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 3e94_1_A DATA FIRST_RESID 229 DATA SEQUENCE DMPVERILEA ELAVEXXXXX XXXXXXXXXX XXXXDPVTNI 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 0.000 176.381 176.300 0.136 0.000 2.045 229 D CA 0.000 54.042 54.000 0.069 0.000 0.868 229 D CB 0.000 40.825 40.800 0.042 0.000 0.688 230 M N 1.976 121.615 119.600 0.066 0.000 2.073 230 M HA 0.414 4.893 4.480 -0.001 0.000 0.218 230 M C -2.797 173.525 176.300 0.036 0.000 0.949 230 M CA -1.505 53.839 55.300 0.073 0.000 0.722 230 M CB 1.630 34.264 32.600 0.057 0.000 1.762 230 M HN -0.039 nan 8.290 nan 0.000 0.348 231 P HA 0.147 nan 4.420 nan 0.000 0.282 231 P C 1.148 178.444 177.300 -0.006 0.000 1.262 231 P CA -0.345 62.757 63.100 0.003 0.000 0.773 231 P CB 0.727 32.423 31.700 -0.006 0.000 0.879 232 V N 1.385 121.291 119.914 -0.014 0.000 2.568 232 V HA -0.263 3.856 4.120 -0.001 0.000 0.253 232 V C 1.676 177.730 176.094 -0.067 0.000 1.072 232 V CA 1.703 63.966 62.300 -0.060 0.000 1.084 232 V CB -1.516 30.228 31.823 -0.131 0.000 0.676 232 V HN 0.282 nan 8.190 nan 0.000 0.469 233 E N 0.453 120.633 120.200 -0.034 0.000 2.110 233 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 233 E C 2.407 178.993 176.600 -0.024 0.000 0.988 233 E CA 1.104 57.490 56.400 -0.023 0.000 0.804 233 E CB -0.330 29.366 29.700 -0.007 0.000 0.745 233 E HN 0.487 nan 8.360 nan 0.000 0.458 234 R N 0.135 120.619 120.500 -0.028 0.000 2.092 234 R HA -0.021 4.319 4.340 -0.001 0.000 0.231 234 R C 2.330 178.604 176.300 -0.044 0.000 1.119 234 R CA 0.880 56.957 56.100 -0.038 0.000 0.970 234 R CB -0.458 29.813 30.300 -0.048 0.000 0.864 234 R HN 0.303 nan 8.270 nan 0.000 0.440 235 I N 0.790 121.339 120.570 -0.035 0.000 2.202 235 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 235 I C 2.574 178.697 176.117 0.011 0.000 1.091 235 I CA 0.863 62.152 61.300 -0.019 0.000 1.368 235 I CB -0.287 37.713 38.000 -0.000 0.000 1.058 235 I HN 0.117 nan 8.210 nan 0.000 0.410 236 L N 0.915 122.126 121.223 -0.019 0.000 2.012 236 L HA -0.276 4.063 4.340 -0.001 0.000 0.210 236 L C 2.481 179.365 176.870 0.023 0.000 1.073 236 L CA 2.056 56.892 54.840 -0.007 0.000 0.748 236 L CB -0.456 41.586 42.059 -0.030 0.000 0.891 236 L HN 0.342 nan 8.230 nan 0.000 0.431 237 E N -0.310 119.896 120.200 0.010 0.000 2.097 237 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 237 E C 2.163 178.783 176.600 0.033 0.000 1.000 237 E CA 1.370 57.779 56.400 0.016 0.000 0.804 237 E CB -0.164 29.534 29.700 -0.003 0.000 0.740 237 E HN 0.645 nan 8.360 nan 0.000 0.454 238 A N 1.548 124.381 122.820 0.022 0.000 1.883 238 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 238 A C 2.022 179.750 177.584 0.241 0.000 1.186 238 A CA 1.478 53.544 52.037 0.048 0.000 0.624 238 A CB -0.409 18.497 19.000 -0.156 0.000 0.822 238 A HN 0.102 nan 8.150 nan 0.000 0.444 239 E N 0.077 120.424 120.200 0.245 0.000 2.058 239 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 239 E C 2.100 178.765 176.600 0.108 0.000 0.997 239 E CA 1.255 57.763 56.400 0.180 0.000 0.801 239 E CB -0.544 29.206 29.700 0.083 0.000 0.746 239 E HN 0.686 nan 8.360 nan 0.000 0.450 240 L N 0.363 121.635 121.223 0.082 0.000 2.083 240 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 240 L C 2.539 179.448 176.870 0.065 0.000 1.083 240 L CA 0.987 55.865 54.840 0.062 0.000 0.752 240 L CB -0.538 41.551 42.059 0.049 0.000 0.899 240 L HN 0.061 nan 8.230 nan 0.000 0.433 241 A N 0.046 122.910 122.820 0.074 0.000 1.972 241 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 241 A C 2.076 179.709 177.584 0.082 0.000 1.169 241 A CA 1.931 54.010 52.037 0.070 0.000 0.635 241 A CB -0.627 18.412 19.000 0.065 0.000 0.810 241 A HN 0.371 nan 8.150 nan 0.000 0.446 242 V N -2.937 117.041 119.914 0.105 0.000 3.621 242 V HA 0.198 4.317 4.120 -0.001 0.000 0.285 242 V C 0.556 176.688 176.094 0.064 0.000 1.346 242 V CA -0.101 62.259 62.300 0.100 0.000 1.104 242 V CB -0.722 31.188 31.823 0.146 0.000 0.913 242 V HN 0.450 nan 8.190 nan 0.000 0.432 264 P HA -0.060 nan 4.420 nan 0.000 0.218 264 P C 1.742 178.996 177.300 -0.077 0.000 1.149 264 P CA 0.699 63.754 63.100 -0.074 0.000 0.817 264 P CB 0.272 31.912 31.700 -0.100 0.000 0.785 265 V N 0.535 120.380 119.914 -0.114 0.000 2.295 265 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 265 V C 2.629 178.636 176.094 -0.145 0.000 1.049 265 V CA 2.666 64.864 62.300 -0.170 0.000 1.024 265 V CB -1.880 29.713 31.823 -0.383 0.000 0.648 265 V HN 0.179 nan 8.190 nan 0.000 0.447 266 T N 0.402 114.875 114.554 -0.135 0.000 2.684 266 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 266 T C 1.832 176.506 174.700 -0.043 0.000 1.036 266 T CA 1.775 63.824 62.100 -0.085 0.000 1.148 266 T CB -0.408 68.417 68.868 -0.072 0.000 0.863 266 T HN 0.439 nan 8.240 nan 0.000 0.436 267 N N 1.044 119.718 118.700 -0.042 0.000 2.120 267 N HA 0.023 4.762 4.740 -0.001 0.000 0.188 267 N C 1.917 177.413 175.510 -0.023 0.000 1.024 267 N CA 0.932 53.966 53.050 -0.027 0.000 0.852 267 N CB -0.447 38.022 38.487 -0.030 0.000 1.003 267 N HN 0.388 nan 8.380 nan 0.000 0.424 268 I N 0.450 121.002 120.570 -0.030 0.000 2.226 268 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 268 I C 2.182 178.313 176.117 0.023 0.000 1.100 268 I CA 0.805 62.086 61.300 -0.030 0.000 1.374 268 I CB -0.197 37.785 38.000 -0.030 0.000 1.057 268 I HN 0.135 nan 8.210 nan 0.000 0.413 269 C N 0.176 119.501 119.300 0.042 0.000 2.446 269 C HA -0.151 4.308 4.460 -0.001 0.000 0.277 269 C C 2.842 177.871 174.990 0.064 0.000 1.275 269 C CA 0.755 59.820 59.018 0.079 0.000 1.727 269 C CB -1.037 26.749 27.740 0.077 0.000 2.010 269 C HN 0.514 nan 8.230 nan 0.000 0.486 270 Q N 0.717 120.541 119.800 0.040 0.000 2.050 270 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 270 Q C 2.551 178.586 176.000 0.057 0.000 0.980 270 Q CA 1.800 57.630 55.803 0.045 0.000 0.840 270 Q CB -0.385 28.368 28.738 0.024 0.000 0.898 270 Q HN 0.729 nan 8.270 nan 0.000 0.424 271 A N 1.223 124.067 122.820 0.041 0.000 1.908 271 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 271 A C 2.308 179.940 177.584 0.081 0.000 1.181 271 A CA 1.759 53.824 52.037 0.047 0.000 0.627 271 A CB -0.858 18.148 19.000 0.011 0.000 0.818 271 A HN 0.421 nan 8.150 nan 0.000 0.445 272 A N -0.175 122.700 122.820 0.092 0.000 1.902 272 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 272 A C 1.834 179.459 177.584 0.067 0.000 1.181 272 A CA 2.172 54.282 52.037 0.120 0.000 0.623 272 A CB -0.800 18.302 19.000 0.170 0.000 0.818 272 A HN 0.604 nan 8.150 nan 0.000 0.443 273 D N -0.676 119.769 120.400 0.074 0.000 2.117 273 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 273 D C 1.999 178.457 176.300 0.264 0.000 0.987 273 D CA 1.736 55.797 54.000 0.101 0.000 0.829 273 D CB -0.087 40.804 40.800 0.152 0.000 0.961 273 D HN 0.505 nan 8.370 nan 0.000 0.460 274 K N -0.332 120.214 120.400 0.245 0.000 2.032 274 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 274 K C 1.975 178.756 176.600 0.301 0.000 1.048 274 K CA 1.198 57.655 56.287 0.282 0.000 0.927 274 K CB 0.026 32.605 32.500 0.132 0.000 0.712 274 K HN 0.112 nan 8.250 nan 0.000 0.441 275 Q N 0.664 120.564 119.800 0.166 0.000 2.369 275 Q HA -0.045 4.294 4.340 -0.001 0.000 0.206 275 Q C 2.125 178.157 176.000 0.053 0.000 0.963 275 Q