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 2zxz_1_A DATA FIRST_RESID 229 DATA SEQUENCE DMPVERILEA ELAVEPXXXX XXXXXXXXXX XXXNDPVTNI CQAADKQLFT DATA SEQUENCE LVEWAKRIPH FSELPLDDQV ILLRAGWNEL LIASFSHRSI AVKDGILLAT DATA SEQUENCE GLHVHRNSAH SAGVGAIFDR VLTELVSKMR DMQMDKTELG CLRAIVLFNP DATA SEQUENCE DSKGLSNPAE VEALREKVYA SLEAYCKHKY PEQPGRFAKL LLRLPALRSI DATA SEQUENCE GLKCLEHLFF FKLIGDTPID TFLMEMLEAP 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 229 D HA 0.000 nan 4.640 nan 0.000 0.175 229 D C 0.000 176.385 176.300 0.141 0.000 2.045 229 D CA 0.000 54.044 54.000 0.073 0.000 0.868 229 D CB 0.000 40.811 40.800 0.018 0.000 0.688 230 M N 1.906 121.546 119.600 0.067 0.000 2.389 230 M HA 0.501 4.981 4.480 -0.000 0.000 0.206 230 M C -2.847 173.472 176.300 0.032 0.000 0.976 230 M CA -1.842 53.500 55.300 0.071 0.000 0.648 230 M CB 1.646 34.272 32.600 0.044 0.000 1.474 230 M HN -0.288 nan 8.290 nan 0.000 0.398 231 P HA 0.158 nan 4.420 nan 0.000 0.280 231 P C 1.060 178.356 177.300 -0.006 0.000 1.244 231 P CA -0.478 62.624 63.100 0.003 0.000 0.784 231 P CB 0.781 32.478 31.700 -0.006 0.000 0.913 232 V N 0.466 120.372 119.914 -0.013 0.000 2.809 232 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 232 V C 1.635 177.690 176.094 -0.064 0.000 1.080 232 V CA 1.480 63.744 62.300 -0.060 0.000 1.102 232 V CB -1.334 30.413 31.823 -0.126 0.000 0.705 232 V HN 0.268 nan 8.190 nan 0.000 0.475 233 E N 0.631 120.815 120.200 -0.027 0.000 2.150 233 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 233 E C 2.421 179.008 176.600 -0.021 0.000 0.985 233 E CA 1.106 57.497 56.400 -0.015 0.000 0.814 233 E CB -0.232 29.468 29.700 0.000 0.000 0.752 233 E HN 0.519 nan 8.360 nan 0.000 0.466 234 R N -0.118 120.365 120.500 -0.027 0.000 2.093 234 R HA 0.067 4.407 4.340 -0.000 0.000 0.224 234 R C 2.358 178.629 176.300 -0.049 0.000 1.101 234 R CA 0.710 56.787 56.100 -0.038 0.000 0.979 234 R CB -0.359 29.913 30.300 -0.046 0.000 0.877 234 R HN 0.276 nan 8.270 nan 0.000 0.441 235 I N 1.095 121.639 120.570 -0.044 0.000 2.286 235 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 235 I C 2.531 178.642 176.117 -0.010 0.000 1.115 235 I CA 0.997 62.273 61.300 -0.039 0.000 1.392 235 I CB -0.231 37.762 38.000 -0.012 0.000 1.065 235 I HN 0.099 nan 8.210 nan 0.000 0.418 236 L N 0.532 121.741 121.223 -0.024 0.000 2.083 236 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 236 L C 2.469 179.347 176.870 0.014 0.000 1.083 236 L CA 1.684 56.518 54.840 -0.011 0.000 0.752 236 L CB -0.247 41.796 42.059 -0.027 0.000 0.899 236 L HN 0.307 nan 8.230 nan 0.000 0.433 237 E N -0.494 119.707 120.200 0.002 0.000 2.150 237 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 237 E C 2.143 178.753 176.600 0.016 0.000 0.985 237 E CA 0.894 57.298 56.400 0.008 0.000 0.814 237 E CB -0.034 29.662 29.700 -0.006 0.000 0.752 237 E HN 0.579 nan 8.360 nan 0.000 0.466 238 A N 1.560 124.377 122.820 -0.004 0.000 1.902 238 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 238 A C 1.994 179.689 177.584 0.186 0.000 1.181 238 A CA 1.198 53.229 52.037 -0.010 0.000 0.623 238 A CB -0.220 18.642 19.000 -0.230 0.000 0.818 238 A HN 0.069 nan 8.150 nan 0.000 0.443 239 E N 0.007 120.331 120.200 0.207 0.000 2.072 239 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 239 E C 2.035 178.701 176.600 0.110 0.000 0.985 239 E CA 0.987 57.505 56.400 0.196 0.000 0.801 239 E CB -0.376 29.386 29.700 0.103 0.000 0.750 239 E HN 0.677 nan 8.360 nan 0.000 0.452 240 L N 0.310 121.580 121.223 0.077 0.000 2.217 240 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 240 L C 2.351 179.257 176.870 0.061 0.000 1.107 240 L CA 0.798 55.673 54.840 0.059 0.000 0.783 240 L CB -0.343 41.743 42.059 0.045 0.000 0.919 240 L HN 0.014 nan 8.230 nan 0.000 0.442 241 A N -0.888 121.974 122.820 0.069 0.000 2.168 241 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 241 A C 2.135 179.768 177.584 0.081 0.000 1.152 241 A CA 0.999 53.074 52.037 0.065 0.000 0.716 241 A CB -0.243 18.790 19.000 0.054 0.000 0.794 241 A HN 0.227 nan 8.150 nan 0.000 0.465 242 V N -0.132 119.843 119.914 0.102 0.000 3.431 242 V HA 0.014 4.134 4.120 -0.000 0.000 0.253 242 V C 0.577 176.711 176.094 0.067 0.000 1.184 242 V CA 0.055 62.417 62.300 0.104 0.000 1.104 242 V CB -0.234 31.680 31.823 0.151 0.000 0.799 242 V HN 0.524 nan 8.190 nan 0.000 0.462 243 E N 2.235 122.470 120.200 0.058 0.000 2.465 243 E HA 0.136 4.486 4.350 -0.000 0.000 0.260 243 E C -1.870 174.755 176.600 0.042 0.000 0.980 243 E CA -0.750 55.677 56.400 0.046 0.000 0.927 243 E CB 0.278 30.007 29.700 0.048 0.000 0.934 243 E HN 0.421 nan 8.360 nan 0.000 0.459 263 D N 1.402 121.769 120.400 -0.055 0.000 2.359 263 D HA 0.380 5.020 4.640 -0.000 0.000 0.230 263 D C -1.773 174.473 176.300 -0.089 0.000 1.118 263 D CA -2.018 51.936 54.000 -0.077 0.000 0.844 263 D CB 1.866 42.612 40.800 -0.089 0.000 1.059 263 D HN 0.091 nan 8.370 nan 0.000 0.493 264 P HA -0.137 nan 4.420 nan 0.000 0.218 264 P C 1.505 178.735 177.300 -0.117 0.000 1.148 264 P CA 0.440 63.482 63.100 -0.096 0.000 0.822 264 P CB 0.398 32.032 31.700 -0.111 0.000 0.784 265 V N -0.545 119.269 119.914 -0.166 0.000 2.427 265 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 265 V C 2.242 178.204 176.094 -0.220 0.000 1.051 265 V CA 2.411 64.565 62.300 -0.244 0.000 1.048 265 V CB -1.691 29.855 31.823 -0.462 0.000 0.666 265 V HN 0.206 nan 8.190 nan 0.000 0.456 266 T N 0.359 114.806 114.554 -0.178 0.000 2.746 266 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 266 T C 1.798 176.452 174.700 -0.077 0.000 1.039 266 T CA 1.550 63.578 62.100 -0.119 0.000 1.142 266 T CB -0.354 68.458 68.868 -0.092 0.000 0.866 266 T HN 0.451 nan 8.240 nan 0.000 0.444 267 N N 1.129 119.785 118.700 -0.073 0.000 2.244 267 N HA 0.056 4.796 4.740 -0.000 0.000 0.183 267 N C 1.834 177.309 175.510 -0.059 0.000 1.016 267 N CA 0.820 53.837 53.050 -0.055 0.000 0.866 267 N CB -0.281 38.176 38.487 -0.050 0.000 0.980 267 N HN 0.411 nan 8.380 nan 0.000 0.430 268 I N 0.059 120.584 120.570 -0.075 0.000 2.406 268 I HA -0.169 4.001 4.170 -0.000 0.000 0.249 268 I C 1.966 178.051 176.117 -0.054 0.000 1.122 268 I CA 0.535 61.783 61.300 -0.087 0.000 1.431 268 I CB -0.075 37.870 38.000 -0.091 0.000 1.087 268 I HN 0.092 nan 8.210 nan 0.000 0.424 269 C N 0.020 119.301 119.300 -0.031 0.000 2.450 269 C HA -0.121 4.339 4.460 -0.000 0.000 0.279 269 C C 2.815 177.818 174.990 0.022 0.000 1.335 269 C CA 0.616 59.645 59.018 0.017 0.000 1.749 269 C CB -0.842 26.911 27.740 0.021 0.000 1.963 269 C HN 0.524 nan 8.230 nan 0.000 0.501 270 Q N 0.963 120.765 119.800 0.004 0.000 2.050 270 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 270 Q C 2.318 178.335 176.000 0.029 0.000 0.980 270 Q CA 1.901 57.715 55.803 0.020 0.000 0.840 270 Q CB -0.222 28.518 28.738 0.003 0.000 0.898 270 Q HN 0.663 nan 8.270 nan 0.000 0.424 271 A N 0.472 123.292 122.820 0.001 0.000 1.969 271 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 271 A C 2.189 179.785 177.584 0.020 0.000 1.169 271 A CA 1.487 53.523 52.037 -0.002 0.000 0.635 271 A CB -0.703 18.267 19.000 -0.051 0.000 0.810 271 A HN 0.538 nan 8.150 nan 0.000 0.445 272 A N -0.009 122.824 122.820 0.021 0.000 1.873 272 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 272 A C 1.841 179.441 177.584 0.027 0.000 1.186 272 A CA 2.026 54.093 52.037 0.050 0.000 0.616 272 A CB -0.718 18.335 19.000 0.090 0.000 0.823 272 A HN 0.542 nan 8.150 nan 0.000 0.442 273 D N -0.873 119.549 120.400 0.037 0.000 2.117 273 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 273 D C 1.986 178.394 176.300 0.180 0.000 