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 2zk0_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.001 0.000 0.812 208 S N 1.269 116.967 115.700 -0.003 0.000 2.489 208 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 208 S C 1.745 176.346 174.600 0.001 0.000 0.995 208 S CA 0.706 58.904 58.200 -0.005 0.000 0.934 208 S CB 0.015 63.208 63.200 -0.011 0.000 0.771 208 S HN 0.570 nan 8.310 nan 0.000 0.522 209 A N 2.422 125.244 122.820 0.004 0.000 1.972 209 A HA -0.099 4.220 4.320 -0.000 0.000 0.219 209 A C 1.944 179.536 177.584 0.013 0.000 1.169 209 A CA 1.543 53.586 52.037 0.009 0.000 0.635 209 A CB -0.623 18.381 19.000 0.007 0.000 0.810 209 A HN 0.465 nan 8.150 nan 0.000 0.446 210 D N -0.047 120.359 120.400 0.009 0.000 2.183 210 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 210 D C 1.921 178.232 176.300 0.018 0.000 0.969 210 D CA 0.836 54.843 54.000 0.011 0.000 0.842 210 D CB -0.131 40.673 40.800 0.006 0.000 0.957 210 D HN 0.478 nan 8.370 nan 0.000 0.484 211 L N 0.404 121.636 121.223 0.015 0.000 2.109 211 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 211 L C 2.438 179.326 176.870 0.030 0.000 1.086 211 L CA 0.644 55.495 54.840 0.019 0.000 0.760 211 L CB -0.181 41.880 42.059 0.004 0.000 0.910 211 L HN -0.138 nan 8.230 nan 0.000 0.437 212 R N 0.480 120.996 120.500 0.027 0.000 2.090 212 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 212 R C 2.327 178.663 176.300 0.059 0.000 1.110 212 R CA 1.266 57.388 56.100 0.036 0.000 0.973 212 R CB -0.926 29.389 30.300 0.025 0.000 0.869 212 R HN 0.305 nan 8.270 nan 0.000 0.440 213 A N 1.316 124.168 122.820 0.054 0.000 1.902 213 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 213 A C 2.169 179.816 177.584 0.105 0.000 1.181 213 A CA 1.208 53.286 52.037 0.069 0.000 0.623 213 A CB -0.542 18.483 19.000 0.042 0.000 0.818 213 A HN 0.217 nan 8.150 nan 0.000 0.443 214 L N -0.242 121.034 121.223 0.089 0.000 2.046 214 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 214 L C 2.647 179.623 176.870 0.176 0.000 1.077 214 L CA 2.185 57.098 54.840 0.122 0.000 0.747 214 L CB -0.835 41.273 42.059 0.081 0.000 0.896 214 L HN 0.346 nan 8.230 nan 0.000 0.432 215 A N -0.726 122.173 122.820 0.132 0.000 1.877 215 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 215 A C 2.251 179.942 177.584 0.179 0.000 1.186 215 A CA 1.843 53.959 52.037 0.132 0.000 0.620 215 A CB -0.555 18.491 19.000 0.078 0.000 0.822 215 A HN 0.368 nan 8.150 nan 0.000 0.443 216 K N -0.615 119.887 120.400 0.171 0.000 2.063 216 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 216 K C 1.893 178.620 176.600 0.212 0.000 1.048 216 K CA 1.936 58.342 56.287 0.198 0.000 0.928 216 K CB -0.778 31.811 32.500 0.149 0.000 0.713 216 K HN 0.795 nan 8.250 nan 0.000 0.442 217 H N 0.119 119.260 119.070 0.119 0.000 2.293 217 H HA 0.007 4.563 4.556 -0.001 0.000 0.300 217 H C 1.711 177.127 175.328 0.146 0.000 1.082 217 H CA 1.937 58.047 56.048 0.102 0.000 1.308 217 H CB -0.195 29.609 29.762 0.069 0.000 1.375 217 H HN 0.065 nan 8.280 nan 0.000 0.495 218 L N -0.793 120.502 121.223 0.120 0.000 2.083 218 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 218 L C 2.266 179.327 176.870 0.317 0.000 1.083 218 L CA 1.260 56.206 54.840 0.176 0.000 0.752 218 L CB -0.597 41.632 42.059 0.283 0.000 0.899 218 L HN 0.355 nan 8.230 nan 0.000 0.433 219 Y N 1.207 121.579 120.300 0.119 0.000 2.224 219 Y HA -0.291 4.259 4.550 -0.000 0.000 0.289 219 Y C 2.255 178.253 175.900 0.164 0.000 1.146 219 Y CA 1.670 59.833 58.100 0.105 0.000 1.182 219 Y CB -0.450 38.038 38.460 0.047 0.000 0.983 219 Y HN 0.255 nan 8.280 nan 0.000 0.524 220 D N -0.867 119.532 120.400 -0.001 0.000 2.097 220 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 220 D C 2.082 178.348 176.300 -0.058 0.000 0.989 220 D CA 1.955 55.883 54.000 -0.119 0.000 0.827 220 D CB -0.115 40.641 40.800 -0.072 0.000 0.966 220 D HN 0.341 nan 8.370 nan 0.000 0.456 221 S N -1.081 114.606 115.700 -0.022 0.000 2.402 221 S HA -0.143 4.326 4.470 -0.000 0.000 0.229 221 S C 1.775 176.499 174.600 0.205 0.000 1.021 221 S CA 0.698 58.916 58.200 0.030 0.000 0.974 221 S CB -0.592 62.572 63.200 -0.059 0.000 0.800 221 S HN 0.462 nan 8.310 nan 0.000 0.484 222 Y N 2.202 122.620 120.300 0.197 0.000 2.163 222 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 222 Y C 1.925 177.887 175.900 0.103 0.000 1.136 222 Y CA 1.263 59.454 58.100 0.151 0.000 1.147 222 Y CB -0.347 38.242 38.460 0.215 0.000 0.987 222 Y HN 0.130 nan 8.280 nan 0.000 0.509 223 I N 0.372 121.039 120.570 0.162 0.000 2.286 223 I HA -0.314 3.855 4.170 -0.000 0.000 0.248 223 I C 2.185 178.255 176.117 -0.078 0.000 1.115 223 I CA 1.638 62.942 61.300 0.006 0.000 1.392 223 I CB -0.372 37.554 38.000 -0.122 0.000 1.065 223 I HN 0.230 nan 8.210 nan 0.000 0.418 224 K N 0.212 120.559 120.400 -0.088 0.000 2.148 224 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 224 K C 2.093 178.584 176.600 -0.182 0.000 1.050 224 K CA 1.415 57.637 56.287 -0.109 0.000 0.942 224 K CB -0.056 32.393 32.500 -0.085 0.000 0.724 224 K HN 0.181 nan 8.250 nan 0.000 0.446 225 S N 0.004 115.516 115.700 -0.313 0.000 2.486 225 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 225 S C -0.098 174.025 174.600 -0.794 0.000 1.011 225 S CA 0.291 58.147 58.200 -0.575 0.000 0.921 225 S CB 0.168 62.921 63.200 -0.745 0.000 0.785 225 S HN 0.058 nan 8.310 nan 0.000 0.517 226 F N 1.293 121.077 119.950 -0.276 0.000 2.445 226 F HA 0.426 4.953 4.527 -0.000 0.000 0.348 226 F C -2.022 173.653 175.800 -0.208 0.000 1.125 226 F CA -2.563 55.255 58.000 -0.303 0.000 0.983 226 F CB 1.069 39.739 39.000 -0.551 0.000 1.198 226 F HN -0.130 nan 8.300 nan 0.000 0.436 227 P HA -0.175 nan 4.420 nan 0.000 0.214 227 P C 0.263 177.583 177.300 0.033 0.000 1.163 227 P CA 0.988 64.098 63.100 0.016 0.000 0.883 227 P CB 0.331 32.042 31.700 0.019 0.000 0.788 228 L N 1.002 122.251 121.223 0.043 0.000 2.328 228 L HA 0.231 4.571 4.340 -0.000 0.000 0.280 228 L C 0.457 177.347 176.870 0.033 0.000 1.111 228 L CA -0.365 54.501 54.840 0.044 0.000 0.909 228 L CB -0.844 41.245 42.059 0.049 0.000 1.277 228 L HN -0.012 nan 8.230 nan 0.000 0.433 229 T N 0.087 114.677 114.554 0.060 0.000 2.754 229 T HA 0.174 4.524 4.350 -0.000 0.000 0.286 229 T C 1.105 175.879 174.700 0.125 0.000 0.997 229 T CA -0.212 61.954 62.100 0.110 0.000 0.982 229 T CB 0.826 69.812 68.868 0.195 0.000 1.027 229 T HN 0.601 nan 8.240 nan 0.000 0.529 230 K N 0.024 120.528 120.400 0.172 0.000 2.155 230 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 230 K C 2.418 179.085 176.600 0.111 0.000 1.052 230 K CA 0.961 57.327 56.287 0.133 0.000 0.948 230 K CB -0.790 31.792 32.500 0.135 0.000 0.728 230 K HN 0.701 nan 8.250 nan 0.000 0.448 231 A N 1.729 124.626 122.820 0.127 0.000 1.883 231 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 231 A C 2.062 179.695 177.584 0.082 0.000 1.186 231 A CA 1.870 53.967 52.037 0.100 0.000 0.624 231 A CB -0.499 18.573 19.000 0.120 0.000 0.822 231 A HN 0.364 nan 8.150 nan 0.000 0.444 232 K N -0.508 119.944 120.400 0.087 0.000 2.057 232 K HA -0.032 4.287 4.320 -0.000 0.000 0.206 232 K C 2.179 178.820 176.600 0.068 0.000 1.050 232 K CA 1.088 57.418 56.287 0.070 0.000 0.935 232 K CB -0.326 32.216 32.500 0.069 0.000 0.715 232 K HN 0.364 nan 8.250 nan 0.000 0.439 233 A N 1.712 124.579 122.820 0.078 0.000 1.908 233 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 233 A C 2.039 179.665 177.584 0.071 0.000 1.181 233 A CA 1.397 53.484 52.037 0.083 0.000 0.627 233 A CB -0.437 18.619 19.000 0.093 0.000 0.818 233 A HN 0.224 nan 8.150 nan 0.000 0.445 234 R N -0.421 120.117 120.500 0.063 0.000 2.090 234 R HA 0.033 4.373 4.340 -0.000 0.000 0.228 234 R C 2.369 178.686 176.300 0.028 0.000 1.110 234 R CA 1.344 57.471 56.100 0.045 0.000 0.973 234 R CB -1.397 28.928 30.300 0.042 0.000 0.869 234 R HN 0.528 nan 8.270 nan 0.000 0.440 235 A N 1.093 123.932 122.820 0.032 0.000 1.972 235 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 235 A C 2.272 179.864 177.584 0.013 0.000 1.169 235 A CA 1.065 53.115 52.037 0.022 0.000 0.635 235 A CB -0.445 18.572 19.000 0.029 0.000 0.810 235 A HN 0.191 nan 8.150 nan 0.000 0.446 236 I N -0.755 119.828 120.570 0.021 0.000 2.353 236 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 236 I C 2.203 178.303 176.117 -0.028 0.000 1.119 236 I CA 0.854 62.161 61.300 0.012 0.000 1.417 236 I CB -0.162 37.861 38.000 0.039 0.000 1.078 236 I HN 0.276 nan 8.210 nan 0.000 0.421 237 L N 0.016 121.221 121.223 -0.030 0.000 2.179 237 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 237 L C 2.706 179.524 176.870 -0.087 0.000 1.096 237 L CA 1.561 56.347 54.840 -0.090 0.000 0.779 237 L CB -0.635 41.401 42.059 -0.039 0.000 0.922 237 L HN 0.371 nan 8.230 nan 0.000 0.443 238 T N -3.846 110.683 114.554 -0.043 0.000 2.937 238 T HA 0.156 4.505 4.350 -0.000 0.000 0.260 238 T C 1.351 176.028 174.700 -0.038 0.000 1.051 238 T CA 0.725 62.803 62.100 -0.037 0.000 1.141 238 T CB 0.341 69.199 68.868 -0.016 0.000 0.879 238 T HN 0.382 nan 8.240 nan 0.000 0.459 239 G N 1.014 109.796 108.800 -0.031 0.000 2.188 239 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.112 239 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.112 239 G C -0.387 174.506 174.900 -0.013 0.000 1.048 239 G CA -0.722 44.362 45.100 -0.026 0.000 0.720 239 G HN 0.581 nan 8.290 nan 0.000 0.487 240 K N 0.661 121.057 120.400 -0.006 0.000 2.174 240 K HA 0.501 4.821 4.320 -0.000 0.000 0.275 240 K C 1.846 178.449 176.600 0.005 0.000 1.015 240 K CA 0.132 56.419 56.287 0.001 0.000 0.933 240 K CB 1.176 33.680 32.500 0.006 0.000 1.025 240 K HN 0.237 nan 8.250 nan 0.000 0.463 241 T N -2.495 