CA 0.722 56.592 55.803 0.112 0.000 0.894 275 Q CB -0.054 28.732 28.738 0.080 0.000 0.965 275 Q HN 0.424 nan 8.270 nan 0.000 0.475 276 L N -0.755 120.430 121.223 -0.063 0.000 2.083 276 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 276 L C 1.978 178.738 176.870 -0.184 0.000 1.083 276 L CA 0.992 55.583 54.840 -0.414 0.000 0.752 276 L CB -0.431 40.925 42.059 -1.171 0.000 0.899 276 L HN 0.127 nan 8.230 nan 0.000 0.433 277 F N -0.254 119.808 119.950 0.187 0.000 2.102 277 F HA -0.223 4.304 4.527 0.000 0.000 0.298 277 F C 2.662 178.561 175.800 0.166 0.000 1.105 277 F CA 1.717 59.883 58.000 0.277 0.000 1.239 277 F CB -1.087 38.036 39.000 0.205 0.000 0.991 277 F HN -0.036 nan 8.300 nan 0.000 0.474 278 T N 0.570 115.304 114.554 0.300 0.000 2.821 278 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 278 T C 1.969 176.773 174.700 0.173 0.000 1.046 278 T CA 1.036 63.255 62.100 0.198 0.000 1.139 278 T CB -0.509 68.445 68.868 0.142 0.000 0.871 278 T HN 0.079 nan 8.240 nan 0.000 0.454 279 L N 1.451 122.745 121.223 0.119 0.000 2.042 279 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 279 L C 2.401 179.386 176.870 0.193 0.000 1.076 279 L CA 1.493 56.403 54.840 0.116 0.000 0.749 279 L CB -0.714 41.348 42.059 0.005 0.000 0.893 279 L HN 0.078 nan 8.230 nan 0.000 0.432 280 V N -0.300 119.709 119.914 0.158 0.000 2.332 280 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 280 V C 2.629 178.807 176.094 0.139 0.000 1.055 280 V CA 1.816 64.211 62.300 0.160 0.000 1.038 280 V CB -0.749 31.198 31.823 0.207 0.000 0.651 280 V HN 0.454 nan 8.190 nan 0.000 0.450 281 E N -1.012 119.286 120.200 0.163 0.000 2.106 281 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 281 E C 1.769 178.433 176.600 0.107 0.000 0.984 281 E CA 1.445 57.923 56.400 0.130 0.000 0.806 281 E CB -0.396 29.388 29.700 0.139 0.000 0.750 281 E HN 0.839 nan 8.360 nan 0.000 0.458 282 W N 1.897 123.174 121.300 -0.039 0.000 2.355 282 W HA -0.177 4.482 4.660 -0.001 0.000 0.309 282 W C 2.375 178.800 176.519 -0.156 0.000 1.206 282 W CA 2.520 59.815 57.345 -0.084 0.000 1.284 282 W CB -0.439 28.964 29.460 -0.096 0.000 1.145 282 W HN 0.040 nan 8.180 nan 0.000 0.502 283 A N 0.624 123.261 122.820 -0.305 0.000 1.902 283 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 283 A C 1.945 179.150 177.584 -0.632 0.000 1.181 283 A CA 1.988 53.481 52.037 -0.906 0.000 0.623 283 A CB -0.799 17.611 19.000 -0.982 0.000 0.818 283 A HN 0.400 nan 8.150 nan 0.000 0.443 284 K N -0.703 119.584 120.400 -0.189 0.000 2.280 284 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 284 K C 1.904 178.465 176.600 -0.065 0.000 1.047 284 K CA 1.226 57.534 56.287 0.035 0.000 0.942 284 K CB -0.112 32.432 32.500 0.074 0.000 0.739 284 K HN 0.412 nan 8.250 nan 0.000 0.457 285 R N 0.153 120.525 120.500 -0.213 0.000 2.300 285 R HA 0.114 4.453 4.340 -0.001 0.000 0.199 285 R C 0.134 176.265 176.300 -0.281 0.000 0.920 285 R CA 0.028 56.003 56.100 -0.209 0.000 1.046 285 R CB 0.317 30.506 30.300 -0.186 0.000 0.984 285 R HN 0.019 nan 8.270 nan 0.000 0.493 286 I N 3.157 123.473 120.570 -0.423 0.000 2.396 286 I HA 0.148 4.317 4.170 -0.001 0.000 0.289 286 I C -2.115 173.962 176.117 -0.066 0.000 1.056 286 I CA -3.342 57.750 61.300 -0.347 0.000 1.365 286 I CB 0.516 38.141 38.000 -0.625 0.000 1.407 286 I HN -0.305 nan 8.210 nan 0.000 0.509 287 P HA -0.054 nan 4.420 nan 0.000 0.259 287 P C 0.277 177.614 177.300 0.061 0.000 1.163 287 P CA 0.866 63.898 63.100 -0.114 0.000 0.760 287 P CB 0.085 31.717 31.700 -0.114 0.000 0.762 288 H N -0.314 118.827 119.070 0.119 0.000 4.123 288 H HA -0.232 4.324 4.556 0.000 0.000 0.146 288 H C 1.136 176.581 175.328 0.196 0.000 0.800 288 H CA 1.290 57.400 56.048 0.103 0.000 1.256 288 H CB -2.071 27.696 29.762 0.007 0.000 0.848 288 H HN 0.462 nan 8.280 nan 0.000 0.462 289 F N 2.254 122.361 119.950 0.261 0.000 2.102 289 F HA -0.138 4.392 4.527 0.005 0.000 0.298 289 F C 2.351 178.215 175.800 0.106 0.000 1.105 289 F CA 2.142 60.274 58.000 0.220 0.000 1.239 289 F CB -0.164 38.839 39.000 0.005 0.000 0.991 289 F HN 0.050 nan 8.300 nan 0.000 0.474 290 S N 0.171 115.918 115.700 0.079 0.000 2.474 290 S HA -0.119 4.350 4.470 -0.001 0.000 0.235 290 S C 1.600 176.156 174.600 -0.074 0.000 0.997 290 S CA 0.966 59.146 58.200 -0.033 0.000 0.949 290 S CB -0.350 62.889 63.200 0.066 0.000 0.766 290 S HN 0.478 nan 8.310 nan 0.000 0.517 291 E N 0.920 121.102 120.200 -0.030 0.000 2.371 291 E HA 0.111 4.460 4.350 -0.001 0.000 0.194 291 E C 0.541 177.108 176.600 -0.054 0.000 1.012 291 E CA 0.054 56.445 56.400 -0.016 0.000 0.860 291 E CB -0.240 29.488 29.700 0.047 0.000 0.811 291 E HN 0.477 nan 8.360 nan 0.000 0.502 292 L N 2.357 123.512 121.223 -0.114 0.000 2.473 292 L HA 0.091 4.430 4.340 -0.001 0.000 0.268 292 L C -2.006 174.786 176.870 -0.130 0.000 1.215 292 L CA -1.702 53.062 54.840 -0.127 0.000 0.823 292 L CB -0.375 41.572 42.059 -0.187 0.000 1.099 292 L HN -0.204 nan 8.230 nan 0.000 0.483 293 P HA -0.082 nan 4.420 nan 0.000 0.266 293 P C 0.415 177.665 177.300 -0.084 0.000 1.195 293 P CA -0.225 62.835 63.100 -0.066 0.000 0.768 293 P CB 0.526 32.202 31.700 -0.039 0.000 0.838 294 L N 3.402 124.588 121.223 -0.062 0.000 2.043 294 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 294 L C 1.435 178.288 176.870 -0.028 0.000 1.075 294 L CA 2.134 56.944 54.840 -0.050 0.000 0.752 294 L CB -1.137 40.909 42.059 -0.023 0.000 0.891 294 L HN 0.286 nan 8.230 nan 0.000 0.432 295 D N -0.367 120.024 120.400 -0.015 0.000 2.178 295 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 295 D C 1.765 178.073 176.300 0.014 0.000 0.980 295 D CA 1.374 55.378 54.000 0.006 0.000 0.842 295 D CB -0.134 40.670 40.800 0.008 0.000 0.948 295 D HN 0.466 nan 8.370 nan 0.000 0.472 296 D N 0.239 120.634 120.400 -0.008 0.000 2.162 296 D HA -0.058 4.581 4.640 -0.001 0.000 0.203 296 D C 2.116 178.421 176.300 0.009 0.000 0.967 296 D CA 0.477 54.481 54.000 0.007 0.000 0.840 296 D CB -0.176 40.618 40.800 -0.008 0.000 0.972 296 D HN 0.312 nan 8.370 nan 0.000 0.482 297 Q N 0.396 120.139 119.800 -0.094 0.000 2.061 297 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 297 Q C 2.362 178.467 176.000 0.175 0.000 0.984 297 Q CA 1.003 56.738 55.803 -0.112 0.000 0.846 297 Q CB -0.079 28.469 28.738 -0.316 0.000 0.902 297 Q HN 0.139 nan 8.270 nan 0.000 0.421 298 V N 1.163 121.143 119.914 0.109 0.000 2.287 298 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 298 V C 2.181 178.362 176.094 0.145 0.000 1.053 298 V CA 1.787 64.165 62.300 0.130 0.000 1.027 298 V CB -0.508 31.366 31.823 0.084 0.000 0.646 298 V HN 0.352 nan 8.190 nan 0.000 0.447 299 I N -0.587 120.055 120.570 0.121 0.000 2.163 299 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 299 I C 2.327 178.538 176.117 0.158 0.000 1.085 299 I CA 1.642 63.017 61.300 0.124 0.000 1.347 299 I CB -0.299 37.758 38.000 0.096 0.000 1.044 299 I HN 0.262 nan 8.210 nan 0.000 0.408 300 L N -0.089 121.250 121.223 0.193 0.000 2.046 300 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 300 L C 2.490 179.489 176.870 0.214 0.000 1.077 300 L CA 1.312 56.286 54.840 0.223 0.000 0.747 300 L CB -0.460 41.796 42.059 0.328 0.000 0.896 300 L HN 0.282 nan 8.230 nan 0.000 0.432 301 L N -0.809 120.563 121.223 0.249 0.000 2.072 301 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 