0.987 273 D CA 1.607 55.632 54.000 0.041 0.000 0.829 273 D CB -0.062 40.817 40.800 0.130 0.000 0.961 273 D HN 0.449 nan 8.370 nan 0.000 0.460 274 K N -0.416 120.117 120.400 0.221 0.000 2.063 274 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 274 K C 1.999 178.762 176.600 0.271 0.000 1.048 274 K CA 1.160 57.620 56.287 0.288 0.000 0.928 274 K CB 0.127 32.712 32.500 0.141 0.000 0.713 274 K HN 0.109 nan 8.250 nan 0.000 0.442 275 Q N 0.313 120.189 119.800 0.126 0.000 2.311 275 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 275 Q C 2.058 178.064 176.000 0.009 0.000 0.954 275 Q CA 0.688 56.536 55.803 0.075 0.000 0.885 275 Q CB 0.050 28.815 28.738 0.045 0.000 0.963 275 Q HN 0.385 nan 8.270 nan 0.000 0.471 276 L N -0.617 120.522 121.223 -0.141 0.000 2.083 276 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 276 L C 1.962 178.674 176.870 -0.264 0.000 1.083 276 L CA 1.078 55.621 54.840 -0.496 0.000 0.752 276 L CB -0.373 40.925 42.059 -1.269 0.000 0.899 276 L HN 0.144 nan 8.230 nan 0.000 0.433 277 F N -0.475 119.578 119.950 0.171 0.000 2.146 277 F HA -0.204 4.323 4.527 0.000 0.000 0.298 277 F C 2.621 178.524 175.800 0.170 0.000 1.096 277 F CA 1.602 59.775 58.000 0.288 0.000 1.275 277 F CB -1.023 38.108 39.000 0.218 0.000 1.008 277 F HN -0.010 nan 8.300 nan 0.000 0.480 278 T N 0.727 115.458 114.554 0.296 0.000 2.821 278 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 278 T C 1.937 176.744 174.700 0.178 0.000 1.046 278 T CA 1.103 63.321 62.100 0.198 0.000 1.139 278 T CB -0.518 68.433 68.868 0.139 0.000 0.871 278 T HN 0.104 nan 8.240 nan 0.000 0.454 279 L N 1.672 122.966 121.223 0.119 0.000 2.046 279 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 279 L C 2.399 179.394 176.870 0.208 0.000 1.077 279 L CA 1.497 56.406 54.840 0.114 0.000 0.747 279 L CB -0.775 41.280 42.059 -0.006 0.000 0.896 279 L HN 0.085 nan 8.230 nan 0.000 0.432 280 V N -0.237 119.787 119.914 0.184 0.000 2.407 280 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 280 V C 2.637 178.832 176.094 0.168 0.000 1.055 280 V CA 1.811 64.228 62.300 0.195 0.000 1.049 280 V CB -0.785 31.188 31.823 0.250 0.000 0.662 280 V HN 0.462 nan 8.190 nan 0.000 0.455 281 E N -1.070 119.241 120.200 0.184 0.000 2.150 281 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 281 E C 1.814 178.484 176.600 0.117 0.000 0.985 281 E CA 1.337 57.822 56.400 0.142 0.000 0.814 281 E CB -0.245 29.543 29.700 0.146 0.000 0.752 281 E HN 0.843 nan 8.360 nan 0.000 0.466 282 W N 1.836 123.116 121.300 -0.033 0.000 2.355 282 W HA -0.160 4.499 4.660 -0.000 0.000 0.309 282 W C 2.366 178.788 176.519 -0.162 0.000 1.206 282 W CA 2.387 59.684 57.345 -0.081 0.000 1.284 282 W CB -0.396 29.010 29.460 -0.089 0.000 1.145 282 W HN 0.027 nan 8.180 nan 0.000 0.502 283 A N 0.712 123.384 122.820 -0.247 0.000 1.940 283 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 283 A C 1.952 179.121 177.584 -0.691 0.000 1.176 283 A CA 2.106 53.613 52.037 -0.882 0.000 0.631 283 A CB -0.770 17.648 19.000 -0.970 0.000 0.814 283 A HN 0.421 nan 8.150 nan 0.000 0.446 284 K N -0.660 119.616 120.400 -0.205 0.000 2.097 284 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 284 K C 2.090 178.648 176.600 -0.070 0.000 1.049 284 K CA 1.482 57.789 56.287 0.033 0.000 0.933 284 K CB -0.169 32.376 32.500 0.074 0.000 0.717 284 K HN 0.415 nan 8.250 nan 0.000 0.442 285 R N 0.425 120.807 120.500 -0.198 0.000 2.280 285 R HA 0.043 4.383 4.340 -0.000 0.000 0.207 285 R C 0.336 176.473 176.300 -0.273 0.000 1.043 285 R CA 0.251 56.230 56.100 -0.202 0.000 1.006 285 R CB 0.040 30.227 30.300 -0.188 0.000 0.885 285 R HN 0.069 nan 8.270 nan 0.000 0.467 286 I N 3.224 123.545 120.570 -0.415 0.000 2.452 286 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 286 I C -2.095 173.995 176.117 -0.045 0.000 1.079 286 I CA -3.146 57.959 61.300 -0.325 0.000 1.387 286 I CB 0.361 38.008 38.000 -0.588 0.000 1.404 286 I HN -0.289 nan 8.210 nan 0.000 0.522 287 P HA -0.054 nan 4.420 nan 0.000 0.261 287 P C 0.267 177.574 177.300 0.010 0.000 1.173 287 P CA 0.792 63.802 63.100 -0.150 0.000 0.760 287 P CB 0.096 31.691 31.700 -0.175 0.000 0.783 288 H N -0.470 118.660 119.070 0.099 0.000 3.642 288 H HA -0.227 4.329 4.556 0.000 0.000 0.185 288 H C 0.990 176.425 175.328 0.178 0.000 0.992 288 H CA 1.182 57.276 56.048 0.077 0.000 1.216 288 H CB -2.061 27.682 29.762 -0.031 0.000 1.055 288 H HN 0.478 nan 8.280 nan 0.000 0.351 289 F N 2.013 122.110 119.950 0.245 0.000 2.163 289 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 289 F C 2.265 178.137 175.800 0.120 0.000 1.094 289 F CA 1.709 59.860 58.000 0.252 0.000 1.290 289 F CB 0.043 39.102 39.000 0.099 0.000 1.017 289 F HN 0.027 nan 8.300 nan 0.000 0.483 290 S N 0.018 115.811 115.700 0.156 0.000 2.447 290 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 290 S C 1.569 176.151 174.600 -0.030 0.000 1.006 290 S CA 1.199 59.421 58.200 0.037 0.000 0.957 290 S CB -0.391 62.862 63.200 0.088 0.000 0.773 290 S HN 0.516 nan 8.310 nan 0.000 0.507 291 E N 0.527 120.729 120.200 0.003 0.000 2.435 291 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 291 E C -0.083 176.498 176.600 -0.031 0.000 1.029 291 E CA 0.026 56.428 56.400 0.004 0.000 0.865 291 E CB -0.017 29.718 29.700 0.057 0.000 0.833 291 E HN 0.419 nan 8.360 nan 0.000 0.510 292 L N 2.676 123.849 121.223 -0.084 0.000 2.439 292 L HA 0.146 4.486 4.340 -0.000 0.000 0.269 292 L C -1.951 174.846 176.870 -0.121 0.000 1.179 292 L CA -2.089 52.685 54.840 -0.110 0.000 0.828 292 L CB -0.038 41.919 42.059 -0.170 0.000 1.106 292 L HN -0.120 nan 8.230 nan 0.000 0.467 293 P HA -0.109 nan 4.420 nan 0.000 0.265 293 P C 0.583 177.835 177.300 -0.080 0.000 1.187 293 P CA -0.077 62.986 63.100 -0.061 0.000 0.766 293 P CB 0.704 32.382 31.700 -0.036 0.000 0.820 294 L N 2.608 123.797 121.223 -0.057 0.000 2.079 294 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 294 L C 1.804 178.655 176.870 -0.031 0.000 1.081 294 L CA 2.031 56.843 54.840 -0.048 0.000 0.752 294 L CB -0.816 41.231 42.059 -0.021 0.000 0.896 294 L HN 0.261 nan 8.230 nan 0.000 0.433 295 D N -0.501 119.888 120.400 -0.018 0.000 2.144 295 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 295 D C 1.678 177.981 176.300 0.005 0.000 0.978 295 D CA 1.284 55.284 54.000 0.001 0.000 0.833 295 D CB -0.029 40.775 40.800 0.005 0.000 0.961 295 D HN 0.433 nan 8.370 nan 0.000 0.470 296 D N 0.420 120.810 120.400 -0.017 0.000 2.183 296 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 296 D C 2.106 178.395 176.300 -0.018 0.000 0.969 296 D CA 0.566 54.562 54.000 -0.006 0.000 0.842 296 D CB -0.158 40.631 40.800 -0.017 0.000 0.957 296 D HN 0.327 nan 8.370 nan 0.000 0.484 297 Q N 0.105 119.834 119.800 -0.118 0.000 2.124 297 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 297 Q C 2.263 178.342 176.000 0.132 0.000 0.977 297 Q CA 0.772 56.478 55.803 -0.163 0.000 0.850 297 Q CB 0.091 28.631 28.738 -0.330 0.000 0.901 297 Q HN 0.170 nan 8.270 nan 0.000 0.429 298 V N 1.133 121.099 119.914 0.086 0.000 2.261 298 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 298 V C 2.160 178.330 176.094 0.127 0.000 1.047 298 V CA 1.705 64.072 62.300 0.111 0.000 1.015 298 V CB -0.482 31.383 31.823 0.070 0.000 0.642 298 V HN 0.340 nan 8.190 nan 0.000 0.446 299 I N -0.420 120.212 120.570 0.104 0.000 2.194 299 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 299 I C 2.355 178.560 176.117 0.148 0.000 1.093 299 I CA 1.618 62.985 61.300 0.112 0.000 1.355 299 I CB -0.375 37.678 38.000 0.088 0.000 1.046 299 I HN 0.265 nan 8.210 nan 0.000 0.413 300 L N -0.085 121.246 121.223 0.181 