112.062 114.554 0.006 0.000 3.051 241 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 241 T C 1.682 176.388 174.700 0.012 0.000 1.127 241 T CA 1.432 63.537 62.100 0.008 0.000 1.107 241 T CB -0.579 68.293 68.868 0.006 0.000 0.898 241 T HN 0.720 nan 8.240 nan 0.000 0.517 242 T N -1.076 113.486 114.554 0.014 0.000 2.977 242 T HA 0.056 4.406 4.350 -0.000 0.000 0.271 242 T C 0.044 174.757 174.700 0.021 0.000 1.105 242 T CA 0.778 62.889 62.100 0.018 0.000 1.116 242 T CB -0.391 68.489 68.868 0.021 0.000 0.878 242 T HN 0.539 nan 8.240 nan 0.000 0.509 243 D N -0.763 119.649 120.400 0.020 0.000 2.652 243 D HA 0.586 5.226 4.640 -0.000 0.000 0.285 243 D C -0.900 175.414 176.300 0.022 0.000 1.173 243 D CA -0.892 53.122 54.000 0.024 0.000 0.981 243 D CB 1.529 42.347 40.800 0.030 0.000 1.440 243 D HN 0.079 nan 8.370 nan 0.000 0.485 244 K N -0.177 120.240 120.400 0.028 0.000 2.139 244 K HA 0.698 5.018 4.320 -0.000 0.000 0.243 244 K C -0.552 176.069 176.600 0.034 0.000 0.983 244 K CA -0.795 55.511 56.287 0.030 0.000 0.890 244 K CB 1.340 33.861 32.500 0.036 0.000 1.090 244 K HN 0.219 nan 8.250 nan 0.000 0.445 245 S N 2.589 118.310 115.700 0.035 0.000 2.580 245 S HA 0.234 4.703 4.470 -0.000 0.000 0.274 245 S C -1.941 172.702 174.600 0.073 0.000 1.329 245 S CA -0.954 57.267 58.200 0.034 0.000 1.036 245 S CB 0.255 63.472 63.200 0.029 0.000 0.919 245 S HN 0.476 nan 8.310 nan 0.000 0.515 246 P HA 0.400 nan 4.420 nan 0.000 0.285 246 P C -1.047 176.372 177.300 0.199 0.000 1.269 246 P CA -0.671 62.519 63.100 0.151 0.000 0.844 246 P CB 0.629 32.422 31.700 0.155 0.000 1.094 247 F N 1.897 121.922 119.950 0.123 0.000 2.412 247 F HA 0.291 4.818 4.527 -0.000 0.000 0.348 247 F C -0.505 175.406 175.800 0.184 0.000 1.102 247 F CA -0.349 57.727 58.000 0.126 0.000 1.196 247 F CB 0.797 39.861 39.000 0.107 0.000 1.144 247 F HN -0.013 nan 8.300 nan 0.000 0.541 248 V N 7.825 127.436 119.914 -0.505 0.000 2.394 248 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 248 V C 0.162 176.091 176.094 -0.274 0.000 1.031 248 V CA -0.702 61.497 62.300 -0.169 0.000 0.881 248 V CB 1.377 33.219 31.823 0.031 0.000 0.982 248 V HN 0.571 nan 8.190 nan 0.000 0.451 249 I N 6.340 126.851 120.570 -0.099 0.000 2.347 249 I HA 0.254 4.424 4.170 -0.000 0.000 0.283 249 I C 0.239 176.190 176.117 -0.277 0.000 1.058 249 I CA -0.230 60.910 61.300 -0.266 0.000 1.202 249 I CB 0.497 38.371 38.000 -0.209 0.000 1.386 249 I HN 0.876 nan 8.210 nan 0.000 0.475 250 Y N 3.412 123.509 120.300 -0.338 0.000 2.500 250 Y HA 0.408 4.958 4.550 -0.000 0.000 0.246 250 Y C -0.097 175.694 175.900 -0.181 0.000 1.146 250 Y CA -0.756 57.238 58.100 -0.177 0.000 1.230 250 Y CB 0.235 38.651 38.460 -0.073 0.000 1.214 250 Y HN 0.472 nan 8.280 nan 0.000 0.526 251 D N -2.081 117.745 120.400 -0.956 0.000 2.738 251 D HA 0.075 4.715 4.640 -0.000 0.000 0.308 251 D C 0.587 176.525 176.300 -0.604 0.000 1.311 251 D CA -0.629 53.047 54.000 -0.541 0.000 0.799 251 D CB 0.366 40.953 40.800 -0.355 0.000 1.332 251 D HN -0.117 nan 8.370 nan 0.000 0.441 252 M N 0.411 119.960 119.600 -0.084 0.000 2.144 252 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 252 M C 1.485 177.722 176.300 -0.105 0.000 1.067 252 M CA 1.853 57.153 55.300 -0.001 0.000 1.095 252 M CB -1.598 31.050 32.600 0.080 0.000 1.365 252 M HN 0.623 nan 8.290 nan 0.000 0.406 253 N N -0.747 117.860 118.700 -0.155 0.000 2.333 253 N HA -0.029 4.710 4.740 -0.000 0.000 0.178 253 N C 1.531 176.966 175.510 -0.125 0.000 1.018 253 N CA 1.069 54.056 53.050 -0.105 0.000 0.882 253 N CB 0.242 38.690 38.487 -0.066 0.000 0.984 253 N HN 0.178 nan 8.380 nan 0.000 0.434 254 S N 0.518 116.024 115.700 -0.323 0.000 2.382 254 S HA -0.123 4.346 4.470 -0.000 0.000 0.228 254 S C 1.749 176.330 174.600 -0.031 0.000 1.027 254 S CA 0.645 58.706 58.200 -0.233 0.000 0.991 254 S CB -0.352 62.430 63.200 -0.695 0.000 0.823 254 S HN 0.313 nan 8.310 nan 0.000 0.469 255 L N 1.591 122.681 121.223 -0.221 0.000 2.012 255 L HA -0.071 4.268 4.340 -0.000 0.000 0.210 255 L C 2.226 179.120 176.870 0.040 0.000 1.073 255 L CA 1.765 56.542 54.840 -0.106 0.000 0.748 255 L CB -0.532 41.439 42.059 -0.147 0.000 0.891 255 L HN 0.282 nan 8.230 nan 0.000 0.431 256 M N -1.800 117.813 119.600 0.021 0.000 2.065 256 M HA -0.305 4.175 4.480 -0.000 0.000 0.259 256 M C 2.353 178.689 176.300 0.060 0.000 1.071 256 M CA 2.302 57.630 55.300 0.046 0.000 1.109 256 M CB -0.380 32.236 32.600 0.027 0.000 1.313 256 M HN 0.329 nan 8.290 nan 0.000 0.408 257 M N 0.239 119.880 119.600 0.069 0.000 2.267 257 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 257 M C 1.966 178.203 176.300 -0.104 0.000 1.063 257 M CA 1.598 56.906 55.300 0.012 0.000 1.090 257 M CB -0.949 31.737 32.600 0.144 0.000 1.392 257 M HN 0.399 nan 8.290 nan 0.000 0.422 258 G N -1.082 107.803 108.800 0.143 0.000 2.469 258 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 258 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 258 G C 1.405 176.413 174.900 0.181 0.000 1.150 258 G CA 1.174 46.401 45.100 0.212 0.000 0.763 258 G HN 0.408 nan 8.290 nan 0.000 0.561 259 E N 0.755 121.097 120.200 0.237 0.000 2.021 259 E HA -0.107 4.243 4.350 -0.000 0.000 0.200 259 E C 2.283 178.803 176.600 -0.134 0.000 1.015 259 E CA 1.434 57.948 56.400 0.189 0.000 0.824 259 E CB -0.181 29.624 29.700 0.175 0.000 0.762 259 E HN 0.321 nan 8.360 nan 0.000 0.454 260 D N 0.090 120.418 120.400 -0.120 0.000 2.157 260 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 260 D C 1.866 178.027 176.300 -0.232 0.000 0.995 260 D CA 1.379 55.281 54.000 -0.164 0.000 0.860 260 D CB -0.329 40.390 40.800 -0.135 0.000 1.016 260 D HN -0.045 nan 8.370 nan 0.000 0.452 261 K N 0.502 120.729 120.400 -0.290 0.000 1.986 261 K HA -0.125 4.195 4.320 -0.000 0.000 0.230 261 K C 0.801 177.253 176.600 -0.245 0.000 1.048 261 K CA 0.744 56.847 56.287 -0.307 0.000 1.008 261 K CB -0.586 31.580 32.500 -0.558 0.000 0.737 261 K HN 0.190 nan 8.250 nan 0.000 0.447 262 I N 2.117 122.552 120.570 -0.224 0.000 2.581 262 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 262 I C 0.156 175.871 176.117 -0.670 0.000 1.129 262 I CA 0.098 61.292 61.300 -0.177 0.000 1.397 262 I CB -0.022 38.106 38.000 0.213 0.000 1.399 262 I HN 0.174 nan 8.210 nan 0.000 0.537 263 K N 6.812 126.905 120.400 -0.512 0.000 2.253 263 K HA 0.389 4.709 4.320 -0.000 0.000 0.277 263 K C -0.063 176.252 176.600 -0.475 0.000 1.053 263 K CA -0.254 55.654 56.287 -0.633 0.000 0.892 263 K CB 0.528 32.851 32.500 -0.294 0.000 1.102 263 K HN 0.397 nan 8.250 nan 0.000 0.469 264 F N 2.385 122.376 119.950 0.068 0.000 2.619 264 F HA 0.308 4.835 4.527 -0.001 0.000 0.281 264 F C 1.476 177.316 175.800 0.067 0.000 1.065 264 F CA -0.671 57.405 58.000 0.127 0.000 1.304 264 F CB -0.083 39.038 39.000 0.203 0.000 1.059 264 F HN 0.624 nan 8.300 nan 0.000 0.648 265 K N 0.607 121.163 120.400 0.261 0.000 3.518 265 K HA -0.406 3.913 4.320 -0.000 0.000 0.287 265 K C 1.021 177.746 176.600 0.209 0.000 0.935 265 K CA 2.136 58.513 56.287 0.151 0.000 1.201 265 K CB -1.871 30.628 32.500 -0.002 0.000 1.453 265 K HN 0.578 nan 8.250 nan 0.000 0.443 266 H N 0.070 119.297 119.070 0.261 0.000 2.371 266 H HA -0.039 4.516 4.556 -0.000 0.000 0.292 266 H C 0.716 176.194 175.328 0.250 0.000 1.066 266 H CA 2.044 58.245 56.048 0.256 0.000 1.153 266 H CB 0.043 29.974 29.762 0.283 0.000 1.375 266 H HN 0.139 nan 8.280 nan 0.000 0.558 267 I N 0.579 121.366 120.570 0.361 0.000 2.476 267 I HA 0.151 4.321 4.170 -0.000 0.000 0.281 267 I C -0.172 176.038 176.117 0.154 0.000 1.040 267 I CA -0.042 61.381 61.300 0.204 0.000 1.094 267 I CB 1.379 39.444 38.000 0.109 0.000 1.219 267 I HN 0.170 nan 8.210 nan 0.000 0.450 268 T N 6.729 121.411 114.554 0.215 0.000 2.908 268 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 268 T C -2.598 172.183 174.700 0.135 0.000 1.034 268 T CA -1.494 60.752 62.100 0.242 0.000 1.010 268 T CB 1.504 70.543 68.868 0.284 0.000 1.068 268 T HN 0.252 nan 8.240 nan 0.000 0.481 269 P HA -0.107 nan 4.420 nan 0.000 0.271 269 P C -1.322 176.014 177.300 0.060 0.000 1.138 269 P CA 0.375 63.518 63.100 0.072 0.000 0.756 269 P CB 0.162 31.901 31.700 0.066 0.000 0.712 270 L N 2.935 124.185 121.223 0.045 0.000 2.408 270 L HA 0.098 4.437 4.340 -0.000 0.000 0.260 270 L C -0.391 176.496 176.870 0.029 0.000 1.305 270 L CA 0.112 54.975 54.840 0.038 0.000 0.850 270 L CB 0.400 42.483 42.059 0.040 0.000 1.004 270 L HN 0.686 nan 8.230 nan 0.000 0.506 271 Q N 0.390 120.207 119.800 0.028 0.000 0.317 271 Q HA -0.240 4.100 4.340 -0.000 0.000 0.301 271 Q C 0.324 176.338 176.000 0.023 0.000 1.090 271 Q CA 1.196 57.013 55.803 0.023 0.000 0.217 271 Q CB -0.760 27.990 28.738 0.020 0.000 5.644 271 Q HN 0.752 nan 8.270 nan 0.000 0.298 272 E N 0.645 120.857 120.200 0.020 0.000 2.682 272 E HA -0.154 4.195 4.350 -0.000 0.000 0.274 272 E C 1.010 177.622 176.600 0.019 0.000 1.425 272 E CA 0.445 56.857 56.400 0.020 0.000 1.263 272 E CB 0.007 29.718 29.700 0.018 0.000 0.949 272 E HN 0.662 nan 8.360 nan 0.000 0.533 273 Q N 0.778 120.590 119.800 0.020 0.000 2.541 273 Q HA -0.097 4.243 4.340 -0.000 0.000 0.216 273 Q C 1.174 177.177 176.000 0.005 0.000 0.968 273 Q CA 1.220 57.033 55.803 0.016 0.000 0.989 273 Q CB -0.078 28.673 28.738 0.022 0.000 0.991 273 Q HN 0.520 nan 8.270 nan 0.000 0.549 274 S N 1.057 116.762 115.700 0.008 0.000 2.345 274 S HA -0.116 4.354 4.470 -0.000 0.000 0.219 274 S C 1.100 175.701 174.600 0.001 0.000 1.031 274 S CA 0.936 59.140 58.200 0.007 0.000 0.984 274 S CB -0.013 63.193 63.200 0.011 0.000 0.874 274 S HN 0.498 nan 8.310 nan 0.000 0.451 275 K N 2.999 123.401 120.400 0.004 0.000 2.449 275 K HA 0.075 4.395 4.320 -0.000 0.000 0.237 275 K C -0.433 