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 1zgy_1_A 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 0.000 177.300 177.300 -0.000 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 -0.002 0.000 0.726 207 E N -0.372 119.828 120.200 -0.000 0.000 2.478 207 E HA 0.054 4.409 4.350 0.007 0.000 0.194 207 E C 1.097 177.698 176.600 0.001 0.000 1.045 207 E CA 0.526 56.927 56.400 0.002 0.000 0.868 207 E CB -0.109 29.592 29.700 0.002 0.000 0.885 207 E HN 0.251 nan 8.360 nan 0.000 0.505 208 S N 1.598 117.297 115.700 -0.002 0.000 2.368 208 S HA -0.127 4.347 4.470 0.007 0.000 0.225 208 S C 2.208 176.809 174.600 0.000 0.000 1.030 208 S CA 1.084 59.281 58.200 -0.004 0.000 0.999 208 S CB -0.161 63.033 63.200 -0.009 0.000 0.844 208 S HN 0.487 nan 8.310 nan 0.000 0.459 209 A N 1.993 124.814 122.820 0.001 0.000 1.902 209 A HA -0.172 4.152 4.320 0.007 0.000 0.217 209 A C 1.809 179.400 177.584 0.010 0.000 1.181 209 A CA 1.724 53.764 52.037 0.005 0.000 0.623 209 A CB -0.660 18.342 19.000 0.004 0.000 0.818 209 A HN 0.350 nan 8.150 nan 0.000 0.443 210 D N 0.066 120.471 120.400 0.009 0.000 2.144 210 D HA -0.107 4.537 4.640 0.007 0.000 0.199 210 D C 1.929 178.242 176.300 0.021 0.000 0.984 210 D CA 0.955 54.963 54.000 0.013 0.000 0.834 210 D CB -0.309 40.496 40.800 0.008 0.000 0.955 210 D HN 0.466 nan 8.370 nan 0.000 0.465 211 L N 0.483 121.718 121.223 0.019 0.000 2.083 211 L HA -0.129 4.215 4.340 0.007 0.000 0.209 211 L C 2.453 179.344 176.870 0.034 0.000 1.083 211 L CA 0.847 55.703 54.840 0.026 0.000 0.752 211 L CB -0.187 41.880 42.059 0.013 0.000 0.899 211 L HN -0.067 nan 8.230 nan 0.000 0.433 212 R N 0.124 120.639 120.500 0.025 0.000 2.115 212 R HA 0.001 4.345 4.340 0.007 0.000 0.226 212 R C 2.278 178.607 176.300 0.048 0.000 1.100 212 R CA 1.265 57.382 56.100 0.028 0.000 0.980 212 R CB -0.880 29.427 30.300 0.012 0.000 0.875 212 R HN 0.310 nan 8.270 nan 0.000 0.445 213 A N 1.255 124.104 122.820 0.048 0.000 1.930 213 A HA -0.114 4.210 4.320 0.007 0.000 0.217 213 A C 2.149 179.795 177.584 0.103 0.000 1.175 213 A CA 0.968 53.044 52.037 0.065 0.000 0.627 213 A CB -0.419 18.605 19.000 0.041 0.000 0.815 213 A HN 0.204 nan 8.150 nan 0.000 0.443 214 L N -0.140 121.137 121.223 0.091 0.000 2.027 214 L HA -0.007 4.338 4.340 0.007 0.000 0.206 214 L C 2.630 179.604 176.870 0.174 0.000 1.074 214 L CA 2.220 57.137 54.840 0.128 0.000 0.745 214 L CB -0.963 41.150 42.059 0.091 0.000 0.898 214 L HN 0.318 nan 8.230 nan 0.000 0.433 215 A N -0.521 122.377 122.820 0.130 0.000 1.908 215 A HA -0.278 4.047 4.320 0.007 0.000 0.218 215 A C 2.366 180.047 177.584 0.162 0.000 1.181 215 A CA 2.108 54.224 52.037 0.132 0.000 0.627 215 A CB -0.632 18.416 19.000 0.081 0.000 0.818 215 A HN 0.457 nan 8.150 nan 0.000 0.445 216 K N -0.535 119.955 120.400 0.150 0.000 2.025 216 K HA -0.174 4.151 4.320 0.007 0.000 0.207 216 K C 1.909 178.647 176.600 0.230 0.000 1.049 216 K CA 1.997 58.391 56.287 0.178 0.000 0.933 216 K CB -0.599 31.979 32.500 0.131 0.000 0.714 216 K HN 0.661 nan 8.250 nan 0.000 0.438 217 H N 0.145 119.292 119.070 0.128 0.000 2.319 217 H HA -0.079 4.480 4.556 0.005 0.000 0.297 217 H C 1.691 177.110 175.328 0.151 0.000 1.097 217 H CA 2.421 58.537 56.048 0.113 0.000 1.285 217 H CB -0.271 29.535 29.762 0.073 0.000 1.368 217 H HN 0.180 nan 8.280 nan 0.000 0.495 218 L N -0.907 120.365 121.223 0.081 0.000 2.046 218 L HA -0.197 4.147 4.340 0.007 0.000 0.208 218 L C 2.360 179.379 176.870 0.247 0.000 1.077 218 L CA 1.569 56.490 54.840 0.135 0.000 0.747 218 L CB -0.689 41.528 42.059 0.263 0.000 0.896 218 L HN 0.350 nan 8.230 nan 0.000 0.432 219 Y N 1.293 121.651 120.300 0.098 0.000 2.145 219 Y HA -0.302 4.252 4.550 0.006 0.000 0.286 219 Y C 2.327 178.297 175.900 0.115 0.000 1.145 219 Y CA 1.814 59.950 58.100 0.059 0.000 1.148 219 Y CB -0.342 38.121 38.460 0.004 0.000 0.981 219 Y HN 0.216 nan 8.280 nan 0.000 0.507 220 D N -0.501 119.890 120.400 -0.015 0.000 2.123 220 D HA -0.169 4.475 4.640 0.007 0.000 0.196 220 D C 2.315 178.546 176.300 -0.115 0.000 0.992 220 D CA 1.746 55.680 54.000 -0.111 0.000 0.833 220 D CB -0.312 40.496 40.800 0.014 0.000 0.954 220 D HN 0.383 nan 8.370 nan 0.000 0.455 221 S N -0.117 115.535 115.700 -0.081 0.000 2.383 221 S HA -0.168 4.307 4.470 0.007 0.000 0.227 221 S C 1.832 176.492 174.600 0.100 0.000 1.026 221 S CA 0.486 58.673 58.200 -0.022 0.000 0.981 221 S CB -0.395 62.758 63.200 -0.077 0.000 0.818 221 S HN 0.355 nan 8.310 nan 0.000 0.472 222 Y N 2.458 122.772 120.300 0.022 0.000 2.181 222 Y HA -0.137 4.416 4.550 0.006 0.000 0.288 222 Y C 1.924 177.746 175.900 -0.131 0.000 1.146 222 Y CA 1.195 59.234 58.100 -0.102 0.000 1.164 222 Y CB -0.357 38.051 38.460 -0.086 0.000 0.982 222 Y HN 0.108 nan 8.280 nan 0.000 0.515 223 I N 0.968 121.538 120.570 0.001 0.000 2.286 223 I HA -0.282 3.892 4.170 0.007 0.000 0.248 223 I C 2.377 178.422 176.117 -0.120 0.000 1.115 223 I CA 1.684 62.927 61.300 -0.095 0.000 1.392 223 I CB -1.204 36.641 38.000 -0.259 0.000 1.065 223 I HN 0.315 nan 8.210 nan 0.000 0.418 224 K N 0.574 120.892 120.400 -0.137 0.000 2.155 224 K HA -0.064 4.261 4.320 0.007 0.000 0.203 224 K C 2.068 178.532 176.600 -0.227 0.000 1.052 224 K CA 1.261 57.463 56.287 -0.141 0.000 0.948 224 K CB 0.239 32.673 32.500 -0.109 0.000 0.728 224 K HN 0.147 nan 8.250 nan 0.000 0.448 225 S N -0.131 115.333 115.700 -0.393 0.000 2.458 225 S HA 0.110 4.585 4.470 0.007 0.000 0.223 225 S C -0.204 173.880 174.600 -0.860 0.000 1.019 225 S CA 0.205 57.986 58.200 -0.698 0.000 0.937 225 S CB 0.132 62.719 63.200 -1.022 0.000 0.788 225 S HN 0.120 nan 8.310 nan 0.000 0.511 226 F N 1.430 121.193 119.950 -0.312 0.000 2.366 226 F HA 0.429 4.961 4.527 0.009 0.000 0.366 226 F C -1.996 173.669 175.800 -0.224 0.000 1.096 226 F CA -2.709 55.089 58.000 -0.337 0.000 1.060 226 F CB 0.841 39.473 39.000 -0.613 0.000 1.282 226 F HN -0.110 nan 8.300 nan 0.000 0.450 227 P HA -0.201 nan 4.420 nan 0.000 0.215 227 P C 0.185 177.499 177.300 0.023 0.000 1.163 227 P CA 1.118 64.220 63.100 0.003 0.000 0.894 227 P CB 0.322 32.025 31.700 0.005 0.000 0.791 228 L N 0.530 121.770 121.223 0.029 0.000 2.272 228 L HA 0.276 4.620 4.340 0.007 0.000 0.284 228 L C 0.347 177.239 176.870 0.037 0.000 1.045 228 L CA -0.492 54.370 54.840 0.037 0.000 0.842 228 L CB -0.169 41.913 42.059 0.038 0.000 1.224 228 L HN -0.055 nan 8.230 nan 0.000 0.430 229 T N 0.202 114.801 114.554 0.075 0.000 2.828 229 T HA 0.162 4.517 4.350 0.007 0.000 0.290 229 T C 1.106 175.886 174.700 0.132 0.000 1.019 229 T CA -0.264 61.922 62.100 0.142 0.000 1.031 229 T CB 0.855 69.849 68.868 0.210 0.000 1.001 229 T HN 0.652 nan 8.240 nan 0.000 0.531 230 K N 0.416 120.920 120.400 0.173 0.000 2.097 230 K HA -0.061 4.263 4.320 0.007 0.000 0.206 230 K C 2.433 179.097 176.600 0.106 0.000 1.049 230 K CA 1.118 57.483 56.287 0.129 0.000 0.933 230 K CB -0.812 31.769 32.500 0.136 0.000 0.717 230 K HN 0.732 nan 8.250 nan 0.000 0.442 231 A N 1.666 124.556 122.820 0.118 0.000 1.883 231 A HA -0.204 4.120 4.320 0.007 0.000 0.217 231 A C 1.895 179.525 177.584 0.077 0.000 1.186 231 A CA 1.841 53.932 52.037 0.090 0.000 0.624 231 A CB -0.382 18.679 19.000 0.102 0.000 0.822 231 A HN 0.330 nan 8.150 nan 0.000 0.444 232 K N -0.400 120.051 120.400 0.084 0.000 2.097 232 K HA 0.018 4.343 4.320 0.007 0.000 0.205 232 K C 2.278 178.917 176.600 0.065 0.000 1.050 232 K CA 0.969 57.297 56.287 0.068 0.000 0.938 232 K CB -0.286 32.255 32.500 0.068 0.000 0.718 232 K HN 0.446 nan 8.250 nan 0.000 0.442 233 A N 1.655 124.519 122.820 0.074 0.000 1.898 233 A HA -0.129 4.195 4.320 0.007 0.000 0.216 233 A C 2.021 179.648 177.584 0.071 0.000 1.181 233 A CA 1.121 53.205 52.037 0.078 0.000 0.620 233 A CB -0.226 18.825 19.000 0.086 0.000 0.819 233 A HN 0.085 nan 8.150 nan 0.000 0.442 234 R N -0.202 120.337 120.500 0.065 0.000 2.120 234 R HA -0.037 4.308 4.340 0.007 0.000 0.234 234 R C 2.346 178.666 176.300 0.033 0.000 1.123 234 R CA 1.310 57.440 56.100 0.051 0.000 0.975 234 R CB -1.169 29.159 30.300 0.045 0.000 0.866 234 R HN 0.539 nan 8.270 nan 0.000 0.446 235 A N 1.149 123.989 122.820 0.034 0.000 1.902 235 A HA -0.107 4.218 4.320 0.007 0.000 0.217 235 A C 2.301 179.892 177.584 0.011 0.000 1.181 235 A CA 1.137 53.187 52.037 0.021 0.000 0.623 235 A CB -0.436 18.580 19.000 0.027 0.000 0.818 235 A HN 0.179 nan 8.150 nan 0.000 0.443 236 I N -0.356 120.226 120.570 0.020 0.000 2.163 236 I HA -0.240 3.934 4.170 0.007 0.000 0.240 236 I C 2.289 178.390 176.117 -0.027 0.000 1.081 236 I CA 1.129 62.433 61.300 0.007 0.000 1.353 236 I CB -0.435 37.586 38.000 0.035 0.000 1.054 236 I HN 0.254 nan 8.210 nan 0.000 0.407 237 L N 0.389 121.609 121.223 -0.005 0.000 2.187 237 L HA -0.215 4.129 4.340 0.007 0.000 0.213 237 L C 2.442 179.274 176.870 -0.063 0.000 1.100 237 L CA 1.811 56.629 54.840 -0.036 0.000 0.765 237 L CB -0.930 41.159 42.059 0.049 0.000 0.904 237 L HN 0.553 nan 8.230 nan 0.000 0.437 238 T N -3.865 110.668 114.554 -0.036 0.000 3.587 238 T HA 0.469 4.824 4.350 0.007 0.000 0.221 238 T C 0.694 175.368 174.700 -0.043 0.000 0.921 238 T CA 0.345 62.422 62.100 -0.037 0.000 1.426 238 T CB 0.555 69.413 68.868 -0.016 0.000 1.340 238 T HN 0.184 nan 8.240 nan 0.000 0.423 239 G N 0.100 108.884 108.800 -0.026 0.000 2.405 239 G HA2 0.500 4.464 3.960 0.007 0.000 0.312 239 G HA3 0.500 4.464 3.960 0.007 0.000 0.312 239 G C -0.454 174.438 174.900 -0.012 0.000 1.579 239 G CA 0.076 45.161 45.100 -0.025 0.000 0.933 239 G HN 0.666 nan 8.290 nan 0.000 0.628 240 K N 0.619 121.014 120.400 -0.008 0.000 1.124 