0.000 2.027 300 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 300 L C 2.518 179.523 176.870 0.226 0.000 1.074 300 L CA 1.422 56.397 54.840 0.225 0.000 0.745 300 L CB -0.431 41.827 42.059 0.332 0.000 0.898 300 L HN 0.271 nan 8.230 nan 0.000 0.433 301 L N -0.874 120.505 121.223 0.259 0.000 2.156 301 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 301 L C 2.761 179.774 176.870 0.238 0.000 1.095 301 L CA 0.930 55.905 54.840 0.226 0.000 0.770 301 L CB -0.330 41.867 42.059 0.230 0.000 0.914 301 L HN 0.171 nan 8.230 nan 0.000 0.439 302 R N -0.378 120.248 120.500 0.209 0.000 2.115 302 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 302 R C 2.278 178.797 176.300 0.366 0.000 1.111 302 R CA 1.154 57.397 56.100 0.237 0.000 0.976 302 R CB -0.233 30.154 30.300 0.144 0.000 0.870 302 R HN 0.320 nan 8.270 nan 0.000 0.445 303 A N -0.217 122.749 122.820 0.242 0.000 2.021 303 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 303 A C 1.851 179.501 177.584 0.110 0.000 1.163 303 A CA 1.370 53.511 52.037 0.173 0.000 0.676 303 A CB 0.026 19.102 19.000 0.128 0.000 0.818 303 A HN 0.418 nan 8.150 nan 0.000 0.453 304 G N -1.462 107.412 108.800 0.123 0.000 3.228 304 G HA2 0.132 4.092 3.960 -0.000 0.000 0.245 304 G HA3 0.132 4.092 3.960 -0.000 0.000 0.245 304 G C 1.147 176.025 174.900 -0.037 0.000 1.051 304 G CA 0.466 45.573 45.100 0.011 0.000 0.809 304 G HN 0.674 nan 8.290 nan 0.000 0.531 305 W N 1.395 122.653 121.300 -0.070 0.000 2.321 305 W HA -0.164 4.496 4.660 0.000 0.000 0.306 305 W C 1.282 177.724 176.519 -0.130 0.000 1.217 305 W CA 0.865 58.138 57.345 -0.119 0.000 1.257 305 W CB -0.925 28.449 29.460 -0.143 0.000 1.145 305 W HN 0.079 nan 8.180 nan 0.000 0.509 306 N N 1.423 119.545 118.700 -0.963 0.000 2.025 306 N HA -0.205 4.535 4.740 -0.000 0.000 0.194 306 N C 1.677 176.942 175.510 -0.408 0.000 1.044 306 N CA 2.417 54.974 53.050 -0.822 0.000 0.851 306 N CB -0.723 37.218 38.487 -0.910 0.000 1.036 306 N HN 0.379 nan 8.380 nan 0.000 0.422 307 E N 0.827 120.825 120.200 -0.336 0.000 2.118 307 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 307 E C 2.218 178.663 176.600 -0.258 0.000 0.992 307 E CA 0.658 56.906 56.400 -0.254 0.000 0.804 307 E CB -0.131 29.455 29.700 -0.189 0.000 0.741 307 E HN 0.302 nan 8.360 nan 0.000 0.458 308 L N 0.491 121.567 121.223 -0.245 0.000 2.046 308 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 308 L C 2.412 179.080 176.870 -0.336 0.000 1.077 308 L CA 0.941 55.593 54.840 -0.313 0.000 0.747 308 L CB -0.266 41.614 42.059 -0.298 0.000 0.896 308 L HN 0.182 nan 8.230 nan 0.000 0.432 309 L N -0.777 120.308 121.223 -0.229 0.000 2.072 309 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 309 L C 2.466 179.216 176.870 -0.200 0.000 1.079 309 L CA 1.106 55.864 54.840 -0.137 0.000 0.752 309 L CB -0.323 41.745 42.059 0.015 0.000 0.906 309 L HN 0.219 nan 8.230 nan 0.000 0.436 310 I N 0.228 120.600 120.570 -0.329 0.000 2.179 310 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 310 I C 2.840 178.439 176.117 -0.864 0.000 1.088 310 I CA 1.230 62.076 61.300 -0.757 0.000 1.357 310 I CB -0.441 37.289 38.000 -0.449 0.000 1.051 310 I HN 0.188 nan 8.210 nan 0.000 0.409 311 A N -0.089 122.434 122.820 -0.495 0.000 1.940 311 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 311 A C 2.483 179.860 177.584 -0.345 0.000 1.176 311 A CA 2.378 54.189 52.037 -0.377 0.000 0.631 311 A CB -0.755 18.073 19.000 -0.286 0.000 0.814 311 A HN 0.395 nan 8.150 nan 0.000 0.446 312 S N -0.606 114.887 115.700 -0.346 0.000 2.355 312 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 312 S C 1.601 176.141 174.600 -0.098 0.000 1.031 312 S CA 1.630 59.697 58.200 -0.220 0.000 0.993 312 S CB -0.518 62.554 63.200 -0.214 0.000 0.859 312 S HN 0.870 nan 8.310 nan 0.000 0.453 313 F N 1.332 121.232 119.950 -0.083 0.000 2.558 313 F HA 0.306 4.833 4.527 -0.000 0.000 0.298 313 F C 1.958 177.724 175.800 -0.056 0.000 1.119 313 F CA 0.245 58.209 58.000 -0.060 0.000 1.451 313 F CB -0.872 38.089 39.000 -0.065 0.000 1.091 313 F HN -0.021 nan 8.300 nan 0.000 0.563 314 S N -0.151 115.320 115.700 -0.381 0.000 2.357 314 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 314 S C 2.011 176.569 174.600 -0.069 0.000 1.031 314 S CA 1.118 59.181 58.200 -0.228 0.000 0.982 314 S CB -0.794 62.183 63.200 -0.372 0.000 0.853 314 S HN 0.613 nan 8.310 nan 0.000 0.458 315 H N 1.497 120.484 119.070 -0.138 0.000 2.457 315 H HA 0.115 4.671 4.556 -0.000 0.000 0.294 315 H C 2.294 177.607 175.328 -0.025 0.000 1.064 315 H CA 1.066 57.069 56.048 -0.075 0.000 1.330 315 H CB -0.053 29.660 29.762 -0.082 0.000 1.395 315 H HN 0.222 nan 8.280 nan 0.000 0.541 316 R N 0.096 120.663 120.500 0.112 0.000 2.148 316 R HA -0.026 4.314 4.340 -0.000 0.000 0.227 316 R C 1.290 177.623 176.300 0.055 0.000 1.103 316 R CA 1.103 57.261 56.100 0.098 0.000 0.983 316 R CB 0.217 30.583 30.300 0.110 0.000 0.874 316 R HN 0.107 nan 8.270 nan 0.000 0.451 317 S N 0.349 116.076 115.700 0.045 0.000 2.597 317 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 317 S C 1.397 176.000 174.600 0.004 0.000 0.955 317 S CA -0.284 57.950 58.200 0.058 0.000 0.933 317 S CB 0.103 63.358 63.200 0.093 0.000 0.788 317 S HN 0.245 nan 8.310 nan 0.000 0.488 318 I N 1.929 122.461 120.570 -0.064 0.000 2.087 318 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 318 I C 2.349 178.442 176.117 -0.039 0.000 1.054 318 I CA 1.547 62.791 61.300 -0.095 0.000 1.311 318 I CB -0.283 37.603 38.000 -0.190 0.000 1.024 318 I HN 0.354 nan 8.210 nan 0.000 0.402 319 A N 0.360 123.172 122.820 -0.015 0.000 2.291 319 A HA 0.257 4.577 4.320 -0.000 0.000 0.220 319 A C 0.465 178.061 177.584 0.020 0.000 1.262 319 A CA 0.081 52.120 52.037 0.004 0.000 0.867 319 A CB -0.622 18.385 19.000 0.012 0.000 0.888 319 A HN 0.154 nan 8.150 nan 0.000 0.487 320 V N 0.443 120.378 119.914 0.035 0.000 2.427 320 V HA 0.206 4.326 4.120 -0.000 0.000 0.286 320 V C 0.313 176.436 176.094 0.048 0.000 1.034 320 V CA -0.814 61.518 62.300 0.053 0.000 0.893 320 V CB 1.477 33.372 31.823 0.120 0.000 0.982 320 V HN 0.445 nan 8.190 nan 0.000 0.452 321 K N 3.878 124.309 120.400 0.051 0.000 2.310 321 K HA 0.148 4.468 4.320 -0.000 0.000 0.290 321 K C -0.179 176.500 176.600 0.133 0.000 1.077 321 K CA -0.101 56.229 56.287 0.071 0.000 0.922 321 K CB -0.049 32.486 32.500 0.058 0.000 1.057 321 K HN 0.772 nan 8.250 nan 0.000 0.479 322 D N 2.288 122.737 120.400 0.081 0.000 2.689 322 D HA -0.193 4.447 4.640 -0.000 0.000 0.237 322 D C -0.089 176.218 176.300 0.011 0.000 1.148 322 D CA 1.572 55.589 54.000 0.027 0.000 0.656 322 D CB -1.045 39.760 40.800 0.009 0.000 1.050 322 D HN 0.813 nan 8.370 nan 0.000 0.426 323 G N -0.973 107.900 108.800 0.122 0.000 2.495 323 G HA2 0.612 4.572 3.960 -0.000 0.000 0.294 323 G HA3 0.612 4.572 3.960 -0.000 0.000 0.294 323 G C -0.944 174.068 174.900 0.187 0.000 1.397 323 G CA -0.530 44.718 45.100 0.248 0.000 0.790 323 G HN 0.335 nan 8.290 nan 0.000 0.486 324 I N -1.805 118.915 120.570 0.249 0.000 2.569 324 I HA 0.815 4.985 4.170 -0.000 0.000 0.296 324 I C -0.953 175.263 176.117 0.165 0.000 1.028 324 I CA -1.327 60.066 61.300 0.154 0.000 1.082 324 I CB 2.227 40.253 38.000 0.045 0.000 1.264 324 I HN 0.462 nan 8.210 nan 0.000 0.429 325 L N 6.500 127.801 121.223 0.130 0.000 2.260 325 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 325 L C -0.653 176.192 176.870 -0.041 0.000 1.057 325 L CA -0.049 54.794 54.840 0.004 0.000 0.811 325 L CB 0.616 42.676 42.059 0.002 0.000 1.184 325 L HN 0.608 nan 8.230 nan 0.000 0.429 326 L N 4.979 126.141 121.223 -0.102 0.000 2.436 326 L HA 0.325 4.665 4.340 -0.000 