301 L C 2.803 179.831 176.870 0.263 0.000 1.079 301 L CA 1.006 55.977 54.840 0.219 0.000 0.752 301 L CB -0.334 41.855 42.059 0.217 0.000 0.906 301 L HN 0.148 nan 8.230 nan 0.000 0.436 302 R N -0.245 120.399 120.500 0.240 0.000 2.120 302 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 302 R C 2.296 178.809 176.300 0.356 0.000 1.123 302 R CA 1.239 57.522 56.100 0.304 0.000 0.975 302 R CB -0.377 30.039 30.300 0.194 0.000 0.866 302 R HN 0.349 nan 8.270 nan 0.000 0.446 303 A N 0.079 123.028 122.820 0.214 0.000 1.930 303 A HA 0.018 4.337 4.320 -0.001 0.000 0.215 303 A C 2.106 179.710 177.584 0.034 0.000 1.176 303 A CA 1.485 53.595 52.037 0.122 0.000 0.632 303 A CB -0.266 18.795 19.000 0.102 0.000 0.819 303 A HN 0.435 nan 8.150 nan 0.000 0.445 304 G N -1.289 107.544 108.800 0.056 0.000 2.939 304 G HA2 0.055 4.014 3.960 -0.001 0.000 0.216 304 G HA3 0.055 4.014 3.960 -0.001 0.000 0.216 304 G C 1.324 176.148 174.900 -0.127 0.000 1.125 304 G CA 0.525 45.597 45.100 -0.046 0.000 0.766 304 G HN 0.724 nan 8.290 nan 0.000 0.541 305 W N 3.420 124.669 121.300 -0.085 0.000 2.318 305 W HA -0.242 4.415 4.660 -0.004 0.000 0.313 305 W C 1.613 178.038 176.519 -0.157 0.000 1.221 305 W CA 1.337 58.598 57.345 -0.140 0.000 1.266 305 W CB -1.072 28.285 29.460 -0.172 0.000 1.150 305 W HN 0.299 nan 8.180 nan 0.000 0.496 306 N N 1.385 119.323 118.700 -1.271 0.000 2.142 306 N HA -0.228 4.512 4.740 -0.001 0.000 0.186 306 N C 1.486 176.655 175.510 -0.568 0.000 1.023 306 N CA 1.898 54.262 53.050 -1.143 0.000 0.852 306 N CB -1.179 36.407 38.487 -1.503 0.000 0.998 306 N HN 0.424 nan 8.380 nan 0.000 0.424 307 E N 0.823 120.741 120.200 -0.470 0.000 2.077 307 E HA -0.042 4.307 4.350 -0.001 0.000 0.193 307 E C 2.249 178.647 176.600 -0.336 0.000 0.989 307 E CA 0.755 56.950 56.400 -0.341 0.000 0.800 307 E CB -0.126 29.421 29.700 -0.255 0.000 0.746 307 E HN 0.319 nan 8.360 nan 0.000 0.452 308 L N 0.688 121.726 121.223 -0.310 0.000 2.017 308 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 308 L C 2.484 179.124 176.870 -0.385 0.000 1.073 308 L CA 0.991 55.621 54.840 -0.349 0.000 0.745 308 L CB -0.385 41.483 42.059 -0.317 0.000 0.894 308 L HN 0.181 nan 8.230 nan 0.000 0.432 309 L N -0.613 120.431 121.223 -0.298 0.000 2.093 309 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 309 L C 2.508 179.037 176.870 -0.568 0.000 1.085 309 L CA 1.280 55.963 54.840 -0.261 0.000 0.755 309 L CB -0.390 41.654 42.059 -0.025 0.000 0.904 309 L HN 0.247 nan 8.230 nan 0.000 0.435 310 I N 0.115 120.268 120.570 -0.694 0.000 2.226 310 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 310 I C 2.832 178.367 176.117 -0.970 0.000 1.100 310 I CA 1.211 61.804 61.300 -1.178 0.000 1.374 310 I CB -0.416 37.205 38.000 -0.632 0.000 1.057 310 I HN 0.181 nan 8.210 nan 0.000 0.413 311 A N -0.029 122.453 122.820 -0.564 0.000 1.908 311 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 311 A C 2.485 179.862 177.584 -0.345 0.000 1.181 311 A CA 2.325 54.128 52.037 -0.389 0.000 0.627 311 A CB -0.764 18.052 19.000 -0.308 0.000 0.818 311 A HN 0.393 nan 8.150 nan 0.000 0.445 312 S N -0.234 115.234 115.700 -0.387 0.000 2.356 312 S HA -0.123 4.346 4.470 -0.001 0.000 0.223 312 S C 1.639 176.174 174.600 -0.108 0.000 1.032 312 S CA 1.671 59.724 58.200 -0.246 0.000 1.005 312 S CB -0.600 62.443 63.200 -0.262 0.000 0.867 312 S HN 0.861 nan 8.310 nan 0.000 0.449 313 F N 1.831 121.726 119.950 -0.092 0.000 2.407 313 F HA 0.217 4.743 4.527 -0.001 0.000 0.299 313 F C 2.030 177.780 175.800 -0.083 0.000 1.097 313 F CA 0.322 58.275 58.000 -0.079 0.000 1.422 313 F CB -1.179 37.775 39.000 -0.077 0.000 1.067 313 F HN -0.009 nan 8.300 nan 0.000 0.539 314 S N -0.104 115.569 115.700 -0.045 0.000 2.355 314 S HA -0.199 4.270 4.470 -0.001 0.000 0.222 314 S C 2.038 176.641 174.600 0.004 0.000 1.031 314 S CA 1.217 59.411 58.200 -0.010 0.000 0.993 314 S CB -0.827 62.285 63.200 -0.147 0.000 0.859 314 S HN 0.617 nan 8.310 nan 0.000 0.453 315 H N 1.514 120.532 119.070 -0.085 0.000 2.387 315 H HA 0.068 4.624 4.556 -0.001 0.000 0.299 315 H C 2.371 177.687 175.328 -0.020 0.000 1.090 315 H CA 1.294 57.309 56.048 -0.055 0.000 1.332 315 H CB -0.095 29.624 29.762 -0.072 0.000 1.386 315 H HN 0.219 nan 8.280 nan 0.000 0.516 316 R N 0.223 120.761 120.500 0.063 0.000 2.200 316 R HA -0.059 4.280 4.340 -0.001 0.000 0.234 316 R C 1.267 177.555 176.300 -0.020 0.000 1.127 316 R CA 1.321 57.439 56.100 0.030 0.000 0.989 316 R CB 0.155 30.490 30.300 0.058 0.000 0.869 316 R HN 0.130 nan 8.270 nan 0.000 0.459 317 S N 0.304 115.991 115.700 -0.021 0.000 2.557 317 S HA 0.082 4.551 4.470 -0.001 0.000 0.223 317 S C 1.430 176.008 174.600 -0.037 0.000 0.969 317 S CA -0.213 57.980 58.200 -0.012 0.000 0.927 317 S CB 0.185 63.394 63.200 0.016 0.000 0.806 317 S HN 0.425 nan 8.310 nan 0.000 0.489 318 I N -0.734 119.774 120.570 -0.104 0.000 2.567 318 I HA 0.011 4.180 4.170 -0.001 0.000 0.257 318 I C 1.768 177.853 176.117 -0.053 0.000 1.184 318 I CA 1.075 62.310 61.300 -0.108 0.000 1.451 318 I CB -0.363 37.516 38.000 -0.202 0.000 1.089 318 I HN 0.228 nan 8.210 nan 0.000 0.441 319 A N 0.997 123.800 122.820 -0.028 0.000 2.423 319 A HA 0.497 4.816 4.320 -0.001 0.000 0.246 319 A C 0.647 178.256 177.584 0.042 0.000 1.278 319 A CA -0.153 51.888 52.037 0.007 0.000 0.903 319 A CB -0.163 18.844 19.000 0.012 0.000 0.997 319 A HN 0.198 nan 8.150 nan 0.000 0.510 320 V N 2.886 122.833 119.914 0.054 0.000 2.407 320 V HA 0.225 4.344 4.120 -0.001 0.000 0.278 320 V C -0.107 176.035 176.094 0.082 0.000 1.037 320 V CA -1.084 61.278 62.300 0.103 0.000 0.900 320 V CB 1.432 33.344 31.823 0.149 0.000 0.983 320 V HN 0.527 nan 8.190 nan 0.000 0.459 321 K N 3.722 124.179 120.400 0.096 0.000 2.316 321 K HA 0.170 4.489 4.320 -0.001 0.000 0.289 321 K C -0.177 176.502 176.600 0.132 0.000 1.070 321 K CA -0.137 56.206 56.287 0.094 0.000 0.928 321 K CB 0.337 32.891 32.500 0.090 0.000 1.039 321 K HN 0.738 nan 8.250 nan 0.000 0.480 322 D N 1.183 121.627 120.400 0.074 0.000 2.751 322 D HA -0.174 4.465 4.640 -0.001 0.000 0.233 322 D C 0.225 176.522 176.300 -0.005 0.000 1.149 322 D CA 1.795 55.800 54.000 0.010 0.000 0.682 322 D CB -1.156 39.630 40.800 -0.023 0.000 1.068 322 D HN 0.918 nan 8.370 nan 0.000 0.429 323 G N -0.680 108.189 108.800 0.115 0.000 2.600 323 G HA2 0.668 4.628 3.960 -0.001 0.000 0.293 323 G HA3 0.668 4.628 3.960 -0.001 0.000 0.293 323 G C -0.891 174.101 174.900 0.154 0.000 1.408 323 G CA -0.545 44.696 45.100 0.235 0.000 0.782 323 G HN 0.306 nan 8.290 nan 0.000 0.482 324 I N -1.940 118.748 120.570 0.197 0.000 2.608 324 I HA 0.814 4.983 4.170 -0.001 0.000 0.295 324 I C -1.366 174.740 176.117 -0.018 0.000 1.049 324 I CA -1.297 60.019 61.300 0.026 0.000 1.063 324 I CB 2.298 40.209 38.000 -0.148 0.000 1.248 324 I HN 0.438 nan 8.210 nan 0.000 0.424 325 L N 6.600 127.766 121.223 -0.095 0.000 2.262 325 L HA 0.543 4.882 4.340 -0.001 0.000 0.288 325 L C -0.640 176.137 176.870 -0.155 0.000 1.035 325 L CA -0.222 54.470 54.840 -0.246 0.000 0.820 325 L CB 0.804 42.678 42.059 -0.310 0.000 1.204 325 L HN 0.632 nan 8.230 nan 0.000 0.424 326 L N 4.427 125.554 121.223 -0.160 0.000 2.466 326 L HA 0.374 4.713 4.340 -0.001 0.000 0.257 326 L C 1.625 178.460 176.870 -0.059 0.000 1.189 326 L CA -0.066 54.711 