240 K HA -0.150 4.175 4.320 0.007 0.000 0.079 240 K C 1.844 178.446 176.600 0.004 0.000 2.329 240 K CA 1.660 57.946 56.287 -0.001 0.000 0.947 240 K CB -1.039 31.464 32.500 0.004 0.000 2.577 240 K HN 1.000 nan 8.250 nan 0.000 0.312 241 T N -0.893 113.662 114.554 0.002 0.000 2.624 241 T HA -0.252 4.103 4.350 0.007 0.000 0.268 241 T C 1.454 176.159 174.700 0.008 0.000 1.041 241 T CA 2.621 64.726 62.100 0.008 0.000 1.159 241 T CB -0.988 67.882 68.868 0.004 0.000 0.863 241 T HN 0.482 nan 8.240 nan 0.000 0.434 242 T N 1.789 116.345 114.554 0.002 0.000 4.526 242 T HA -0.309 4.046 4.350 0.007 0.000 0.332 242 T C 0.438 175.143 174.700 0.008 0.000 0.846 242 T CA 2.753 64.855 62.100 0.003 0.000 1.955 242 T CB -1.712 67.158 68.868 0.003 0.000 2.056 242 T HN 1.050 nan 8.240 nan 0.000 0.866 243 D N -3.405 117.002 120.400 0.011 0.000 1.921 243 D HA 0.158 4.802 4.640 0.007 0.000 0.470 243 D C 1.360 177.673 176.300 0.021 0.000 0.957 243 D CA -0.403 53.606 54.000 0.016 0.000 0.974 243 D CB -0.022 40.789 40.800 0.018 0.000 1.682 243 D HN 0.095 nan 8.370 nan 0.000 0.528 244 K N 0.966 121.379 120.400 0.022 0.000 2.011 244 K HA 0.200 4.525 4.320 0.007 0.000 0.216 244 K C 0.009 176.629 176.600 0.033 0.000 1.026 244 K CA 1.308 57.613 56.287 0.031 0.000 0.987 244 K CB -0.893 31.626 32.500 0.031 0.000 0.907 244 K HN 0.206 nan 8.250 nan 0.000 0.448 245 S N 1.263 116.977 115.700 0.023 0.000 3.956 245 S HA -0.050 4.424 4.470 0.007 0.000 0.543 245 S C -2.386 172.248 174.600 0.055 0.000 0.751 245 S CA -0.250 57.961 58.200 0.019 0.000 1.360 245 S CB -1.333 61.880 63.200 0.021 0.000 0.824 245 S HN 0.302 nan 8.310 nan 0.000 0.719 246 P HA 0.285 nan 4.420 nan 0.000 0.269 246 P C -0.029 177.365 177.300 0.158 0.000 1.215 246 P CA -0.365 62.812 63.100 0.128 0.000 0.780 246 P CB 0.410 32.195 31.700 0.141 0.000 0.898 247 F N 2.725 122.723 119.950 0.079 0.000 2.467 247 F HA 0.148 4.680 4.527 0.007 0.000 0.362 247 F C -0.072 175.809 175.800 0.134 0.000 1.090 247 F CA -0.186 57.861 58.000 0.079 0.000 1.202 247 F CB 0.488 39.516 39.000 0.047 0.000 1.113 247 F HN -0.001 nan 8.300 nan 0.000 0.541 248 V N 8.309 127.964 119.914 -0.431 0.000 2.461 248 V HA 0.192 4.317 4.120 0.007 0.000 0.275 248 V C 0.334 176.343 176.094 -0.143 0.000 1.047 248 V CA -0.457 61.779 62.300 -0.106 0.000 0.955 248 V CB 0.954 32.760 31.823 -0.029 0.000 0.988 248 V HN 0.532 nan 8.190 nan 0.000 0.471 249 I N 6.575 127.167 120.570 0.036 0.000 2.330 249 I HA 0.271 4.445 4.170 0.007 0.000 0.286 249 I C 0.218 176.228 176.117 -0.179 0.000 1.025 249 I CA -0.336 60.885 61.300 -0.131 0.000 1.197 249 I CB 0.787 38.723 38.000 -0.107 0.000 1.358 249 I HN 0.839 nan 8.210 nan 0.000 0.467 250 Y N 3.107 123.221 120.300 -0.310 0.000 2.453 250 Y HA 0.406 4.961 4.550 0.007 0.000 0.247 250 Y C -0.142 175.620 175.900 -0.230 0.000 1.124 250 Y CA -0.837 57.146 58.100 -0.196 0.000 1.243 250 Y CB 0.016 38.432 38.460 -0.073 0.000 1.213 250 Y HN 0.502 nan 8.280 nan 0.000 0.523 251 D N -2.184 117.690 120.400 -0.878 0.000 2.779 251 D HA 0.145 4.789 4.640 0.007 0.000 0.331 251 D C 0.745 176.734 176.300 -0.518 0.000 1.331 251 D CA -0.668 53.049 54.000 -0.471 0.000 0.866 251 D CB 0.175 40.831 40.800 -0.240 0.000 1.409 251 D HN -0.159 nan 8.370 nan 0.000 0.486 252 M N 0.371 119.938 119.600 -0.055 0.000 2.108 252 M HA -0.095 4.390 4.480 0.007 0.000 0.261 252 M C 1.663 177.897 176.300 -0.109 0.000 1.066 252 M CA 1.458 56.764 55.300 0.010 0.000 1.107 252 M CB -1.470 31.185 32.600 0.092 0.000 1.356 252 M HN 0.645 nan 8.290 nan 0.000 0.406 253 N N 0.330 118.940 118.700 -0.151 0.000 2.058 253 N HA -0.148 4.596 4.740 0.007 0.000 0.191 253 N C 1.660 177.071 175.510 -0.164 0.000 1.037 253 N CA 2.176 55.148 53.050 -0.130 0.000 0.848 253 N CB 0.156 38.580 38.487 -0.107 0.000 1.021 253 N HN 0.413 nan 8.380 nan 0.000 0.422 254 S N 0.883 116.376 115.700 -0.346 0.000 2.402 254 S HA -0.124 4.350 4.470 0.007 0.000 0.229 254 S C 2.095 176.654 174.600 -0.068 0.000 1.021 254 S CA 0.525 58.586 58.200 -0.232 0.000 0.974 254 S CB -0.524 62.291 63.200 -0.642 0.000 0.800 254 S HN 0.310 nan 8.310 nan 0.000 0.484 255 L N 1.778 122.860 121.223 -0.235 0.000 2.017 255 L HA 0.026 4.371 4.340 0.007 0.000 0.208 255 L C 2.566 179.401 176.870 -0.059 0.000 1.073 255 L CA 2.288 57.045 54.840 -0.138 0.000 0.745 255 L CB -0.738 41.240 42.059 -0.135 0.000 0.894 255 L HN 0.511 nan 8.230 nan 0.000 0.432 256 M N -1.443 118.119 119.600 -0.064 0.000 2.065 256 M HA -0.262 4.222 4.480 0.007 0.000 0.259 256 M C 2.168 178.413 176.300 -0.092 0.000 1.069 256 M CA 2.145 57.407 55.300 -0.064 0.000 1.110 256 M CB -0.147 32.423 32.600 -0.049 0.000 1.328 256 M HN 0.294 nan 8.290 nan 0.000 0.405 257 M N 0.343 119.909 119.600 -0.058 0.000 2.088 257 M HA -0.116 4.368 4.480 0.007 0.000 0.256 257 M C 1.675 177.791 176.300 -0.308 0.000 1.071 257 M CA 1.926 57.180 55.300 -0.076 0.000 1.097 257 M CB -1.846 30.827 32.600 0.123 0.000 1.315 257 M HN 0.542 nan 8.290 nan 0.000 0.406 258 G N 0.179 108.770 108.800 -0.349 0.000 4.486 258 G HA2 0.222 4.186 3.960 0.007 0.000 0.306 258 G HA3 0.222 4.186 3.960 0.007 0.000 0.306 258 G C -0.105 174.616 174.900 -0.299 0.000 1.331 258 G CA -0.310 44.323 45.100 -0.780 0.000 1.113 258 G HN 0.413 nan 8.290 nan 0.000 0.594 259 E N 1.152 121.207 120.200 -0.243 0.000 2.778 259 E HA 0.099 4.454 4.350 0.007 0.000 0.318 259 E C 0.398 176.854 176.600 -0.241 0.000 1.309 259 E CA -0.042 56.248 56.400 -0.183 0.000 1.419 259 E CB -0.177 29.401 29.700 -0.203 0.000 1.150 259 E HN 0.360 nan 8.360 nan 0.000 0.492 260 D N 1.070 121.367 120.400 -0.173 0.000 2.614 260 D HA -0.353 4.291 4.640 0.007 0.000 0.182 260 D C 1.214 177.389 176.300 -0.208 0.000 1.067 260 D CA 1.485 55.403 54.000 -0.137 0.000 1.053 260 D CB -0.446 40.305 40.800 -0.082 0.000 1.117 260 D HN 0.535 nan 8.370 nan 0.000 0.438 261 K N 0.479 120.693 120.400 -0.310 0.000 4.353 261 K HA -0.289 4.035 4.320 0.007 0.000 0.365 261 K C 0.378 176.849 176.600 -0.215 0.000 0.624 261 K CA 1.779 57.885 56.287 -0.303 0.000 1.576 261 K CB -1.895 30.398 32.500 -0.345 0.000 1.301 261 K HN 0.537 nan 8.250 nan 0.000 0.524 262 I N 3.426 123.914 120.570 -0.138 0.000 2.943 262 I HA -0.168 4.007 4.170 0.007 0.000 0.296 262 I C 1.578 177.662 176.117 -0.055 0.000 1.220 262 I CA 0.908 62.180 61.300 -0.047 0.000 1.409 262 I CB 0.415 38.435 38.000 0.034 0.000 1.374 262 I HN 0.300 nan 8.210 nan 0.000 0.545 263 K N 5.913 126.292 120.400 -0.036 0.000 2.206 263 K HA -0.206 4.118 4.320 0.007 0.000 0.211 263 K C 0.134 176.782 176.600 0.081 0.000 1.047 263 K CA 1.526 57.800 56.287 -0.022 0.000 0.933 263 K CB -0.323 32.189 32.500 0.020 0.000 0.721 263 K HN 0.527 nan 8.250 nan 0.000 0.471 264 F N -1.306 118.624 119.950 -0.032 0.000 2.170 264 F HA -0.031 4.500 4.527 0.007 0.000 0.531 264 F C 0.378 176.208 175.800 0.051 0.000 1.299 264 F CA -0.650 57.346 58.000 -0.006 0.000 1.700 264 F CB -0.952 38.055 39.000 0.012 0.000 2.719 264 F HN 0.002 nan 8.300 nan 0.000 0.722 265 K N 2.171 122.705 120.400 0.224 0.000 2.348 265 K HA 0.142 4.466 4.320 0.007 0.000 0.194 265 K C 0.776 177.443 176.600 0.112 0.000 1.052 265 K CA 0.980 57.341 56.287 0.124 0.000 1.004 265 K CB -0.032 32.524 32.500 0.093 0.000 0.873 265 K HN 0.729 nan 8.250 nan 0.000 0.523 266 H N 0.025 119.054 119.070 -0.068 0.000 2.757 266 H HA 0.170 4.730 4.556 0.007 0.000 0.370 266 H C 0.554 175.760 175.328 -0.204 0.000 1.172 266 H CA -0.389 55.588 56.048 -0.119 0.000 1.426 266 H CB 0.407 30.096 29.762 -0.122 0.000 1.438 266 H HN 0.108 nan 8.280 nan 0.000 0.612 267 I N -0.684 119.659 120.570 -0.378 0.000 2.892 267 I HA 0.141 4.315 4.170 0.007 0.000 0.287 267 I C -0.525 175.147 176.117 -0.742 0.000 1.205 267 I CA -0.278 60.782 61.300 -0.400 0.000 1.409 267 I CB 0.538 38.409 38.000 -0.214 0.000 1.367 267 I HN 0.950 nan 8.210 nan 0.000 0.597 268 T N 3.943 118.234 114.554 -0.438 0.000 2.422 268 T HA -0.071 4.283 4.350 0.007 0.000 0.524 268 T C -1.735 172.683 174.700 -0.469 0.000 0.835 268 T CA -0.107 61.751 62.100 -0.404 0.000 2.787 268 T CB -1.475 67.117 68.868 -0.459 0.000 1.749 268 T HN 0.823 nan 8.240 nan 0.000 0.524 269 P HA 0.247 nan 4.420 nan 0.000 0.293 269 P C 1.272 178.580 177.300 0.013 0.000 1.285 269 P CA -0.582 62.414 63.100 -0.174 0.000 0.775 269 P CB 0.791 32.495 31.700 0.007 0.000 1.351 270 L N -0.983 120.478 121.223 0.396 0.000 2.460 270 L HA -0.145 4.199 4.340 0.007 0.000 0.166 270 L C 1.301 178.277 176.870 0.177 0.000 1.296 270 L CA 0.782 55.887 54.840 0.441 0.000 2.800 270 L CB -0.803 41.423 42.059 0.279 0.000 2.761 270 L HN 0.272 nan 8.230 nan 0.000 0.936 271 Q N -0.949 118.919 119.800 0.114 0.000 2.243 271 Q HA -0.284 4.060 4.340 0.007 0.000 0.208 271 Q C 0.832 176.864 176.000 0.053 0.000 0.722 271 Q CA 1.489 57.330 55.803 0.063 0.000 1.420 271 Q CB -1.548 27.218 28.738 0.047 0.000 1.787 271 Q HN 0.699 nan 8.270 nan 0.000 0.653 272 E N -0.197 120.045 120.200 0.070 0.000 2.526 272 E HA -0.034 4.321 4.350 0.007 0.000 0.198 272 E C 0.516 177.140 176.600 0.040 0.000 1.091 272 E CA 0.334 56.763 56.400 0.049 0.000 0.880 272 E CB 0.041 29.774 29.700 0.054 0.000 0.873 272 E HN 0.348 nan 8.360 nan 0.000 0.527 273 Q N 0.336 120.159 119.800 0.038 0.000 2.841 273 Q HA 0.021 4.365 4.340 0.007 0.000 0.198 273 Q C 1.060 177.071 176.000 0.018 0.000 1.135 273 Q CA 0.763 56.580 55.803 0.024 0.000 1.167 273 Q CB 0.558 29.308 28.738 0.019 0.000 1.288 273 Q HN 0.284 nan 8.270 nan 0.000 0.670 274 S N -1.777 113.930 115.700 0.012 0.000 2.206 274 S HA -0.154 4.321 4.470 0.007 0.000 0.241 274 S C -0.343 174.260 174.600 0.006 0.000 1.163 274 S CA 1.697 59.902 58.200 0.009 0.000 1.532 274 S CB -0.596 62.611 63.200 0.012 0.000 1.946 274 S HN 0.547 nan 8.310 nan 0.000 0.590 275 K N 2.869 123.273 120.400 0.006 0.000 2.234 275 K HA 0.307 4.632 4.320 0.007 0.000 0.282 275 K C 0.518 177.109 176.600 -0.015 0.000 1.039 275 K CA -0.204 56.081 56.287 -0.004 0.000 0.928 275 K CB 0.983 33.483 32.500 0.001 0.000 1.039 275 K HN 0.704 nan 8.250 nan 0.000 0.470 276 E N 1.505 121.687 120.200 -0.031 0.000 2.425 276 E HA -0.044 4.310 4.350 0.007 0.000 0.258 276 E C 0.790 177.356 176.600 -0.056 0.000 1.151 276 E CA -0.607 55.771 56.400 -0.037 0.000 0.958 276 E CB 0.426 30.102 29.700 -0.041 0.000 0.968 276 E HN 0.160 nan 8.360 nan 0.000 0.451 277 V N 2.070 121.967 119.914 -0.029 0.000 2.250 277 V HA -0.389 3.735 4.120 0.007 0.000 0.250 277 V C 2.481 178.526 176.094 -0.082 0.000 1.060 277 V CA 2.857 65.153 62.300 -0.007 0.000 1.030 277 V CB -1.262 30.596 31.823 0.058 0.000 0.643 277 V HN 0.891 nan 8.190 nan 0.000 0.445 278 A N 0.107 122.817 122.820 -0.183 0.000 1.892 278 A HA -0.225 4.099 4.320 0.007 0.000 0.218 278 A C 2.106 179.295 177.584 -0.658 0.000 1.188 278 A CA 2.299 54.084 52.037 -0.420 0.000 0.631 278 A CB -0.566 18.131 19.000 -0.505 0.000 0.822 278 A HN 0.464 nan 8.150 nan 0.000 0.447 279 I N -0.654 119.586 120.570 -0.550 0.000 2.252 279 I HA -0.167 4.008 4.170 0.007 0.000 0.245 279 I C 2.532 178.577 176.117 -0.120 0.000 1.102 279 I CA 1.378 62.437 61.300 -0.401 0.000 1.385 279 I CB -1.469 36.405 38.000 -0.209 0.000 1.064 279 I HN 0.347 nan 8.210 nan 0.000 0.414 280 R N 0.548 121.008 120.500 -0.067 0.000 2.081 280 R HA -0.075 4.269 4.340 0.007 0.000 0.235 280 R C 2.385 178.723 176.300 0.063 0.000 1.131 280 R CA 1.224 57.335 56.100 0.018 0.000 0.960 280 R CB -0.215 30.101 30.300 0.026 0.000 0.856 280 R HN 0.320 nan 8.270 nan 0.000 0.436 281 I N -0.363 120.243 120.570 0.061 0.000 2.252 281 I HA -0.265 3.909 4.170 0.007 0.000 0.245 281 I C 2.060 178.283 176.117 0.177 0.000 1.102 281 I CA 1.061 62.449 61.300 0.147 0.000 1.385 281 I CB -0.234 37.882 38.000 0.193 0.000 1.064 281 I HN 0.072 nan 8.210 nan 0.000 0.414 282 F N 1.745 121.631 119.950 -0.108 0.000 2.171 282 F HA -0.231 4.301 4.527 0.008 0.000 0.300 282 F C 2.623 178.463 175.800 0.067 0.000 1.090 282 F CA 1.652 59.584 58.000 -0.114 0.000 1.293 282 F CB -0.229 38.576 39.000 -0.326 0.000 1.013 282 F HN 0.096 nan 8.300 nan 0.000 0.486 283 Q N -0.861 119.051 119.800 0.186 0.000 2.245 283 Q HA -0.039 4.305 4.340 0.007 0.000 0.201 283 Q C 2.516 178.674 176.000 0.263 0.000 0.955 283 Q CA 1.031 56.973 55.803 0.232 0.000 0.870 283 Q CB -0.644 28.228 28.738 0.224 0.000 0.945 283 Q HN 0.527 nan 8.270 nan 0.000 0.461 284 G N 0.659 109.564 108.800 0.175 0.000 2.408 284 G HA2 -0.229 3.736 3.960 0.007 0.000 0.217 284 G HA3 -0.229 3.736 3.960 0.007 0.000 0.217 284 G C 1.490 176.499 174.900 0.183 0.000 1.150 284 G CA 0.770 45.973 45.100 0.171 0.000 0.776 284 G HN 0.347 nan 8.290 nan 0.000 0.542 285 C N -0.047 119.334 119.300 0.136 0.000 2.435 285 C HA -0.000 4.464 4.460 0.007 0.000 0.279 285 C C 2.864 177.882 174.990 0.047 0.000 1.321 285 C CA 0.756 59.830 59.018 0.093 0.000 1.752 285 C CB -0.815 26.987 27.740 0.103 0.000 1.959 285 C HN 0.511 nan 8.230 nan 0.000 0.500 286 Q N -0.404 119.428 119.800 0.053 0.000 2.050 286 Q HA -0.159 4.186 4.340 0.007 0.000 0.202 286 Q C 1.936 177.922 176.000 -0.024 0.000 0.980 286 Q CA 1.657 57.476 55.803 0.027 0.000 0.840 286 Q CB -0.238 28.559 28.738 0.098 0.000 0.898 286 Q HN 0.673 nan 8.270 nan 0.000 0.424 287 F N 0.185 120.115 119.950 -0.033 0.000 2.234 287 F HA -0.136 4.395 4.527 0.007 0.000 0.299 287 F C 2.452 178.206 175.800 -0.077 0.000 1.087 287 F CA 1.064 59.026 58.000 -0.064 0.000 1.340 287 F CB -0.154 38.854 39.000 0.014 0.000 1.031 287 F HN -0.007 nan 8.300 nan 0.000 0.500 288 R N 0.313 120.886 120.500 0.122 0.000 2.073 288 R HA -0.119 4.226 4.340 0.007 0.000 0.234 288 R C 2.230 178.494 176.300 -0.060 0.000 1.134 288 R CA 2.027 58.152 56.100 0.042 0.000 0.952 288 R CB -0.941 29.385 30.300 0.044 0.000 0.850 288 R HN 0.047 nan 8.270 nan 0.000 0.433 289 S N -0.392 115.243 115.700 -0.109 0.000 2.368 289 S HA -0.108 4.366 4.470 0.007 0.000 0.225 289 S C 1.906 176.353 174.600 -0.255 0.000 1.030 289 S CA 1.345 59.420 58.200 -0.207 0.000 0.999 289 S CB -0.297 62.772 63.200 -0.217 0.000 0.844 289 S HN 0.182 nan 8.310 nan 0.000 0.459 290 V N 2.144 121.874 119.914 -0.306 0.000 2.287 290 V HA -0.243 3.881 4.120 0.007 0.000 0.248 290 V C 2.308 178.258 176.094 -0.239 0.000 1.053 290 V CA 1.899 63.962 62.300 -0.395 0.000 1.027 290 V CB -0.786 30.612 31.823 -0.709 0.000 0.646 290 V HN 0.546 nan 8.190 nan 0.000 0.447 291 E N 0.558 120.666 120.200 -0.153 0.000 2.051 291 E HA -0.211 4.143 4.350 0.007 0.000 0.192 291 E C 2.341 178.890 176.600 -0.084 0.000 0.991 291 E CA 1.353 57.703 56.400 -0.085 0.000 0.799 291 E CB -0.420 29.265 29.700 -0.026 0.000 0.748 291 E HN 0.603 nan 8.360 nan 0.000 0.449 292 A N 1.287 124.048 122.820 -0.098 0.000 1.940 292 A HA -0.151 4.173 4.320 0.007 0.000 0.219 292 A C 2.553 180.080 177.584 -0.095 0.000 1.176 292 A CA 1.226 53.214 52.037 -0.083 0.000 0.631 292 A CB -0.748 18.168 19.000 -0.140 0.000 0.814 292 A HN 0.125 nan 8.150 nan 0.000 0.446 293 V N 0.025 119.839 119.914 -0.167 0.000 2.392 293 V HA -0.333 3.791 4.120 0.007 0.000 0.249 293 V C 2.623 178.653 176.094 -0.106 0.000 1.059 293 V CA 2.331 64.530 62.300 -0.167 0.000 1.051 293 V CB -0.859 30.834 31.823 -0.217 0.000 0.658 293 V HN 0.670 nan 8.190 nan 0.000 0.455 294 Q N -0.554 119.186 119.800 -0.101 0.000 2.123 294 Q HA -0.191 4.153 4.340 0.007 0.000 0.199 294 Q C 2.248 178.194 176.000 -0.090 0.000 0.966 294 Q CA 1.479 57.231 55.803 -0.085 0.000 0.845 294 Q CB -0.128 28.561 28.738 -0.082 0.000 0.907 294 Q HN 0.711 nan 8.270 nan 0.000 0.439 295 E N 0.746 120.898 120.200 -0.080 0.000 2.072 295 E HA -0.155 4.199 4.350 0.007 0.000 0.191 295 E C 1.944 178.450 176.600 -0.155 0.000 0.985 295 E CA 0.912 57.218 56.400 -0.158 0.000 0.801 295 E CB -0.064 29.607 29.700 -0.047 0.000 0.750 295 E HN 0.341 nan 8.360 nan 0.000 0.452 296 I N 1.037 121.650 120.570 0.071 0.000 2.315 296 I HA -0.231 3.943 4.170 0.007 0.000 0.248 296 I C 2.334 178.466 176.117 0.025 0.000 1.117 296 I CA 1.054 62.453 61.300 0.164 0.000 1.404 296 I CB -0.353 37.710 38.000 0.105 0.000 1.071 296 I HN 0.091 nan 8.210 nan 0.000 0.419 297 T N -0.088 114.437 114.554 -0.048 0.000 2.746 297 T HA -0.199 4.155 4.350 0.007 0.000 0.267 297 T C 1.820 176.452 174.700 -0.113 0.000 1.039 297 T CA 1.284 63.335 62.100 -0.082 0.000 1.142 297 T CB -0.221 68.616 68.868 -0.052 0.000 0.866 297 T HN 0.372 nan 8.240 nan 0.000 0.444 298 E N -0.275 119.859 120.200 -0.110 0.000 2.058 298 E HA -0.173 4.181 4.350 0.007 0.000 0.194 298 E C 1.986 178.505 176.600 -0.136 0.000 0.997 298 E CA 1.139 57.464 56.400 -0.125 0.000 0.801 298 E CB -0.188 29.415 29.700 -0.162 0.000 0.746 298 E HN 0.551 nan 8.360 nan 0.000 0.450 299 Y N 0.769 120.898 120.300 -0.286 0.000 2.145 299 Y HA -0.201 4.353 4.550 0.006 0.000 0.286 299 Y C 2.046 177.820 175.900 -0.210 0.000 1.145 299 Y CA 1.464 59.418 58.100 -0.244 0.000 1.148 299 Y CB -0.593 37.757 38.460 -0.184 0.000 0.981 299 Y HN 0.028 nan 8.280 nan 0.000 0.507 300 A N 0.312 122.900 122.820 -0.386 0.000 1.940 300 A HA -0.231 4.093 4.320 0.007 0.000 0.219 300 A C 2.169 179.251 177.584 -0.836 0.000 1.176 300 A CA 2.019 53.582 52.037 -0.789 0.000 0.631 300 A CB -0.626 17.768 19.000 -1.010 0.000 0.814 300 A HN 0.522 nan 8.150 nan 0.000 0.446 301 K N 0.404 120.539 120.400 -0.442 0.000 2.442 301 K HA -0.071 4.253 4.320 0.007 0.000 0.198 301 K C 1.934 178.492 176.600 -0.070 0.000 1.042 301 K CA 1.197 57.420 56.287 -0.106 0.000 0.958 301 K CB -0.085 32.409 32.500 -0.011 0.000 0.766 301 K HN 0.670 nan 8.250 nan 0.000 0.474 302 S N 0.161 115.750 115.700 -0.185 0.000 2.524 302 S HA 0.105 4.580 4.470 0.007 0.000 0.216 302 S C 0.687 175.284 174.600 -0.006 0.000 0.987 302 S CA -0.343 57.805 58.200 -0.086 0.000 0.909 302 S CB -0.162 62.936 63.200 -0.169 0.000 0.781 302 S HN 0.078 nan 8.310 nan 0.000 0.521 303 I N 3.385 123.867 120.570 -0.146 0.000 2.452 303 I HA 0.245 4.419 4.170 0.007 0.000 0.287 303 I C -2.443 173.719 176.117 0.076 0.000 1.079 303 I CA -2.340 58.932 61.300 -0.047 0.000 1.387 303 I CB 0.411 38.335 38.000 -0.126 0.000 1.404 303 I HN -0.014 nan 8.210 nan 0.000 0.522 304 P HA -0.046 nan 4.420 nan 0.000 0.258 304 P C 0.887 178.224 177.300 0.061 0.000 1.172 304 P CA 0.944 64.062 63.100 0.030 0.000 0.762 304 P CB 0.458 32.145 31.700 -0.022 0.000 0.764 305 G N 2.736 111.570 108.800 0.058 0.000 2.268 305 G HA2 -0.385 3.579 3.960 0.007 0.000 0.240 305 G HA3 -0.385 3.579 3.960 0.007 0.000 0.240 305 G C 0.879 175.820 174.900 0.068 0.000 1.010 305 G CA 0.211 45.340 45.100 0.049 0.000 0.618 305 G HN 0.497 nan 8.290 nan 0.000 0.516 306 F N 2.289 122.227 119.950 -0.019 0.000 2.069 306 F HA -0.058 4.474 4.527 0.007 0.000 0.298 306 F C 2.777 178.566 175.800 -0.018 0.000 1.113 306 F CA 3.301 61.288 58.000 -0.021 0.000 1.214 306 F CB -0.291 38.689 39.000 -0.033 0.000 0.978 306 F HN 0.489 nan 8.300 nan 0.000 0.474 307 V N -1.780 118.216 119.914 0.137 0.000 3.078 307 V HA -0.195 3.929 4.120 0.007 0.000 0.265 307 V C 1.308 177.365 176.094 -0.063 0.000 1.122 307 V CA 2.185 64.505 62.300 0.033 0.000 1.141 307 V CB -1.446 30.433 31.823 0.094 0.000 0.735 307 V HN 0.454 nan 8.190 nan 0.000 0.498 308 N N 0.117 118.778 118.700 -0.065 0.000 