0.000 0.265 326 L C 1.667 178.494 176.870 -0.072 0.000 1.168 326 L CA 0.007 54.787 54.840 -0.101 0.000 0.815 326 L CB 0.976 42.971 42.059 -0.106 0.000 1.109 326 L HN 0.860 nan 8.230 nan 0.000 0.462 327 A N 0.865 123.664 122.820 -0.036 0.000 2.019 327 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 327 A C 2.089 179.662 177.584 -0.019 0.000 1.164 327 A CA 1.887 53.918 52.037 -0.010 0.000 0.644 327 A CB -0.875 18.136 19.000 0.018 0.000 0.805 327 A HN 0.924 nan 8.150 nan 0.000 0.449 328 T N -4.004 110.533 114.554 -0.029 0.000 3.025 328 T HA 0.274 4.624 4.350 -0.000 0.000 0.270 328 T C 1.566 176.241 174.700 -0.042 0.000 1.126 328 T CA 1.414 63.498 62.100 -0.026 0.000 1.105 328 T CB -0.223 68.629 68.868 -0.025 0.000 0.884 328 T HN 1.653 nan 8.240 nan 0.000 0.522 329 G N 0.451 109.207 108.800 -0.075 0.000 2.238 329 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 329 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 329 G C -0.143 174.649 174.900 -0.180 0.000 0.996 329 G CA -0.143 44.892 45.100 -0.108 0.000 0.632 329 G HN 0.740 nan 8.290 nan 0.000 0.503 330 L N 2.393 123.538 121.223 -0.131 0.000 2.416 330 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 330 L C 0.451 177.223 176.870 -0.164 0.000 1.161 330 L CA -0.589 54.189 54.840 -0.103 0.000 0.845 330 L CB 0.287 42.322 42.059 -0.040 0.000 1.119 330 L HN 0.316 nan 8.230 nan 0.000 0.464 331 H N 2.840 121.926 119.070 0.027 0.000 2.487 331 H HA 0.561 5.117 4.556 0.000 0.000 0.333 331 H C -0.748 174.615 175.328 0.058 0.000 1.114 331 H CA -0.434 55.644 56.048 0.050 0.000 1.310 331 H CB 1.372 31.169 29.762 0.058 0.000 1.462 331 H HN 0.404 nan 8.280 nan 0.000 0.516 332 V N 3.687 123.731 119.914 0.216 0.000 2.443 332 V HA 0.078 4.198 4.120 -0.000 0.000 0.293 332 V C -0.131 176.105 176.094 0.236 0.000 1.021 332 V CA -0.740 61.658 62.300 0.164 0.000 0.848 332 V CB 1.030 32.919 31.823 0.112 0.000 0.998 332 V HN 0.801 nan 8.190 nan 0.000 0.424 333 H N 4.530 123.619 119.070 0.032 0.000 2.505 333 H HA 0.314 4.870 4.556 -0.000 0.000 0.351 333 H C 1.305 176.534 175.328 -0.165 0.000 1.151 333 H CA -0.271 55.792 56.048 0.025 0.000 1.339 333 H CB 1.373 31.134 29.762 -0.001 0.000 1.483 333 H HN 0.662 nan 8.280 nan 0.000 0.558 334 R N 2.260 122.320 120.500 -0.732 0.000 2.134 334 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 334 R C 1.341 177.427 176.300 -0.357 0.000 1.143 334 R CA 2.201 57.996 56.100 -0.508 0.000 0.957 334 R CB -0.052 29.990 30.300 -0.429 0.000 0.867 334 R HN 0.668 nan 8.270 nan 0.000 0.441 335 N N -0.149 118.492 118.700 -0.098 0.000 2.244 335 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 335 N C 1.729 177.246 175.510 0.012 0.000 1.016 335 N CA 1.306 54.398 53.050 0.071 0.000 0.866 335 N CB -0.317 38.294 38.487 0.206 0.000 0.980 335 N HN 0.189 nan 8.380 nan 0.000 0.430 336 S N 0.580 116.257 115.700 -0.039 0.000 2.368 336 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 336 S C 1.959 176.440 174.600 -0.198 0.000 1.030 336 S CA 1.235 59.378 58.200 -0.095 0.000 0.999 336 S CB -0.101 63.053 63.200 -0.076 0.000 0.844 336 S HN 0.400 nan 8.310 nan 0.000 0.459 337 A N 0.189 122.758 122.820 -0.418 0.000 1.897 337 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 337 A C 1.907 179.362 177.584 -0.214 0.000 1.181 337 A CA 1.903 53.662 52.037 -0.464 0.000 0.620 337 A CB -1.259 17.073 19.000 -1.112 0.000 0.821 337 A HN 0.778 nan 8.150 nan 0.000 0.443 338 H N 1.225 120.152 119.070 -0.238 0.000 2.352 338 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 338 H C 2.331 177.619 175.328 -0.066 0.000 1.097 338 H CA 2.398 58.382 56.048 -0.106 0.000 1.311 338 H CB -0.094 29.622 29.762 -0.077 0.000 1.377 338 H HN 0.526 nan 8.280 nan 0.000 0.504 339 S N -0.615 115.043 115.700 -0.070 0.000 2.447 339 S HA -0.004 4.466 4.470 -0.000 0.000 0.233 339 S C 2.165 176.702 174.600 -0.106 0.000 1.006 339 S CA 0.537 58.684 58.200 -0.089 0.000 0.957 339 S CB -0.280 62.908 63.200 -0.020 0.000 0.773 339 S HN 0.535 nan 8.310 nan 0.000 0.507 340 A N 0.880 123.634 122.820 -0.110 0.000 2.238 340 A HA 0.564 4.884 4.320 -0.000 0.000 0.208 340 A C 1.676 179.223 177.584 -0.062 0.000 1.177 340 A CA 0.448 52.431 52.037 -0.090 0.000 0.804 340 A CB -1.027 17.909 19.000 -0.107 0.000 0.823 340 A HN 1.511 nan 8.150 nan 0.000 0.482 341 G N -1.339 107.402 108.800 -0.098 0.000 2.142 341 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.225 341 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.225 341 G C 0.485 175.403 174.900 0.030 0.000 1.015 341 G CA 0.621 45.688 45.100 -0.055 0.000 0.716 341 G HN 1.680 nan 8.290 nan 0.000 0.508 342 V N -3.230 116.685 119.914 0.002 0.000 3.070 342 V HA 0.698 4.818 4.120 -0.000 0.000 0.355 342 V C 1.703 177.831 176.094 0.057 0.000 1.400 342 V CA 0.978 63.297 62.300 0.031 0.000 1.170 342 V CB 0.057 31.876 31.823 -0.007 0.000 1.169 342 V HN 0.845 nan 8.190 nan 0.000 0.554 343 G N 1.077 109.924 108.800 0.077 0.000 2.422 343 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 343 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 343 G C 1.528 176.553 174.900 0.207 0.000 1.140 343 G CA 1.277 46.488 45.100 0.185 0.000 0.775 343 G HN 0.874 nan 8.290 nan 0.000 0.545 344 A N 0.783 123.704 122.820 0.168 0.000 1.883 344 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 344 A C 2.338 179.996 177.584 0.124 0.000 1.186 344 A CA 1.721 53.840 52.037 0.137 0.000 0.624 344 A CB -0.394 18.678 19.000 0.120 0.000 0.822 344 A HN 0.405 nan 8.150 nan 0.000 0.444 345 I N -2.020 118.626 120.570 0.128 0.000 2.353 345 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 345 I C 2.035 178.209 176.117 0.095 0.000 1.119 345 I CA 0.775 62.131 61.300 0.093 0.000 1.417 345 I CB -0.501 37.530 38.000 0.053 0.000 1.078 345 I HN 0.362 nan 8.210 nan 0.000 0.421 346 F N 1.388 121.332 119.950 -0.010 0.000 2.126 346 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 346 F C 2.124 177.926 175.800 0.002 0.000 1.096 346 F CA 2.071 60.069 58.000 -0.002 0.000 1.255 346 F CB -0.305 38.686 39.000 -0.015 0.000 0.997 346 F HN 0.123 nan 8.300 nan 0.000 0.479 347 D N -0.348 120.177 120.400 0.208 0.000 2.178 347 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 347 D C 2.373 178.677 176.300 0.007 0.000 0.974 347 D CA 0.883 54.941 54.000 0.097 0.000 0.841 347 D CB -0.252 40.604 40.800 0.093 0.000 0.953 347 D HN 0.298 nan 8.370 nan 0.000 0.478 348 R N 0.167 120.672 120.500 0.007 0.000 2.075 348 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 348 R C 2.292 178.552 176.300 -0.067 0.000 1.126 348 R CA 0.599 56.686 56.100 -0.022 0.000 0.963 348 R CB -0.410 29.887 30.300 -0.005 0.000 0.858 348 R HN 0.105 nan 8.270 nan 0.000 0.435 349 V N 1.796 121.649 119.914 -0.102 0.000 2.287 349 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 349 V C 2.409 178.405 176.094 -0.164 0.000 1.053 349 V CA 1.738 63.948 62.300 -0.151 0.000 1.027 349 V CB -0.447 31.269 31.823 -0.179 0.000 0.646 349 V HN 0.275 nan 8.190 nan 0.000 0.447 350 L N -0.546 120.565 121.223 -0.187 0.000 1.989 350 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 350 L C 2.641 179.461 176.870 -0.084 0.000 1.071 350 L CA 2.245 57.002 54.840 -0.137 0.000 0.749 350 L CB -1.020 40.978 42.059 -0.101 0.000 0.890 350 L HN 0.343 nan 8.230 nan 0.000 0.431 351 T N -0.966 113.551 114.554 -0.063 0.000 2.770 351 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 351 T C 1.728 176.395 174.700 -0.056 0.000 1.039 351 T CA 1.333 63.404 62.100 -0.048 0.000 1.142 351 T CB -0.100 68.749 68.868 -0.032 0.000 0.868 351 T HN 0.364 nan 8.240 nan 0.000 0.435 352 E N -0.056 120.105 120.200 -0.065 0.000 2.318 352 E HA 0.172 4.522 4.350 -0.000 0.000 0.193 352 E C 1.611 178.161 176.600 -0.084 0.000 0.998 352 E CA 0.431 56.790 56.400 -0.068 0.000 0.859 352 E CB 0.203 29.863 29.700 -0.067 0.000 0.812 352 E HN 0.387 nan 8.360 nan 0.000 0.492 353 L N -1.021 120.141 121.223 -0.101 0.000 3.087 353 L HA 0.059 4.399 4.340 -0.000 0.000 0.169 353 L C 2.121 178.928 176.870 -0.105 0.000 1.276 353 L CA 0.009 54.779 54.840 -0.117 0.000 0.865 353 L CB -0.557 41.402 42.059 -0.166 0.000 1.368 353 L HN -0.106 nan 8.230 nan 0.000 0.548 354 V N -0.116 119.729 119.914 -0.115 0.000 2.233 354 V HA -0.378 3.742 4.120 -0.000 0.000 0.252 354 V C 2.673 178.720 176.094 -0.080 0.000 1.063 354 V CA 2.491 64.733 62.300 -0.097 0.000 1.032 354 V CB -0.866 30.906 31.823 -0.085 0.000 0.645 354 V HN 0.492 nan 8.190 nan 0.000 0.446 355 S N -1.070 114.589 115.700 -0.069 0.000 2.359 355 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 355 S C 2.083 176.650 174.600 -0.055 0.000 1.035 355 S CA 1.500 59.667 58.200 -0.054 0.000 1.018 355 S CB -0.241 62.931 63.200 -0.046 0.000 0.876 355 S HN 0.496 nan 8.310 nan 0.000 0.448 356 K N 0.742 121.107 120.400 -0.059 0.000 2.148 356 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 356 K C 2.078 178.644 176.600 -0.056 0.000 1.050 356 K CA 1.015 57.268 56.287 -0.056 0.000 0.942 356 K CB -0.512 31.953 32.500 -0.058 0.000 0.724 356 K HN 0.486 nan 8.250 nan 0.000 0.446 357 M N -0.056 119.508 119.600 -0.061 0.000 2.086 357 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 357 M C 2.432 178.689 176.300 -0.070 0.000 1.067 357 M CA 1.523 56.790 55.300 -0.055 0.000 1.116 357 M CB -0.293 32.270 32.600 -0.061 0.000 1.348 357 M HN 0.056 nan 8.290 nan 0.000 0.407 358 R N 0.653 121.104 120.500 -0.081 0.000 2.073 358 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 358 R C 1.552 177.821 176.300 -0.053 0.000 1.134 358 R CA 2.027 58.082 56.100 -0.075 0.000 0.952 358 R CB -0.231 30.031 30.300 -0.064 0.000 0.850 358 R HN 0.307 nan 8.270 nan 0.000 0.433 359 D N 0.624 120.996 120.400 -0.047 0.000 2.182 359 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 359 D C 1.778 178.052 176.300 -0.044 0.000 0.986 359 D CA 1.806 55.783 54.000 -0.039 0.000 0.847 359 D CB -0.105 40.673 40.800 -0.036 0.000 0.942 359 D HN 0.539 nan 8.370 nan 0.000 0.467 360 M N -1.298 118.270 119.600 -0.054 0.000 2.428 360 M HA 0.204 4.684 4.480 -0.000 0.000 0.239 360 M C -0.281 175.968 176.300 -0.086 0.000 1.121 360 M CA 0.142 55.397 55.300 -0.076 0.000 1.019 360 M CB 0.217 32.767 32.600 -0.084 0.000 1.485 360 M HN -0.297 nan 8.290 nan 0.000 0.484 361 Q N 2.064 121.833 119.800 -0.052 0.000 2.453 361 Q HA -0.127 4.213 4.340 -0.000 0.000 0.330 361 Q C -0.291 175.715 176.000 0.010 0.000 1.417 361 Q CA 0.529 56.318 55.803 -0.023 0.000 0.902 361 Q CB -1.490 27.250 28.738 0.005 0.000 1.154 361 Q HN 0.758 nan 8.270 nan 0.000 0.395 362 M N 2.129 121.745 119.600 0.028 0.000 2.284 362 M HA -0.025 4.455 4.480 -0.000 0.000 0.351 362 M C 0.530 177.011 176.300 0.301 0.000 1.443 362 M CA 0.577 55.952 55.300 0.125 0.000 1.031 362 M CB 0.329 33.023 32.600 0.157 0.000 1.893 362 M HN 0.296 nan 8.290 nan 0.000 0.456 363 D N 4.257 124.824 120.400 0.277 0.000 2.423 363 D HA 0.182 4.822 4.640 -0.000 0.000 0.255 363 D C 0.234 176.614 176.300 0.134 0.000 1.174 363 D CA -0.392 53.785 54.000 0.294 0.000 1.008 363 D CB 0.639 41.644 40.800 0.341 0.000 1.101 363 D HN 0.561 nan 8.370 nan 0.000 0.516 364 K N -1.100 119.333 120.400 0.055 0.000 2.283 364 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 364 K C 1.711 178.249 176.600 -0.102 0.000 1.048 364 K CA 1.204 57.418 56.287 -0.121 0.000 0.948 364 K CB -0.140 32.342 32.500 -0.030 0.000 0.742 364 K HN 0.482 nan 8.250 nan 0.000 0.458 365 T N 0.820 115.329 114.554 -0.075 0.000 2.857 365 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 365 T C 1.510 176.104 174.700 -0.176 0.000 1.048 365 T CA 1.078 63.057 62.100 -0.201 0.000 1.139 365 T CB -0.061 68.506 68.868 -0.502 0.000 0.874 365 T HN 0.291 nan 8.240 nan 0.000 0.455 366 E N 0.756 120.915 120.200 -0.067 0.000 2.072 366 E HA -0.014 4.335 4.350 -0.000 0.000 0.190 366 E C 2.112 178.708 176.600 -0.008 0.000 0.982 366 E CA 0.566 56.984 56.400 0.029 0.000 0.803 366 E CB -0.244 29.540 29.700 0.141 0.000 0.755 366 E HN 0.236 nan 8.360 nan 0.000 0.453 367 L N 0.764 121.934 121.223 -0.087 0.000 2.012 367 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 367 L C 2.171 178.983 176.870 -0.096 0.000 1.073 367 L CA 2.362 57.104 54.840 -0.163 0.000 0.748 367 L CB -0.907 40.878 42.059 -0.456 0.000 0.891 367 L HN 0.110 nan 8.230 nan 0.000 0.431 368 G N -1.177 107.589 108.800 -0.056 0.000 2.440 368 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 368 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 368 G C 1.563 176.539 174.900 0.126 0.000 1.154 368 G CA 1.054 46.201 45.100 0.079 0.000 0.767 368 G HN 0.558 nan 8.290 nan 0.000 0.552 369 C N 0.063 119.403 119.300 0.067 0.000 2.446 369 C HA 0.124 4.584 4.460 -0.000 0.000 0.277 369 C C 2.925 177.994 174.990 0.131 0.000 1.275 369 C CA 0.431 59.515 59.018 0.110 0.000 1.727 369 C CB -1.036 26.765 27.740 0.102 0.000 2.010 369 C HN 0.436 nan 8.230 nan 0.000 0.486 370 L N 0.233 121.503 121.223 0.079 0.000 2.046 370 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 370 L C 2.895 179.789 176.870 0.039 0.000 1.077 370 L CA 1.536 56.404 54.840 0.047 0.000 0.747 370 L CB -0.591 41.463 42.059 -0.009 0.000 0.896 370 L HN 0.359 nan 8.230 nan 0.000 0.432 371 R N -0.290 120.228 120.500 0.029 0.000 2.081 371 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 371 R C 2.411 178.836 176.300 0.209 0.000 1.131 371 R CA 1.332 57.440 56.100 0.014 0.000 0.960 371 R CB -0.487 29.731 30.300 -0.136 0.000 0.856 371 R HN 0.351 nan 8.270 nan 0.000 0.436 372 A N 1.194 124.184 122.820 0.284 0.000 1.933 372 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 372 A C 2.136 179.839 177.584 0.198 0.000 1.175 372 A CA 1.160 53.317 52.037 0.200 0.000 0.628 372 A CB -0.441 18.681 19.000 0.204 0.000 0.814 372 A HN 0.177 nan 8.150 nan 0.000 0.444 373 I N -0.542 120.162 120.570 0.223 0.000 2.179 373 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 373 I C 2.336 178.557 176.117 0.173 0.000 1.088 373 I CA 1.143 62.591 61.300 0.246 0.000 1.357 373 I CB -0.313 37.816 38.000 0.214 0.000 1.051 373 I HN 0.152 nan 8.210 nan 0.000 0.409 374 V N 0.630 120.601 119.914 0.094 0.000 2.343 374 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 374 V C 2.402 178.523 176.094 0.046 0.000 1.051 374 V CA 1.682 64.009 62.300 0.045 0.000 1.036 374 V CB -0.552 31.260 31.823 -0.019 0.000 0.654 374 V HN 0.354 nan 8.190 nan 0.000 0.451 375 L N -0.220 121.010 121.223 0.012 0.000 1.989 375 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 375 L C 1.262 178.075 176.870 -0.096 0.000 1.071 375 L CA 1.887 56.669 54.840 -0.098 0.000 0.749 375 L CB -0.506 41.379 42.059 -0.290 0.000 0.890 375 L HN 0.301 nan 8.230 nan 0.000 0.431 376 F N 0.607 120.663 119.950 0.177 0.000 2.640 376 F HA 0.184 4.711 4.527 -0.000 0.000 0.354 376 F C 0.531 176.409 175.800 0.129 0.000 1.213 376 F CA -0.631 57.465 58.000 0.160 0.000 1.314 376 F CB -0.735 38.349 39.000 0.140 0.000 1.679 376 F HN 0.095 nan 8.300 nan 0.000 0.622 377 N N 3.597 122.443 118.700 0.243 0.000 2.437 377 N HA 0.164 4.904 4.740 -0.000 0.000 0.243 377 N C -1.610 173.994 175.510 0.158 0.000 1.041 377 N CA -2.518 50.634 53.050 0.171 0.000 0.940 377 N CB 1.140 39.698 38.487 0.118 0.000 1.133 377 N HN 0.031 nan 8.380 nan 0.000 0.506 378 P HA 0.025 nan 4.420 nan 0.000 0.233 378 P