176.154 176.600 -0.021 0.000 1.265 275 K CA 0.088 56.375 56.287 -0.001 0.000 1.193 275 K CB -0.802 31.706 32.500 0.012 0.000 1.515 275 K HN 0.277 nan 8.250 nan 0.000 0.259 276 E N 1.458 121.637 120.200 -0.035 0.000 3.417 276 E HA -0.209 4.141 4.350 -0.000 0.000 0.279 276 E C 1.143 177.687 176.600 -0.093 0.000 0.851 276 E CA 0.588 56.951 56.400 -0.061 0.000 0.980 276 E CB 0.588 30.241 29.700 -0.078 0.000 0.934 276 E HN 0.461 nan 8.360 nan 0.000 0.541 277 V N 4.552 124.433 119.914 -0.054 0.000 2.313 277 V HA -0.387 3.733 4.120 -0.000 0.000 0.253 277 V C 1.946 177.965 176.094 -0.125 0.000 1.070 277 V CA 2.893 65.173 62.300 -0.033 0.000 1.057 277 V CB -0.500 31.348 31.823 0.042 0.000 0.653 277 V HN 0.851 nan 8.190 nan 0.000 0.450 278 A N 0.167 122.856 122.820 -0.217 0.000 1.859 278 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 278 A C 2.170 179.372 177.584 -0.637 0.000 1.198 278 A CA 2.547 54.318 52.037 -0.443 0.000 0.629 278 A CB -0.802 17.891 19.000 -0.512 0.000 0.830 278 A HN 0.645 nan 8.150 nan 0.000 0.446 279 I N -1.014 119.199 120.570 -0.595 0.000 2.163 279 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 279 I C 2.763 178.775 176.117 -0.176 0.000 1.085 279 I CA 1.935 62.984 61.300 -0.418 0.000 1.347 279 I CB -0.465 37.413 38.000 -0.203 0.000 1.044 279 I HN 0.435 nan 8.210 nan 0.000 0.408 280 R N 1.548 121.966 120.500 -0.136 0.000 2.091 280 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 280 R C 2.294 178.527 176.300 -0.111 0.000 1.136 280 R CA 1.781 57.833 56.100 -0.080 0.000 0.959 280 R CB -0.275 29.994 30.300 -0.052 0.000 0.856 280 R HN 0.327 nan 8.270 nan 0.000 0.437 281 I N -0.072 120.423 120.570 -0.125 0.000 2.315 281 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 281 I C 2.151 178.179 176.117 -0.147 0.000 1.117 281 I CA 0.965 62.191 61.300 -0.123 0.000 1.404 281 I CB -0.315 37.644 38.000 -0.069 0.000 1.071 281 I HN 0.169 nan 8.210 nan 0.000 0.419 282 F N 1.769 121.542 119.950 -0.294 0.000 2.146 282 F HA -0.225 4.301 4.527 -0.000 0.000 0.298 282 F C 2.707 178.325 175.800 -0.304 0.000 1.096 282 F CA 1.615 59.440 58.000 -0.292 0.000 1.275 282 F CB -0.247 38.555 39.000 -0.331 0.000 1.008 282 F HN 0.036 nan 8.300 nan 0.000 0.480 283 Q N 0.071 119.744 119.800 -0.213 0.000 2.084 283 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 283 Q C 2.524 178.165 176.000 -0.598 0.000 0.978 283 Q CA 1.463 57.021 55.803 -0.408 0.000 0.844 283 Q CB -1.206 27.429 28.738 -0.171 0.000 0.898 283 Q HN 0.573 nan 8.270 nan 0.000 0.426 284 G N 0.936 109.523 108.800 -0.354 0.000 2.453 284 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.215 284 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.215 284 G C 1.689 176.309 174.900 -0.467 0.000 1.201 284 G CA 1.028 45.919 45.100 -0.349 0.000 0.784 284 G HN 0.513 nan 8.290 nan 0.000 0.545 285 C N 0.151 119.194 119.300 -0.428 0.000 2.409 285 C HA -0.013 4.446 4.460 -0.000 0.000 0.288 285 C C 2.689 177.391 174.990 -0.481 0.000 1.395 285 C CA 1.404 60.180 59.018 -0.403 0.000 1.792 285 C CB -1.123 26.396 27.740 -0.369 0.000 1.847 285 C HN 0.547 nan 8.230 nan 0.000 0.534 286 Q N -0.838 118.568 119.800 -0.657 0.000 1.994 286 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 286 Q C 1.974 177.743 176.000 -0.384 0.000 0.976 286 Q CA 1.554 56.987 55.803 -0.617 0.000 0.828 286 Q CB -0.285 27.964 28.738 -0.815 0.000 0.894 286 Q HN 0.726 nan 8.270 nan 0.000 0.432 287 F N 0.529 120.369 119.950 -0.183 0.000 2.293 287 F HA -0.105 4.421 4.527 -0.000 0.000 0.300 287 F C 2.366 178.085 175.800 -0.136 0.000 1.086 287 F CA 0.790 58.740 58.000 -0.084 0.000 1.375 287 F CB -0.485 38.613 39.000 0.164 0.000 1.045 287 F HN 0.027 nan 8.300 nan 0.000 0.516 288 R N 0.799 121.207 120.500 -0.154 0.000 2.075 288 R HA -0.087 4.252 4.340 -0.000 0.000 0.232 288 R C 2.109 178.354 176.300 -0.092 0.000 1.126 288 R CA 1.907 57.938 56.100 -0.115 0.000 0.963 288 R CB -1.069 29.126 30.300 -0.175 0.000 0.858 288 R HN 0.095 nan 8.270 nan 0.000 0.435 289 S N -0.123 115.489 115.700 -0.147 0.000 2.359 289 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 289 S C 2.002 176.505 174.600 -0.162 0.000 1.035 289 S CA 1.490 59.590 58.200 -0.167 0.000 1.018 289 S CB -0.496 62.610 63.200 -0.157 0.000 0.876 289 S HN 0.165 nan 8.310 nan 0.000 0.448 290 V N 1.967 121.798 119.914 -0.139 0.000 2.324 290 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 290 V C 2.364 178.394 176.094 -0.107 0.000 1.060 290 V CA 1.912 64.100 62.300 -0.186 0.000 1.042 290 V CB -0.784 30.858 31.823 -0.302 0.000 0.650 290 V HN 0.500 nan 8.190 nan 0.000 0.450 291 E N 0.172 120.352 120.200 -0.033 0.000 2.031 291 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 291 E C 2.361 178.944 176.600 -0.028 0.000 0.994 291 E CA 1.371 57.768 56.400 -0.005 0.000 0.800 291 E CB -0.445 29.285 29.700 0.050 0.000 0.752 291 E HN 0.596 nan 8.360 nan 0.000 0.447 292 A N 0.960 123.751 122.820 -0.049 0.000 1.892 292 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 292 A C 2.533 180.080 177.584 -0.062 0.000 1.188 292 A CA 1.511 53.521 52.037 -0.045 0.000 0.631 292 A CB -0.908 18.022 19.000 -0.116 0.000 0.822 292 A HN 0.139 nan 8.150 nan 0.000 0.447 293 V N 0.094 119.929 119.914 -0.131 0.000 2.282 293 V HA -0.381 3.738 4.120 -0.000 0.000 0.249 293 V C 2.696 178.743 176.094 -0.077 0.000 1.057 293 V CA 2.485 64.702 62.300 -0.139 0.000 1.032 293 V CB -0.999 30.717 31.823 -0.178 0.000 0.645 293 V HN 0.706 nan 8.190 nan 0.000 0.447 294 Q N -0.472 119.289 119.800 -0.065 0.000 2.096 294 Q HA -0.257 4.082 4.340 -0.000 0.000 0.204 294 Q C 2.227 178.191 176.000 -0.060 0.000 0.982 294 Q CA 1.918 57.691 55.803 -0.051 0.000 0.850 294 Q CB -0.238 28.475 28.738 -0.042 0.000 0.901 294 Q HN 0.708 nan 8.270 nan 0.000 0.422 295 E N 0.546 120.714 120.200 -0.055 0.000 2.072 295 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 295 E C 1.948 178.468 176.600 -0.135 0.000 0.985 295 E CA 0.831 57.157 56.400 -0.123 0.000 0.801 295 E CB -0.032 29.646 29.700 -0.037 0.000 0.750 295 E HN 0.364 nan 8.360 nan 0.000 0.452 296 I N 0.868 121.477 120.570 0.065 0.000 2.394 296 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 296 I C 2.309 178.449 176.117 0.037 0.000 1.136 296 I CA 0.913 62.309 61.300 0.159 0.000 1.425 296 I CB -0.227 37.835 38.000 0.103 0.000 1.079 296 I HN 0.081 nan 8.210 nan 0.000 0.425 297 T N -0.005 114.532 114.554 -0.029 0.000 2.708 297 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 297 T C 1.833 176.492 174.700 -0.068 0.000 1.037 297 T CA 1.593 63.662 62.100 -0.051 0.000 1.146 297 T CB -0.228 68.622 68.868 -0.030 0.000 0.865 297 T HN 0.432 nan 8.240 nan 0.000 0.435 298 E N -0.329 119.825 120.200 -0.078 0.000 2.110 298 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 298 E C 2.007 178.545 176.600 -0.104 0.000 0.988 298 E CA 0.965 57.309 56.400 -0.094 0.000 0.804 298 E CB -0.197 29.427 29.700 -0.126 0.000 0.745 298 E HN 0.609 nan 8.360 nan 0.000 0.458 299 Y N 0.825 120.967 120.300 -0.262 0.000 2.163 299 Y HA -0.140 4.410 4.550 -0.001 0.000 0.288 299 Y C 2.129 177.932 175.900 -0.162 0.000 1.136 299 Y CA 1.648 59.608 58.100 -0.232 0.000 1.147 299 Y CB -0.779 37.557 38.460 -0.205 0.000 0.987 299 Y HN 0.113 nan 8.280 nan 0.000 0.509 300 A N 0.720 123.351 122.820 -0.314 0.000 1.948 300 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 300 A C 2.221 179.482 177.584 -0.538 0.000 1.177 300 A CA 2.151 53.808 52.037 -0.634 0.000 0.636 300 A CB -0.672 17.819 19.000 -0.848 0.000 0.815 300 A HN 0.558 nan 8.150 nan 0.000 0.449 301 K N 0.169 120.431 120.400 -0.231 0.000 2.209 301 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 301 K C 2.130 178.722 176.600 -0.012 0.000 1.048 301 K CA 1.483 57.773 56.287 0.006 0.000 0.940 301 K CB -0.184 32.331 32.500 0.025 0.000 0.729 301 K HN 0.698 nan 8.250 nan 0.000 0.451 302 S N 0.548 116.168 115.700 -0.134 0.000 2.528 302 S HA 0.064 4.533 4.470 -0.000 0.000 0.219 302 S C 0.849 175.445 174.600 -0.007 0.000 0.985 302 S CA -0.271 57.892 58.200 -0.060 0.000 0.914 302 S CB -0.295 62.816 63.200 -0.149 0.000 0.776 302 S HN 0.102 nan 8.310 nan 0.000 0.526 303 I N 3.427 123.905 120.570 -0.154 0.000 2.578 303 I HA 0.193 4.362 4.170 -0.000 0.000 0.286 303 I C -2.429 173.732 176.117 0.073 0.000 1.126 303 I CA -2.052 59.208 61.300 -0.066 0.000 1.380 303 I CB 0.041 37.953 38.000 -0.147 0.000 1.408 303 I HN -0.005 nan 8.210 nan 0.000 0.532 304 P HA -0.073 nan 4.420 nan 0.000 0.259 304 P C 0.953 178.290 177.300 0.062 0.000 1.163 304 P CA 1.056 64.176 63.100 0.035 0.000 0.760 304 P CB 0.490 32.173 31.700 -0.028 0.000 0.762 305 G N 3.072 111.905 108.800 0.056 0.000 2.299 305 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.237 305 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.237 305 G C 0.939 175.878 174.900 0.066 0.000 1.027 305 G CA 0.248 45.377 45.100 0.048 0.000 0.619 305 G HN 0.507 nan 8.290 nan 0.000 0.513 306 F N 2.318 122.258 119.950 -0.017 0.000 2.202 306 F HA -0.029 4.498 4.527 -0.000 0.000 0.301 306 F C 2.594 178.385 175.800 -0.015 0.000 1.082 306 F CA 2.953 60.943 58.000 -0.017 0.000 1.313 306 F CB -0.016 38.966 39.000 -0.029 0.000 1.024 306 F HN 0.530 nan 8.300 nan 0.000 0.495 307 V N -2.262 117.660 119.914 0.013 0.000 3.406 307 V HA 0.009 4.129 4.120 -0.000 0.000 0.263 307 V C 1.301 177.329 176.094 -0.110 0.000 1.172 307 V CA 1.305 63.562 62.300 -0.072 0.000 1.140 307 V CB -0.862 30.993 31.823 0.053 0.000 0.784 307 V HN 0.334 nan 8.190 nan 0.000 0.467 308 N N 1.015 119.661 118.700 -0.090 0.000 2.398 308 N HA 0.274 5.014 4.740 -0.000 0.000 0.188 308 N C 0.361 175.810 175.510 -0.102 0.000 1.122 308 N CA 0.262 53.268 53.050 -0.073 0.000 