2.412 308 N HA 0.280 5.024 4.740 0.007 0.000 0.184 308 N C 0.466 175.912 175.510 -0.107 0.000 1.101 308 N CA -0.156 52.854 53.050 -0.066 0.000 0.881 308 N CB 0.030 38.495 38.487 -0.038 0.000 0.969 308 N HN 0.444 nan 8.380 nan 0.000 0.459 309 L N 0.812 121.923 121.223 -0.187 0.000 2.472 309 L HA 0.032 4.376 4.340 0.007 0.000 0.260 309 L C 0.837 177.598 176.870 -0.181 0.000 1.209 309 L CA -0.327 54.390 54.840 -0.206 0.000 0.817 309 L CB 0.283 42.141 42.059 -0.335 0.000 1.106 309 L HN 0.210 nan 8.230 nan 0.000 0.479 310 D N 1.115 121.433 120.400 -0.137 0.000 2.493 310 D HA -0.089 4.555 4.640 0.007 0.000 0.240 310 D C 0.850 177.074 176.300 -0.127 0.000 1.142 310 D CA -0.198 53.739 54.000 -0.104 0.000 0.872 310 D CB 1.114 41.868 40.800 -0.076 0.000 1.173 310 D HN 0.381 nan 8.370 nan 0.000 0.467 311 L N 5.599 126.764 121.223 -0.097 0.000 2.079 311 L HA -0.215 4.130 4.340 0.007 0.000 0.210 311 L C 1.857 178.686 176.870 -0.068 0.000 1.081 311 L CA 1.624 56.412 54.840 -0.087 0.000 0.752 311 L CB -0.581 41.447 42.059 -0.051 0.000 0.896 311 L HN 0.479 nan 8.230 nan 0.000 0.433 312 N N -0.309 118.360 118.700 -0.052 0.000 2.188 312 N HA -0.165 4.580 4.740 0.007 0.000 0.184 312 N C 1.350 176.841 175.510 -0.032 0.000 1.018 312 N CA 1.505 54.537 53.050 -0.031 0.000 0.858 312 N CB -0.270 38.203 38.487 -0.023 0.000 0.989 312 N HN 0.442 nan 8.380 nan 0.000 0.426 313 D N 1.115 121.478 120.400 -0.062 0.000 2.183 313 D HA -0.073 4.572 4.640 0.007 0.000 0.203 313 D C 1.940 178.194 176.300 -0.077 0.000 0.969 313 D CA 0.658 54.620 54.000 -0.063 0.000 0.842 313 D CB -0.089 40.659 40.800 -0.087 0.000 0.957 313 D HN 0.370 nan 8.370 nan 0.000 0.484 314 Q N 0.160 119.866 119.800 -0.156 0.000 2.050 314 Q HA -0.095 4.250 4.340 0.007 0.000 0.202 314 Q C 2.352 178.396 176.000 0.072 0.000 0.980 314 Q CA 0.864 56.560 55.803 -0.179 0.000 0.840 314 Q CB 0.024 28.586 28.738 -0.293 0.000 0.898 314 Q HN 0.137 nan 8.270 nan 0.000 0.424 315 V N 0.579 120.514 119.914 0.036 0.000 2.287 315 V HA -0.289 3.835 4.120 0.007 0.000 0.248 315 V C 2.208 178.349 176.094 0.078 0.000 1.053 315 V CA 2.253 64.586 62.300 0.055 0.000 1.027 315 V CB -0.844 30.994 31.823 0.025 0.000 0.646 315 V HN 0.455 nan 8.190 nan 0.000 0.447 316 T N 0.389 114.992 114.554 0.082 0.000 2.746 316 T HA -0.137 4.218 4.350 0.007 0.000 0.267 316 T C 1.875 176.699 174.700 0.206 0.000 1.039 316 T CA 1.544 63.735 62.100 0.151 0.000 1.142 316 T CB -0.307 68.624 68.868 0.104 0.000 0.866 316 T HN 0.301 nan 8.240 nan 0.000 0.444 317 L N 0.291 121.609 121.223 0.159 0.000 2.046 317 L HA -0.064 4.281 4.340 0.007 0.000 0.208 317 L C 2.500 179.483 176.870 0.188 0.000 1.077 317 L CA 1.175 56.130 54.840 0.190 0.000 0.747 317 L CB -0.609 41.597 42.059 0.245 0.000 0.896 317 L HN 0.266 nan 8.230 nan 0.000 0.432 318 L N -0.234 121.091 121.223 0.171 0.000 2.027 318 L HA -0.214 4.131 4.340 0.007 0.000 0.206 318 L C 2.742 179.630 176.870 0.029 0.000 1.074 318 L CA 1.227 56.121 54.840 0.089 0.000 0.745 318 L CB -0.520 41.586 42.059 0.077 0.000 0.898 318 L HN 0.263 nan 8.230 nan 0.000 0.433 319 K N 0.005 120.418 120.400 0.021 0.000 2.059 319 K HA -0.253 4.071 4.320 0.007 0.000 0.212 319 K C 1.977 178.472 176.600 -0.175 0.000 1.050 319 K CA 2.048 58.275 56.287 -0.101 0.000 0.927 319 K CB -0.237 32.190 32.500 -0.122 0.000 0.714 319 K HN 0.217 nan 8.250 nan 0.000 0.447 320 Y N -0.986 119.319 120.300 0.008 0.000 2.523 320 Y HA 0.135 4.689 4.550 0.007 0.000 0.279 320 Y C 2.132 178.076 175.900 0.073 0.000 1.139 320 Y CA 0.682 58.806 58.100 0.039 0.000 1.296 320 Y CB 0.616 39.084 38.460 0.013 0.000 1.045 320 Y HN 0.240 nan 8.280 nan 0.000 0.538 321 G N -0.831 108.059 108.800 0.150 0.000 2.709 321 G HA2 -0.061 3.903 3.960 0.007 0.000 0.208 321 G HA3 -0.061 3.903 3.960 0.007 0.000 0.208 321 G C 1.631 176.528 174.900 -0.005 0.000 1.129 321 G CA 0.708 45.858 45.100 0.084 0.000 0.793 321 G HN 0.262 nan 8.290 nan 0.000 0.524 322 V N -0.781 119.092 119.914 -0.070 0.000 2.332 322 V HA -0.248 3.876 4.120 0.007 0.000 0.248 322 V C 2.286 178.173 176.094 -0.344 0.000 1.055 322 V CA 2.426 64.600 62.300 -0.209 0.000 1.038 322 V CB -1.259 30.384 31.823 -0.299 0.000 0.651 322 V HN 0.373 nan 8.190 nan 0.000 0.450 323 H N 0.495 119.429 119.070 -0.227 0.000 2.428 323 H HA 0.024 4.585 4.556 0.008 0.000 0.296 323 H C 2.408 177.527 175.328 -0.348 0.000 1.062 323 H CA 1.734 57.553 56.048 -0.382 0.000 1.350 323 H CB -0.076 29.535 29.762 -0.251 0.000 1.403 323 H HN 0.541 nan 8.280 nan 0.000 0.533 324 E N 0.193 120.377 120.200 -0.028 0.000 2.110 324 E HA -0.140 4.215 4.350 0.007 0.000 0.193 324 E C 1.827 178.373 176.600 -0.091 0.000 0.988 324 E CA 1.053 57.441 56.400 -0.020 0.000 0.804 324 E CB 0.040 29.746 29.700 0.010 0.000 0.745 324 E HN 0.498 nan 8.360 nan 0.000 0.458 325 I N 0.612 121.107 120.570 -0.124 0.000 2.353 325 I HA -0.211 3.963 4.170 0.007 0.000 0.248 325 I C 2.241 178.236 176.117 -0.203 0.000 1.119 325 I CA 0.716 61.941 61.300 -0.125 0.000 1.417 325 I CB -0.123 37.814 38.000 -0.105 0.000 1.078 325 I HN 0.106 nan 8.210 nan 0.000 0.421 326 I N 0.013 120.389 120.570 -0.323 0.000 2.208 326 I HA -0.324 3.851 4.170 0.007 0.000 0.245 326 I C 2.390 178.316 176.117 -0.318 0.000 1.097 326 I CA 1.699 62.761 61.300 -0.397 0.000 1.363 326 I CB -0.401 37.239 38.000 -0.600 0.000 1.051 326 I HN 0.174 nan 8.210 nan 0.000 0.413 327 Y N 0.676 120.877 120.300 -0.165 0.000 2.373 327 Y HA -0.145 4.410 4.550 0.008 0.000 0.293 327 Y C 2.830 178.631 175.900 -0.165 0.000 1.129 327 Y CA 0.943 58.923 58.100 -0.200 0.000 1.226 327 Y CB -1.413 36.866 38.460 -0.302 0.000 1.000 327 Y HN 0.118 nan 8.280 nan 0.000 0.549 328 T N -0.053 114.482 114.554 -0.032 0.000 2.737 328 T HA -0.182 4.173 4.350 0.007 0.000 0.265 328 T C 1.963 176.667 174.700 0.006 0.000 1.038 328 T CA 1.635 63.717 62.100 -0.030 0.000 1.144 328 T CB -0.293 68.622 68.868 0.079 0.000 0.866 328 T HN 0.274 nan 8.240 nan 0.000 0.434 329 M N 0.317 119.886 119.600 -0.051 0.000 2.319 329 M HA 0.086 4.570 4.480 0.007 0.000 0.265 329 M C 2.183 178.461 176.300 -0.037 0.000 1.068 329 M CA 0.724 55.977 55.300 -0.079 0.000 1.118 329 M CB -0.394 32.056 32.600 -0.250 0.000 1.395 329 M HN 0.145 nan 8.290 nan 0.000 0.435 330 L N 1.127 122.334 121.223 -0.028 0.000 2.083 330 L HA -0.074 4.270 4.340 0.007 0.000 0.209 330 L C 2.558 179.436 176.870 0.013 0.000 1.083 330 L CA 1.940 56.772 54.840 -0.014 0.000 0.752 330 L CB -0.782 41.284 42.059 0.010 0.000 0.899 330 L HN 0.210 nan 8.230 nan 0.000 0.433 331 A N -1.614 121.248 122.820 0.069 0.000 1.978 331 A HA -0.194 4.131 4.320 0.007 0.000 0.220 331 A C 2.385 180.041 177.584 0.119 0.000 1.170 331 A CA 1.873 53.977 52.037 0.111 0.000 0.636 331 A CB -0.868 18.241 19.000 0.181 0.000 0.810 331 A HN 0.521 nan 8.150 nan 0.000 0.448 332 S N -0.358 115.409 115.700 0.112 0.000 2.419 332 S HA -0.027 4.447 4.470 0.007 0.000 0.233 332 S C 1.349 176.006 174.600 0.094 0.000 1.016 332 S CA 1.211 59.476 58.200 0.108 0.000 0.974 332 S CB -0.285 62.971 63.200 0.093 0.000 0.786 332 S HN 0.555 nan 8.310 nan 0.000 0.492 333 L N 0.086 121.357 121.223 0.079 0.000 2.628 333 L HA 0.341 4.685 4.340 0.007 0.000 0.229 333 L C 0.131 177.082 176.870 0.135 0.000 1.137 333 L CA 0.052 54.951 54.840 0.098 0.000 0.909 333 L CB -0.283 41.818 42.059 0.069 0.000 1.137 333 L HN 0.227 nan 8.230 nan 0.000 0.470 334 M N 0.589 120.265 119.600 0.127 0.000 2.598 334 M HA 0.358 4.842 4.480 0.007 0.000 0.317 334 M C -0.700 175.737 176.300 0.227 0.000 1.179 334 M CA -0.555 54.857 55.300 0.186 0.000 0.936 334 M CB 2.148 34.803 32.600 0.090 0.000 1.713 334 M HN 0.042 nan 8.290 nan 0.000 0.460 335 N N 0.193 119.076 118.700 0.305 0.000 2.761 335 N HA 0.358 5.102 4.740 0.007 0.000 0.283 335 N C -0.307 175.350 175.510 0.245 0.000 1.377 335 N CA -1.110 52.080 53.050 0.233 0.000 0.791 335 N CB 0.511 39.124 38.487 0.210 0.000 1.540 335 N HN 0.609 nan 8.380 nan 0.000 0.539 336 K N -1.589 118.901 120.400 0.150 0.000 2.360 336 K HA -0.037 4.288 4.320 0.007 0.000 0.201 336 K C -0.407 176.195 176.600 0.003 0.000 1.046 336 K CA 1.386 57.724 56.287 0.084 0.000 0.945 336 K CB -0.140 32.386 32.500 0.044 0.000 0.750 336 K HN 0.408 nan 8.250 nan 0.000 0.464 337 D N 0.276 120.727 120.400 0.084 0.000 2.417 337 D HA 0.164 4.808 4.640 0.007 0.000 0.207 337 D C 0.678 177.005 176.300 0.044 0.000 1.075 337 D CA 0.699 54.736 54.000 0.061 0.000 0.851 337 D CB 1.207 42.102 40.800 0.159 0.000 0.976 337 D HN 0.423 nan 8.370 nan 0.000 0.505 338 G N -0.399 108.478 108.800 0.128 0.000 2.342 338 G HA2 0.401 4.365 3.960 0.007 0.000 0.297 338 G HA3 0.401 4.365 3.960 0.007 0.000 0.297 338 G C -2.093 172.803 174.900 -0.006 0.000 1.313 338 G CA -0.400 44.558 45.100 -0.236 0.000 0.830 338 G HN 0.011 nan 8.290 nan 0.000 0.506 339 V N 0.120 119.836 119.914 -0.330 0.000 2.789 339 V HA 0.707 4.831 4.120 0.007 0.000 0.311 339 V C -0.461 175.603 176.094 -0.049 0.000 1.073 339 V CA -0.910 61.365 62.300 -0.041 0.000 0.921 339 V CB 1.643 33.455 31.823 -0.019 0.000 1.009 339 V HN 0.770 nan 8.190 nan 0.000 0.426 340 L N 6.840 128.164 121.223 0.169 0.000 2.380 340 L HA 0.517 4.861 4.340 0.007 0.000 0.273 340 L C 0.087 177.032 176.870 0.125 0.000 1.138 340 L CA -0.047 54.926 54.840 0.221 0.000 0.832 340 L CB 1.008 43.197 42.059 0.217 0.000 1.124 340 L HN 0.670 nan 8.230 nan 0.000 0.454 341 I N -1.501 119.150 120.570 0.136 0.000 3.002 341 I HA 0.490 4.664 4.170 0.007 0.000 0.310 341 I C 0.207 176.388 176.117 0.107 0.000 1.087 341 I CA -0.891 60.474 61.300 0.108 0.000 1.017 341 