C -0.071 177.279 177.300 0.084 0.000 1.167 378 P CA 0.654 63.820 63.100 0.110 0.000 0.770 378 P CB 0.570 32.328 31.700 0.096 0.000 0.837 379 D N -0.306 120.141 120.400 0.080 0.000 2.363 379 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 379 D C 0.397 176.735 176.300 0.063 0.000 0.994 379 D CA 0.516 54.553 54.000 0.062 0.000 0.890 379 D CB -0.307 40.523 40.800 0.051 0.000 0.906 379 D HN 0.091 nan 8.370 nan 0.000 0.530 380 S N 2.063 117.810 115.700 0.078 0.000 2.546 380 S HA -0.001 4.469 4.470 -0.000 0.000 0.290 380 S C 0.659 175.301 174.600 0.070 0.000 1.262 380 S CA -0.065 58.184 58.200 0.081 0.000 1.083 380 S CB 0.821 64.082 63.200 0.102 0.000 0.859 380 S HN 0.010 nan 8.310 nan 0.000 0.495 381 K N 1.866 122.304 120.400 0.063 0.000 2.326 381 K HA 0.300 4.620 4.320 -0.000 0.000 0.275 381 K C 1.436 178.069 176.600 0.054 0.000 1.018 381 K CA 0.656 56.975 56.287 0.053 0.000 0.962 381 K CB 0.663 33.192 32.500 0.048 0.000 0.953 381 K HN 0.941 nan 8.250 nan 0.000 0.475 382 G N 0.748 109.575 108.800 0.045 0.000 2.258 382 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.233 382 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.233 382 G C -0.036 174.887 174.900 0.039 0.000 1.006 382 G CA -0.397 44.727 45.100 0.041 0.000 0.620 382 G HN 0.421 nan 8.290 nan 0.000 0.511 383 L N 2.473 123.724 121.223 0.046 0.000 2.678 383 L HA 0.247 4.587 4.340 -0.000 0.000 0.285 383 L C 2.204 179.092 176.870 0.031 0.000 1.233 383 L CA 1.328 56.195 54.840 0.045 0.000 0.920 383 L CB 0.849 42.942 42.059 0.057 0.000 1.176 383 L HN 0.675 nan 8.230 nan 0.000 0.495 384 S N 3.301 119.015 115.700 0.023 0.000 2.345 384 S HA -0.099 4.371 4.470 -0.000 0.000 0.220 384 S C 0.967 175.575 174.600 0.012 0.000 1.031 384 S CA 0.976 59.185 58.200 0.014 0.000 0.996 384 S CB -0.131 63.073 63.200 0.007 0.000 0.882 384 S HN 0.693 nan 8.310 nan 0.000 0.445 385 N N 2.039 120.746 118.700 0.011 0.000 2.776 385 N HA 0.416 5.156 4.740 -0.000 0.000 0.245 385 N C -2.230 173.289 175.510 0.015 0.000 1.121 385 N CA -2.403 50.651 53.050 0.007 0.000 0.852 385 N CB 1.691 40.176 38.487 -0.004 0.000 1.142 385 N HN 0.131 nan 8.380 nan 0.000 0.514 386 P HA -0.053 nan 4.420 nan 0.000 0.219 386 P C 0.952 178.270 177.300 0.029 0.000 1.150 386 P CA 0.674 63.796 63.100 0.037 0.000 0.814 386 P CB 0.323 32.047 31.700 0.039 0.000 0.787 387 A N 0.615 123.443 122.820 0.013 0.000 2.019 387 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 387 A C 2.364 179.935 177.584 -0.021 0.000 1.164 387 A CA 1.521 53.559 52.037 0.001 0.000 0.644 387 A CB -1.248 17.750 19.000 -0.004 0.000 0.805 387 A HN 0.244 nan 8.150 nan 0.000 0.449 388 E N -0.041 120.143 120.200 -0.027 0.000 2.106 388 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 388 E C 1.727 178.280 176.600 -0.078 0.000 0.984 388 E CA 1.420 57.784 56.400 -0.059 0.000 0.806 388 E CB -0.046 29.625 29.700 -0.048 0.000 0.750 388 E HN 0.366 nan 8.360 nan 0.000 0.458 389 V N 1.218 121.124 119.914 -0.014 0.000 2.453 389 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 389 V C 2.361 178.468 176.094 0.021 0.000 1.048 389 V CA 1.904 64.225 62.300 0.035 0.000 1.049 389 V CB -0.494 31.421 31.823 0.154 0.000 0.672 389 V HN 0.316 nan 8.190 nan 0.000 0.457 390 E N 0.640 120.855 120.200 0.026 0.000 2.077 390 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 390 E C 2.245 178.832 176.600 -0.022 0.000 0.989 390 E CA 1.344 57.767 56.400 0.038 0.000 0.800 390 E CB -0.170 29.555 29.700 0.043 0.000 0.746 390 E HN 0.568 nan 8.360 nan 0.000 0.452 391 A N 0.877 123.649 122.820 -0.080 0.000 1.930 391 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 391 A C 2.151 179.599 177.584 -0.228 0.000 1.175 391 A CA 0.871 52.826 52.037 -0.137 0.000 0.627 391 A CB -0.479 18.439 19.000 -0.137 0.000 0.815 391 A HN 0.286 nan 8.150 nan 0.000 0.443 392 L N -1.173 119.858 121.223 -0.320 0.000 2.156 392 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 392 L C 2.746 179.376 176.870 -0.399 0.000 1.095 392 L CA 1.436 55.948 54.840 -0.547 0.000 0.770 392 L CB -0.445 40.959 42.059 -1.091 0.000 0.914 392 L HN 0.494 nan 8.230 nan 0.000 0.439 393 R N 0.821 121.229 120.500 -0.154 0.000 2.073 393 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 393 R C 2.047 178.271 176.300 -0.126 0.000 1.134 393 R CA 1.621 57.775 56.100 0.090 0.000 0.952 393 R CB -0.113 30.333 30.300 0.243 0.000 0.850 393 R HN 0.351 nan 8.270 nan 0.000 0.433 394 E N 0.251 120.282 120.200 -0.282 0.000 2.130 394 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 394 E C 1.947 178.134 176.600 -0.687 0.000 0.998 394 E CA 1.575 57.542 56.400 -0.723 0.000 0.806 394 E CB 0.049 29.562 29.700 -0.312 0.000 0.738 394 E HN 0.351 nan 8.360 nan 0.000 0.459 395 K N 0.043 120.225 120.400 -0.363 0.000 2.228 395 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 395 K C 1.992 178.502 176.600 -0.149 0.000 1.051 395 K CA 0.454 56.599 56.287 -0.238 0.000 0.960 395 K CB 0.288 32.673 32.500 -0.192 0.000 0.743 395 K HN -0.047 nan 8.250 nan 0.000 0.458 396 V N 0.845 120.703 119.914 -0.094 0.000 2.323 396 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 396 V C 2.100 178.271 176.094 0.129 0.000 1.041 396 V CA 1.610 63.950 62.300 0.068 0.000 1.025 396 V CB -0.557 31.390 31.823 0.206 0.000 0.656 396 V HN 0.340 nan 8.190 nan 0.000 0.451 397 Y N 1.042 121.443 120.300 0.168 0.000 2.395 397 Y HA 0.272 4.822 4.550 0.000 0.000 0.293 397 Y C 2.302 178.295 175.900 0.155 0.000 1.123 397 Y CA 0.704 58.962 58.100 0.264 0.000 1.227 397 Y CB -1.244 37.425 38.460 0.348 0.000 1.012 397 Y HN 0.051 nan 8.280 nan 0.000 0.552 398 A N 0.614 123.425 122.820 -0.016 0.000 1.933 398 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 398 A C 2.341 179.906 177.584 -0.032 0.000 1.175 398 A CA 1.844 53.857 52.037 -0.040 0.000 0.628 398 A CB -1.085 17.841 19.000 -0.123 0.000 0.814 398 A HN 0.501 nan 8.150 nan 0.000 0.444 399 S N -0.572 115.129 115.700 0.001 0.000 2.387 399 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 399 S C 1.826 176.484 174.600 0.096 0.000 1.026 399 S CA 1.246 59.467 58.200 0.034 0.000 0.972 399 S CB -0.343 62.876 63.200 0.032 0.000 0.814 399 S HN 0.493 nan 8.310 nan 0.000 0.477 400 L N 2.089 123.400 121.223 0.147 0.000 2.056 400 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 400 L C 2.232 179.207 176.870 0.175 0.000 1.078 400 L CA 1.820 56.808 54.840 0.247 0.000 0.749 400 L CB -0.679 41.611 42.059 0.384 0.000 0.901 400 L HN 0.283 nan 8.230 nan 0.000 0.433 401 E N -0.456 119.611 120.200 -0.222 0.000 2.038 401 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 401 E C 2.097 178.586 176.600 -0.185 0.000 1.000 401 E CA 1.325 57.324 56.400 -0.669 0.000 0.803 401 E CB -0.245 28.755 29.700 -1.167 0.000 0.750 401 E HN 0.604 nan 8.360 nan 0.000 0.448 402 A N 0.156 122.922 122.820 -0.090 0.000 1.978 402 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 402 A C 2.024 179.650 177.584 0.071 0.000 1.170 402 A CA 1.549 53.580 52.037 -0.009 0.000 0.636 402 A CB -0.872 18.120 19.000 -0.012 0.000 0.810 402 A HN 0.619 nan 8.150 nan 0.000 0.448 403 Y N -0.274 120.034 120.300 0.013 0.000 2.200 403 Y HA -0.245 4.305 4.550 0.000 0.000 0.290 403 Y C 2.473 178.450 175.900 0.127 0.000 1.137 403 Y CA 1.639 59.777 58.100 0.063 0.000 1.163 403 Y CB -0.619 37.889 38.460 0.080 0.000 0.988 403 Y HN 0.358 nan 8.280 nan 0.000 0.518 404 C N 0.889 120.284 119.300 0.159 0.000 2.476 404 C HA -0.098 4.362 4.460 -0.000 0.000 0.278 404 C C 2.539 177.575 174.990 0.076 0.000 1.274 404 C CA 1.208 60.327 59.018 0.168 0.000 1.713 404 C CB -0.875 27.049 27.740 0.306 0.000 2.039 404 C HN 