0.866 308 N CB 0.432 38.895 38.487 -0.039 0.000 0.970 308 N HN 0.496 nan 8.380 nan 0.000 0.462 309 L N 0.003 121.121 121.223 -0.174 0.000 2.400 309 L HA 0.245 4.585 4.340 -0.000 0.000 0.264 309 L C 0.896 177.669 176.870 -0.162 0.000 1.061 309 L CA -0.923 53.814 54.840 -0.171 0.000 0.799 309 L CB 0.775 42.693 42.059 -0.235 0.000 1.240 309 L HN -0.030 nan 8.230 nan 0.000 0.461 310 D N 1.153 121.481 120.400 -0.119 0.000 2.533 310 D HA -0.095 4.544 4.640 -0.000 0.000 0.236 310 D C 1.032 177.265 176.300 -0.112 0.000 1.137 310 D CA 0.038 53.983 54.000 -0.091 0.000 0.867 310 D CB 1.020 41.782 40.800 -0.063 0.000 1.170 310 D HN 0.473 nan 8.370 nan 0.000 0.474 311 L N 5.567 126.739 121.223 -0.085 0.000 2.043 311 L HA -0.234 4.105 4.340 -0.000 0.000 0.212 311 L C 1.551 178.388 176.870 -0.056 0.000 1.075 311 L CA 1.719 56.514 54.840 -0.075 0.000 0.752 311 L CB -0.757 41.276 42.059 -0.043 0.000 0.891 311 L HN 0.503 nan 8.230 nan 0.000 0.432 312 N N 0.534 119.210 118.700 -0.038 0.000 2.069 312 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 312 N C 1.406 176.909 175.510 -0.013 0.000 1.031 312 N CA 1.837 54.878 53.050 -0.015 0.000 0.852 312 N CB -0.297 38.185 38.487 -0.008 0.000 1.018 312 N HN 0.448 nan 8.380 nan 0.000 0.423 313 D N 1.173 121.549 120.400 -0.040 0.000 2.144 313 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 313 D C 2.029 178.303 176.300 -0.044 0.000 0.978 313 D CA 0.686 54.665 54.000 -0.034 0.000 0.833 313 D CB -0.259 40.507 40.800 -0.058 0.000 0.961 313 D HN 0.362 nan 8.370 nan 0.000 0.470 314 Q N 0.235 119.946 119.800 -0.149 0.000 2.077 314 Q HA -0.126 4.213 4.340 -0.000 0.000 0.206 314 Q C 2.343 178.402 176.000 0.097 0.000 0.989 314 Q CA 1.096 56.776 55.803 -0.205 0.000 0.853 314 Q CB -0.087 28.429 28.738 -0.369 0.000 0.907 314 Q HN 0.153 nan 8.270 nan 0.000 0.418 315 V N 0.292 120.240 119.914 0.056 0.000 2.407 315 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 315 V C 2.150 178.305 176.094 0.103 0.000 1.055 315 V CA 2.123 64.472 62.300 0.081 0.000 1.049 315 V CB -0.671 31.180 31.823 0.046 0.000 0.662 315 V HN 0.436 nan 8.190 nan 0.000 0.455 316 T N -0.001 114.621 114.554 0.113 0.000 2.904 316 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 316 T C 1.838 176.683 174.700 0.240 0.000 1.059 316 T CA 1.078 63.289 62.100 0.184 0.000 1.137 316 T CB -0.168 68.788 68.868 0.147 0.000 0.879 316 T HN 0.294 nan 8.240 nan 0.000 0.467 317 L N 0.335 121.676 121.223 0.197 0.000 2.056 317 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 317 L C 2.354 179.342 176.870 0.197 0.000 1.078 317 L CA 1.126 56.099 54.840 0.221 0.000 0.749 317 L CB -0.457 41.795 42.059 0.322 0.000 0.901 317 L HN 0.263 nan 8.230 nan 0.000 0.433 318 L N -0.337 120.996 121.223 0.184 0.000 2.131 318 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 318 L C 2.669 179.551 176.870 0.020 0.000 1.087 318 L CA 0.896 55.787 54.840 0.084 0.000 0.767 318 L CB -0.415 41.695 42.059 0.084 0.000 0.917 318 L HN 0.243 nan 8.230 nan 0.000 0.441 319 K N -0.002 120.414 120.400 0.027 0.000 2.074 319 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 319 K C 1.793 178.250 176.600 -0.238 0.000 1.048 319 K CA 1.919 58.132 56.287 -0.123 0.000 0.926 319 K CB -0.082 32.338 32.500 -0.134 0.000 0.713 319 K HN 0.254 nan 8.250 nan 0.000 0.444 320 Y N -1.455 118.834 120.300 -0.018 0.000 2.481 320 Y HA 0.201 4.751 4.550 -0.000 0.000 0.258 320 Y C 2.157 178.043 175.900 -0.024 0.000 1.103 320 Y CA 0.456 58.545 58.100 -0.018 0.000 1.287 320 Y CB 0.565 39.023 38.460 -0.004 0.000 1.108 320 Y HN 0.157 nan 8.280 nan 0.000 0.529 321 G N -0.967 107.893 108.800 0.099 0.000 2.595 321 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.213 321 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.213 321 G C 1.665 176.531 174.900 -0.056 0.000 1.141 321 G CA 0.540 45.653 45.100 0.022 0.000 0.806 321 G HN 0.171 nan 8.290 nan 0.000 0.530 322 V N 0.823 120.678 119.914 -0.098 0.000 2.231 322 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 322 V C 2.572 178.464 176.094 -0.337 0.000 1.054 322 V CA 2.102 64.272 62.300 -0.217 0.000 1.015 322 V CB -0.572 31.082 31.823 -0.282 0.000 0.638 322 V HN 0.446 nan 8.190 nan 0.000 0.444 323 H N -0.174 118.741 119.070 -0.258 0.000 2.389 323 H HA -0.111 4.444 4.556 -0.000 0.000 0.299 323 H C 2.378 177.468 175.328 -0.397 0.000 1.081 323 H CA 1.742 57.551 56.048 -0.398 0.000 1.345 323 H CB -0.049 29.563 29.762 -0.249 0.000 1.393 323 H HN 0.608 nan 8.280 nan 0.000 0.520 324 E N 0.392 120.547 120.200 -0.074 0.000 2.160 324 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 324 E C 2.233 178.742 176.600 -0.150 0.000 0.991 324 E CA 0.753 57.112 56.400 -0.068 0.000 0.810 324 E CB 0.036 29.708 29.700 -0.047 0.000 0.742 324 E HN 0.464 nan 8.360 nan 0.000 0.466 325 I N 0.735 121.194 120.570 -0.185 0.000 2.353 325 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 325 I C 2.368 178.338 176.117 -0.244 0.000 1.119 325 I CA 0.717 61.910 61.300 -0.178 0.000 1.417 325 I CB -0.112 37.805 38.000 -0.138 0.000 1.078 325 I HN 0.100 nan 8.210 nan 0.000 0.421 326 I N 0.083 120.417 120.570 -0.393 0.000 2.226 326 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 326 I C 2.339 178.215 176.117 -0.401 0.000 1.100 326 I CA 1.734 62.749 61.300 -0.475 0.000 1.374 326 I CB -0.264 37.321 38.000 -0.692 0.000 1.057 326 I HN 0.177 nan 8.210 nan 0.000 0.413 327 Y N 0.217 120.446 120.300 -0.118 0.000 2.395 327 Y HA -0.114 4.435 4.550 -0.001 0.000 0.293 327 Y C 2.753 178.624 175.900 -0.048 0.000 1.123 327 Y CA 0.760 58.794 58.100 -0.111 0.000 1.227 327 Y CB -1.443 36.890 38.460 -0.212 0.000 1.012 327 Y HN 0.087 nan 8.280 nan 0.000 0.552 328 T N 0.021 114.576 114.554 0.001 0.000 2.737 328 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 328 T C 1.962 176.691 174.700 0.048 0.000 1.038 328 T CA 1.643 63.731 62.100 -0.020 0.000 1.144 328 T CB -0.267 68.617 68.868 0.027 0.000 0.866 328 T HN 0.279 nan 8.240 nan 0.000 0.434 329 M N 0.236 119.827 119.600 -0.014 0.000 2.288 329 M HA 0.116 4.595 4.480 -0.000 0.000 0.266 329 M C 2.249 178.547 176.300 -0.003 0.000 1.072 329 M CA 0.792 56.069 55.300 -0.039 0.000 1.132 329 M CB -0.411 32.059 32.600 -0.216 0.000 1.386 329 M HN 0.153 nan 8.290 nan 0.000 0.432 330 L N 1.089 122.312 121.223 0.002 0.000 2.127 330 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 330 L C 2.514 179.424 176.870 0.067 0.000 1.089 330 L CA 1.778 56.633 54.840 0.026 0.000 0.757 330 L CB -0.631 41.461 42.059 0.055 0.000 0.899 330 L HN 0.201 nan 8.230 nan 0.000 0.434 331 A N -1.130 121.763 122.820 0.121 0.000 1.908 331 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 331 A C 2.350 180.020 177.584 0.144 0.000 1.181 331 A CA 2.044 54.170 52.037 0.148 0.000 0.627 331 A CB -1.043 18.082 19.000 0.208 0.000 0.818 331 A HN 0.552 nan 8.150 nan 0.000 0.445 332 S N -0.067 115.717 115.700 0.141 0.000 2.440 332 S HA -0.090 4.380 4.470 -0.000 0.000 0.240 332 S C 1.281 175.951 174.600 0.117 0.000 1.014 332 S CA 1.383 59.658 58.200 0.125 0.000 0.980 332 S CB -0.381 62.887 63.200 0.113 0.000 0.775 332 S HN 0.542 nan 8.310 nan 0.000 0.499 333 L N -0.058 121.232 121.223 0.112 0.000 2.653 333 L HA 0.358 4.698 4.340 -0.000 0.000 0.231 333 L C 0.229 177.211 176.870 0.187 0.000 1.153 333 L CA 0.017 54.937 54.840 0.133 0.000 0.933 333 L CB -0.417 41.702 42.059 0.100 0.000 1.175 333 L HN 0.252 nan 8.230 nan 0.000 0.473 334 M N 0.407 120.119 119.600 0.187 0.000 2.761 334 M HA 0.431 4.911 4.480 -0.000 0.000 0.305 334 M C -1.048 175.419 176.300 0.278 0.000 1.235 334 M CA -0.640 54.821 55.300 0.268 0.000 0.850 334 M CB 2.392 35.107 32.600 0.192 0.000 1.744 334 M HN 0.038 nan 8.290 nan 0.000 0.480 335 N N -1.098 117.813 118.700 0.352 0.000 2.591 335 N HA 0.260 5.000 4.740 -0.000 0.000 0.263 335 N C -0.446 175.221 175.510 0.261 0.000 1.308 335 N CA -1.126 52.075 53.050 0.251 0.000 0.837 335 N CB 0.794 39.404 38.487 0.204 0.000 1.548 335 N HN 0.668 nan 8.380 nan 0.000 0.493 336 K N -0.850 119.646 120.400 0.160 0.000 2.304 336 K HA -0.254 4.066 4.320 -0.000 0.000 0.204 336 K C -0.170 176.431 176.600 0.002 0.000 1.044 336 K CA 1.850 58.191 56.287 0.090 0.000 0.932 336 K CB -0.224 32.306 32.500 0.050 0.000 0.735 336 K HN 0.532 nan 8.250 nan 0.000 0.468 337 D N 0.204 120.656 120.400 0.085 0.000 2.338 337 D HA 0.122 4.762 4.640 -0.000 0.000 0.208 337 D C 0.879 177.197 176.300 0.030 0.000 0.997 337 D CA 1.125 55.166 54.000 0.069 0.000 0.880 337 D CB 0.959 41.871 40.800 0.187 0.000 0.980 337 D HN 0.471 nan 8.370 nan 0.000 0.509 338 G N -0.276 108.638 108.800 0.191 0.000 2.427 338 G HA2 0.380 4.340 3.960 -0.000 0.000 0.306 338 G HA3 0.380 4.340 3.960 -0.000 0.000 0.306 338 G C -2.064 172.960 174.900 0.206 0.000 1.280 338 G CA -0.267 44.761 45.100 -0.120 0.000 0.837 338 G HN 0.036 nan 8.290 nan 0.000 0.482 339 V N 0.086 119.869 119.914 -0.217 0.000 2.888 339 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 339 V C -0.607 175.519 176.094 0.053 0.000 1.114 339 V CA -0.869 61.473 62.300 0.070 0.000 0.940 339 V CB 1.645 33.492 31.823 0.040 0.000 1.021 339 V HN 0.790 nan 8.190 nan 0.000 0.426 340 L N 6.896 128.275 121.223 0.259 0.000 2.416 340 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 340 L C 0.084 177.046 176.870 0.153 0.000 1.161 340 L CA 0.142 55.146 54.840 0.274 0.000 0.845 340 L CB 0.876 43.083 42.059 0.246 0.000 1.119 340 L HN 0.703 nan 8.230 nan 0.000 0.464 341 I N -0.502 120.165 120.570 0.161 0.000 2.934 341 I HA 0.487 4.657 4.170 -0.000 0.000 0.306 341 I C 0.235 176.453 176.117 0.169 0.000 1.110 341 I CA -0.866 60.509 61.300 0.125 0.000 1.019 341 I CB 2.071 40.128 38.000 0.095 0.000 1.227 341 I