I CB 2.047 40.114 38.000 0.111 0.000 1.226 341 I HN 0.559 nan 8.210 nan 0.000 0.443 342 S N 2.346 118.099 115.700 0.089 0.000 3.524 342 S HA -0.180 4.294 4.470 0.007 0.000 0.377 342 S C 0.517 175.163 174.600 0.076 0.000 0.949 342 S CA 1.371 59.619 58.200 0.079 0.000 1.264 342 S CB -1.496 61.748 63.200 0.074 0.000 0.918 342 S HN 0.964 nan 8.310 nan 0.000 0.517 343 E N -1.379 118.863 120.200 0.070 0.000 2.539 343 E HA -0.306 4.049 4.350 0.007 0.000 0.253 343 E C 0.993 177.638 176.600 0.075 0.000 1.145 343 E CA 0.869 57.308 56.400 0.064 0.000 0.738 343 E CB -1.684 28.048 29.700 0.053 0.000 1.308 343 E HN 1.593 nan 8.360 nan 0.000 0.409 344 G N -0.457 108.401 108.800 0.097 0.000 2.157 344 G HA2 -0.367 3.597 3.960 0.007 0.000 0.239 344 G HA3 -0.367 3.597 3.960 0.007 0.000 0.239 344 G C 0.546 175.516 174.900 0.116 0.000 0.982 344 G CA 0.466 45.633 45.100 0.111 0.000 0.650 344 G HN 0.404 nan 8.290 nan 0.000 0.527 345 Q N -0.221 119.646 119.800 0.111 0.000 2.432 345 Q HA 0.334 4.679 4.340 0.007 0.000 0.205 345 Q C 1.395 177.494 176.000 0.165 0.000 0.945 345 Q CA 0.818 56.690 55.803 0.115 0.000 0.924 345 Q CB 0.440 29.230 28.738 0.087 0.000 1.016 345 Q HN 0.681 nan 8.270 nan 0.000 0.503 346 G N -0.168 108.744 108.800 0.187 0.000 2.672 346 G HA2 0.541 4.505 3.960 0.007 0.000 0.292 346 G HA3 0.541 4.505 3.960 0.007 0.000 0.292 346 G C -2.064 173.016 174.900 0.299 0.000 1.375 346 G CA -0.552 44.695 45.100 0.245 0.000 0.890 346 G HN 0.107 nan 8.290 nan 0.000 0.476 347 F N 1.016 121.036 119.950 0.117 0.000 2.653 347 F HA 0.654 5.185 4.527 0.007 0.000 0.327 347 F C -0.571 175.299 175.800 0.117 0.000 1.195 347 F CA -0.948 57.115 58.000 0.105 0.000 0.993 347 F CB 1.968 41.009 39.000 0.069 0.000 1.259 347 F HN 0.472 nan 8.300 nan 0.000 0.478 348 M N 6.274 125.695 119.600 -0.299 0.000 2.238 348 M HA 0.370 4.854 4.480 0.007 0.000 0.350 348 M C -0.232 175.865 176.300 -0.338 0.000 1.138 348 M CA -0.503 54.712 55.300 -0.143 0.000 1.040 348 M CB 1.517 34.166 32.600 0.082 0.000 1.639 348 M HN 0.765 nan 8.290 nan 0.000 0.451 349 T N 1.070 115.564 114.554 -0.100 0.000 2.913 349 T HA 0.229 4.583 4.350 0.007 0.000 0.297 349 T C 0.928 175.604 174.700 -0.040 0.000 1.029 349 T CA -0.513 61.543 62.100 -0.072 0.000 1.104 349 T CB 1.172 70.106 68.868 0.111 0.000 0.964 349 T HN 0.934 nan 8.240 nan 0.000 0.532 350 R N 0.931 121.280 120.500 -0.252 0.000 2.096 350 R HA -0.141 4.203 4.340 0.007 0.000 0.235 350 R C 2.299 178.478 176.300 -0.201 0.000 1.127 350 R CA 1.821 57.609 56.100 -0.520 0.000 0.968 350 R CB -0.273 29.448 30.300 -0.965 0.000 0.861 350 R HN 0.952 nan 8.270 nan 0.000 0.440 351 E N -0.508 119.643 120.200 -0.080 0.000 2.077 351 E HA -0.231 4.123 4.350 0.007 0.000 0.193 351 E C 1.689 178.343 176.600 0.090 0.000 0.989 351 E CA 1.280 57.685 56.400 0.008 0.000 0.800 351 E CB -0.197 29.533 29.700 0.049 0.000 0.746 351 E HN 0.348 nan 8.360 nan 0.000 0.452 352 F N 1.326 121.283 119.950 0.011 0.000 2.102 352 F HA -0.159 4.372 4.527 0.007 0.000 0.298 352 F C 1.948 177.792 175.800 0.074 0.000 1.105 352 F CA 1.353 59.380 58.000 0.045 0.000 1.239 352 F CB -0.407 38.622 39.000 0.048 0.000 0.991 352 F HN -0.007 nan 8.300 nan 0.000 0.474 353 L N 0.220 121.416 121.223 -0.044 0.000 2.127 353 L HA -0.235 4.110 4.340 0.007 0.000 0.211 353 L C 2.494 179.356 176.870 -0.013 0.000 1.089 353 L CA 1.753 56.562 54.840 -0.053 0.000 0.757 353 L CB -0.651 41.471 42.059 0.105 0.000 0.899 353 L HN 0.137 nan 8.230 nan 0.000 0.434 354 K N -0.196 120.192 120.400 -0.020 0.000 2.366 354 K HA -0.100 4.225 4.320 0.007 0.000 0.198 354 K C 2.167 178.763 176.600 -0.006 0.000 1.044 354 K CA 1.074 57.366 56.287 0.007 0.000 0.973 354 K CB 0.131 32.623 32.500 -0.013 0.000 0.767 354 K HN 0.310 nan 8.250 nan 0.000 0.475 355 S N 0.270 115.934 115.700 -0.059 0.000 2.527 355 S HA 0.055 4.530 4.470 0.007 0.000 0.222 355 S C 0.773 175.331 174.600 -0.071 0.000 0.985 355 S CA -0.293 57.877 58.200 -0.051 0.000 0.921 355 S CB -0.392 62.790 63.200 -0.030 0.000 0.772 355 S HN 0.158 nan 8.310 nan 0.000 0.529 356 L N 3.016 124.176 121.223 -0.105 0.000 2.514 356 L HA 0.118 4.462 4.340 0.007 0.000 0.280 356 L C 1.321 178.216 176.870 0.042 0.000 1.223 356 L CA -0.309 54.502 54.840 -0.049 0.000 0.864 356 L CB 0.187 42.262 42.059 0.027 0.000 1.118 356 L HN 0.406 nan 8.230 nan 0.000 0.494 357 R N 3.665 124.199 120.500 0.057 0.000 2.756 357 R HA 0.032 4.376 4.340 0.007 0.000 0.264 357 R C -0.543 175.805 176.300 0.080 0.000 1.026 357 R CA -0.429 55.711 56.100 0.067 0.000 1.121 357 R CB 0.508 30.850 30.300 0.071 0.000 0.999 357 R HN 0.427 nan 8.270 nan 0.000 0.449 358 K N 3.964 124.364 120.400 0.001 0.000 2.436 358 K HA 0.094 4.419 4.320 0.007 0.000 0.275 358 K C -1.725 174.745 176.600 -0.216 0.000 0.999 358 K CA -1.509 54.724 56.287 -0.091 0.000 0.980 358 K CB 0.442 32.892 32.500 -0.084 0.000 0.919 358 K HN 0.536 nan 8.250 nan 0.000 0.484 359 P HA 0.142 nan 4.420 nan 0.000 0.254 359 P C 0.028 177.019 177.300 -0.515 0.000 1.620 359 P CA -0.023 62.806 63.100 -0.452 0.000 1.050 359 P CB 0.006 31.415 31.700 -0.486 0.000 1.539 360 F N 0.253 120.101 119.950 -0.170 0.000 2.569 360 F HA 0.230 4.761 4.527 0.007 0.000 0.295 360 F C 2.489 178.377 175.800 0.146 0.000 1.115 360 F CA 0.828 58.717 58.000 -0.185 0.000 1.450 360 F CB -1.198 37.614 39.000 -0.314 0.000 1.107 360 F HN 0.013 nan 8.300 nan 0.000 0.563 361 G N -0.171 108.760 108.800 0.219 0.000 2.653 361 G HA2 -0.164 3.801 3.960 0.007 0.000 0.212 361 G HA3 -0.164 3.801 3.960 0.007 0.000 0.212 361 G C 0.620 175.637 174.900 0.196 0.000 1.138 361 G CA 1.132 46.344 45.100 0.187 0.000 0.782 361 G HN 0.459 nan 8.290 nan 0.000 0.535 362 D N -0.629 119.926 120.400 0.259 0.000 2.740 362 D HA 0.006 4.650 4.640 0.007 0.000 0.305 362 D C 1.085 177.536 176.300 0.251 0.000 1.583 362 D CA -0.620 53.491 54.000 0.186 0.000 0.790 362 D CB -0.864 39.990 40.800 0.089 0.000 1.187 362 D HN 0.290 nan 8.370 nan 0.000 0.447 363 F N -0.431 119.612 119.950 0.155 0.000 2.512 363 F HA 0.319 4.850 4.527 0.007 0.000 0.296 363 F C 1.670 177.604 175.800 0.223 0.000 1.110 363 F CA 0.153 58.289 58.000 0.227 0.000 1.446 363 F CB -0.374 38.890 39.000 0.440 0.000 1.092 363 F HN -0.146 nan 8.300 nan 0.000 0.554 364 M N 0.361 119.651 119.600 -0.517 0.000 2.486 364 M HA 0.066 4.551 4.480 0.007 0.000 0.264 364 M C 1.934 178.231 176.300 -0.005 0.000 1.125 364 M CA 0.698 55.742 55.300 -0.427 0.000 1.144 364 M CB -0.812 31.504 32.600 -0.472 0.000 1.353 364 M HN 0.201 nan 8.290 nan 0.000 0.466 365 E N 1.297 121.547 120.200 0.084 0.000 2.070 365 E HA -0.157 4.198 4.350 0.007 0.000 0.197 365 E C -0.938 175.735 176.600 0.121 0.000 1.004 365 E CA 1.958 58.449 56.400 0.153 0.000 0.805 365 E CB -1.246 28.503 29.700 0.083 0.000 0.744 365 E HN 0.228 nan 8.360 nan 0.000 0.451 366 P HA -0.085 nan 4.420 nan 0.000 0.218 366 P C 0.690 177.989 177.300 -0.002 0.000 1.149 366 P CA 1.535 64.645 63.100 0.016 0.000 0.817 366 P CB 0.116 31.799 31.700 -0.028 0.000 0.785 367 K N -1.392 118.946 120.400 -0.103 0.000 2.057 367 K HA -0.046 4.278 4.320 0.007 0.000 0.206 367 K C 1.711 178.289 176.600 -0.038 0.000 1.050 367 K CA 1.315 57.500 56.287 -0.169 0.000 0.935 367 K CB -1.127 31.156 32.500 -0.361 0.000 0.715 367 K HN 0.079 nan 8.250 nan 0.000 0.439 368 F N 1.626 121.580 119.950 0.006 0.000 2.146 368 F HA -0.121 4.411 4.527 0.008 0.000 0.298 368 F C 2.001 177.826 175.800 0.043 0.000 1.096 368 F CA 1.329 59.343 58.000 0.023 0.000 1.275 368 F CB -0.282 38.713 39.000 -0.009 0.000 1.008 368 F HN 0.113 nan 8.300 nan 0.000 0.480 369 E N -0.612 119.727 120.200 0.230 0.000 2.051 369 E HA -0.257 4.098 4.350 0.007 0.000 0.192 369 E C 2.085 178.768 176.600 0.138 0.000 0.991 369 E CA 1.528 58.018 56.400 0.150 0.000 0.799 369 E CB -0.489 29.280 29.700 0.116 0.000 0.748 369 E HN 0.417 nan 8.360 nan 0.000 0.449 370 F N 1.642 121.607 119.950 0.025 0.000 2.102 370 F HA -0.185 4.346 4.527 0.007 0.000 0.298 370 F C 2.217 178.058 175.800 0.069 0.000 1.105 370 F CA 1.497 59.508 58.000 0.018 0.000 1.239 370 F CB -0.445 38.522 39.000 -0.055 0.000 0.991 370 F HN -0.053 nan 8.300 nan 0.000 0.474 371 A N 0.298 123.125 122.820 0.012 0.000 1.883 371 A HA -0.179 4.145 4.320 0.007 0.000 0.217 371 A C 2.323 179.891 177.584 -0.027 0.000 1.186 371 A CA 2.341 54.362 52.037 -0.026 0.000 0.624 371 A CB -1.517 17.537 19.000 0.089 0.000 0.822 371 A HN 0.316 nan 8.150 nan 0.000 0.444 372 V N 0.168 120.100 119.914 0.030 0.000 2.282 372 V HA -0.328 3.796 4.120 0.007 0.000 0.249 372 V C 2.487 178.557 176.094 -0.040 0.000 1.057 372 V CA 2.542 64.856 62.300 0.023 0.000 1.032 372 V CB -0.728 31.125 31.823 0.049 0.000 0.645 372 V HN 0.576 nan 8.190 nan 0.000 0.447 373 K N -1.063 119.289 120.400 -0.080 0.000 2.062 373 K HA -0.114 4.210 4.320 0.007 0.000 0.205 373 K C 2.113 178.617 176.600 -0.161 0.000 1.051 373 K CA 1.525 57.749 56.287 -0.104 0.000 0.941 373 K CB -0.310 32.139 32.500 -0.086 0.000 0.719 373 K HN 0.408 nan 8.250 nan 0.000 0.440 374 F N 2.908 122.581 119.950 -0.463 0.000 2.102 374 F HA -0.163 4.368 4.527 0.007 0.000 0.298 374 F C 1.719 177.344 175.800 -0.292 0.000 1.105 374 F CA 1.413 59.114 58.000 -0.498 0.000 1.239 374 F CB -0.175 38.298 39.000 -0.879 0.000 0.991 374 F HN 0.009 nan 8.300 nan 0.000 0.474 375 N N 0.664 119.293 118.700 -0.117 0.000 2.364 375 N HA -0.117 4.628 4.740 0.007 0.000 0.183 375 N C 1.862 177.272 175.510 -0.167 0.000 1.022 375 N CA 1.100 54.078 53.050 -0.121 0.000 0.883 375 N CB -0.681 37.803 38.487 -0.004 0.000 0.965 375 N HN 0.396 nan 