0.506 nan 8.230 nan 0.000 0.484 405 K N -0.364 120.063 120.400 0.046 0.000 2.281 405 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 405 K C 1.965 178.569 176.600 0.007 0.000 1.046 405 K CA 1.138 57.441 56.287 0.027 0.000 0.938 405 K CB -0.279 32.227 32.500 0.011 0.000 0.737 405 K HN 0.685 nan 8.250 nan 0.000 0.458 406 H N 0.414 119.409 119.070 -0.125 0.000 2.388 406 H HA 0.036 4.592 4.556 -0.000 0.000 0.304 406 H C 1.913 177.085 175.328 -0.259 0.000 1.049 406 H CA 1.209 57.161 56.048 -0.161 0.000 1.371 406 H CB 0.604 30.278 29.762 -0.146 0.000 1.436 406 H HN -0.067 nan 8.280 nan 0.000 0.544 407 K N 0.016 120.208 120.400 -0.347 0.000 2.186 407 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 407 K C -0.297 175.863 176.600 -0.733 0.000 1.052 407 K CA 0.887 56.789 56.287 -0.641 0.000 0.965 407 K CB 0.145 32.003 32.500 -1.071 0.000 0.746 407 K HN 0.192 nan 8.250 nan 0.000 0.457 408 Y N 0.311 120.522 120.300 -0.148 0.000 2.658 408 Y HA 0.312 4.862 4.550 -0.000 0.000 0.362 408 Y C -2.095 173.773 175.900 -0.055 0.000 1.017 408 Y CA -2.157 55.899 58.100 -0.073 0.000 1.134 408 Y CB 1.479 39.924 38.460 -0.025 0.000 1.144 408 Y HN 0.090 nan 8.280 nan 0.000 0.655 409 P HA -0.094 nan 4.420 nan 0.000 0.241 409 P C 0.977 178.291 177.300 0.024 0.000 1.191 409 P CA 0.927 64.029 63.100 0.002 0.000 0.771 409 P CB 0.506 32.169 31.700 -0.061 0.000 0.929 410 E N 0.449 120.675 120.200 0.043 0.000 2.385 410 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 410 E C 0.281 176.909 176.600 0.048 0.000 1.013 410 E CA 0.528 56.951 56.400 0.039 0.000 0.866 410 E CB -0.327 29.396 29.700 0.037 0.000 0.832 410 E HN 0.352 nan 8.360 nan 0.000 0.500 411 Q N 2.220 122.063 119.800 0.071 0.000 2.636 411 Q HA 0.224 4.564 4.340 -0.000 0.000 0.233 411 Q C -1.903 174.136 176.000 0.065 0.000 1.143 411 Q CA -1.807 54.030 55.803 0.056 0.000 0.969 411 Q CB 1.411 30.173 28.738 0.040 0.000 1.185 411 Q HN 0.105 nan 8.270 nan 0.000 0.546 412 P HA -0.100 nan 4.420 nan 0.000 0.223 412 P C 0.694 178.043 177.300 0.080 0.000 1.151 412 P CA 0.894 64.030 63.100 0.061 0.000 0.787 412 P CB 0.381 32.107 31.700 0.043 0.000 0.788 413 G N -0.288 108.552 108.800 0.066 0.000 3.690 413 G HA2 0.059 4.019 3.960 -0.000 0.000 0.283 413 G HA3 0.059 4.019 3.960 -0.000 0.000 0.283 413 G C 1.397 176.336 174.900 0.065 0.000 1.057 413 G CA -0.314 44.828 45.100 0.069 0.000 0.821 413 G HN 0.148 nan 8.290 nan 0.000 0.526 414 R N -0.508 120.044 120.500 0.085 0.000 2.148 414 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 414 R C 1.826 178.200 176.300 0.124 0.000 1.088 414 R CA 0.625 56.762 56.100 0.062 0.000 0.985 414 R CB -0.205 30.111 30.300 0.028 0.000 0.880 414 R HN 0.342 nan 8.270 nan 0.000 0.451 415 F N 0.963 120.937 119.950 0.039 0.000 2.113 415 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 415 F C 2.027 177.841 175.800 0.023 0.000 1.103 415 F CA 1.479 59.512 58.000 0.055 0.000 1.248 415 F CB -0.592 38.452 39.000 0.073 0.000 0.999 415 F HN 0.039 nan 8.300 nan 0.000 0.475 416 A N 0.231 122.974 122.820 -0.128 0.000 1.930 416 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 416 A C 2.339 179.817 177.584 -0.177 0.000 1.175 416 A CA 1.657 53.555 52.037 -0.232 0.000 0.627 416 A CB -0.869 18.081 19.000 -0.084 0.000 0.815 416 A HN 0.464 nan 8.150 nan 0.000 0.443 417 K N -0.260 120.084 120.400 -0.094 0.000 2.063 417 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 417 K C 1.842 178.385 176.600 -0.095 0.000 1.048 417 K CA 1.571 57.812 56.287 -0.077 0.000 0.928 417 K CB -0.322 32.150 32.500 -0.046 0.000 0.713 417 K HN 0.476 nan 8.250 nan 0.000 0.442 418 L N 0.829 121.991 121.223 -0.101 0.000 2.027 418 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 418 L C 2.334 179.118 176.870 -0.145 0.000 1.074 418 L CA 1.044 55.828 54.840 -0.092 0.000 0.745 418 L CB -0.315 41.722 42.059 -0.036 0.000 0.898 418 L HN 0.207 nan 8.230 nan 0.000 0.433 419 L N -0.664 120.407 121.223 -0.253 0.000 2.275 419 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 419 L C 2.095 178.857 176.870 -0.181 0.000 1.119 419 L CA 0.841 55.522 54.840 -0.264 0.000 0.790 419 L CB -0.326 41.470 42.059 -0.437 0.000 0.919 419 L HN 0.309 nan 8.230 nan 0.000 0.443 420 L N -0.665 120.464 121.223 -0.156 0.000 2.591 420 L HA 0.016 4.356 4.340 -0.000 0.000 0.228 420 L C 2.075 178.888 176.870 -0.095 0.000 1.133 420 L CA -0.118 54.653 54.840 -0.115 0.000 0.880 420 L CB -0.216 41.783 42.059 -0.100 0.000 1.033 420 L HN 0.154 nan 8.230 nan 0.000 0.450 421 R N -0.187 120.255 120.500 -0.096 0.000 2.276 421 R HA 0.117 4.457 4.340 -0.000 0.000 0.196 421 R C 1.947 178.192 176.300 -0.092 0.000 0.961 421 R CA 0.527 56.574 56.100 -0.088 0.000 1.024 421 R CB -0.464 29.786 30.300 -0.084 0.000 0.940 421 R HN 0.362 nan 8.270 nan 0.000 0.480 422 L N 0.853 122.020 121.223 -0.094 0.000 2.056 422 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 422 L C -0.621 176.201 176.870 -0.080 0.000 1.078 422 L CA 1.359 56.147 54.840 -0.087 0.000 0.749 422 L CB -1.453 40.557 42.059 -0.082 0.000 0.901 422 L HN 0.080 nan 8.230 nan 0.000 0.433 423 P HA -0.143 nan 4.420 nan 0.000 0.217 423 P C 1.511 178.771 177.300 -0.066 0.000 1.150 423 P CA 1.642 64.703 63.100 -0.064 0.000 0.832 423 P CB 0.010 31.675 31.700 -0.059 0.000 0.787 424 A N -0.408 122.369 122.820 -0.072 0.000 1.883 424 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 424 A C 2.175 179.706 177.584 -0.088 0.000 1.186 424 A CA 1.625 53.618 52.037 -0.074 0.000 0.624 424 A CB -1.721 17.233 19.000 -0.076 0.000 0.822 424 A HN 0.162 nan 8.150 nan 0.000 0.444 425 L N -0.371 120.791 121.223 -0.103 0.000 2.042 425 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 425 L C 2.447 179.246 176.870 -0.119 0.000 1.076 425 L CA 2.497 57.261 54.840 -0.128 0.000 0.749 425 L CB -0.546 41.430 42.059 -0.138 0.000 0.893 425 L HN 0.437 nan 8.230 nan 0.000 0.432 426 R N -0.704 119.738 120.500 -0.096 0.000 2.070 426 R HA -0.156 4.184 4.340 -0.000 0.000 0.233 426 R C 2.560 178.814 176.300 -0.076 0.000 1.137 426 R CA 2.071 58.121 56.100 -0.083 0.000 0.945 426 R CB -1.229 29.034 30.300 -0.062 0.000 0.845 426 R HN 0.464 nan 8.270 nan 0.000 0.430 427 S N -0.587 115.075 115.700 -0.064 0.000 2.370 427 S HA -0.067 4.403 4.470 -0.000 0.000 0.226 427 S C 1.910 176.479 174.600 -0.052 0.000 1.033 427 S CA 1.544 59.714 58.200 -0.051 0.000 1.011 427 S CB -0.278 62.895 63.200 -0.044 0.000 0.852 427 S HN 0.410 nan 8.310 nan 0.000 0.457 428 I N 0.992 121.522 120.570 -0.067 0.000 2.439 428 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 428 I C 2.572 178.641 176.117 -0.079 0.000 1.139 428 I CA 0.908 62.171 61.300 -0.063 0.000 1.438 428 I CB -0.593 37.357 38.000 -0.082 0.000 1.085 428 I HN 0.410 nan 8.210 nan 0.000 0.427 429 G N 0.965 109.694 108.800 -0.117 0.000 2.402 429 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 429 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 429 G C 1.699 176.508 174.900 -0.152 0.000 1.162 429 G CA 0.424 45.422 45.100 -0.170 0.000 0.777 429 G HN 0.243 nan 8.290 nan 0.000 0.539 430 L N -0.104 121.062 121.223 -0.096 0.000 2.046 430 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 430 L C 2.766 179.619 176.870 -0.029 0.000 1.077 430 L CA 1.304 56.111 54.840 -0.055 0.000 0.747 430 L CB -0.211 41.829 42.059 -0.031 0.000 0.896 430 L HN 0.140 nan 8.230 nan 0.000 0.432 431 K N -0.345 120.046 120.400 -0.016 0.000 2.211 431 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 431 K C 2.057 178.718 176.600 0.101 0.000 1.050 431 K CA 1.335 57.640 56.287 0.030 0.000 0.945 431 K CB -0.659 31.872 32.500 0.052 0.000 0.732 