -0.081 0.000 2.286 472 I HA -0.234 3.930 4.170 -0.011 0.000 0.245 472 I C 1.717 177.738 176.117 -0.160 0.000 1.104 472 I CA 0.765 61.959 61.300 -0.176 0.000 1.397 472 I CB -0.140 37.704 38.000 -0.260 0.000 1.072 472 I HN 0.166 nan 8.210 nan 0.000 0.417 473 Y N 1.035 121.347 120.300 0.020 0.000 2.571 473 Y HA -0.031 4.511 4.550 -0.012 0.000 0.294 473 Y C 1.298 177.192 175.900 -0.009 0.000 1.141 473 Y CA 0.336 58.440 58.100 0.007 0.000 1.308 473 Y CB -0.509 37.970 38.460 0.032 0.000 1.002 473 Y HN 0.019 nan 8.280 nan 0.000 0.551 474 K N 1.484 121.955 120.400 0.118 0.000 2.349 474 K HA -0.006 4.307 4.320 -0.011 0.000 0.289 474 K C -0.261 176.363 176.600 0.040 0.000 1.064 474 K CA 0.347 56.678 56.287 0.073 0.000 0.947 474 K CB 0.018 32.547 32.500 0.049 0.000 1.007 474 K HN 0.228 nan 8.250 nan 0.000 0.478 475 D N 1.424 121.860 120.400 0.061 0.000 3.090 475 D HA -0.226 4.407 4.640 -0.011 0.000 0.215 475 D C 0.283 176.636 176.300 0.089 0.000 1.140 475 D CA 0.655 54.696 54.000 0.068 0.000 0.937 475 D CB -1.078 39.754 40.800 0.054 0.000 1.108 475 D HN 0.378 nan 8.370 nan 0.000 0.420 476 L N 0.654 121.921 121.223 0.073 0.000 2.440 476 L HA 0.207 4.540 4.340 -0.011 0.000 0.184 476 L C 0.779 177.844 176.870 0.324 0.000 1.111 476 L CA 0.223 55.098 54.840 0.058 0.000 0.910 476 L CB 0.030 42.123 42.059 0.057 0.000 1.455 476 L HN 0.128 nan 8.230 nan 0.000 0.523 477 Y N 0.000 120.469 120.300 0.282 0.000 2.660 477 Y HA 0.000 4.544 4.550 -0.009 0.000 0.201 477 Y CA 0.000 58.240 58.100 0.233 0.000 1.940 477 Y CB 0.000 38.627 38.460 0.278 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758