8.380 nan 0.000 0.438 376 A N 0.546 123.270 122.820 -0.160 0.000 2.070 376 A HA -0.021 4.304 4.320 0.007 0.000 0.220 376 A C 2.093 179.564 177.584 -0.188 0.000 1.159 376 A CA 0.669 52.624 52.037 -0.136 0.000 0.656 376 A CB -0.506 18.430 19.000 -0.107 0.000 0.800 376 A HN 0.247 nan 8.150 nan 0.000 0.453 377 L N -1.006 120.033 121.223 -0.307 0.000 2.478 377 L HA -0.028 4.317 4.340 0.007 0.000 0.223 377 L C 0.251 176.910 176.870 -0.351 0.000 1.140 377 L CA 0.486 55.105 54.840 -0.369 0.000 0.842 377 L CB -0.571 41.155 42.059 -0.554 0.000 0.953 377 L HN 0.469 nan 8.230 nan 0.000 0.452 378 E N 0.196 120.234 120.200 -0.269 0.000 2.360 378 E HA -0.219 4.135 4.350 0.007 0.000 0.238 378 E C -0.493 176.039 176.600 -0.113 0.000 1.186 378 E CA -0.093 56.219 56.400 -0.146 0.000 0.719 378 E CB -1.512 28.157 29.700 -0.051 0.000 1.236 378 E HN 0.196 nan 8.360 nan 0.000 0.386 379 L N 1.409 122.489 121.223 -0.238 0.000 2.439 379 L HA 0.178 4.523 4.340 0.007 0.000 0.269 379 L C 0.993 177.858 176.870 -0.009 0.000 1.179 379 L CA 0.462 55.217 54.840 -0.141 0.000 0.828 379 L CB 0.356 42.245 42.059 -0.282 0.000 1.106 379 L HN 0.160 nan 8.230 nan 0.000 0.467 380 D N -0.807 119.625 120.400 0.053 0.000 2.569 380 D HA 0.172 4.816 4.640 0.007 0.000 0.266 380 D C 0.300 176.602 176.300 0.003 0.000 1.164 380 D CA -0.550 53.465 54.000 0.026 0.000 1.071 380 D CB 0.430 41.229 40.800 -0.002 0.000 1.183 380 D HN 0.397 nan 8.370 nan 0.000 0.613 381 D N -0.680 119.726 120.400 0.011 0.000 2.144 381 D HA -0.155 4.489 4.640 0.007 0.000 0.199 381 D C 1.959 178.145 176.300 -0.191 0.000 0.984 381 D CA 1.934 55.885 54.000 -0.082 0.000 0.834 381 D CB -0.136 40.750 40.800 0.143 0.000 0.955 381 D HN 0.500 nan 8.370 nan 0.000 0.465 382 S N 0.860 116.505 115.700 -0.093 0.000 2.383 382 S HA -0.142 4.333 4.470 0.007 0.000 0.227 382 S C 1.519 176.101 174.600 -0.031 0.000 1.026 382 S CA 0.892 59.031 58.200 -0.101 0.000 0.981 382 S CB -0.093 62.941 63.200 -0.276 0.000 0.818 382 S HN 0.087 nan 8.310 nan 0.000 0.472 383 D N 2.201 122.597 120.400 -0.005 0.000 2.097 383 D HA 0.019 4.663 4.640 0.007 0.000 0.197 383 D C 2.096 178.457 176.300 0.101 0.000 0.984 383 D CA 1.030 55.070 54.000 0.067 0.000 0.826 383 D CB -0.507 40.340 40.800 0.077 0.000 0.973 383 D HN 0.363 nan 8.370 nan 0.000 0.460 384 L N 1.063 122.312 121.223 0.044 0.000 2.079 384 L HA -0.187 4.158 4.340 0.007 0.000 0.210 384 L C 2.630 179.597 176.870 0.163 0.000 1.081 384 L CA 1.077 56.003 54.840 0.143 0.000 0.752 384 L CB -0.490 41.640 42.059 0.119 0.000 0.896 384 L HN -0.023 nan 8.230 nan 0.000 0.433 385 A N 0.481 123.248 122.820 -0.088 0.000 1.908 385 A HA -0.199 4.126 4.320 0.007 0.000 0.218 385 A C 2.187 179.964 177.584 0.322 0.000 1.181 385 A CA 1.797 53.879 52.037 0.074 0.000 0.627 385 A CB -0.633 18.362 19.000 -0.009 0.000 0.818 385 A HN 0.414 nan 8.150 nan 0.000 0.445 386 I N -2.289 118.438 120.570 0.262 0.000 2.406 386 I HA -0.124 4.050 4.170 0.007 0.000 0.249 386 I C 2.334 178.635 176.117 0.307 0.000 1.122 386 I CA 1.095 62.559 61.300 0.274 0.000 1.431 386 I CB -0.414 37.719 38.000 0.223 0.000 1.087 386 I HN 0.392 nan 8.210 nan 0.000 0.424 387 F N 2.249 122.310 119.950 0.185 0.000 2.095 387 F HA -0.225 4.306 4.527 0.007 0.000 0.298 387 F C 2.275 178.189 175.800 0.190 0.000 1.104 387 F CA 1.713 59.828 58.000 0.191 0.000 1.232 387 F CB -0.281 38.843 39.000 0.207 0.000 0.987 387 F HN -0.116 nan 8.300 nan 0.000 0.475 388 I N 0.123 120.843 120.570 0.250 0.000 2.226 388 I HA -0.299 3.875 4.170 0.007 0.000 0.245 388 I C 2.668 178.885 176.117 0.166 0.000 1.100 388 I CA 1.167 62.556 61.300 0.148 0.000 1.374 388 I CB -0.894 37.249 38.000 0.238 0.000 1.057 388 I HN 0.257 nan 8.210 nan 0.000 0.413 389 A N 0.332 123.319 122.820 0.278 0.000 1.902 389 A HA -0.149 4.176 4.320 0.007 0.000 0.217 389 A C 2.435 180.071 177.584 0.087 0.000 1.181 389 A CA 1.636 53.786 52.037 0.189 0.000 0.623 389 A CB -0.943 18.169 19.000 0.186 0.000 0.818 389 A HN 0.232 nan 8.150 nan 0.000 0.443 390 V N 0.253 120.204 119.914 0.062 0.000 2.332 390 V HA -0.289 3.836 4.120 0.007 0.000 0.248 390 V C 2.421 178.490 176.094 -0.042 0.000 1.055 390 V CA 2.095 64.407 62.300 0.020 0.000 1.038 390 V CB -0.650 31.185 31.823 0.021 0.000 0.651 390 V HN 0.582 nan 8.190 nan 0.000 0.450 391 I N -0.475 120.011 120.570 -0.140 0.000 2.226 391 I HA -0.268 3.906 4.170 0.007 0.000 0.245 391 I C 2.258 178.364 176.117 -0.019 0.000 1.100 391 I CA 1.803 63.023 61.300 -0.133 0.000 1.374 391 I CB -0.287 37.579 38.000 -0.222 0.000 1.057 391 I HN 0.255 nan 8.210 nan 0.000 0.413 392 I N 0.190 120.770 120.570 0.017 0.000 2.226 392 I HA -0.244 3.931 4.170 0.007 0.000 0.245 392 I C 1.215 177.397 176.117 0.109 0.000 1.100 392 I CA 0.910 62.248 61.300 0.063 0.000 1.374 392 I CB -0.155 37.864 38.000 0.031 0.000 1.057 392 I HN 0.157 nan 8.210 nan 0.000 0.413 393 L N 1.727 123.008 121.223 0.096 0.000 2.955 393 L HA 0.151 4.496 4.340 0.007 0.000 0.238 393 L C 0.217 177.127 176.870 0.067 0.000 1.359 393 L CA 0.544 55.450 54.840 0.109 0.000 1.214 393 L CB -1.209 40.916 42.059 0.109 0.000 1.600 393 L HN 0.060 nan 8.230 nan 0.000 0.442 394 S N 0.176 115.909 115.700 0.055 0.000 2.416 394 S HA 0.282 4.757 4.470 0.007 0.000 0.287 394 S C 1.439 176.050 174.600 0.018 0.000 1.139 394 S CA -0.314 57.905 58.200 0.031 0.000 1.058 394 S CB 1.448 64.664 63.200 0.026 0.000 0.967 394 S HN 0.606 nan 8.310 nan 0.000 0.495 395 G N 1.884 110.691 108.800 0.012 0.000 2.776 395 G HA2 -0.099 3.865 3.960 0.007 0.000 0.209 395 G HA3 -0.099 3.865 3.960 0.007 0.000 0.209 395 G C 0.736 175.623 174.900 -0.022 0.000 1.145 395 G CA 0.104 45.203 45.100 -0.002 0.000 0.791 395 G HN 0.772 nan 8.290 nan 0.000 0.530 396 D N -0.224 120.160 120.400 -0.026 0.000 2.368 396 D HA 0.056 4.700 4.640 0.007 0.000 0.218 396 D C 0.580 176.821 176.300 -0.099 0.000 1.112 396 D CA -0.483 53.490 54.000 -0.045 0.000 0.834 396 D CB 0.126 40.913 40.800 -0.022 0.000 0.953 396 D HN -0.093 nan 8.370 nan 0.000 0.505 397 R N 1.584 122.003 120.500 -0.134 0.000 2.590 397 R HA 0.281 4.625 4.340 0.007 0.000 0.274 397 R C -2.307 173.771 176.300 -0.371 0.000 1.061 397 R CA -1.834 54.079 56.100 -0.312 0.000 1.081 397 R CB -0.654 29.503 30.300 -0.238 0.000 0.984 397 R HN 0.110 nan 8.270 nan 0.000 0.448 398 P HA 0.072 nan 4.420 nan 0.000 0.268 398 P C 0.540 177.702 177.300 -0.229 0.000 1.204 398 P CA 0.553 63.428 63.100 -0.375 0.000 0.768 398 P CB 0.568 32.019 31.700 -0.415 0.000 0.842 399 G N 1.924 110.657 108.800 -0.112 0.000 2.143 399 G HA2 -0.251 3.713 3.960 0.007 0.000 0.249 399 G HA3 -0.251 3.713 3.960 0.007 0.000 0.249 399 G C -0.003 174.871 174.900 -0.043 0.000 0.981 399 G CA -0.422 44.647 45.100 -0.053 0.000 0.665 399 G HN 0.451 nan 8.290 nan 0.000 0.528 400 L N 0.304 121.490 121.223 -0.060 0.000 2.453 400 L HA 0.288 4.633 4.340 0.007 0.000 0.272 400 L C 2.088 178.937 176.870 -0.036 0.000 1.182 400 L CA -0.469 54.345 54.840 -0.044 0.000 0.858 400 L CB 0.648 42.677 42.059 -0.049 0.000 1.120 400 L HN 0.099 nan 8.230 nan 0.000 0.474 401 L N 2.234 123.437 121.223 -0.032 0.000 2.168 401 L HA 0.033 4.378 4.340 0.007 0.000 0.203 401 L C 0.350 177.203 176.870 -0.029 0.000 1.078 401 L CA 0.955 55.778 54.840 -0.029 0.000 0.780 401 L CB -0.119 41.923 42.059 -0.029 0.000 0.939 401 L HN 0.673 nan 8.230 nan 0.000 0.451 402 N N -0.653 118.026 118.700 -0.034 0.000 2.776 402 N HA 0.190 4.934 4.740 0.007 0.000 0.245 402 N C 0.644 176.137 175.510 -0.029 0.000 1.121 402 N CA -0.296 52.736 53.050 -0.031 0.000 0.852 402 N CB 1.956 40.421 38.487 -0.036 0.000 1.142 402 N HN -0.161 nan 8.380 nan 0.000 0.514 403 V N 1.323 121.223 119.914 -0.023 0.000 2.427 403 V HA -0.239 3.885 4.120 0.007 0.000 0.248 403 V C 2.438 178.525 176.094 -0.011 0.000 1.051 403 V CA 1.619 63.908 62.300 -0.018 0.000 1.048 403 V CB -0.258 31.555 31.823 -0.017 0.000 0.666 403 V HN 0.523 nan 8.190 nan 0.000 0.456 404 K N 1.063 121.457 120.400 -0.010 0.000 2.009 404 K HA -0.157 4.167 4.320 0.007 0.000 0.210 404 K C -0.221 176.377 176.600 -0.003 0.000 1.049 404 K CA 2.118 58.403 56.287 -0.005 0.000 0.929 404 K CB -1.609 30.888 32.500 -0.005 0.000 0.714 404 K HN 0.364 nan 8.250 nan 0.000 0.440 405 P HA -0.097 nan 4.420 nan 0.000 0.216 405 P C 1.102 178.400 177.300 -0.003 0.000 1.150 405 P CA 1.309 64.402 63.100 -0.011 0.000 0.837 405 P CB 0.008 31.692 31.700 -0.027 0.000 0.786 406 I N -0.401 120.165 120.570 -0.005 0.000 2.202 406 I HA -0.212 3.962 4.170 0.007 0.000 0.242 406 I C 2.227 178.360 176.117 0.026 0.000 1.091 406 I CA 1.504 62.810 61.300 0.011 0.000 1.368 406 I CB -0.680 37.323 38.000 0.005 0.000 1.058 406 I HN -0.014 nan 8.210 nan 0.000 0.410 407 E N 0.805 121.016 120.200 0.019 0.000 2.110 407 E HA -0.224 4.130 4.350 0.007 0.000 0.193 407 E C 1.684 178.303 176.600 0.031 0.000 0.988 407 E CA 1.228 57.644 56.400 0.026 0.000 0.804 407 E CB -0.088 29.623 29.700 0.019 0.000 0.745 407 E HN 0.454 nan 8.360 nan 0.000 0.458 408 D N 0.796 121.211 120.400 0.024 0.000 2.097 408 D HA -0.143 4.501 4.640 0.007 0.000 0.195 408 D C 2.010 178.331 176.300 0.035 0.000 0.989 408 D CA 0.924 54.940 54.000 0.026 0.000 0.827 408 D CB -0.198 40.612 40.800 0.016 0.000 0.966 408 D HN 0.193 nan 8.370 nan 0.000 0.456 409 I N 0.631 121.224 120.570 0.038 0.000 2.226 409 I HA -0.255 3.919 4.170 0.007 0.000 0.245 409 I C 2.605 178.761 176.117 0.064 0.000 1.100 409 I CA 0.969 62.300 61.300 0.052 0.000 1.374 409 I CB -0.246 37.792 38.000 0.063 0.000 1.057 409 I HN 0.022 nan 8.210 nan 0.000 0.413 410 Q N 0.754 120.592 119.800 