HN 0.590 nan 8.210 nan 0.000 0.434 342 S N 2.456 118.258 115.700 0.170 0.000 3.572 342 S HA -0.195 4.275 4.470 -0.000 0.000 0.394 342 S C 0.584 175.281 174.600 0.162 0.000 0.923 342 S CA 1.478 59.807 58.200 0.215 0.000 1.291 342 S CB -1.406 61.985 63.200 0.318 0.000 0.914 342 S HN 1.117 nan 8.310 nan 0.000 0.545 343 E N -1.183 119.095 120.200 0.129 0.000 3.253 343 E HA -0.242 4.107 4.350 -0.000 0.000 0.284 343 E C 1.143 177.807 176.600 0.106 0.000 0.958 343 E CA 1.971 58.433 56.400 0.103 0.000 0.917 343 E CB -1.530 28.223 29.700 0.088 0.000 1.466 343 E HN 2.005 nan 8.360 nan 0.000 0.455 344 G N -1.267 107.612 108.800 0.131 0.000 2.195 344 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.224 344 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.224 344 G C 0.723 175.714 174.900 0.153 0.000 0.990 344 G CA 0.394 45.579 45.100 0.141 0.000 0.639 344 G HN 0.356 nan 8.290 nan 0.000 0.514 345 Q N 0.043 119.935 119.800 0.154 0.000 2.170 345 Q HA 0.211 4.550 4.340 -0.000 0.000 0.203 345 Q C 1.650 177.783 176.000 0.222 0.000 0.976 345 Q CA 1.172 57.070 55.803 0.159 0.000 0.858 345 Q CB 0.059 28.880 28.738 0.138 0.000 0.907 345 Q HN 0.666 nan 8.270 nan 0.000 0.433 346 G N -0.638 108.315 108.800 0.255 0.000 2.568 346 G HA2 0.514 4.473 3.960 -0.000 0.000 0.313 346 G HA3 0.514 4.473 3.960 -0.000 0.000 0.313 346 G C -1.821 173.282 174.900 0.339 0.000 1.227 346 G CA -0.526 44.760 45.100 0.310 0.000 0.979 346 G HN 0.103 nan 8.290 nan 0.000 0.486 347 F N 0.880 120.908 119.950 0.130 0.000 2.671 347 F HA 0.586 5.113 4.527 -0.000 0.000 0.332 347 F C -0.397 175.467 175.800 0.105 0.000 1.189 347 F CA -1.036 57.030 58.000 0.109 0.000 0.988 347 F CB 1.981 41.029 39.000 0.079 0.000 1.258 347 F HN 0.395 nan 8.300 nan 0.000 0.471 348 M N 5.751 125.171 119.600 -0.300 0.000 2.157 348 M HA 0.366 4.846 4.480 -0.000 0.000 0.354 348 M C -0.303 175.778 176.300 -0.364 0.000 1.170 348 M CA -0.159 55.031 55.300 -0.185 0.000 1.060 348 M CB 1.060 33.670 32.600 0.016 0.000 1.615 348 M HN 0.668 nan 8.290 nan 0.000 0.460 349 T N 4.124 118.581 114.554 -0.161 0.000 2.932 349 T HA 0.056 4.406 4.350 -0.000 0.000 0.312 349 T C 1.136 175.793 174.700 -0.070 0.000 1.071 349 T CA -0.167 61.866 62.100 -0.111 0.000 1.128 349 T CB 0.777 69.699 68.868 0.090 0.000 0.984 349 T HN 0.758 nan 8.240 nan 0.000 0.549 350 R N 1.104 121.440 120.500 -0.275 0.000 2.152 350 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 350 R C 1.890 178.075 176.300 -0.192 0.000 1.117 350 R CA 1.404 57.181 56.100 -0.539 0.000 0.981 350 R CB 0.024 29.704 30.300 -1.033 0.000 0.870 350 R HN 0.594 nan 8.270 nan 0.000 0.451 351 E N -0.445 119.710 120.200 -0.075 0.000 2.112 351 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 351 E C 1.346 177.997 176.600 0.085 0.000 0.979 351 E CA 0.800 57.205 56.400 0.008 0.000 0.814 351 E CB -0.230 29.495 29.700 0.042 0.000 0.762 351 E HN 0.294 nan 8.360 nan 0.000 0.460 352 F N 0.667 120.617 119.950 -0.001 0.000 2.102 352 F HA -0.096 4.431 4.527 -0.001 0.000 0.298 352 F C 1.627 177.440 175.800 0.023 0.000 1.105 352 F CA 1.301 59.308 58.000 0.012 0.000 1.239 352 F CB -0.363 38.638 39.000 0.002 0.000 0.991 352 F HN -0.001 nan 8.300 nan 0.000 0.474 353 L N 0.111 121.294 121.223 -0.066 0.000 2.265 353 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 353 L C 2.271 179.111 176.870 -0.049 0.000 1.117 353 L CA 1.494 56.283 54.840 -0.084 0.000 0.782 353 L CB -0.582 41.562 42.059 0.140 0.000 0.914 353 L HN 0.127 nan 8.230 nan 0.000 0.441 354 K N -0.223 120.156 120.400 -0.035 0.000 2.404 354 K HA -0.007 4.313 4.320 -0.000 0.000 0.194 354 K C 1.534 178.107 176.600 -0.044 0.000 1.023 354 K CA 0.602 56.880 56.287 -0.016 0.000 1.094 354 K CB 0.317 32.810 32.500 -0.011 0.000 0.841 354 K HN 0.238 nan 8.250 nan 0.000 0.523 355 S N 0.010 115.653 115.700 -0.095 0.000 2.582 355 S HA 0.236 4.706 4.470 -0.000 0.000 0.234 355 S C 0.515 175.044 174.600 -0.117 0.000 0.961 355 S CA -0.757 57.391 58.200 -0.087 0.000 0.953 355 S CB -0.254 62.907 63.200 -0.065 0.000 0.800 355 S HN 0.072 nan 8.310 nan 0.000 0.471 356 L N 0.935 122.085 121.223 -0.122 0.000 2.543 356 L HA 0.438 4.778 4.340 -0.000 0.000 0.231 356 L C 1.222 178.101 176.870 0.015 0.000 1.194 356 L CA -1.235 53.554 54.840 -0.086 0.000 0.823 356 L CB 0.161 42.184 42.059 -0.061 0.000 1.374 356 L HN 0.194 nan 8.230 nan 0.000 0.507 357 R N 0.773 121.323 120.500 0.084 0.000 2.566 357 R HA -0.090 4.250 4.340 -0.000 0.000 0.273 357 R C 0.935 177.283 176.300 0.081 0.000 0.981 357 R CA -0.264 55.908 56.100 0.120 0.000 1.091 357 R CB 0.498 30.944 30.300 0.244 0.000 0.924 357 R HN 0.496 nan 8.270 nan 0.000 0.411 358 K N 3.695 124.097 120.400 0.003 0.000 2.229 358 K HA -0.223 4.097 4.320 -0.000 0.000 0.213 358 K C -0.853 175.671 176.600 -0.127 0.000 1.038 358 K CA 2.433 58.685 56.287 -0.058 0.000 0.936 358 K CB -1.163 31.297 32.500 -0.068 0.000 0.771 358 K HN 0.659 nan 8.250 nan 0.000 0.480 359 P HA 0.019 nan 4.420 nan 0.000 0.226 359 P C 1.329 178.375 177.300 -0.423 0.000 1.160 359 P CA 0.781 63.635 63.100 -0.410 0.000 0.837 359 P CB -0.019 31.328 31.700 -0.588 0.000 0.860 360 F N 0.626 120.549 119.950 -0.046 0.000 2.710 360 F HA 0.231 4.758 4.527 -0.001 0.000 0.298 360 F C 2.331 178.173 175.800 0.070 0.000 1.137 360 F CA 0.760 58.829 58.000 0.114 0.000 1.444 360 F CB -1.036 38.013 39.000 0.081 0.000 1.111 360 F HN -0.060 nan 8.300 nan 0.000 0.580 361 G N -0.653 108.219 108.800 0.121 0.000 3.061 361 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.208 361 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.208 361 G C 0.562 175.472 174.900 0.018 0.000 1.175 361 G CA 0.320 45.451 45.100 0.052 0.000 0.812 361 G HN 0.208 nan 8.290 nan 0.000 0.523 362 D N -1.018 119.364 120.400 -0.031 0.000 2.500 362 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 362 D C 1.312 177.542 176.300 -0.116 0.000 1.159 362 D CA -0.466 53.468 54.000 -0.111 0.000 0.828 362 D CB 0.101 40.758 40.800 -0.239 0.000 1.039 362 D HN 0.191 nan 8.370 nan 0.000 0.512 363 F N 0.854 120.829 119.950 0.042 0.000 2.113 363 F HA -0.042 4.485 4.527 -0.001 0.000 0.297 363 F C 2.231 178.082 175.800 0.085 0.000 1.103 363 F CA 1.039 59.083 58.000 0.074 0.000 1.248 363 F CB -0.076 39.031 39.000 0.180 0.000 0.999 363 F HN -0.087 nan 8.300 nan 0.000 0.475 364 M N -0.743 119.041 119.600 0.306 0.000 2.388 364 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 364 M C 1.993 178.435 176.300 0.237 0.000 1.088 364 M CA 0.888 56.311 55.300 0.205 0.000 1.134 364 M CB -0.981 31.756 32.600 0.228 0.000 1.384 364 M HN 0.053 nan 8.290 nan 0.000 0.447 365 E N 0.702 121.065 120.200 0.273 0.000 2.086 365 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 365 E C -0.689 176.029 176.600 0.197 0.000 1.012 365 E CA 1.658 58.223 56.400 0.276 0.000 0.812 365 E CB -1.488 28.296 29.700 0.139 0.000 0.743 365 E HN 0.366 nan 8.360 nan 0.000 0.453 366 P HA -0.089 nan 4.420 nan 0.000 0.230 366 P C 0.963 178.296 177.300 0.055 0.000 1.158 366 P CA 0.990 64.125 63.100 0.059 0.000 0.769 366 P CB 0.168 31.864 31.700 -0.007 0.000 0.807 367 K N -0.425 119.982 120.400 0.010 0.000 2.021 367 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 367 K C 2.099 178.728 176.600 0.048 0.000 1.047 367 K CA 1.026 57.281 56.287 -0.054 0.000 0.943 367 K CB -1.201 31.184 32.500 -0.193 0.000 0.725 367 K HN 0.157 nan 8.250 nan 0.000 0.439 368 F N 2.162 122.177 119.950 0.109 0.000 2.102 368 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 368 F C 2.576 178.436 175.800 0.099 0.000 1.105 368 F CA 1.330 59.390 58.000 0.100 0.000 1.239 368 F CB -0.571 38.472 39.000 0.072 0.000 0.991 368 F HN 0.181 nan 8.300 nan 0.000 0.474 369 E N -0.497 119.879 120.200 0.293 0.000 2.086 369 E HA -0.300 4.049 4.350 -0.000 0.000 0.200 369 E C 2.114 178.833 176.600 0.199 0.000 1.012 369 E CA 1.819 58.339 56.400 0.200 0.000 0.812 369 E CB -0.389 29.405 29.700 0.156 0.000 0.743 369 E HN 0.381 nan 8.360 nan 0.000 0.453 370 F N 0.512 120.506 119.950 0.073 0.000 2.163 370 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 370 F C 1.965 177.839 175.800 0.124 0.000 1.094 370 F CA 1.365 59.406 58.000 0.068 0.000 1.290 370 F CB -0.527 38.474 39.000 0.002 0.000 1.017 370 F HN 0.032 nan 8.300 nan 0.000 0.483 371 A N 0.303 123.136 122.820 0.022 0.000 1.908 371 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 371 A C 2.243 179.817 177.584 -0.017 0.000 1.181 371 A CA 2.334 54.353 52.037 -0.030 0.000 0.627 371 A CB -1.495 17.574 19.000 0.116 0.000 0.818 371 A HN 0.312 nan 8.150 nan 0.000 0.445 372 V N 0.152 120.095 119.914 0.048 0.000 2.295 372 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 372 V C 2.326 178.406 176.094 -0.023 0.000 1.049 372 V CA 2.330 64.654 62.300 0.041 0.000 1.024 372 V CB -0.915 30.951 31.823 0.072 0.000 0.648 372 V HN 0.534 nan 8.190 nan 0.000 0.447 373 K N -0.519 119.850 120.400 -0.052 0.000 2.062 373 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 373 K C 2.157 178.678 176.600 -0.132 0.000 1.051 373 K CA 1.531 57.776 56.287 -0.070 0.000 0.941 373 K CB -0.369 32.112 32.500 -0.031 0.000 0.719 373 K HN 0.408 nan 8.250 nan 0.000 0.440 374 F N 3.097 122.781 119.950 -0.443 0.000 2.134 374 F HA -0.156 4.372 4.527 0.000 0.000 0.299 374 F C 1.663 177.296 175.800 -0.278 0.000 1.097 374 F CA 1.371 59.076 58.000 -0.491 0.000 1.264 374 F CB -0.145 38.257 39.000 -0.997 0.000 1.001 374 F HN 0.014 nan 8.300 nan 0.000 0.479 375 N N 0.552 119.179 118.700 -0.121 0.000 2.453 375 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 375 N C 1.856 177.276 175.510 -0.149 0.000 1.041 375 N CA 0.957 53.940 53.050 -0.112 0.000 0.900 375 N CB -0.553 37.935 38.487 0.002 