54.840 -0.105 0.000 0.813 326 L CB 0.696 42.697 42.059 -0.098 0.000 1.118 326 L HN 0.793 nan 8.230 nan 0.000 0.471 327 A N 0.126 122.940 122.820 -0.010 0.000 2.121 327 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 327 A C 1.900 179.486 177.584 0.003 0.000 1.154 327 A CA 1.500 53.542 52.037 0.008 0.000 0.679 327 A CB -0.845 18.177 19.000 0.036 0.000 0.795 327 A HN 0.903 nan 8.150 nan 0.000 0.458 328 T N -4.507 110.044 114.554 -0.005 0.000 3.160 328 T HA 0.366 4.715 4.350 -0.001 0.000 0.257 328 T C 1.470 176.168 174.700 -0.004 0.000 1.147 328 T CA 1.109 63.209 62.100 -0.000 0.000 1.064 328 T CB -0.008 68.861 68.868 0.000 0.000 0.949 328 T HN 1.551 nan 8.240 nan 0.000 0.526 329 G N 0.667 109.453 108.800 -0.023 0.000 2.213 329 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.236 329 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.236 329 G C -0.139 174.752 174.900 -0.016 0.000 0.991 329 G CA -0.041 45.048 45.100 -0.018 0.000 0.629 329 G HN 0.721 nan 8.290 nan 0.000 0.517 330 L N 2.358 123.569 121.223 -0.020 0.000 2.360 330 L HA 0.680 5.019 4.340 -0.001 0.000 0.276 330 L C 0.257 177.110 176.870 -0.027 0.000 1.121 330 L CA -0.882 53.972 54.840 0.023 0.000 0.845 330 L CB 0.207 42.274 42.059 0.013 0.000 1.143 330 L HN 0.262 nan 8.230 nan 0.000 0.452 331 H N 3.469 122.551 119.070 0.020 0.000 2.620 331 H HA 0.470 5.026 4.556 -0.001 0.000 0.313 331 H C -0.602 174.755 175.328 0.049 0.000 1.075 331 H CA -0.363 55.709 56.048 0.040 0.000 1.397 331 H CB 1.131 30.922 29.762 0.049 0.000 1.446 331 H HN 0.391 nan 8.280 nan 0.000 0.493 332 V N 3.812 123.825 119.914 0.165 0.000 2.357 332 V HA 0.124 4.243 4.120 -0.001 0.000 0.284 332 V C -0.040 176.162 176.094 0.180 0.000 1.018 332 V CA -0.712 61.661 62.300 0.120 0.000 0.841 332 V CB 0.757 32.624 31.823 0.073 0.000 0.991 332 V HN 0.808 nan 8.190 nan 0.000 0.437 333 H N 3.802 122.866 119.070 -0.009 0.000 2.505 333 H HA 0.387 4.942 4.556 -0.001 0.000 0.355 333 H C 1.371 176.553 175.328 -0.243 0.000 1.179 333 H CA -0.179 55.862 56.048 -0.011 0.000 1.343 333 H CB 1.005 30.760 29.762 -0.012 0.000 1.501 333 H HN 0.518 nan 8.280 nan 0.000 0.569 334 R N 1.324 121.390 120.500 -0.724 0.000 2.134 334 R HA -0.248 4.091 4.340 -0.001 0.000 0.248 334 R C 1.480 177.604 176.300 -0.294 0.000 1.143 334 R CA 2.110 57.904 56.100 -0.509 0.000 0.957 334 R CB -0.251 29.818 30.300 -0.384 0.000 0.867 334 R HN 0.673 nan 8.270 nan 0.000 0.441 335 N N -0.063 118.645 118.700 0.013 0.000 2.120 335 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 335 N C 1.754 177.280 175.510 0.026 0.000 1.024 335 N CA 1.381 54.500 53.050 0.115 0.000 0.852 335 N CB -0.505 38.117 38.487 0.225 0.000 1.003 335 N HN 0.104 nan 8.380 nan 0.000 0.424 336 S N 0.341 116.019 115.700 -0.036 0.000 2.356 336 S HA -0.010 4.459 4.470 -0.001 0.000 0.223 336 S C 1.958 176.450 174.600 -0.181 0.000 1.032 336 S CA 1.236 59.380 58.200 -0.093 0.000 1.005 336 S CB -0.259 62.889 63.200 -0.088 0.000 0.867 336 S HN 0.397 nan 8.310 nan 0.000 0.449 337 A N 0.357 122.943 122.820 -0.391 0.000 1.902 337 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 337 A C 1.933 179.428 177.584 -0.149 0.000 1.181 337 A CA 2.102 53.898 52.037 -0.403 0.000 0.623 337 A CB -1.356 17.061 19.000 -0.971 0.000 0.818 337 A HN 0.795 nan 8.150 nan 0.000 0.443 338 H N 1.024 119.986 119.070 -0.180 0.000 2.319 338 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 338 H C 2.342 177.647 175.328 -0.039 0.000 1.092 338 H CA 2.391 58.399 56.048 -0.066 0.000 1.302 338 H CB -0.114 29.621 29.762 -0.046 0.000 1.373 338 H HN 0.538 nan 8.280 nan 0.000 0.497 339 S N -0.895 114.787 115.700 -0.030 0.000 2.507 339 S HA 0.035 4.504 4.470 -0.001 0.000 0.235 339 S C 1.884 176.434 174.600 -0.083 0.000 0.988 339 S CA 0.507 58.671 58.200 -0.060 0.000 0.944 339 S CB -0.116 63.082 63.200 -0.003 0.000 0.762 339 S HN 0.528 nan 8.310 nan 0.000 0.526 340 A N 0.148 122.916 122.820 -0.087 0.000 2.348 340 A HA 0.657 4.976 4.320 -0.001 0.000 0.224 340 A C 1.557 179.121 177.584 -0.034 0.000 1.227 340 A CA 0.268 52.267 52.037 -0.064 0.000 0.885 340 A CB -0.606 18.351 19.000 -0.072 0.000 0.933 340 A HN 1.457 nan 8.150 nan 0.000 0.506 341 G N -1.073 107.685 108.800 -0.069 0.000 2.141 341 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.242 341 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.242 341 G C 0.608 175.555 174.900 0.079 0.000 0.982 341 G CA 0.635 45.719 45.100 -0.027 0.000 0.662 341 G HN 1.618 nan 8.290 nan 0.000 0.527 342 V N -2.082 117.886 119.914 0.090 0.000 2.940 342 V HA 0.725 4.844 4.120 -0.001 0.000 0.366 342 V C 1.742 177.925 176.094 0.149 0.000 1.353 342 V CA 0.975 63.383 62.300 0.181 0.000 1.232 342 V CB 0.030 31.978 31.823 0.208 0.000 1.278 342 V HN 0.745 nan 8.190 nan 0.000 0.546 343 G N 1.060 109.938 108.800 0.130 0.000 2.408 343 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.217 343 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.217 343 G C 1.529 176.560 174.900 0.219 0.000 1.150 343 G CA 1.220 46.446 45.100 0.210 0.000 0.776 343 G HN 0.837 nan 8.290 nan 0.000 0.542 344 A N 0.768 123.696 122.820 0.179 0.000 1.858 344 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 344 A C 2.347 180.000 177.584 0.115 0.000 1.190 344 A CA 1.650 53.770 52.037 0.139 0.000 0.617 344 A CB -0.457 18.617 19.000 0.123 0.000 0.827 344 A HN 0.377 nan 8.150 nan 0.000 0.443 345 I N -1.756 118.874 120.570 0.100 0.000 2.315 345 I HA -0.147 4.022 4.170 -0.001 0.000 0.248 345 I C 2.061 178.208 176.117 0.050 0.000 1.117 345 I CA 1.001 62.312 61.300 0.018 0.000 1.404 345 I CB -0.518 37.374 38.000 -0.180 0.000 1.071 345 I HN 0.372 nan 8.210 nan 0.000 0.419 346 F N 1.273 121.209 119.950 -0.024 0.000 2.102 346 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 346 F C 2.237 178.030 175.800 -0.011 0.000 1.105 346 F CA 2.020 60.009 58.000 -0.018 0.000 1.239 346 F CB -0.348 38.642 39.000 -0.018 0.000 0.991 346 F HN 0.120 nan 8.300 nan 0.000 0.474 347 D N -0.202 120.312 120.400 0.190 0.000 2.178 347 D HA -0.135 4.505 4.640 -0.001 0.000 0.201 347 D C 2.389 178.688 176.300 -0.001 0.000 0.980 347 D CA 0.960 55.012 54.000 0.087 0.000 0.842 347 D CB -0.282 40.574 40.800 0.093 0.000 0.948 347 D HN 0.328 nan 8.370 nan 0.000 0.472 348 R N 0.310 120.806 120.500 -0.006 0.000 2.081 348 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 348 R C 2.397 178.653 176.300 -0.074 0.000 1.131 348 R CA 0.645 56.726 56.100 -0.033 0.000 0.960 348 R CB -0.502 29.783 30.300 -0.024 0.000 0.856 348 R HN 0.095 nan 8.270 nan 0.000 0.436 349 V N 1.937 121.782 119.914 -0.115 0.000 2.252 349 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 349 V C 2.420 178.422 176.094 -0.154 0.000 1.056 349 V CA 1.847 64.058 62.300 -0.149 0.000 1.022 349 V CB -0.493 31.208 31.823 -0.204 0.000 0.641 349 V HN 0.289 nan 8.190 nan 0.000 0.445 350 L N 0.307 121.417 121.223 -0.189 0.000 2.046 350 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 350 L C 2.749 179.574 176.870 -0.074 0.000 1.077 350 L CA 2.244 57.005 54.840 -0.132 0.000 0.747 350 L CB -1.118 40.880 42.059 -0.102 0.000 0.896 350 L HN 0.619 nan 8.230 nan 0.000 0.432 351 T N -3.786 110.733 114.554 -0.058 0.000 2.937 351 T HA -0.060 4.290 4.350 -0.001 0.000 0.260 351 T C 1.593 176.266 174.700 -0.045 0.000 