0.064 0.000 2.119 410 Q HA -0.230 4.115 4.340 0.007 0.000 0.201 410 Q C 1.691 177.740 176.000 0.080 0.000 0.972 410 Q CA 1.574 57.421 55.803 0.073 0.000 0.847 410 Q CB 0.085 28.861 28.738 0.063 0.000 0.903 410 Q HN 0.447 nan 8.270 nan 0.000 0.433 411 D N 0.258 120.699 120.400 0.069 0.000 2.123 411 D HA -0.167 4.477 4.640 0.007 0.000 0.196 411 D C 1.578 177.922 176.300 0.073 0.000 0.992 411 D CA 1.201 55.245 54.000 0.073 0.000 0.833 411 D CB -0.346 40.487 40.800 0.055 0.000 0.954 411 D HN 0.268 nan 8.370 nan 0.000 0.455 412 N N 0.298 119.035 118.700 0.062 0.000 2.142 412 N HA -0.070 4.674 4.740 0.007 0.000 0.186 412 N C 1.937 177.490 175.510 0.072 0.000 1.023 412 N CA 0.653 53.737 53.050 0.056 0.000 0.852 412 N CB -0.262 38.253 38.487 0.047 0.000 0.998 412 N HN 0.110 nan 8.380 nan 0.000 0.424 413 L N -0.008 121.268 121.223 0.088 0.000 2.083 413 L HA -0.125 4.220 4.340 0.007 0.000 0.209 413 L C 2.210 179.162 176.870 0.137 0.000 1.083 413 L CA 0.755 55.661 54.840 0.110 0.000 0.752 413 L CB -0.417 41.710 42.059 0.113 0.000 0.899 413 L HN 0.243 nan 8.230 nan 0.000 0.433 414 L N -0.843 120.471 121.223 0.153 0.000 2.083 414 L HA -0.229 4.115 4.340 0.007 0.000 0.209 414 L C 2.723 179.673 176.870 0.133 0.000 1.083 414 L CA 1.260 56.241 54.840 0.236 0.000 0.752 414 L CB -0.407 41.813 42.059 0.269 0.000 0.899 414 L HN 0.339 nan 8.230 nan 0.000 0.433 415 Q N -0.538 119.300 119.800 0.062 0.000 2.119 415 Q HA -0.169 4.175 4.340 0.007 0.000 0.201 415 Q C 2.421 178.402 176.000 -0.032 0.000 0.972 415 Q CA 1.461 57.253 55.803 -0.019 0.000 0.847 415 Q CB -0.211 28.528 28.738 0.002 0.000 0.903 415 Q HN 0.566 nan 8.270 nan 0.000 0.433 416 A N 0.860 123.696 122.820 0.026 0.000 1.930 416 A HA -0.153 4.171 4.320 0.007 0.000 0.217 416 A C 2.028 179.639 177.584 0.044 0.000 1.175 416 A CA 0.964 53.024 52.037 0.038 0.000 0.627 416 A CB -0.480 18.564 19.000 0.073 0.000 0.815 416 A HN 0.332 nan 8.150 nan 0.000 0.443 417 L N 0.123 121.399 121.223 0.088 0.000 2.027 417 L HA -0.119 4.226 4.340 0.007 0.000 0.206 417 L C 2.229 179.106 176.870 0.011 0.000 1.074 417 L CA 2.669 57.596 54.840 0.145 0.000 0.745 417 L CB -0.707 41.548 42.059 0.326 0.000 0.898 417 L HN 0.587 nan 8.230 nan 0.000 0.433 418 E N -0.796 119.246 120.200 -0.263 0.000 2.058 418 E HA -0.284 4.070 4.350 0.007 0.000 0.194 418 E C 2.194 178.649 176.600 -0.242 0.000 0.997 418 E CA 1.689 57.739 56.400 -0.584 0.000 0.801 418 E CB -0.269 28.878 29.700 -0.922 0.000 0.746 418 E HN 0.431 nan 8.360 nan 0.000 0.450 419 L N 1.226 122.361 121.223 -0.147 0.000 2.046 419 L HA -0.196 4.148 4.340 0.007 0.000 0.208 419 L C 2.437 179.284 176.870 -0.038 0.000 1.077 419 L CA 2.017 56.810 54.840 -0.078 0.000 0.747 419 L CB -0.741 41.287 42.059 -0.051 0.000 0.896 419 L HN 0.167 nan 8.230 nan 0.000 0.432 420 Q N -0.384 119.410 119.800 -0.011 0.000 2.096 420 Q HA -0.191 4.153 4.340 0.007 0.000 0.204 420 Q C 2.056 178.082 176.000 0.043 0.000 0.982 420 Q CA 2.195 58.008 55.803 0.017 0.000 0.850 420 Q CB -0.498 28.270 28.738 0.051 0.000 0.901 420 Q HN 0.620 nan 8.270 nan 0.000 0.422 421 L N -0.242 121.022 121.223 0.068 0.000 2.109 421 L HA -0.116 4.228 4.340 0.007 0.000 0.207 421 L C 2.391 179.316 176.870 0.091 0.000 1.086 421 L CA 1.340 56.262 54.840 0.137 0.000 0.760 421 L CB -0.411 41.724 42.059 0.127 0.000 0.910 421 L HN 0.185 nan 8.230 nan 0.000 0.437 422 K N -0.115 120.295 120.400 0.018 0.000 2.097 422 K HA -0.147 4.178 4.320 0.007 0.000 0.206 422 K C 1.954 178.551 176.600 -0.005 0.000 1.049 422 K CA 1.068 57.357 56.287 0.002 0.000 0.933 422 K CB -0.070 32.411 32.500 -0.031 0.000 0.717 422 K HN 0.094 nan 8.250 nan 0.000 0.442 423 L N 0.713 121.924 121.223 -0.020 0.000 2.162 423 L HA -0.051 4.293 4.340 0.007 0.000 0.205 423 L C 1.843 178.668 176.870 -0.075 0.000 1.086 423 L CA 1.494 56.310 54.840 -0.041 0.000 0.778 423 L CB -0.716 41.317 42.059 -0.043 0.000 0.928 423 L HN 0.122 nan 8.230 nan 0.000 0.446 424 N N -1.419 117.223 118.700 -0.097 0.000 2.424 424 N HA -0.079 4.666 4.740 0.007 0.000 0.178 424 N C 0.287 175.512 175.510 -0.475 0.000 1.060 424 N CA 0.699 53.598 53.050 -0.253 0.000 0.901 424 N CB 0.234 38.572 38.487 -0.248 0.000 0.979 424 N HN 0.309 nan 8.380 nan 0.000 0.451 425 H N -1.251 117.797 119.070 -0.037 0.000 2.616 425 H HA 0.248 4.809 4.556 0.007 0.000 0.229 425 H C -1.881 173.431 175.328 -0.027 0.000 1.418 425 H CA -1.233 54.794 56.048 -0.035 0.000 1.248 425 H CB 1.352 31.091 29.762 -0.038 0.000 1.822 425 H HN 0.179 nan 8.280 nan 0.000 0.522 426 P HA -0.190 nan 4.420 nan 0.000 0.216 426 P C 0.786 178.101 177.300 0.025 0.000 1.154 426 P CA 1.576 64.686 63.100 0.015 0.000 0.865 426 P CB 0.350 32.044 31.700 -0.011 0.000 0.789 427 E N -1.203 119.014 120.200 0.029 0.000 2.394 427 E HA 0.141 4.495 4.350 0.007 0.000 0.191 427 E C -0.215 176.402 176.600 0.028 0.000 1.044 427 E CA -0.043 56.370 56.400 0.023 0.000 0.939 427 E CB -0.078 29.629 29.700 0.012 0.000 1.089 427 E HN 0.094 nan 8.360 nan 0.000 0.456 428 S N 1.131 116.857 115.700 0.044 0.000 2.695 428 S HA 0.133 4.607 4.470 0.007 0.000 0.275 428 S C 0.966 175.577 174.600 0.018 0.000 1.203 428 S CA -0.414 57.799 58.200 0.021 0.000 1.061 428 S CB 0.977 64.182 63.200 0.007 0.000 1.152 428 S HN 0.150 nan 8.310 nan 0.000 0.495 429 S N 2.783 118.490 115.700 0.012 0.000 2.327 429 S HA -0.245 4.229 4.470 0.007 0.000 0.374 429 S C 1.143 175.762 174.600 0.033 0.000 1.025 429 S CA 1.404 59.614 58.200 0.018 0.000 2.076 429 S CB -0.227 62.979 63.200 0.010 0.000 1.611 429 S HN 0.703 nan 8.310 nan 0.000 0.473 430 Q N 0.870 120.688 119.800 0.030 0.000 2.404 430 Q HA 0.372 4.716 4.340 0.007 0.000 0.368 430 Q C 1.091 177.122 176.000 0.051 0.000 0.939 430 Q CA -0.170 55.666 55.803 0.055 0.000 1.099 430 Q CB 0.327 29.090 28.738 0.043 0.000 1.284 430 Q HN 0.479 nan 8.270 nan 0.000 0.421 431 L N -0.175 121.073 121.223 0.041 0.000 2.042 431 L HA -0.208 4.136 4.340 0.007 0.000 0.210 431 L C 1.959 178.879 176.870 0.082 0.000 1.076 431 L CA 1.454 56.294 54.840 -0.001 0.000 0.749 431 L CB -0.240 41.783 42.059 -0.060 0.000 0.893 431 L HN 0.331 nan 8.230 nan 0.000 0.432 432 F N 0.598 120.545 119.950 -0.004 0.000 2.095 432 F HA -0.254 4.277 4.527 0.007 0.000 0.298 432 F C 2.408 178.241 175.800 0.055 0.000 1.104 432 F CA 1.468 59.491 58.000 0.038 0.000 1.232 432 F CB -0.583 38.444 39.000 0.045 0.000 0.987 432 F HN 0.080 nan 8.300 nan 0.000 0.475 433 A N 0.219 123.056 122.820 0.028 0.000 1.902 433 A HA -0.217 4.107 4.320 0.007 0.000 0.217 433 A C 2.278 179.825 177.584 -0.061 0.000 1.181 433 A CA 1.925 53.919 52.037 -0.072 0.000 0.623 433 A CB -0.714 18.297 19.000 0.018 0.000 0.818 433 A HN 0.467 nan 8.150 nan 0.000 0.443 434 K N -1.008 119.380 120.400 -0.020 0.000 2.097 434 K HA -0.089 4.235 4.320 0.007 0.000 0.206 434 K C 1.807 178.414 176.600 0.012 0.000 1.049 434 K CA 1.214 57.493 56.287 -0.013 0.000 0.933 434 K CB -0.319 32.158 32.500 -0.038 0.000 0.717 434 K HN 0.319 nan 8.250 nan 0.000 0.442 435 L N 1.171 122.397 121.223 0.005 0.000 2.056 435 L HA -0.122 4.223 4.340 0.007 0.000 0.207 435 L C 1.988 178.991 176.870 0.222 0.000 1.078 435 L CA 1.435 56.341 54.840 0.110 0.000 0.749 435 L CB -0.360 41.767 42.059 0.114 0.000 0.901 435 L HN 0.139 nan 8.230 nan 0.000 0.433 436 L N -1.372 119.854 121.223 0.005 0.000 2.083 436 L HA -0.244 4.100 4.340 0.007 0.000 0.209 436 L C 2.548 179.452 176.870 0.057 0.000 1.083 436 L CA 1.164 55.988 54.840 -0.027 0.000 0.752 436 L CB -0.561 41.366 42.059 -0.221 0.000 0.899 436 L HN 0.332 nan 8.230 nan 0.000 0.433 437 Q N 0.541 120.375 119.800 0.057 0.000 2.124 437 Q HA -0.187 4.157 4.340 0.007 0.000 0.202 437 Q C 2.088 178.182 176.000 0.157 0.000 0.977 437 Q CA 1.527 57.379 55.803 0.081 0.000 0.850 437 Q CB 0.018 28.793 28.738 0.061 0.000 0.901 437 Q HN 0.162 nan 8.270 nan 0.000 0.429 438 K N -0.239 120.312 120.400 0.250 0.000 2.209 438 K HA -0.122 4.203 4.320 0.007 0.000 0.204 438 K C 1.959 178.775 176.600 0.360 0.000 1.048 438 K CA 1.184 57.712 56.287 0.401 0.000 0.940 438 K CB -0.333 32.518 32.500 0.586 0.000 0.729 438 K HN 0.336 nan 8.250 nan 0.000 0.451 439 M N 0.844 120.619 119.600 0.292 0.000 2.065 439 M HA -0.189 4.295 4.480 0.007 0.000 0.259 439 M C 2.231 178.580 176.300 0.081 0.000 1.069 439 M CA 2.275 57.661 55.300 0.144 0.000 1.110 439 M CB -0.532 32.101 32.600 0.056 0.000 1.328 439 M HN 0.340 nan 8.290 nan 0.000 0.405 440 T N -2.684 111.918 114.554 0.078 0.000 2.867 440 T HA -0.130 4.224 4.350 0.007 0.000 0.268 440 T C 1.435 176.159 174.700 0.040 0.000 1.057 440 T CA 1.521 63.649 62.100 0.047 0.000 1.136 440 T CB -0.627 68.266 68.868 0.042 0.000 0.874 440 T HN 0.292 nan 8.240 nan 0.000 0.466 441 D N 1.577 122.026 120.400 0.081 0.000 2.117 441 D HA 0.026 4.670 4.640 0.007 0.000 0.197 441 D C 2.155 178.425 176.300 -0.050 0.000 0.987 441 D CA 0.759 54.801 54.000 0.070 0.000 0.829 441 D CB -0.440 40.486 40.800 0.209 0.000 0.961 441 D HN 0.368 nan 8.370 nan 0.000 0.460 442 L N 0.255 121.420 121.223 -0.097 0.000 2.127 442 L HA -0.172 4.172 4.340 0.007 0.000 0.211 442 L C 2.514 179.324 176.870 -0.099 0.000 1.089 442 L CA 0.784 55.486 54.840 -0.230 0.000 0.757 442 L CB -0.161 41.793 42.059 -0.175 0.000 0.899 442 L HN -0.086 nan 8.230 nan 0.000 0.434 443 R N -0.070 120.403 120.500 -0.047 0.000 2.083 443 R HA -0.204 4.140 4.340 0.007 0.000 0.237 443 R C 2.348 178.575 176.300 -0.121 0.000 1.137 443 R CA 1.436 57.508 56.100 -0.048 0.000 0.951 443 R CB -0.560 29.726 30.300 -0.023 0.000 0.851 443 R HN 0.336 nan 8.270 nan 0.000 0.434 444 Q N 0.374 