0.000 0.961 375 N HN 0.387 nan 8.380 nan 0.000 0.443 376 A N 0.604 123.333 122.820 -0.151 0.000 2.070 376 A HA -0.026 4.293 4.320 -0.000 0.000 0.220 376 A C 2.107 179.588 177.584 -0.171 0.000 1.159 376 A CA 0.640 52.602 52.037 -0.124 0.000 0.656 376 A CB -0.513 18.428 19.000 -0.098 0.000 0.800 376 A HN 0.243 nan 8.150 nan 0.000 0.453 377 L N -0.901 120.149 121.223 -0.288 0.000 2.362 377 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 377 L C 0.233 176.953 176.870 -0.250 0.000 1.134 377 L CA 0.658 55.299 54.840 -0.331 0.000 0.807 377 L CB -0.667 41.057 42.059 -0.558 0.000 0.927 377 L HN 0.487 nan 8.230 nan 0.000 0.447 378 E N 0.709 120.795 120.200 -0.189 0.000 2.252 378 E HA -0.214 4.136 4.350 -0.000 0.000 0.218 378 E C -0.340 176.241 176.600 -0.031 0.000 1.253 378 E CA 0.043 56.394 56.400 -0.081 0.000 0.705 378 E CB -1.703 27.983 29.700 -0.023 0.000 1.172 378 E HN 0.454 nan 8.360 nan 0.000 0.369 379 L N 1.011 122.152 121.223 -0.136 0.000 2.421 379 L HA 0.372 4.711 4.340 -0.000 0.000 0.263 379 L C 0.840 177.701 176.870 -0.015 0.000 1.122 379 L CA -0.501 54.285 54.840 -0.089 0.000 0.804 379 L CB 0.562 42.468 42.059 -0.255 0.000 1.150 379 L HN 0.164 nan 8.230 nan 0.000 0.457 380 D N -1.665 118.738 120.400 0.004 0.000 2.525 380 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 380 D C 0.240 176.488 176.300 -0.086 0.000 1.072 380 D CA -0.642 53.341 54.000 -0.028 0.000 1.067 380 D CB 0.733 41.500 40.800 -0.055 0.000 1.282 380 D HN 0.335 nan 8.370 nan 0.000 0.587 381 D N -0.466 119.889 120.400 -0.075 0.000 2.158 381 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 381 D C 1.913 177.914 176.300 -0.499 0.000 0.995 381 D CA 2.170 56.070 54.000 -0.166 0.000 0.846 381 D CB -0.255 40.696 40.800 0.251 0.000 0.941 381 D HN 0.506 nan 8.370 nan 0.000 0.456 382 S N 0.598 115.898 115.700 -0.667 0.000 2.399 382 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 382 S C 1.472 175.876 174.600 -0.327 0.000 1.022 382 S CA 0.983 58.708 58.200 -0.791 0.000 0.983 382 S CB 0.012 62.713 63.200 -0.833 0.000 0.803 382 S HN 0.096 nan 8.310 nan 0.000 0.480 383 D N 2.007 122.282 120.400 -0.208 0.000 2.110 383 D HA 0.059 4.699 4.640 -0.000 0.000 0.202 383 D C 2.094 178.385 176.300 -0.016 0.000 0.975 383 D CA 1.070 55.027 54.000 -0.072 0.000 0.839 383 D CB -0.474 40.299 40.800 -0.045 0.000 0.996 383 D HN 0.379 nan 8.370 nan 0.000 0.464 384 L N 1.196 122.383 121.223 -0.060 0.000 2.127 384 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 384 L C 2.620 179.492 176.870 0.002 0.000 1.089 384 L CA 1.067 55.942 54.840 0.059 0.000 0.757 384 L CB -0.468 41.610 42.059 0.031 0.000 0.899 384 L HN -0.033 nan 8.230 nan 0.000 0.434 385 A N 0.419 123.067 122.820 -0.287 0.000 1.908 385 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 385 A C 2.216 179.929 177.584 0.216 0.000 1.181 385 A CA 1.726 53.697 52.037 -0.110 0.000 0.627 385 A CB -0.632 18.287 19.000 -0.135 0.000 0.818 385 A HN 0.395 nan 8.150 nan 0.000 0.445 386 I N -2.169 118.503 120.570 0.171 0.000 2.353 386 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 386 I C 2.321 178.593 176.117 0.259 0.000 1.119 386 I CA 1.061 62.491 61.300 0.216 0.000 1.417 386 I CB -0.324 37.777 38.000 0.168 0.000 1.078 386 I HN 0.404 nan 8.210 nan 0.000 0.421 387 F N 1.849 121.871 119.950 0.119 0.000 2.146 387 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 387 F C 2.312 178.198 175.800 0.143 0.000 1.096 387 F CA 1.462 59.544 58.000 0.137 0.000 1.275 387 F CB -0.144 38.941 39.000 0.142 0.000 1.008 387 F HN -0.121 nan 8.300 nan 0.000 0.480 388 I N 0.685 121.298 120.570 0.071 0.000 2.361 388 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 388 I C 2.675 178.835 176.117 0.072 0.000 1.133 388 I CA 1.371 62.667 61.300 -0.006 0.000 1.413 388 I CB -1.993 36.068 38.000 0.103 0.000 1.073 388 I HN 0.246 nan 8.210 nan 0.000 0.424 389 A N 0.473 123.415 122.820 0.203 0.000 1.877 389 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 389 A C 2.562 180.176 177.584 0.051 0.000 1.186 389 A CA 1.759 53.895 52.037 0.164 0.000 0.620 389 A CB -1.015 18.098 19.000 0.187 0.000 0.822 389 A HN 0.216 nan 8.150 nan 0.000 0.443 390 V N 0.353 120.282 119.914 0.025 0.000 2.287 390 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 390 V C 2.456 178.504 176.094 -0.077 0.000 1.053 390 V CA 2.240 64.539 62.300 -0.001 0.000 1.027 390 V CB -0.687 31.155 31.823 0.032 0.000 0.646 390 V HN 0.591 nan 8.190 nan 0.000 0.447 391 I N -0.476 119.964 120.570 -0.217 0.000 2.151 391 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 391 I C 2.261 178.332 176.117 -0.078 0.000 1.080 391 I CA 2.045 63.219 61.300 -0.210 0.000 1.339 391 I CB -0.381 37.425 38.000 -0.324 0.000 1.039 391 I HN 0.264 nan 8.210 nan 0.000 0.409 392 I N 0.159 120.702 120.570 -0.046 0.000 2.179 392 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 392 I C 1.335 177.487 176.117 0.058 0.000 1.088 392 I CA 0.917 62.218 61.300 0.000 0.000 1.357 392 I CB -0.256 37.714 38.000 -0.051 0.000 1.051 392 I HN 0.160 nan 8.210 nan 0.000 0.409 393 L N 2.164 123.423 121.223 0.060 0.000 2.803 393 L HA 0.074 4.414 4.340 -0.000 0.000 0.241 393 L C 0.154 177.057 176.870 0.054 0.000 1.404 393 L CA 0.619 55.514 54.840 0.091 0.000 1.211 393 L CB -1.291 40.825 42.059 0.095 0.000 1.585 393 L HN 0.108 nan 8.230 nan 0.000 0.430 394 S N 0.281 116.006 115.700 0.041 0.000 2.409 394 S HA 0.246 4.715 4.470 -0.000 0.000 0.308 394 S C 1.496 176.100 174.600 0.005 0.000 1.080 394 S CA -0.333 57.875 58.200 0.014 0.000 1.081 394 S CB 1.379 64.578 63.200 -0.003 0.000 1.009 394 S HN 0.652 nan 8.310 nan 0.000 0.502 395 G N 2.237 111.041 108.800 0.006 0.000 2.498 395 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.219 395 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.219 395 G C 0.918 175.801 174.900 -0.027 0.000 1.119 395 G CA 0.535 45.633 45.100 -0.004 0.000 0.766 395 G HN 0.757 nan 8.290 nan 0.000 0.552 396 D N -0.085 120.292 120.400 -0.039 0.000 2.325 396 D HA 0.022 4.662 4.640 -0.000 0.000 0.225 396 D C 0.652 176.879 176.300 -0.122 0.000 1.096 396 D CA -0.409 53.553 54.000 -0.063 0.000 0.844 396 D CB -0.066 40.704 40.800 -0.049 0.000 0.925 396 D HN -0.049 nan 8.370 nan 0.000 0.513 397 R N 1.432 121.843 120.500 -0.148 0.000 2.590 397 R HA 0.267 4.607 4.340 -0.000 0.000 0.274 397 R C -2.313 173.798 176.300 -0.315 0.000 1.061 397 R CA -1.858 54.054 56.100 -0.312 0.000 1.081 397 R CB -0.660 29.491 30.300 -0.247 0.000 0.984 397 R HN 0.121 nan 8.270 nan 0.000 0.448 398 P HA 0.066 nan 4.420 nan 0.000 0.267 398 P C 0.627 177.851 177.300 -0.127 0.000 1.205 398 P CA 0.623 63.568 63.100 -0.257 0.000 0.765 398 P CB 0.561 32.110 31.700 -0.252 0.000 0.828 399 G N 2.214 110.982 108.800 -0.053 0.000 2.176 399 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 399 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 399 G C 0.011 174.907 174.900 -0.007 0.000 0.979 399 G CA -0.501 44.596 45.100 -0.005 0.000 0.641 399 G HN 0.474 nan 8.290 nan 0.000 0.530 400 L N 1.347 122.554 121.223 -0.027 0.000 2.534 400 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 400 L C 2.214 179.075 176.870 -0.016 0.000 1.178 400 L CA -0.425 54.404 54.840 -0.019 0.000 0.907 400 L CB 0.463 42.504 42.059 -0.029 0.000 1.164 400 L HN 0.165 nan 8.230 nan 0.000 0.482 401 L N 2.983 124.199 121.223 -0.012 0.000 2.005 401 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 401 L C 0.547 177.408 176.870 -0.015 0.000 1.072 401 L CA 1.325 56.157 54.840 -0.012 0.000 0.744 401 L CB -0.301 41.750 42.059 -0.013 0.000 0.895 401 L HN 0.684 nan 8.230 nan 0.000 0.433 402 N N -0.541 118.147 118.700 -0.019 0.000 2.518 402 N HA 0.209 4.948 4.740 -0.000 0.000 0.254 402 N C 0.439 175.939 175.510 -0.017 0.000 0.979 402 N CA -0.388 52.651 53.050 -0.019 0.000 0.930 402 N CB 2.532 41.005 38.487 -0.024 0.000 1.152 402 N HN -0.137 nan 8.380 nan 0.000 0.505 403 V N 2.226 122.132 119.914 -0.013 0.000 2.535 403 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 403 V C 2.375 178.467 176.094 -0.003 0.000 1.045 403 V CA 1.146 63.440 62.300 -0.010 0.000 1.058 403 V CB -0.175 31.641 31.823 -0.011 0.000 0.689 403 V HN 0.608 nan 8.190 nan 0.000 0.461 404 K N 0.496 120.894 120.400 -0.003 0.000 2.032 404 K HA -0.151 4.168 4.320 -0.000 0.000 0.209 404 K C 0.002 176.604 176.600 0.003 0.000 1.048 404 K CA 2.024 58.312 56.287 0.001 0.000 0.927 404 K CB -1.440 31.059 32.500 -0.001 0.000 0.712 404 K HN 0.379 nan 8.250 nan 0.000 0.441 405 P HA -0.079 nan 4.420 nan 0.000 0.217 405 P C 1.516 178.820 177.300 0.007 0.000 1.150 405 P CA 1.113 64.211 63.100 -0.003 0.000 0.832 405 P CB 0.021 31.712 31.700 -0.016 0.000 0.787 406 I N -0.374 120.201 120.570 0.008 0.000 2.252 406 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 406 I C 2.189 178.326 176.117 0.034 0.000 1.102 406 I CA 1.451 62.767 61.300 0.026 0.000 1.385 406 I CB -0.579 37.435 38.000 0.023 0.000 1.064 406 I HN -0.006 nan 8.210 nan 0.000 0.414 407 E N 0.717 120.931 120.200 0.024 0.000 2.150 407 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 407 E C 1.516 178.136 176.600 0.034 0.000 0.985 407 E CA 1.127 57.543 56.400 0.028 0.000 0.814 407 E CB -0.087 29.625 29.700 0.020 0.000 0.752 407 E HN 0.466 nan 8.360 nan 0.000 0.466 408 D N 0.574 120.991 120.400 0.028 0.000 2.219 408 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 408 D C 1.894 178.215 176.300 0.036 0.000 0.970 408 D CA 0.739 54.756 54.000 0.029 0.000 0.851 408 D CB 0.019 40.831 40.800 0.020 0.000 0.943 408 D HN 0.224 nan 8.370 nan 0.000 0.488 409 I N 0.316 120.911 120.570 0.042 0.000 2.333 409 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 409 I C 2.498 