1.051 351 T CA 0.680 62.756 62.100 -0.040 0.000 1.141 351 T CB -0.095 68.757 68.868 -0.026 0.000 0.879 351 T HN 0.330 nan 8.240 nan 0.000 0.459 352 E N 0.525 120.693 120.200 -0.054 0.000 2.250 352 E HA 0.267 4.616 4.350 -0.001 0.000 0.192 352 E C 1.822 178.383 176.600 -0.065 0.000 0.986 352 E CA 0.357 56.723 56.400 -0.056 0.000 0.849 352 E CB 0.143 29.809 29.700 -0.057 0.000 0.797 352 E HN 0.475 nan 8.360 nan 0.000 0.482 353 L N -0.687 120.491 121.223 -0.075 0.000 2.670 353 L HA 0.065 4.404 4.340 -0.001 0.000 0.177 353 L C 2.226 179.056 176.870 -0.067 0.000 1.181 353 L CA 0.093 54.885 54.840 -0.080 0.000 0.856 353 L CB -0.440 41.554 42.059 -0.108 0.000 1.205 353 L HN -0.080 nan 8.230 nan 0.000 0.506 354 V N 0.053 119.924 119.914 -0.072 0.000 2.255 354 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 354 V C 2.599 178.661 176.094 -0.054 0.000 1.051 354 V CA 2.373 64.635 62.300 -0.063 0.000 1.018 354 V CB -0.598 31.185 31.823 -0.066 0.000 0.641 354 V HN 0.359 nan 8.190 nan 0.000 0.445 355 S N -0.719 114.952 115.700 -0.049 0.000 2.402 355 S HA -0.129 4.340 4.470 -0.001 0.000 0.229 355 S C 1.976 176.554 174.600 -0.036 0.000 1.021 355 S CA 0.965 59.142 58.200 -0.037 0.000 0.974 355 S CB -0.215 62.966 63.200 -0.031 0.000 0.800 355 S HN 0.505 nan 8.310 nan 0.000 0.484 356 K N 1.328 121.704 120.400 -0.039 0.000 2.062 356 K HA 0.122 4.441 4.320 -0.001 0.000 0.205 356 K C 2.006 178.587 176.600 -0.033 0.000 1.051 356 K CA 0.880 57.145 56.287 -0.037 0.000 0.941 356 K CB -0.484 31.991 32.500 -0.042 0.000 0.719 356 K HN 0.413 nan 8.250 nan 0.000 0.440 357 M N 0.376 119.958 119.600 -0.030 0.000 2.108 357 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 357 M C 2.463 178.745 176.300 -0.031 0.000 1.066 357 M CA 1.523 56.817 55.300 -0.010 0.000 1.107 357 M CB -0.289 32.314 32.600 0.006 0.000 1.356 357 M HN 0.095 nan 8.290 nan 0.000 0.406 358 R N 0.626 121.097 120.500 -0.048 0.000 2.062 358 R HA -0.170 4.169 4.340 -0.001 0.000 0.231 358 R C 1.482 177.764 176.300 -0.031 0.000 1.136 358 R CA 2.032 58.104 56.100 -0.047 0.000 0.948 358 R CB -0.245 30.029 30.300 -0.042 0.000 0.845 358 R HN 0.254 nan 8.270 nan 0.000 0.430 359 D N 0.735 121.117 120.400 -0.029 0.000 2.182 359 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 359 D C 1.789 178.070 176.300 -0.031 0.000 0.986 359 D CA 1.864 55.848 54.000 -0.026 0.000 0.847 359 D CB -0.095 40.690 40.800 -0.026 0.000 0.942 359 D HN 0.523 nan 8.370 nan 0.000 0.467 360 M N -1.390 118.187 119.600 -0.039 0.000 2.428 360 M HA 0.168 4.647 4.480 -0.001 0.000 0.239 360 M C -0.316 175.941 176.300 -0.071 0.000 1.121 360 M CA 0.163 55.426 55.300 -0.061 0.000 1.019 360 M CB 0.642 33.200 32.600 -0.070 0.000 1.485 360 M HN -0.346 nan 8.290 nan 0.000 0.484 361 Q N 2.094 121.875 119.800 -0.031 0.000 2.439 361 Q HA -0.164 4.175 4.340 -0.001 0.000 0.325 361 Q C -0.193 175.827 176.000 0.033 0.000 1.372 361 Q CA 1.093 56.898 55.803 0.003 0.000 0.909 361 Q CB -1.835 26.916 28.738 0.023 0.000 1.167 361 Q HN 0.848 nan 8.270 nan 0.000 0.418 362 M N 1.616 121.249 119.600 0.055 0.000 2.290 362 M HA -0.075 4.404 4.480 -0.001 0.000 0.356 362 M C 0.565 177.038 176.300 0.288 0.000 1.448 362 M CA 0.762 56.137 55.300 0.126 0.000 0.993 362 M CB 0.329 33.020 32.600 0.152 0.000 1.934 362 M HN 0.278 nan 8.290 nan 0.000 0.461 363 D N 4.326 124.868 120.400 0.237 0.000 2.437 363 D HA 0.250 4.889 4.640 -0.001 0.000 0.259 363 D C 0.164 176.504 176.300 0.067 0.000 1.118 363 D CA -0.486 53.670 54.000 0.259 0.000 1.017 363 D CB 0.725 41.729 40.800 0.339 0.000 1.120 363 D HN 0.590 nan 8.370 nan 0.000 0.541 364 K N -0.926 119.499 120.400 0.042 0.000 2.217 364 K HA -0.051 4.268 4.320 -0.001 0.000 0.202 364 K C 1.761 178.298 176.600 -0.104 0.000 1.051 364 K CA 1.087 57.309 56.287 -0.109 0.000 0.952 364 K CB -0.183 32.314 32.500 -0.005 0.000 0.736 364 K HN 0.450 nan 8.250 nan 0.000 0.453 365 T N 1.405 115.909 114.554 -0.082 0.000 2.737 365 T HA -0.133 4.217 4.350 -0.001 0.000 0.265 365 T C 1.571 176.163 174.700 -0.179 0.000 1.038 365 T CA 1.337 63.303 62.100 -0.224 0.000 1.144 365 T CB -0.100 68.409 68.868 -0.598 0.000 0.866 365 T HN 0.317 nan 8.240 nan 0.000 0.434 366 E N 0.570 120.732 120.200 -0.062 0.000 2.077 366 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 366 E C 2.152 178.735 176.600 -0.029 0.000 0.989 366 E CA 0.778 57.198 56.400 0.033 0.000 0.800 366 E CB -0.257 29.529 29.700 0.143 0.000 0.746 366 E HN 0.232 nan 8.360 nan 0.000 0.452 367 L N 0.779 121.922 121.223 -0.133 0.000 2.012 367 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 367 L C 2.174 178.972 176.870 -0.120 0.000 1.073 367 L CA 2.356 57.069 54.840 -0.212 0.000 0.748 367 L CB -0.929 40.824 42.059 -0.511 0.000 0.891 367 L HN 0.109 nan 8.230 nan 0.000 0.431 368 G N -1.051 107.705 108.800 -0.075 0.000 2.446 368 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 368 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 368 G C 1.577 176.544 174.900 0.112 0.000 1.168 368 G CA 1.106 46.242 45.100 0.060 0.000 0.771 368 G HN 0.564 nan 8.290 nan 0.000 0.551 369 C N 0.196 119.531 119.300 0.059 0.000 2.432 369 C HA 0.050 4.509 4.460 -0.001 0.000 0.277 369 C C 2.931 177.995 174.990 0.122 0.000 1.249 369 C CA 0.589 59.670 59.018 0.105 0.000 1.725 369 C CB -1.149 26.654 27.740 0.106 0.000 2.028 369 C HN 0.436 nan 8.230 nan 0.000 0.477 370 L N 0.239 121.503 121.223 0.069 0.000 2.042 370 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 370 L C 2.909 179.799 176.870 0.033 0.000 1.076 370 L CA 1.602 56.466 54.840 0.039 0.000 0.749 370 L CB -0.613 41.434 42.059 -0.020 0.000 0.893 370 L HN 0.374 nan 8.230 nan 0.000 0.432 371 R N -0.261 120.249 120.500 0.017 0.000 2.081 371 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 371 R C 2.423 178.850 176.300 0.212 0.000 1.131 371 R CA 1.311 57.412 56.100 0.002 0.000 0.960 371 R CB -0.505 29.671 30.300 -0.206 0.000 0.856 371 R HN 0.352 nan 8.270 nan 0.000 0.436 372 A N 1.210 124.195 122.820 0.275 0.000 1.933 372 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 372 A C 2.142 179.820 177.584 0.156 0.000 1.175 372 A CA 1.194 53.318 52.037 0.144 0.000 0.628 372 A CB -0.456 18.634 19.000 0.150 0.000 0.814 372 A HN 0.186 nan 8.150 nan 0.000 0.444 373 I N -0.629 120.064 120.570 0.206 0.000 2.226 373 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 373 I C 2.354 178.569 176.117 0.164 0.000 1.100 373 I CA 1.088 62.529 61.300 0.235 0.000 1.374 373 I CB -0.248 37.877 38.000 0.209 0.000 1.057 373 I HN 0.159 nan 8.210 nan 0.000 0.413 374 V N 0.627 120.592 119.914 0.086 0.000 2.343 374 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 374 V C 2.370 178.489 176.094 0.041 0.000 1.051 374 V CA 1.735 64.056 62.300 0.035 0.000 1.036 374 V CB -0.519 31.283 31.823 -0.035 0.000 0.654 374 V HN 0.353 nan 8.190 nan 0.000 0.451 375 L N -0.146 121.087 121.223 0.017 0.000 1.970 375 L HA -0.086 4.253 4.340 -0.001 0.000 0.212 375 L C 1.300 178.151 176.870 -0.032 0.000 1.071 375 L CA 1.834 56.629 54.840 -0.075 0.000 0.751 375 L CB -0.598 41.292 42.059 -0.282 0.000 0.889 375 L HN 0.293 nan 8.230 nan 0.000 0.432 376 F N 0.998 121.038 119.950 0.149 0.000 2.662 376 F HA 0.107 4.632 4.527 -0.003 0.000 0.365 376 F C 0.597 176.464 175.800 0.112 0.000 1.222 376 F CA -0.520 57.563 