120.115 119.800 -0.098 0.000 2.170 444 Q HA -0.145 4.199 4.340 0.007 0.000 0.203 444 Q C 1.911 177.847 176.000 -0.108 0.000 0.976 444 Q CA 1.595 57.337 55.803 -0.102 0.000 0.858 444 Q CB -0.034 28.671 28.738 -0.056 0.000 0.907 444 Q HN 0.457 nan 8.270 nan 0.000 0.433 445 I N 0.227 120.719 120.570 -0.130 0.000 2.286 445 I HA -0.220 3.954 4.170 0.007 0.000 0.245 445 I C 2.294 178.371 176.117 -0.066 0.000 1.104 445 I CA 0.656 61.855 61.300 -0.168 0.000 1.397 445 I CB -0.176 37.611 38.000 -0.356 0.000 1.072 445 I HN -0.014 nan 8.210 nan 0.000 0.417 446 V N 1.001 120.925 119.914 0.016 0.000 2.626 446 V HA -0.224 3.901 4.120 0.007 0.000 0.252 446 V C 2.597 178.724 176.094 0.054 0.000 1.067 446 V CA 2.305 64.691 62.300 0.144 0.000 1.081 446 V CB -1.211 30.720 31.823 0.181 0.000 0.686 446 V HN 0.645 nan 8.190 nan 0.000 0.468 447 T N -2.427 112.057 114.554 -0.116 0.000 2.976 447 T HA -0.076 4.279 4.350 0.007 0.000 0.257 447 T C 1.714 176.384 174.700 -0.051 0.000 1.051 447 T CA 1.042 63.048 62.100 -0.156 0.000 1.141 447 T CB -0.134 68.559 68.868 -0.291 0.000 0.881 447 T HN 0.346 nan 8.240 nan 0.000 0.461 448 E N 0.621 120.796 120.200 -0.042 0.000 2.153 448 E HA -0.124 4.230 4.350 0.007 0.000 0.194 448 E C 1.969 178.572 176.600 0.005 0.000 0.988 448 E CA 1.066 57.451 56.400 -0.025 0.000 0.811 448 E CB -0.323 29.358 29.700 -0.032 0.000 0.746 448 E HN 0.790 nan 8.360 nan 0.000 0.466 449 H N -1.216 117.836 119.070 -0.030 0.000 2.403 449 H HA 0.044 4.605 4.556 0.008 0.000 0.298 449 H C 1.830 177.152 175.328 -0.009 0.000 1.059 449 H CA 1.329 57.391 56.048 0.024 0.000 1.363 449 H CB -0.018 29.799 29.762 0.091 0.000 1.410 449 H HN 0.024 nan 8.280 nan 0.000 0.528 450 V N 0.699 120.627 119.914 0.024 0.000 2.469 450 V HA -0.275 3.849 4.120 0.007 0.000 0.251 450 V C 2.197 178.213 176.094 -0.131 0.000 1.064 450 V CA 2.014 64.264 62.300 -0.084 0.000 1.066 450 V CB -0.362 31.487 31.823 0.043 0.000 0.667 450 V HN 0.567 nan 8.190 nan 0.000 0.461 451 Q N -1.036 118.705 119.800 -0.098 0.000 1.990 451 Q HA -0.140 4.204 4.340 0.007 0.000 0.200 451 Q C 2.349 178.260 176.000 -0.147 0.000 0.980 451 Q CA 1.378 57.121 55.803 -0.099 0.000 0.832 451 Q CB -0.344 28.352 28.738 -0.071 0.000 0.897 451 Q HN 0.460 nan 8.270 nan 0.000 0.427 452 L N 1.121 122.237 121.223 -0.177 0.000 2.189 452 L HA -0.172 4.172 4.340 0.007 0.000 0.214 452 L C 1.976 178.685 176.870 -0.267 0.000 1.097 452 L CA 1.289 56.000 54.840 -0.215 0.000 0.764 452 L CB -0.483 41.460 42.059 -0.193 0.000 0.900 452 L HN 0.273 nan 8.230 nan 0.000 0.436 453 L N -0.347 120.705 121.223 -0.285 0.000 2.376 453 L HA -0.109 4.235 4.340 0.007 0.000 0.219 453 L C 2.501 179.260 176.870 -0.186 0.000 1.133 453 L CA 1.153 55.851 54.840 -0.237 0.000 0.816 453 L CB -0.358 41.510 42.059 -0.319 0.000 0.933 453 L HN 0.315 nan 8.230 nan 0.000 0.449 454 Q N -1.621 118.077 119.800 -0.169 0.000 2.204 454 Q HA 0.075 4.419 4.340 0.007 0.000 0.198 454 Q C 2.269 178.191 176.000 -0.131 0.000 0.946 454 Q CA 1.002 56.730 55.803 -0.125 0.000 0.859 454 Q CB -0.314 28.366 28.738 -0.096 0.000 0.946 454 Q HN 0.335 nan 8.270 nan 0.000 0.474 455 V N 1.442 121.260 119.914 -0.160 0.000 2.626 455 V HA -0.179 3.945 4.120 0.007 0.000 0.252 455 V C 2.191 178.151 176.094 -0.223 0.000 1.067 455 V CA 1.144 63.341 62.300 -0.173 0.000 1.081 455 V CB -0.435 31.277 31.823 -0.184 0.000 0.686 455 V HN 0.252 nan 8.190 nan 0.000 0.468 456 I N -0.773 119.634 120.570 -0.272 0.000 2.333 456 I HA -0.111 4.064 4.170 0.007 0.000 0.246 456 I C 2.274 178.287 176.117 -0.173 0.000 1.106 456 I CA 1.086 62.190 61.300 -0.328 0.000 1.411 456 I CB -0.303 37.449 38.000 -0.414 0.000 1.082 456 I HN 0.126 nan 8.210 nan 0.000 0.420 457 K N 1.194 121.525 120.400 -0.116 0.000 2.551 457 K HA -0.028 4.297 4.320 0.007 0.000 0.192 457 K C 1.374 177.938 176.600 -0.059 0.000 1.027 457 K CA 0.430 56.681 56.287 -0.061 0.000 1.059 457 K CB 0.193 32.667 32.500 -0.043 0.000 0.831 457 K HN 0.290 nan 8.250 nan 0.000 0.508 458 K N -0.607 119.744 120.400 -0.082 0.000 2.356 458 K HA 0.036 4.361 4.320 0.007 0.000 0.195 458 K C 1.367 177.931 176.600 -0.060 0.000 1.037 458 K CA 0.758 57.004 56.287 -0.067 0.000 1.014 458 K CB 0.817 33.270 32.500 -0.079 0.000 0.815 458 K HN 0.110 nan 8.250 nan 0.000 0.507 459 T N 0.250 114.762 114.554 -0.070 0.000 3.098 459 T HA 0.013 4.368 4.350 0.007 0.000 0.246 459 T C 0.441 175.125 174.700 -0.026 0.000 0.983 459 T CA -0.256 61.812 62.100 -0.053 0.000 1.094 459 T CB 0.140 68.965 68.868 -0.072 0.000 1.035 459 T HN 0.060 nan 8.240 nan 0.000 0.456 460 E N 3.861 124.050 120.200 -0.020 0.000 1.993 460 E HA 0.253 4.608 4.350 0.007 0.000 0.271 460 E C -0.085 176.528 176.600 0.021 0.000 1.008 460 E CA -0.287 56.124 56.400 0.018 0.000 0.814 460 E CB 0.632 30.372 29.700 0.067 0.000 1.098 460 E HN 0.473 nan 8.360 nan 0.000 0.407 461 T N -0.933 113.631 114.554 0.016 0.000 3.324 461 T HA 0.008 4.362 4.350 0.007 0.000 0.250 461 T C 0.533 175.250 174.700 0.029 0.000 1.059 461 T CA -0.001 62.110 62.100 0.019 0.000 0.951 461 T CB -0.221 68.653 68.868 0.010 0.000 1.030 461 T HN 0.290 nan 8.240 nan 0.000 0.576 462 D N -0.550 119.872 120.400 0.037 0.000 2.398 462 D HA 0.176 4.821 4.640 0.007 0.000 0.210 462 D C 1.614 177.949 176.300 0.059 0.000 1.094 462 D CA -0.137 53.887 54.000 0.041 0.000 0.839 462 D CB 0.083 40.903 40.800 0.032 0.000 0.963 462 D HN 0.111 nan 8.370 nan 0.000 0.506 463 M N 0.603 120.248 119.600 0.076 0.000 2.094 463 M HA 0.078 4.563 4.480 0.007 0.000 0.256 463 M C 0.670 177.044 176.300 0.123 0.000 1.096 463 M CA 1.306 56.674 55.300 0.114 0.000 1.133 463 M CB -1.633 31.050 32.600 0.139 0.000 1.284 463 M HN 0.235 nan 8.290 nan 0.000 0.424 464 S N 0.470 116.235 115.700 0.108 0.000 3.025 464 S HA -0.119 4.356 4.470 0.007 0.000 0.857 464 S C -0.790 173.893 174.600 0.138 0.000 0.978 464 S CA -0.504 57.756 58.200 0.100 0.000 1.339 464 S CB -1.407 61.843 63.200 0.084 0.000 0.955 464 S HN 0.390 nan 8.310 nan 0.000 0.248 465 L N 4.695 125.993 121.223 0.126 0.000 2.325 465 L HA 0.578 4.922 4.340 0.007 0.000 0.278 465 L C 0.744 177.687 176.870 0.121 0.000 1.023 465 L CA -0.416 54.520 54.840 0.160 0.000 0.811 465 L CB 1.455 43.621 42.059 0.179 0.000 1.249 465 L HN 0.984 nan 8.230 nan 0.000 0.431 466 H N 5.707 124.778 119.070 0.001 0.000 3.001 466 H HA 0.028 4.588 4.556 0.007 0.000 0.334 466 H C -1.906 173.384 175.328 -0.064 0.000 1.034 466 H CA -0.744 55.239 56.048 -0.107 0.000 1.420 466 H CB 1.225 30.800 29.762 -0.311 0.000 1.405 466 H HN 0.501 nan 8.280 nan 0.000 0.593 467 P HA -0.225 nan 4.420 nan 0.000 0.216 467 P C 1.754 179.104 177.300 0.083 0.000 1.154 467 P CA 0.984 64.046 63.100 -0.063 0.000 0.865 467 P CB 0.176 31.767 31.700 -0.182 0.000 0.789 468 L N -1.180 120.209 121.223 0.277 0.000 2.093 468 L HA -0.106 4.238 4.340 0.007 0.000 0.208 468 L C 2.119 178.997 176.870 0.014 0.000 1.085 468 L CA 1.737 56.638 54.840 0.102 0.000 0.755 468 L CB -1.295 40.773 42.059 0.015 0.000 0.904 468 L HN -0.096 nan 8.230 nan 0.000 0.435 469 L N -1.272 119.980 121.223 0.050 0.000 2.156 469 L HA -0.171 4.173 4.340 0.007 0.000 0.208 469 L C 2.574 179.510 176.870 0.109 0.000 1.095 469 L CA 0.917 55.759 54.840 0.004 0.000 0.770 469 L CB -0.537 41.589 42.059 0.112 0.000 0.914 469 L HN 0.379 nan 8.230 nan 0.000 0.439 470 Q N 0.037 119.921 119.800 0.140 0.000 2.061 470 Q HA -0.287 4.057 4.340 0.007 0.000 0.204 470 Q C 2.120 178.172 176.000 0.086 0.000 0.984 470 Q CA 2.013 57.899 55.803 0.139 0.000 0.846 470 Q CB -0.150 28.638 28.738 0.082 0.000 0.902 470 Q HN 0.498 nan 8.270 nan 0.000 0.421 471 E N 0.833 121.053 120.200 0.033 0.000 2.058 471 E HA -0.214 4.140 4.350 0.007 0.000 0.194 471 E C 1.928 178.505 176.600 -0.039 0.000 0.997 471 E CA 1.071 57.470 56.400 -0.002 0.000 0.801 471 E CB -0.100 29.592 29.700 -0.014 0.000 0.746 471 E HN 0.337 nan 8.360 nan 0.000 0.450 472 I N -0.030 120.487 120.570 -0.088 0.000 2.179 472 I HA -0.262 3.913 4.170 0.007 0.000 0.242 472 I C 1.973 177.987 176.117 -0.170 0.000 1.088 472 I CA 1.052 62.246 61.300 -0.177 0.000 1.357 472 I CB -0.264 37.583 38.000 -0.254 0.000 1.051 472 I HN 0.207 nan 8.210 nan 0.000 0.409 473 Y N 0.963 121.246 120.300 -0.028 0.000 2.373 473 Y HA -0.166 4.389 4.550 0.008 0.000 0.293 473 Y C 2.115 177.982 175.900 -0.055 0.000 1.129 473 Y CA 0.505 58.578 58.100 -0.045 0.000 1.226 473 Y CB -0.812 37.648 38.460 -0.001 0.000 1.000 473 Y HN 0.040 nan 8.280 nan 0.000 0.549 474 K N 0.920 121.386 120.400 0.109 0.000 2.578 474 K HA -0.258 4.066 4.320 0.007 0.000 0.222 474 K C 0.099 176.718 176.600 0.032 0.000 0.673 474 K CA 2.421 58.739 56.287 0.052 0.000 0.855 474 K CB -0.698 31.812 32.500 0.017 0.000 0.286 474 K HN 0.119 nan 8.250 nan 0.000 1.046 475 D N 0.601 121.001 120.400 0.000 0.000 3.168 475 D HA 0.067 4.711 4.640 0.007 0.000 0.255 475 D C 0.853 177.130 176.300 -0.038 0.000 1.314 475 D CA -0.086 53.917 54.000 0.005 0.000 0.900 475 D CB 0.192 41.003 40.800 0.017 0.000 1.072 475 D HN 0.164 nan 8.370 nan 0.000 0.487 476 L N 0.107 121.274 121.223 -0.093 0.000 1.971 476 L HA 0.013 4.358 4.340 0.007 0.000 0.208 476 L C 0.016 176.689 176.870 -0.328 0.000 1.083 476 L CA 1.754 56.399 54.840 -0.324 0.000 0.753 476 L CB -0.072 41.860 42.059 -0.212 0.000 0.893 476 L HN 0.040 nan 8.230 nan 0.000 0.436 477 Y N 0.000 120.364 120.300 0.107 0.000 2.660 477 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 477 Y CA 0.000 58.168 58.100 0.114 0.000 1.940 477 Y CB 0.000 38.528 38.460 0.113 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758