178.653 176.117 0.064 0.000 1.106 409 I CA 0.602 61.934 61.300 0.053 0.000 1.411 409 I CB -0.111 37.927 38.000 0.064 0.000 1.082 409 I HN -0.061 nan 8.210 nan 0.000 0.420 410 Q N 0.780 120.618 119.800 0.065 0.000 2.167 410 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 410 Q C 1.716 177.766 176.000 0.084 0.000 0.970 410 Q CA 2.108 57.955 55.803 0.074 0.000 0.855 410 Q CB -0.016 28.760 28.738 0.064 0.000 0.911 410 Q HN 0.471 nan 8.270 nan 0.000 0.438 411 D N 0.037 120.480 120.400 0.071 0.000 2.123 411 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 411 D C 1.540 177.885 176.300 0.075 0.000 0.992 411 D CA 1.662 55.708 54.000 0.075 0.000 0.833 411 D CB -0.317 40.517 40.800 0.057 0.000 0.954 411 D HN 0.299 nan 8.370 nan 0.000 0.455 412 N N -0.868 117.869 118.700 0.062 0.000 2.171 412 N HA -0.087 4.652 4.740 -0.000 0.000 0.184 412 N C 2.056 177.607 175.510 0.068 0.000 1.021 412 N CA 0.485 53.567 53.050 0.054 0.000 0.854 412 N CB -0.019 38.494 38.487 0.044 0.000 0.994 412 N HN 0.211 nan 8.380 nan 0.000 0.426 413 L N 0.976 122.251 121.223 0.086 0.000 2.046 413 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 413 L C 2.283 179.235 176.870 0.136 0.000 1.077 413 L CA 0.833 55.738 54.840 0.108 0.000 0.747 413 L CB -0.385 41.742 42.059 0.113 0.000 0.896 413 L HN 0.265 nan 8.230 nan 0.000 0.432 414 L N -0.846 120.473 121.223 0.160 0.000 2.083 414 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 414 L C 2.662 179.608 176.870 0.126 0.000 1.083 414 L CA 1.189 56.182 54.840 0.254 0.000 0.752 414 L CB -0.422 41.808 42.059 0.286 0.000 0.899 414 L HN 0.351 nan 8.230 nan 0.000 0.433 415 Q N -0.451 119.384 119.800 0.059 0.000 2.119 415 Q HA -0.175 4.165 4.340 -0.000 0.000 0.201 415 Q C 2.353 178.320 176.000 -0.054 0.000 0.972 415 Q CA 1.489 57.278 55.803 -0.024 0.000 0.847 415 Q CB -0.034 28.706 28.738 0.005 0.000 0.903 415 Q HN 0.553 nan 8.270 nan 0.000 0.433 416 A N 0.421 123.244 122.820 0.005 0.000 1.898 416 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 416 A C 1.924 179.508 177.584 0.000 0.000 1.181 416 A CA 1.079 53.124 52.037 0.014 0.000 0.620 416 A CB -0.625 18.410 19.000 0.059 0.000 0.819 416 A HN 0.426 nan 8.150 nan 0.000 0.442 417 L N 0.251 121.497 121.223 0.039 0.000 2.056 417 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 417 L C 2.273 179.069 176.870 -0.123 0.000 1.078 417 L CA 2.683 57.564 54.840 0.068 0.000 0.749 417 L CB -0.669 41.552 42.059 0.271 0.000 0.901 417 L HN 0.620 nan 8.230 nan 0.000 0.433 418 E N -0.644 119.285 120.200 -0.451 0.000 2.085 418 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 418 E C 2.287 178.651 176.600 -0.393 0.000 0.994 418 E CA 1.555 57.406 56.400 -0.914 0.000 0.801 418 E CB -0.260 28.763 29.700 -1.129 0.000 0.743 418 E HN 0.594 nan 8.360 nan 0.000 0.453 419 L N 0.549 121.637 121.223 -0.226 0.000 2.027 419 L HA -0.211 4.128 4.340 -0.000 0.000 0.206 419 L C 2.781 179.606 176.870 -0.076 0.000 1.074 419 L CA 1.665 56.432 54.840 -0.122 0.000 0.745 419 L CB -0.387 41.628 42.059 -0.074 0.000 0.898 419 L HN 0.287 nan 8.230 nan 0.000 0.433 420 Q N 0.417 120.184 119.800 -0.054 0.000 2.062 420 Q HA -0.252 4.087 4.340 -0.000 0.000 0.209 420 Q C 2.082 178.091 176.000 0.015 0.000 0.996 420 Q CA 2.177 57.971 55.803 -0.016 0.000 0.859 420 Q CB -0.606 28.133 28.738 0.002 0.000 0.920 420 Q HN 0.520 nan 8.270 nan 0.000 0.415 421 L N -0.104 121.121 121.223 0.003 0.000 1.989 421 L HA -0.215 4.124 4.340 -0.000 0.000 0.211 421 L C 2.502 179.414 176.870 0.070 0.000 1.071 421 L CA 1.967 56.835 54.840 0.046 0.000 0.749 421 L CB -0.610 41.440 42.059 -0.016 0.000 0.890 421 L HN 0.228 nan 8.230 nan 0.000 0.431 422 K N 0.014 120.413 120.400 -0.003 0.000 2.209 422 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 422 K C 2.088 178.692 176.600 0.007 0.000 1.048 422 K CA 1.061 57.349 56.287 0.001 0.000 0.940 422 K CB -0.096 32.383 32.500 -0.034 0.000 0.729 422 K HN 0.279 nan 8.250 nan 0.000 0.451 423 L N 0.256 121.478 121.223 -0.002 0.000 2.127 423 L HA -0.100 4.240 4.340 -0.000 0.000 0.203 423 L C 2.111 178.964 176.870 -0.028 0.000 1.080 423 L CA 0.831 55.662 54.840 -0.015 0.000 0.768 423 L CB -0.224 41.822 42.059 -0.022 0.000 0.924 423 L HN 0.166 nan 8.230 nan 0.000 0.444 424 N N -0.777 117.915 118.700 -0.013 0.000 2.416 424 N HA -0.097 4.642 4.740 -0.000 0.000 0.177 424 N C 0.026 175.356 175.510 -0.300 0.000 1.036 424 N CA 0.774 53.752 53.050 -0.121 0.000 0.901 424 N CB 0.184 38.629 38.487 -0.071 0.000 0.976 424 N HN 0.305 nan 8.380 nan 0.000 0.444 425 H N -1.463 117.574 119.070 -0.055 0.000 2.379 425 H HA 0.312 4.868 4.556 -0.001 0.000 0.229 425 H C -1.901 173.403 175.328 -0.040 0.000 1.423 425 H CA -1.592 54.426 56.048 -0.051 0.000 1.375 425 H CB 1.428 31.155 29.762 -0.058 0.000 1.592 425 H HN 0.143 nan 8.280 nan 0.000 0.507 426 P HA -0.252 nan 4.420 nan 0.000 0.216 426 P C 1.632 178.944 177.300 0.019 0.000 1.154 426 P CA 1.434 64.542 63.100 0.013 0.000 0.865 426 P CB 0.512 32.206 31.700 -0.011 0.000 0.789 427 E N -0.738 119.475 120.200 0.022 0.000 2.474 427 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 427 E C 0.442 177.055 176.600 0.022 0.000 1.041 427 E CA 0.381 56.791 56.400 0.016 0.000 0.874 427 E CB -0.738 28.965 29.700 0.006 0.000 0.914 427 E HN 0.002 nan 8.360 nan 0.000 0.498 428 S N 2.104 117.830 115.700 0.043 0.000 3.036 428 S HA 0.180 4.649 4.470 -0.000 0.000 0.301 428 S C -0.056 174.547 174.600 0.004 0.000 1.205 428 S CA -0.217 57.994 58.200 0.019 0.000 0.999 428 S CB -0.599 62.611 63.200 0.016 0.000 1.337 428 S HN 0.317 nan 8.310 nan 0.000 0.515 429 S N 4.053 119.755 115.700 0.002 0.000 2.552 429 S HA 0.127 4.597 4.470 -0.000 0.000 0.289 429 S C 0.488 175.091 174.600 0.005 0.000 1.304 429 S CA -0.258 57.946 58.200 0.006 0.000 1.063 429 S CB 0.414 63.617 63.200 0.005 0.000 0.848 429 S HN 0.820 nan 8.310 nan 0.000 0.499 430 Q N -0.158 119.657 119.800 0.026 0.000 2.461 430 Q HA -0.182 4.158 4.340 -0.000 0.000 0.264 430 Q C 0.374 176.390 176.000 0.026 0.000 1.085 430 Q CA 0.831 56.659 55.803 0.041 0.000 1.006 430 Q CB -1.903 26.849 28.738 0.024 0.000 1.437 430 Q HN 0.865 nan 8.270 nan 0.000 0.514 431 L N -0.865 120.364 121.223 0.010 0.000 2.131 431 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 431 L C 1.566 178.440 176.870 0.006 0.000 1.092 431 L CA 2.206 57.016 54.840 -0.050 0.000 0.759 431 L CB -0.451 41.528 42.059 -0.133 0.000 0.903 431 L HN 0.521 nan 8.230 nan 0.000 0.435 432 F N 0.424 120.325 119.950 -0.082 0.000 2.095 432 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 432 F C 2.294 178.083 175.800 -0.018 0.000 1.104 432 F CA 1.499 59.471 58.000 -0.045 0.000 1.232 432 F CB -0.837 38.155 39.000 -0.014 0.000 0.987 432 F HN 0.143 nan 8.300 nan 0.000 0.475 433 A N 0.381 123.153 122.820 -0.079 0.000 1.929 433 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 433 A C 2.277 179.791 177.584 -0.117 0.000 1.176 433 A CA 1.291 53.229 52.037 -0.165 0.000 0.628 433 A CB -0.525 18.444 19.000 -0.052 0.000 0.816 433 A HN 0.312 nan 8.150 nan 0.000 0.444 434 K N -0.592 119.762 120.400 -0.077 0.000 2.057 434 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 434 K C 1.908 178.458 176.600 -0.084 0.000 1.049 434 K CA 1.323 57.567 56.287 -0.072 0.000 0.931 434 K CB -0.650 31.799 32.500 -0.085 0.000 0.714 434 K HN 0.450 nan 8.250 nan 0.000 0.440 435 L N 1.534 122.677 121.223 -0.134 0.000 2.056 435 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 435 L C 2.149 178.999 176.870 -0.034 0.000 1.078 435 L CA 1.301 56.036 54.840 -0.175 0.000 0.749 435 L CB -0.457 41.422 42.059 -0.300 0.000 0.901 435 L HN 0.052 nan 8.230 nan 0.000 0.433 436 L N -0.822 120.360 121.223 -0.068 0.000 2.042 436 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 436 L C 2.578 179.485 176.870 0.062 0.000 1.076 436 L CA 1.476 56.319 54.840 0.005 0.000 0.749 436 L CB -0.737 41.200 42.059 -0.202 0.000 0.893 436 L HN 0.406 nan 8.230 nan 0.000 0.432 437 Q N -0.296 119.517 119.800 0.022 0.000 2.364 437 Q HA -0.152 4.188 4.340 -0.000 0.000 0.209 437 Q C 1.931 178.003 176.000 0.119 0.000 0.977 437 Q CA 0.669 56.502 55.803 0.051 0.000 0.885 437 Q CB -0.006 28.747 28.738 0.025 0.000 0.941 437 Q HN 0.330 nan 8.270 nan 0.000 0.464 438 K N 0.565 121.074 120.400 0.182 0.000 2.288 438 K HA 0.014 4.333 4.320 -0.000 0.000 0.201 438 K C 1.665 178.450 176.600 0.309 0.000 1.048 438 K CA 0.715 57.191 56.287 0.316 0.000 0.956 438 K CB -0.054 32.731 32.500 0.475 0.000 0.746 438 K HN 0.327 nan 8.250 nan 0.000 0.461 439 M N 0.445 120.206 119.600 0.268 0.000 2.530 439 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 439 M C 1.426 177.781 176.300 0.092 0.000 1.067 439 M CA 1.157 56.569 55.300 0.187 0.000 1.071 439 M CB -0.290 32.401 32.600 0.152 0.000 1.405 439 M HN 0.026 nan 8.290 nan 0.000 0.478 440 T N -0.343 114.269 114.554 0.097 0.000 2.852 440 T HA -0.073 4.276 4.350 -0.000 0.000 0.256 440 T C 0.974 175.699 174.700 0.041 0.000 1.038 440 T CA 1.289 63.425 62.100 0.060 0.000 1.141 440 T CB -0.283 68.622 68.868 0.062 0.000 0.869 440 T HN 0.414 nan 8.240 nan 0.000 0.439 441 D N 1.203 121.650 120.400 0.079 0.000 2.263 441 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 441 D C 1.852 178.059 176.300 -0.156 0.000 0.971 441 D CA 0.534 54.566 54.000 0.052 0.000 0.867 441 D CB -0.232 40.734 40.800 0.277 0.000 0.929 441 D HN 0.271 nan 8.370 nan 0.000 0.492 442 L N 0.227 121.334 121.223 -0.192 0.000 2.044 442 L HA -0.054 4.285 4.340 -0.000 0.000 0.205 442 L C 2.437 179.240 176.870 -0.112 0.000 1.075 442 L CA 0.678 55.352 54.840 -0.277 0.000 0.747 442 L CB -0.179 41.767 42.059 -0.189 0.000 0.903 442 L HN -0.019 nan 8.230 nan 0.000 0.435 443 R