58.000 0.139 0.000 1.315 376 F CB -0.894 38.176 39.000 0.118 0.000 1.711 376 F HN 0.169 nan 8.300 nan 0.000 0.651 377 N N 3.865 122.709 118.700 0.240 0.000 2.437 377 N HA 0.139 4.878 4.740 -0.001 0.000 0.243 377 N C -1.701 173.898 175.510 0.148 0.000 1.041 377 N CA -2.563 50.585 53.050 0.163 0.000 0.940 377 N CB 1.042 39.594 38.487 0.107 0.000 1.133 377 N HN 0.043 nan 8.380 nan 0.000 0.506 378 P HA 0.048 nan 4.420 nan 0.000 0.241 378 P C -0.175 177.171 177.300 0.077 0.000 1.191 378 P CA 0.630 63.791 63.100 0.102 0.000 0.771 378 P CB 0.555 32.308 31.700 0.088 0.000 0.929 379 D N -0.359 120.084 120.400 0.072 0.000 2.349 379 D HA 0.020 4.659 4.640 -0.001 0.000 0.215 379 D C 0.277 176.610 176.300 0.056 0.000 1.016 379 D CA 0.381 54.414 54.000 0.055 0.000 0.870 379 D CB 0.006 40.832 40.800 0.044 0.000 0.917 379 D HN 0.111 nan 8.370 nan 0.000 0.524 380 S N 2.257 118.000 115.700 0.070 0.000 2.546 380 S HA 0.001 4.470 4.470 -0.001 0.000 0.290 380 S C 0.581 175.220 174.600 0.064 0.000 1.262 380 S CA -0.130 58.114 58.200 0.073 0.000 1.083 380 S CB 0.753 64.011 63.200 0.095 0.000 0.859 380 S HN 0.010 nan 8.310 nan 0.000 0.495 381 K N 2.086 122.521 120.400 0.058 0.000 2.401 381 K HA 0.276 4.595 4.320 -0.001 0.000 0.278 381 K C 1.400 178.031 176.600 0.051 0.000 1.018 381 K CA 0.646 56.963 56.287 0.049 0.000 0.981 381 K CB 0.198 32.725 32.500 0.044 0.000 0.933 381 K HN 0.985 nan 8.250 nan 0.000 0.477 382 G N 1.561 110.387 108.800 0.042 0.000 2.194 382 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.236 382 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.236 382 G C 0.131 175.054 174.900 0.038 0.000 0.987 382 G CA -0.294 44.829 45.100 0.039 0.000 0.635 382 G HN 0.461 nan 8.290 nan 0.000 0.520 383 L N 2.119 123.368 121.223 0.044 0.000 2.601 383 L HA 0.169 4.508 4.340 -0.001 0.000 0.277 383 L C 2.249 179.135 176.870 0.027 0.000 1.219 383 L CA 0.536 55.400 54.840 0.041 0.000 0.915 383 L CB 0.800 42.891 42.059 0.052 0.000 1.160 383 L HN 0.467 nan 8.230 nan 0.000 0.494 384 S N 1.836 117.547 115.700 0.019 0.000 2.402 384 S HA -0.128 4.341 4.470 -0.001 0.000 0.229 384 S C 0.866 175.470 174.600 0.007 0.000 1.021 384 S CA 0.837 59.043 58.200 0.010 0.000 0.974 384 S CB -0.087 63.115 63.200 0.003 0.000 0.800 384 S HN 0.755 nan 8.310 nan 0.000 0.484 385 N N 1.308 120.013 118.700 0.007 0.000 2.648 385 N HA 0.445 5.184 4.740 -0.001 0.000 0.261 385 N C -2.705 172.811 175.510 0.009 0.000 1.138 385 N CA -2.138 50.913 53.050 0.002 0.000 0.804 385 N CB 1.681 40.161 38.487 -0.011 0.000 1.237 385 N HN -0.086 nan 8.380 nan 0.000 0.532 386 P HA -0.051 nan 4.420 nan 0.000 0.216 386 P C 0.985 178.293 177.300 0.014 0.000 1.150 386 P CA 1.035 64.151 63.100 0.027 0.000 0.837 386 P CB 0.341 32.058 31.700 0.029 0.000 0.786 387 A N 0.002 122.822 122.820 0.000 0.000 1.972 387 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 387 A C 2.328 179.889 177.584 -0.039 0.000 1.169 387 A CA 1.763 53.792 52.037 -0.014 0.000 0.635 387 A CB -1.215 17.776 19.000 -0.017 0.000 0.810 387 A HN 0.236 nan 8.150 nan 0.000 0.446 388 E N -0.193 119.980 120.200 -0.044 0.000 2.072 388 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 388 E C 1.812 178.348 176.600 -0.107 0.000 0.985 388 E CA 1.427 57.780 56.400 -0.079 0.000 0.801 388 E CB -0.089 29.574 29.700 -0.062 0.000 0.750 388 E HN 0.325 nan 8.360 nan 0.000 0.452 389 V N 1.350 121.237 119.914 -0.044 0.000 2.427 389 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 389 V C 2.389 178.461 176.094 -0.037 0.000 1.051 389 V CA 2.083 64.376 62.300 -0.012 0.000 1.048 389 V CB -0.525 31.370 31.823 0.120 0.000 0.666 389 V HN 0.362 nan 8.190 nan 0.000 0.456 390 E N 0.402 120.595 120.200 -0.011 0.000 2.085 390 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 390 E C 2.244 178.801 176.600 -0.072 0.000 0.994 390 E CA 1.401 57.801 56.400 0.001 0.000 0.801 390 E CB -0.214 29.497 29.700 0.018 0.000 0.743 390 E HN 0.570 nan 8.360 nan 0.000 0.453 391 A N 0.955 123.702 122.820 -0.123 0.000 1.908 391 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 391 A C 2.194 179.616 177.584 -0.271 0.000 1.181 391 A CA 1.294 53.224 52.037 -0.178 0.000 0.627 391 A CB -0.681 18.215 19.000 -0.173 0.000 0.818 391 A HN 0.309 nan 8.150 nan 0.000 0.445 392 L N -1.117 119.876 121.223 -0.384 0.000 2.046 392 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 392 L C 2.777 179.387 176.870 -0.435 0.000 1.077 392 L CA 1.734 56.199 54.840 -0.625 0.000 0.747 392 L CB -0.492 40.775 42.059 -1.321 0.000 0.896 392 L HN 0.492 nan 8.230 nan 0.000 0.432 393 R N 0.698 121.069 120.500 -0.216 0.000 2.083 393 R HA -0.220 4.119 4.340 -0.001 0.000 0.237 393 R C 2.104 178.296 176.300 -0.181 0.000 1.137 393 R CA 1.948 58.077 56.100 0.048 0.000 0.951 393 R CB -0.173 30.242 30.300 0.191 0.000 0.851 393 R HN 0.393 nan 8.270 nan 0.000 0.434 394 E N 0.215 120.181 120.200 -0.390 0.000 2.085 394 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 394 E C 2.060 178.240 176.600 -0.700 0.000 0.994 394 E CA 1.665 57.519 56.400 -0.910 0.000 0.801 394 E CB 0.032 29.461 29.700 -0.453 0.000 0.743 394 E HN 0.376 nan 8.360 nan 0.000 0.453 395 K N 0.312 120.495 120.400 -0.362 0.000 2.097 395 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 395 K C 2.152 178.677 176.600 -0.124 0.000 1.049 395 K CA 1.090 57.246 56.287 -0.218 0.000 0.933 395 K CB -0.034 32.359 32.500 -0.177 0.000 0.717 395 K HN -0.027 nan 8.250 nan 0.000 0.442 396 V N 1.184 121.060 119.914 -0.062 0.000 2.261 396 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 396 V C 2.265 178.449 176.094 0.148 0.000 1.047 396 V CA 1.948 64.302 62.300 0.090 0.000 1.015 396 V CB -0.766 31.188 31.823 0.219 0.000 0.642 396 V HN 0.357 nan 8.190 nan 0.000 0.446 397 Y N 1.253 121.653 120.300 0.166 0.000 2.373 397 Y HA 0.173 4.722 4.550 -0.002 0.000 0.293 397 Y C 2.318 178.303 175.900 0.142 0.000 1.129 397 Y CA 0.682 58.935 58.100 0.256 0.000 1.226 397 Y CB -1.340 37.322 38.460 0.337 0.000 1.000 397 Y HN 0.069 nan 8.280 nan 0.000 0.549 398 A N 0.736 123.587 122.820 0.052 0.000 1.877 398 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 398 A C 2.442 180.018 177.584 -0.014 0.000 1.186 398 A CA 2.143 54.179 52.037 -0.002 0.000 0.620 398 A CB -1.266 17.689 19.000 -0.075 0.000 0.822 398 A HN 0.500 nan 8.150 nan 0.000 0.443 399 S N -0.619 115.091 115.700 0.016 0.000 2.382 399 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 399 S C 1.861 176.512 174.600 0.085 0.000 1.027 399 S CA 1.354 59.577 58.200 0.038 0.000 0.991 399 S CB -0.413 62.810 63.200 0.038 0.000 0.823 399 S HN 0.491 nan 8.310 nan 0.000 0.469 400 L N 2.053 123.353 121.223 0.129 0.000 2.017 400 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 400 L C 2.247 179.180 176.870 0.104 0.000 1.073 400 L CA 1.952 56.919 54.840 0.211 0.000 0.745 400 L CB -0.688 41.585 42.059 0.356 0.000 0.894 400 L HN 0.313 nan 8.230 nan 0.000 0.432 401 E N -0.609 119.412 120.200 -0.298 0.000 2.051 401 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 401 E C 2.120 178.582 176.600 -0.230 0.000 0.991 401 E CA 1.179 57.133 56.400 -0.743 0.000 0.799 401 E CB -0.228 28.701 29.700 -1.287 0.000 0.748 401 E HN 0.610 nan 8.360 nan 0.000 0.449 402 A N 0.453 123.209 122.820 -0.107 0.000 1.917 402 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 