431 K HN 0.247 nan 8.250 nan 0.000 0.451 432 C N -0.014 119.306 119.300 0.032 0.000 2.453 432 C HA 0.006 4.466 4.460 -0.000 0.000 0.277 432 C C 2.505 177.462 174.990 -0.056 0.000 1.262 432 C CA 0.503 59.529 59.018 0.014 0.000 1.718 432 C CB -0.908 26.784 27.740 -0.079 0.000 2.031 432 C HN 0.504 nan 8.230 nan 0.000 0.480 433 L N 0.444 121.585 121.223 -0.137 0.000 2.013 433 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 433 L C 2.701 179.514 176.870 -0.094 0.000 1.073 433 L CA 1.765 56.480 54.840 -0.208 0.000 0.753 433 L CB -0.684 41.310 42.059 -0.108 0.000 0.890 433 L HN 0.471 nan 8.230 nan 0.000 0.432 434 E N -0.904 119.330 120.200 0.056 0.000 2.049 434 E HA -0.302 4.048 4.350 -0.000 0.000 0.198 434 E C 2.037 178.589 176.600 -0.079 0.000 1.007 434 E CA 1.962 58.403 56.400 0.068 0.000 0.809 434 E CB -0.236 29.419 29.700 -0.074 0.000 0.749 434 E HN 0.595 nan 8.360 nan 0.000 0.450 435 H N 0.240 119.190 119.070 -0.200 0.000 2.319 435 H HA -0.109 4.447 4.556 0.000 0.000 0.299 435 H C 2.215 176.990 175.328 -0.920 0.000 1.092 435 H CA 1.491 57.218 56.048 -0.534 0.000 1.302 435 H CB -0.077 29.441 29.762 -0.407 0.000 1.373 435 H HN 0.068 nan 8.280 nan 0.000 0.497 436 L N -0.734 120.277 121.223 -0.354 0.000 2.083 436 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 436 L C 1.882 178.686 176.870 -0.109 0.000 1.083 436 L CA 1.022 55.752 54.840 -0.184 0.000 0.752 436 L CB -0.410 41.606 42.059 -0.072 0.000 0.899 436 L HN 0.289 nan 8.230 nan 0.000 0.433 437 F N -1.312 118.632 119.950 -0.011 0.000 2.171 437 F HA -0.267 4.260 4.527 0.000 0.000 0.300 437 F C 2.331 178.154 175.800 0.038 0.000 1.090 437 F CA 1.022 59.041 58.000 0.032 0.000 1.293 437 F CB -0.215 38.805 39.000 0.033 0.000 1.013 437 F HN -0.000 nan 8.300 nan 0.000 0.486 438 F N -0.125 119.817 119.950 -0.012 0.000 2.234 438 F HA -0.135 4.392 4.527 0.000 0.000 0.296 438 F C 1.842 177.689 175.800 0.078 0.000 1.089 438 F CA 1.082 59.058 58.000 -0.039 0.000 1.343 438 F CB -0.558 38.347 39.000 -0.157 0.000 1.040 438 F HN -0.172 nan 8.300 nan 0.000 0.498 439 F N 0.896 120.923 119.950 0.128 0.000 2.171 439 F HA -0.119 4.408 4.527 0.000 0.000 0.300 439 F C 2.458 178.235 175.800 -0.038 0.000 1.090 439 F CA 1.190 59.198 58.000 0.014 0.000 1.293 439 F CB -1.424 37.628 39.000 0.086 0.000 1.013 439 F HN -0.025 nan 8.300 nan 0.000 0.486 440 K N 0.532 121.038 120.400 0.177 0.000 2.001 440 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 440 K C 2.211 178.835 176.600 0.039 0.000 1.048 440 K CA 1.157 57.516 56.287 0.119 0.000 0.932 440 K CB -0.585 32.015 32.500 0.167 0.000 0.715 440 K HN 0.199 nan 8.250 nan 0.000 0.437 441 L N 1.582 122.807 121.223 0.002 0.000 1.990 441 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 441 L C 2.134 178.923 176.870 -0.134 0.000 1.072 441 L CA 1.582 56.387 54.840 -0.058 0.000 0.755 441 L CB -0.352 41.672 42.059 -0.058 0.000 0.889 441 L HN 0.244 nan 8.230 nan 0.000 0.432 442 I N -0.094 120.305 120.570 -0.284 0.000 2.202 442 I HA -0.080 4.090 4.170 -0.000 0.000 0.242 442 I C 2.010 178.063 176.117 -0.107 0.000 1.091 442 I CA 1.487 62.634 61.300 -0.255 0.000 1.368 442 I CB -1.888 35.863 38.000 -0.415 0.000 1.058 442 I HN 0.570 nan 8.210 nan 0.000 0.410 443 G N 1.708 110.471 108.800 -0.062 0.000 2.132 443 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.234 443 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.234 443 G C 0.360 175.251 174.900 -0.016 0.000 0.989 443 G CA 0.635 45.724 45.100 -0.017 0.000 0.676 443 G HN 0.525 nan 8.290 nan 0.000 0.522 444 D N -0.029 120.357 120.400 -0.024 0.000 2.328 444 D HA 0.222 4.862 4.640 -0.000 0.000 0.221 444 D C 0.696 176.974 176.300 -0.038 0.000 1.072 444 D CA 0.723 54.708 54.000 -0.025 0.000 0.850 444 D CB 0.004 40.791 40.800 -0.023 0.000 0.922 444 D HN 0.271 nan 8.370 nan 0.000 0.516 445 T N 1.362 115.898 114.554 -0.031 0.000 2.840 445 T HA 0.453 4.803 4.350 -0.000 0.000 0.287 445 T C -2.769 171.921 174.700 -0.017 0.000 0.991 445 T CA -1.431 60.632 62.100 -0.061 0.000 0.964 445 T CB 1.989 70.769 68.868 -0.147 0.000 0.954 445 T HN -0.159 nan 8.240 nan 0.000 0.438 446 P HA 0.301 nan 4.420 nan 0.000 0.264 446 P C -0.848 176.462 177.300 0.018 0.000 1.193 446 P CA -0.081 63.020 63.100 0.001 0.000 0.763 446 P CB 0.261 31.958 31.700 -0.005 0.000 0.810 447 I N 2.920 123.513 120.570 0.037 0.000 2.439 447 I HA 0.195 4.365 4.170 -0.000 0.000 0.283 447 I C 0.426 176.576 176.117 0.055 0.000 1.023 447 I CA -0.709 60.623 61.300 0.054 0.000 1.100 447 I CB 1.411 39.456 38.000 0.075 0.000 1.238 447 I HN 0.194 nan 8.210 nan 0.000 0.445 448 D N 3.172 123.610 120.400 0.064 0.000 2.354 448 D HA -0.008 4.632 4.640 -0.000 0.000 0.238 448 D C 1.472 177.828 176.300 0.093 0.000 1.250 448 D CA 0.415 54.467 54.000 0.087 0.000 0.911 448 D CB 1.117 41.990 40.800 0.122 0.000 1.163 448 D HN 0.652 nan 8.370 nan 0.000 0.456 449 T N -1.763 112.861 114.554 0.117 0.000 2.746 449 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 449 T C 2.004 176.771 174.700 0.112 0.000 1.039 449 T CA 0.794 62.952 62.100 0.097 0.000 1.142 449 T CB -0.530 68.391 68.868 0.088 0.000 0.866 449 T HN 0.469 nan 8.240 nan 0.000 0.444 450 F N 0.638 120.540 119.950 -0.080 0.000 2.163 450 F HA 0.075 4.602 4.527 0.000 0.000 0.297 450 F C 2.211 177.831 175.800 -0.300 0.000 1.094 450 F CA 0.259 58.101 58.000 -0.263 0.000 1.290 450 F CB -0.033 38.615 39.000 -0.586 0.000 1.017 450 F HN 0.128 nan 8.300 nan 0.000 0.483 451 L N 0.481 121.662 121.223 -0.069 0.000 2.083 451 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 451 L C 2.251 179.044 176.870 -0.129 0.000 1.083 451 L CA 1.639 56.362 54.840 -0.194 0.000 0.752 451 L CB -0.691 41.336 42.059 -0.054 0.000 0.899 451 L HN 0.239 nan 8.230 nan 0.000 0.433 452 M N -0.615 118.972 119.600 -0.022 0.000 2.229 452 M HA -0.194 4.286 4.480 -0.000 0.000 0.264 452 M C 2.161 178.459 176.300 -0.002 0.000 1.063 452 M CA 1.670 56.976 55.300 0.010 0.000 1.114 452 M CB -0.391 32.232 32.600 0.038 0.000 1.387 452 M HN 0.420 nan 8.290 nan 0.000 0.420 453 E N -0.786 119.409 120.200 -0.009 0.000 2.152 453 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 453 E C 1.537 178.094 176.600 -0.071 0.000 0.983 453 E CA 0.945 57.342 56.400 -0.005 0.000 0.818 453 E CB 0.115 29.833 29.700 0.031 0.000 0.758 453 E HN 0.414 nan 8.360 nan 0.000 0.467 454 M N 0.200 119.651 119.600 -0.249 0.000 2.492 454 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 454 M C 1.788 178.004 176.300 -0.141 0.000 1.090 454 M CA 0.844 55.863 55.300 -0.467 0.000 1.110 454 M CB -0.252 31.470 32.600 -1.463 0.000 1.407 454 M HN 0.187 nan 8.290 nan 0.000 0.470 455 L N -0.754 120.441 121.223 -0.047 0.000 2.585 455 L HA 0.123 4.463 4.340 -0.000 0.000 0.226 455 L C 0.520 177.554 176.870 0.273 0.000 1.113 455 L CA -0.093 54.813 54.840 0.111 0.000 0.876 455 L CB -0.089 41.994 42.059 0.040 0.000 1.072 455 L HN 0.245 nan 8.230 nan 0.000 0.468 456 E N 0.839 121.127 120.200 0.147 0.000 2.390 456 E HA 0.368 4.718 4.350 -0.000 0.000 0.261 456 E C 0.163 176.852 176.600 0.148 0.000 1.076 456 E CA -0.368 56.112 56.400 0.133 0.000 0.905 456 E CB 1.095 30.838 29.700 0.072 0.000 0.984 456 E HN 0.183 nan 8.360 nan 0.000 0.427 457 A N 2.981 125.868 122.820 0.112 0.000 2.351 457 A HA 0.378 4.698 4.320 -0.000 0.000 0.257 457 A C -1.861 175.768 177.584 0.075 0.000 1.087 457 A CA -1.067 51.025 52.037 0.092 0.000 0.798 457 A CB -0.387 18.643 19.000 0.050 0.000 1.033 457 A HN 0.433 nan 8.150 nan 0.000 0.488 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.149 63.100 0.082 0.000 0.800 458 P CB 0.000 31.739 31.700 0.065 0.000 0.726