N 0.295 120.770 120.500 -0.041 0.000 2.105 443 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 443 R C 2.110 178.408 176.300 -0.003 0.000 1.135 443 R CA 1.355 57.456 56.100 0.002 0.000 0.967 443 R CB -0.628 29.682 30.300 0.017 0.000 0.861 443 R HN 0.548 nan 8.270 nan 0.000 0.442 444 Q N -0.218 119.568 119.800 -0.024 0.000 2.230 444 Q HA -0.013 4.326 4.340 -0.000 0.000 0.202 444 Q C 2.012 177.982 176.000 -0.050 0.000 0.963 444 Q CA 0.586 56.375 55.803 -0.023 0.000 0.866 444 Q CB 0.066 28.796 28.738 -0.014 0.000 0.931 444 Q HN 0.199 nan 8.270 nan 0.000 0.452 445 I N 0.034 120.536 120.570 -0.113 0.000 2.163 445 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 445 I C 2.310 178.364 176.117 -0.105 0.000 1.081 445 I CA 1.062 62.245 61.300 -0.195 0.000 1.353 445 I CB -1.196 36.558 38.000 -0.409 0.000 1.054 445 I HN 0.048 nan 8.210 nan 0.000 0.407 446 V N 0.989 120.895 119.914 -0.013 0.000 2.219 446 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 446 V C 2.600 178.759 176.094 0.109 0.000 1.053 446 V CA 2.666 65.017 62.300 0.084 0.000 1.009 446 V CB -1.341 30.544 31.823 0.103 0.000 0.636 446 V HN 0.431 nan 8.190 nan 0.000 0.445 447 T N -0.667 113.932 114.554 0.075 0.000 2.607 447 T HA -0.309 4.041 4.350 -0.000 0.000 0.267 447 T C 1.877 176.607 174.700 0.050 0.000 1.049 447 T CA 2.001 64.142 62.100 0.068 0.000 1.162 447 T CB -0.410 68.483 68.868 0.042 0.000 0.863 447 T HN 0.621 nan 8.240 nan 0.000 0.424 448 E N -0.116 120.096 120.200 0.019 0.000 2.136 448 E HA -0.310 4.040 4.350 -0.000 0.000 0.202 448 E C 2.132 178.729 176.600 -0.004 0.000 1.019 448 E CA 1.498 57.888 56.400 -0.016 0.000 0.819 448 E CB -0.126 29.554 29.700 -0.034 0.000 0.739 448 E HN 0.581 nan 8.360 nan 0.000 0.458 449 H N -0.456 118.592 119.070 -0.036 0.000 2.436 449 H HA -0.019 4.537 4.556 -0.000 0.000 0.294 449 H C 2.008 177.362 175.328 0.044 0.000 1.048 449 H CA 1.336 57.411 56.048 0.046 0.000 1.353 449 H CB 0.147 29.966 29.762 0.095 0.000 1.414 449 H HN 0.102 nan 8.280 nan 0.000 0.536 450 V N 1.527 121.549 119.914 0.179 0.000 2.407 450 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 450 V C 2.490 178.547 176.094 -0.062 0.000 1.055 450 V CA 1.898 64.222 62.300 0.040 0.000 1.049 450 V CB -0.496 31.381 31.823 0.090 0.000 0.662 450 V HN 0.439 nan 8.190 nan 0.000 0.455 451 Q N -0.199 119.565 119.800 -0.060 0.000 2.124 451 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 451 Q C 2.255 178.155 176.000 -0.167 0.000 0.977 451 Q CA 1.411 57.153 55.803 -0.101 0.000 0.850 451 Q CB -0.248 28.431 28.738 -0.099 0.000 0.901 451 Q HN 0.561 nan 8.270 nan 0.000 0.429 452 L N -0.236 120.846 121.223 -0.236 0.000 2.109 452 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 452 L C 2.159 178.935 176.870 -0.157 0.000 1.086 452 L CA 0.399 55.015 54.840 -0.374 0.000 0.760 452 L CB -0.369 41.182 42.059 -0.846 0.000 0.910 452 L HN 0.210 nan 8.230 nan 0.000 0.437 453 L N -0.317 120.843 121.223 -0.106 0.000 2.083 453 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 453 L C 2.735 179.534 176.870 -0.118 0.000 1.083 453 L CA 1.603 56.389 54.840 -0.089 0.000 0.752 453 L CB -0.663 41.265 42.059 -0.218 0.000 0.899 453 L HN 0.244 nan 8.230 nan 0.000 0.433 454 Q N -1.037 118.686 119.800 -0.128 0.000 2.119 454 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 454 Q C 2.342 178.272 176.000 -0.117 0.000 0.972 454 Q CA 1.324 57.064 55.803 -0.105 0.000 0.847 454 Q CB -0.318 28.368 28.738 -0.087 0.000 0.903 454 Q HN 0.384 nan 8.270 nan 0.000 0.433 455 V N 1.006 120.827 119.914 -0.155 0.000 2.358 455 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 455 V C 2.275 178.253 176.094 -0.192 0.000 1.047 455 V CA 1.008 63.200 62.300 -0.180 0.000 1.035 455 V CB -0.419 31.259 31.823 -0.241 0.000 0.658 455 V HN 0.236 nan 8.190 nan 0.000 0.452 456 I N 0.427 120.871 120.570 -0.209 0.000 2.179 456 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 456 I C 2.427 178.464 176.117 -0.133 0.000 1.088 456 I CA 1.609 62.771 61.300 -0.230 0.000 1.357 456 I CB -1.219 36.628 38.000 -0.255 0.000 1.051 456 I HN 0.311 nan 8.210 nan 0.000 0.409 457 K N 1.822 122.165 120.400 -0.094 0.000 2.374 457 K HA -0.213 4.107 4.320 -0.000 0.000 0.202 457 K C 1.622 178.193 176.600 -0.048 0.000 1.044 457 K CA 1.642 57.897 56.287 -0.053 0.000 0.933 457 K CB -0.064 32.408 32.500 -0.047 0.000 0.745 457 K HN 0.590 nan 8.250 nan 0.000 0.474 458 K N -4.152 116.207 120.400 -0.068 0.000 2.521 458 K HA 0.158 4.478 4.320 -0.000 0.000 0.213 458 K C 1.176 177.737 176.600 -0.065 0.000 1.223 458 K CA 0.129 56.382 56.287 -0.056 0.000 1.013 458 K CB 0.264 32.733 32.500 -0.052 0.000 1.017 458 K HN -0.174 nan 8.250 nan 0.000 0.591 459 T N 1.129 115.626 114.554 -0.095 0.000 2.942 459 T HA 0.027 4.377 4.350 -0.000 0.000 0.265 459 T C -0.205 174.462 174.700 -0.056 0.000 1.062 459 T CA 1.174 63.216 62.100 -0.097 0.000 1.139 459 T CB 0.027 68.796 68.868 -0.165 0.000 0.883 459 T HN 0.168 nan 8.240 nan 0.000 0.468 460 E N 1.019 121.191 120.200 -0.046 0.000 2.593 460 E HA 0.237 4.586 4.350 -0.000 0.000 0.232 460 E C 0.650 177.250 176.600 0.001 0.000 1.026 460 E CA -0.182 56.217 56.400 -0.002 0.000 0.772 460 E CB 0.819 30.545 29.700 0.044 0.000 1.310 460 E HN 0.223 nan 8.360 nan 0.000 0.413 461 T N -1.402 113.152 114.554 -0.000 0.000 3.160 461 T HA -0.100 4.250 4.350 -0.000 0.000 0.257 461 T C 0.918 175.628 174.700 0.017 0.000 1.147 461 T CA 0.593 62.696 62.100 0.005 0.000 1.064 461 T CB -0.050 68.819 68.868 0.000 0.000 0.949 461 T HN 0.265 nan 8.240 nan 0.000 0.526 462 D N 0.175 120.589 120.400 0.023 0.000 2.327 462 D HA 0.130 4.770 4.640 -0.000 0.000 0.205 462 D C 0.839 177.164 176.300 0.042 0.000 0.989 462 D CA -0.151 53.867 54.000 0.030 0.000 0.873 462 D CB -0.306 40.511 40.800 0.027 0.000 0.955 462 D HN 0.412 nan 8.370 nan 0.000 0.515 463 M N 1.869 121.498 119.600 0.048 0.000 2.180 463 M HA 0.248 4.728 4.480 -0.000 0.000 0.358 463 M C -0.591 175.754 176.300 0.076 0.000 1.233 463 M CA -0.362 54.978 55.300 0.068 0.000 1.114 463 M CB 1.035 33.683 32.600 0.080 0.000 1.594 463 M HN -0.010 nan 8.290 nan 0.000 0.467 464 S N 5.494 121.248 115.700 0.090 0.000 2.578 464 S HA 0.676 5.146 4.470 -0.000 0.000 0.283 464 S C -0.656 174.015 174.600 0.118 0.000 1.195 464 S CA -1.086 57.170 58.200 0.095 0.000 1.050 464 S CB 1.274 64.530 63.200 0.093 0.000 1.012 464 S HN 0.632 nan 8.310 nan 0.000 0.511 465 L N 2.743 124.038 121.223 0.120 0.000 2.325 465 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 465 L C 0.582 177.562 176.870 0.183 0.000 1.023 465 L CA -0.513 54.416 54.840 0.149 0.000 0.811 465 L CB 0.719 42.865 42.059 0.144 0.000 1.249 465 L HN 0.880 nan 8.230 nan 0.000 0.431 466 H N 4.650 123.799 119.070 0.132 0.000 3.004 466 H HA 0.039 4.595 4.556 -0.000 0.000 0.316 466 H C -1.703 173.713 175.328 0.147 0.000 1.014 466 H CA -0.957 55.203 56.048 0.187 0.000 1.454 466 H CB 1.381 31.285 29.762 0.237 0.000 1.472 466 H HN 0.319 nan 8.280 nan 0.000 0.571 467 P HA -0.237 nan 4.420 nan 0.000 0.217 467 P C 2.097 179.557 177.300 0.267 0.000 1.158 467 P CA 1.076 64.260 63.100 0.139 0.000 0.887 467 P CB 0.229 31.935 31.700 0.011 0.000 0.792 468 L N -1.489 120.023 121.223 0.482 0.000 1.963 468 L HA -0.253 4.087 4.340 -0.000 0.000 0.220 468 L C 2.215 179.197 176.870 0.186 0.000 1.076 468 L CA 1.827 56.831 54.840 0.273 0.000 0.772 468 L CB -0.962 41.192 42.059 0.158 0.000 0.892 468 L HN -0.031 nan 8.230 nan 0.000 0.435 469 L N -0.457 120.904 121.223 0.230 0.000 2.081 469 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 469 L C 2.594 179.682 176.870 0.365 0.000 1.080 469 L CA 1.676 56.677 54.840 0.267 0.000 0.754 469 L CB -0.964 41.279 42.059 0.306 0.000 0.893 469 L HN 0.353 nan 8.230 nan 0.000 0.433 470 Q N -1.123 118.855 119.800 0.296 0.000 2.050 470 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 470 Q C 2.185 178.304 176.000 0.199 0.000 0.980 470 Q CA 1.670 57.626 55.803 0.256 0.000 0.840 470 Q CB -0.035 28.805 28.738 0.170 0.000 0.898 470 Q HN 0.392 nan 8.270 nan 0.000 0.424 471 E N 1.149 121.428 120.200 0.132 0.000 2.077 471 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 471 E C 1.617 178.222 176.600 0.009 0.000 0.989 471 E CA 0.787 57.229 56.400 0.070 0.000 0.800 471 E CB -0.374 29.359 29.700 0.055 0.000 0.746 471 E HN 0.360 nan 8.360 nan 0.000 0.452 472 I N 0.133 120.674 120.570 -0.047 0.000 3.083 472 I HA -0.187 3.982 4.170 -0.000 0.000 0.273 472 I C 0.406 176.298 176.117 -0.375 0.000 1.297 472 I CA 1.155 62.323 61.300 -0.221 0.000 1.452 472 I CB -0.520 37.325 38.000 -0.260 0.000 1.078 472 I HN 0.123 nan 8.210 nan 0.000 0.484 473 Y N 1.093 121.379 120.300 -0.023 0.000 2.466 473 Y HA 0.108 4.658 4.550 -0.000 0.000 0.272 473 Y C 1.676 177.555 175.900 -0.035 0.000 1.169 473 Y CA 0.133 58.213 58.100 -0.033 0.000 1.285 473 Y CB -0.175 38.291 38.460 0.011 0.000 1.078 473 Y HN 0.144 nan 8.280 nan 0.000 0.523 474 K N 1.281 121.724 120.400 0.071 0.000 3.322 474 K HA -0.005 4.315 4.320 -0.000 0.000 0.291 474 K C -0.283 176.344 176.600 0.045 0.000 1.131 474 K CA -0.006 56.323 56.287 0.069 0.000 1.185 474 K CB -0.424 32.108 32.500 0.054 0.000 1.338 474 K HN 0.094 nan 8.250 nan 0.000 0.380 475 D N 0.610 121.035 120.400 0.042 0.000 2.181 475 D HA 0.161 4.801 4.640 -0.000 0.000 0.262 475 D C 0.357 176.758 176.300 0.168 0.000 1.222 475 D CA 0.095 54.098 54.000 0.005 0.000 0.993 475 D CB 0.403 41.208 40.800 0.009 0.000 1.160 475 D HN 0.325 nan 8.370 nan 0.000 0.528 476 L N 0.000 121.341 121.223 0.197 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.981 54.840 0.235 0.000 0.813 476 L CB 0.000 42.294 42.059 0.392 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502