402 A C 2.092 179.724 177.584 0.079 0.000 1.182 402 A CA 1.776 53.808 52.037 -0.009 0.000 0.633 402 A CB -1.087 17.914 19.000 0.000 0.000 0.819 402 A HN 0.628 nan 8.150 nan 0.000 0.448 403 Y N 0.055 120.366 120.300 0.017 0.000 2.145 403 Y HA -0.274 4.275 4.550 -0.001 0.000 0.286 403 Y C 2.593 178.578 175.900 0.142 0.000 1.145 403 Y CA 1.662 59.809 58.100 0.078 0.000 1.148 403 Y CB -0.726 37.787 38.460 0.088 0.000 0.981 403 Y HN 0.382 nan 8.280 nan 0.000 0.507 404 C N 1.065 120.472 119.300 0.178 0.000 2.429 404 C HA -0.147 4.313 4.460 -0.001 0.000 0.277 404 C C 2.592 177.634 174.990 0.088 0.000 1.262 404 C CA 1.424 60.558 59.018 0.193 0.000 1.733 404 C CB -0.942 26.974 27.740 0.294 0.000 2.010 404 C HN 0.529 nan 8.230 nan 0.000 0.483 405 K N -0.303 120.124 120.400 0.046 0.000 2.147 405 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 405 K C 2.079 178.674 176.600 -0.007 0.000 1.049 405 K CA 1.108 57.409 56.287 0.023 0.000 0.936 405 K CB -0.432 32.072 32.500 0.007 0.000 0.722 405 K HN 0.686 nan 8.250 nan 0.000 0.446 406 H N 1.203 120.204 119.070 -0.115 0.000 2.372 406 H HA -0.034 4.521 4.556 -0.001 0.000 0.301 406 H C 1.917 177.095 175.328 -0.250 0.000 1.065 406 H CA 1.578 57.535 56.048 -0.151 0.000 1.364 406 H CB 0.465 30.146 29.762 -0.135 0.000 1.406 406 H HN -0.050 nan 8.280 nan 0.000 0.521 407 K N -0.209 119.943 120.400 -0.413 0.000 2.211 407 K HA -0.041 4.278 4.320 -0.001 0.000 0.201 407 K C -0.210 175.909 176.600 -0.801 0.000 1.052 407 K CA 0.719 56.571 56.287 -0.725 0.000 0.973 407 K CB 0.223 32.052 32.500 -1.119 0.000 0.766 407 K HN 0.232 nan 8.250 nan 0.000 0.466 408 Y N 0.242 120.436 120.300 -0.177 0.000 2.470 408 Y HA 0.291 4.840 4.550 -0.002 0.000 0.352 408 Y C -2.045 173.813 175.900 -0.071 0.000 0.967 408 Y CA -2.035 56.007 58.100 -0.096 0.000 1.121 408 Y CB 1.320 39.752 38.460 -0.047 0.000 1.149 408 Y HN 0.075 nan 8.280 nan 0.000 0.641 409 P HA -0.200 nan 4.420 nan 0.000 0.220 409 P C 1.095 178.408 177.300 0.022 0.000 1.148 409 P CA 1.444 64.540 63.100 -0.007 0.000 0.803 409 P CB 0.458 32.121 31.700 -0.062 0.000 0.782 410 E N 0.590 120.809 120.200 0.033 0.000 2.511 410 E HA -0.121 4.228 4.350 -0.001 0.000 0.196 410 E C 0.263 176.891 176.600 0.046 0.000 1.066 410 E CA 0.512 56.932 56.400 0.033 0.000 0.871 410 E CB -0.424 29.294 29.700 0.029 0.000 0.863 410 E HN 0.380 nan 8.360 nan 0.000 0.520 411 Q N 1.477 121.318 119.800 0.068 0.000 2.788 411 Q HA 0.219 4.558 4.340 -0.001 0.000 0.261 411 Q C -1.969 174.069 176.000 0.063 0.000 1.029 411 Q CA -1.737 54.099 55.803 0.055 0.000 0.848 411 Q CB 1.554 30.317 28.738 0.043 0.000 1.185 411 Q HN 0.077 nan 8.270 nan 0.000 0.482 412 P HA -0.132 nan 4.420 nan 0.000 0.222 412 P C 0.970 178.316 177.300 0.078 0.000 1.147 412 P CA 1.022 64.159 63.100 0.062 0.000 0.790 412 P CB 0.324 32.051 31.700 0.045 0.000 0.780 413 G N -0.228 108.607 108.800 0.057 0.000 2.985 413 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.209 413 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.209 413 G C 1.721 176.655 174.900 0.056 0.000 1.165 413 G CA -0.174 44.956 45.100 0.051 0.000 0.776 413 G HN 0.212 nan 8.290 nan 0.000 0.541 414 R N -0.483 120.061 120.500 0.073 0.000 2.081 414 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 414 R C 2.057 178.425 176.300 0.114 0.000 1.131 414 R CA 1.260 57.392 56.100 0.053 0.000 0.960 414 R CB -0.387 29.926 30.300 0.021 0.000 0.856 414 R HN 0.324 nan 8.270 nan 0.000 0.436 415 F N 1.047 121.015 119.950 0.030 0.000 2.069 415 F HA -0.153 4.373 4.527 -0.003 0.000 0.298 415 F C 2.094 177.902 175.800 0.013 0.000 1.113 415 F CA 1.616 59.643 58.000 0.044 0.000 1.214 415 F CB -0.747 38.292 39.000 0.065 0.000 0.978 415 F HN 0.096 nan 8.300 nan 0.000 0.474 416 A N 0.181 122.912 122.820 -0.150 0.000 1.902 416 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 416 A C 2.338 179.809 177.584 -0.190 0.000 1.181 416 A CA 1.878 53.764 52.037 -0.252 0.000 0.623 416 A CB -0.926 18.017 19.000 -0.096 0.000 0.818 416 A HN 0.506 nan 8.150 nan 0.000 0.443 417 K N -0.198 120.142 120.400 -0.100 0.000 2.063 417 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 417 K C 1.870 178.413 176.600 -0.095 0.000 1.048 417 K CA 1.520 57.759 56.287 -0.080 0.000 0.928 417 K CB -0.350 32.121 32.500 -0.048 0.000 0.713 417 K HN 0.491 nan 8.250 nan 0.000 0.442 418 L N 0.890 122.056 121.223 -0.095 0.000 1.994 418 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 418 L C 2.454 179.241 176.870 -0.138 0.000 1.071 418 L CA 1.219 56.008 54.840 -0.085 0.000 0.745 418 L CB -0.510 41.536 42.059 -0.022 0.000 0.892 418 L HN 0.232 nan 8.230 nan 0.000 0.431 419 L N -0.451 120.623 121.223 -0.249 0.000 2.131 419 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 419 L C 2.190 178.951 176.870 -0.181 0.000 1.092 419 L CA 1.005 55.689 54.840 -0.260 0.000 0.759 419 L CB -0.367 41.434 42.059 -0.430 0.000 0.903 419 L HN 0.318 nan 8.230 nan 0.000 0.435 420 L N -0.559 120.567 121.223 -0.161 0.000 2.599 420 L HA 0.008 4.347 4.340 -0.001 0.000 0.230 420 L C 2.090 178.904 176.870 -0.094 0.000 1.141 420 L CA -0.064 54.705 54.840 -0.119 0.000 0.877 420 L CB -0.260 41.736 42.059 -0.106 0.000 1.009 420 L HN 0.170 nan 8.230 nan 0.000 0.447 421 R N -0.258 120.185 120.500 -0.094 0.000 2.297 421 R HA 0.130 4.469 4.340 -0.001 0.000 0.197 421 R C 1.912 178.159 176.300 -0.089 0.000 0.943 421 R CA 0.413 56.463 56.100 -0.084 0.000 1.038 421 R CB -0.071 30.183 30.300 -0.077 0.000 0.957 421 R HN 0.405 nan 8.270 nan 0.000 0.484 422 L N 0.759 121.927 121.223 -0.092 0.000 2.093 422 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 422 L C -0.631 176.191 176.870 -0.081 0.000 1.085 422 L CA 1.264 56.051 54.840 -0.087 0.000 0.755 422 L CB -1.450 40.561 42.059 -0.081 0.000 0.904 422 L HN 0.048 nan 8.230 nan 0.000 0.435 423 P HA -0.137 nan 4.420 nan 0.000 0.216 423 P C 1.564 178.824 177.300 -0.067 0.000 1.153 423 P CA 1.627 64.687 63.100 -0.065 0.000 0.848 423 P CB 0.037 31.701 31.700 -0.060 0.000 0.787 424 A N -0.506 122.272 122.820 -0.071 0.000 1.902 424 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 424 A C 2.150 179.682 177.584 -0.088 0.000 1.181 424 A CA 1.511 53.504 52.037 -0.072 0.000 0.623 424 A CB -1.700 17.258 19.000 -0.070 0.000 0.818 424 A HN 0.145 nan 8.150 nan 0.000 0.443 425 L N -0.246 120.915 121.223 -0.103 0.000 2.012 425 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 425 L C 2.429 179.222 176.870 -0.130 0.000 1.073 425 L CA 2.550 57.312 54.840 -0.131 0.000 0.748 425 L CB -0.646 41.328 42.059 -0.141 0.000 0.891 425 L HN 0.427 nan 8.230 nan 0.000 0.431 426 R N -0.061 120.376 120.500 -0.105 0.000 2.083 426 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 426 R C 2.484 178.732 176.300 -0.086 0.000 1.137 426 R CA 2.160 58.203 56.100 -0.095 0.000 0.951 426 R CB -0.987 29.270 30.300 -0.071 0.000 0.851 426 R HN 0.686 nan 8.270 nan 0.000 0.434 427 S N -0.174 115.483 115.700 -0.071 0.000 2.368 427 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 427 S C 2.199 176.764 174.600 -0.058 0.000 1.029 427 S CA 1.413 59.581 58.200 -0.055 0.000 0.988 427 S CB -0.603 62.571 63.200 -0.043 0.000 0.838 427 S HN 0.378 nan 8.310 nan 0.000 0.462 428 I N 2.417 122.942 120.570 -0.076 0.000 2.252 428 I HA -0.062 4.107 4.170 -0.001 0.000 0.245 428 I C 2.929 178.984 176.117 -0.103 0.000 1.102 428 I CA 1.095 62.347 61.300 -0.081 0.000 1.385 428 I CB -1.141 36.801 38.000 -0.096 0.000 1.064 428 I HN 0.478 nan 8.210 nan 0.000 0.414 429 G N 1.315 110.030 108.800 -0.142 0.000 2.446 429 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 429 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 429 G C 1.715 176.524 174.900 -0.151 0.000 1.168 429 G CA 0.653 45.636 45.100 -0.195 0.000 0.771 429 G HN 0.267 nan 8.290 nan 0.000 0.551 430 L N -0.149 121.019 121.223 -0.092 0.000 2.056 430 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 430 L C 2.774 179.646 176.870 0.003 0.000 1.078 430 L CA 1.395 56.211 54.840 -0.040 0.000 0.749 430 L CB -0.275 41.770 42.059 -0.024 0.000 0.901 430 L HN 0.143 nan 8.230 nan 0.000 0.433 431 K N -0.083 120.321 120.400 0.007 0.000 2.097 431 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 431 K C 2.086 178.759 176.600 0.121 0.000 1.049 431 K CA 1.575 57.907 56.287 0.074 0.000 0.933 431 K CB -0.746 31.790 32.500 0.061 0.000 0.717 431 K HN 0.263 nan 8.250 nan 0.000 0.442 432 C N 0.202 119.501 119.300 -0.002 0.000 2.413 432 C HA -0.055 4.404 4.460 -0.001 0.000 0.276 432 C C 2.538 177.523 174.990 -0.008 0.000 1.236 432 C CA 0.713 59.709 59.018 -0.037 0.000 1.735 432 C CB -0.977 26.710 27.740 -0.088 0.000 2.031 432 C HN 0.485 nan 8.230 nan 0.000 0.474 433 L N 0.435 121.639 121.223 -0.033 0.000 2.042 433 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 433 L C 2.670 179.611 176.870 0.117 0.000 1.076 433 L CA 1.698 56.531 54.840 -0.011 0.000 0.749 433 L CB -0.810 41.287 42.059 0.064 0.000 0.893 433 L HN 0.488 nan 8.230 nan 0.000 0.432 434 E N -0.896 119.404 120.200 0.166 0.000 2.058 434 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 434 E C 2.116 178.735 176.600 0.032 0.000 0.997 434 E CA 1.290 57.785 56.400 0.157 0.000 0.801 434 E CB -0.191 29.548 29.700 0.065 0.000 0.746 434 E HN 0.593 nan 8.360 nan 0.000 0.450 435 H N 0.475 119.447 119.070 -0.163 0.000 2.290 435 H HA -0.121 4.434 4.556 -0.002 0.000 0.298 435 H C 2.475 177.272 175.328 -0.886 0.000 1.087 435 H CA 1.241 56.995 56.048 -0.490 0.000 1.291 435 H CB -0.152 29.360 29.762 -0.416 0.000 1.369 435 H HN 0.144 nan 8.280 nan 0.000 0.492 436 L N -0.144 120.850 121.223 -0.382 0.000 2.042 436 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 436 L C 2.532 179.287 176.870 -0.192 0.000 1.076 436 L CA 1.227 55.899 54.840 -0.280 0.000 0.749 436 L CB -0.621 41.361 42.059 -0.128 0.000 0.893 436 L HN 0.149 nan 8.230 nan 0.000 0.432 437 F N -1.156 118.782 119.950 -0.020 0.000 2.161 437 F HA -0.293 4.232 4.527 -0.003 0.000 0.300 437 F C 2.381 178.204 175.800 0.038 0.000 1.089 437 F CA 1.314 59.332 58.000 0.029 0.000 1.282 437 F CB -0.352 38.672 39.000 0.041 0.000 1.010 437 F HN -0.011 nan 8.300 nan 0.000 0.485 438 F N 0.176 120.126 119.950 0.000 0.000 2.146 438 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 438 F C 2.025 177.888 175.800 0.105 0.000 1.096 438 F CA 1.291 59.281 58.000 -0.018 0.000 1.275 438 F CB -0.875 38.044 39.000 -0.135 0.000 1.008 438 F HN -0.086 nan 8.300 nan 0.000 0.480 439 F N 0.486 120.463 119.950 0.045 0.000 2.126 439 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 439 F C 2.608 178.350 175.800 -0.097 0.000 1.096 439 F CA 1.252 59.215 58.000 -0.061 0.000 1.255 439 F CB -0.640 38.391 39.000 0.052 0.000 0.997 439 F HN -0.084 nan 8.300 nan 0.000 0.479 440 K N 0.957 121.448 120.400 0.152 0.000 2.057 440 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 440 K C 2.092 178.711 176.600 0.033 0.000 1.049 440 K CA 1.330 57.674 56.287 0.094 0.000 0.931 440 K CB -0.338 32.235 32.500 0.122 0.000 0.714 440 K HN 0.204 nan 8.250 nan 0.000 0.440 441 L N 1.361 122.582 121.223 -0.003 0.000 1.994 441 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 441 L C 2.139 178.921 176.870 -0.146 0.000 1.071 441 L CA 1.454 56.262 54.840 -0.053 0.000 0.745 441 L CB -0.373 41.670 42.059 -0.027 0.000 0.892 441 L HN 0.199 nan 8.230 nan 0.000 0.431 442 I N 0.243 120.612 120.570 -0.335 0.000 2.179 442 I HA -0.126 4.043 4.170 -0.001 0.000 0.242 442 I C 1.936 177.974 176.117 -0.132 0.000 1.088 442 I CA 1.612 62.733 61.300 -0.299 0.000 1.357 442 I CB -1.777 35.938 38.000 -0.476 0.000 1.051 442 I HN 0.599 nan 8.210 nan 0.000 0.409 443 G N 1.217 109.964 108.800 -0.088 0.000 2.132 443 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.234 443 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.234 443 G C 0.446 175.327 174.900 -0.032 0.000 0.989 443 G CA 0.697 45.775 45.100 -0.036 0.000 0.676 443 G HN 0.473 nan 8.290 nan 0.000 0.522 444 D N 0.094 120.466 120.400 -0.046 0.000 2.197 444 D HA 0.086 4.726 4.640 -0.001 0.000 0.212 444 D C 1.172 177.441 176.300 -0.051 0.000 0.963 444 D CA 1.336 55.309 54.000 -0.045 0.000 0.864 444 D CB -0.819 39.950 40.800 -0.051 0.000 1.009 444 D HN 0.329 nan 8.370 nan 0.000 0.479 445 T N 3.288 117.801 114.554 -0.068 0.000 2.851 445 T HA 0.321 4.670 4.350 -0.001 0.000 0.298 445 T C -2.290 172.394 174.700 -0.027 0.000 0.977 445 T CA -1.034 61.014 62.100 -0.087 0.000 1.126 445 T CB 1.285 70.043 68.868 -0.183 0.000 0.916 445 T HN 0.129 nan 8.240 nan 0.000 0.529 446 P HA 0.268 nan 4.420 nan 0.000 0.271 446 P C -0.922 176.392 177.300 0.023 0.000 1.220 446 P CA -0.395 62.707 63.100 0.003 0.000 0.768 446 P CB 0.523 32.223 31.700 -0.001 0.000 0.848 447 I N 3.256 123.849 120.570 0.038 0.000 2.382 447 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 447 I C 0.620 176.764 176.117 0.046 0.000 1.002 447 I CA -0.684 60.646 61.300 0.051 0.000 1.135 447 I CB 1.049 39.086 38.000 0.061 0.000 1.288 447 I HN 0.218 nan 8.210 nan 0.000 0.448 448 D N 3.399 123.832 120.400 0.056 0.000 2.377 448 D HA 0.122 4.762 4.640 -0.001 0.000 0.245 448 D C 1.536 177.886 176.300 0.082 0.000 1.196 448 D CA 0.077 54.121 54.000 0.074 0.000 0.962 448 D CB 1.131 41.991 40.800 0.101 0.000 1.127 448 D HN 0.627 nan 8.370 nan 0.000 0.471 449 T N -2.165 112.451 114.554 0.103 0.000 2.746 449 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 449 T C 1.958 176.720 174.700 0.103 0.000 1.039 449 T CA 0.871 63.022 62.100 0.085 0.000 1.142 449 T CB -0.548 68.365 68.868 0.074 0.000 0.866 449 T HN 0.449 nan 8.240 nan 0.000 0.444 450 F N 0.551 120.455 119.950 -0.077 0.000 2.128 450 F HA 0.093 4.618 4.527 -0.003 0.000 0.295 450 F C 2.235 177.849 175.800 -0.310 0.000 1.100 450 F CA 0.193 58.045 58.000 -0.248 0.000 1.260 450 F CB -0.028 38.690 39.000 -0.469 0.000 1.009 450 F HN 0.118 nan 8.300 nan 0.000 0.476 451 L N 0.603 121.769 121.223 -0.094 0.000 2.012 451 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 451 L C 2.365 179.122 176.870 -0.188 0.000 1.073 451 L CA 1.791 56.471 54.840 -0.267 0.000 0.748 451 L CB -0.815 41.175 42.059 -0.114 0.000 0.891 451 L HN 0.239 nan 8.230 nan 0.000 0.431 452 M N -0.182 119.384 119.600 -0.056 0.000 2.073 452 M HA -0.278 4.201 4.480 -0.001 0.000 0.258 452 M C 2.265 178.550 176.300 -0.024 0.000 1.070 452 M CA 2.196 57.484 55.300 -0.021 0.000 1.103 452 M CB -0.614 31.997 32.600 0.018 0.000 1.321 452 M HN 0.463 nan 8.290 nan 0.000 0.405 453 E N -0.867 119.329 120.200 -0.008 0.000 2.085 453 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 453 E C 1.820 178.394 176.600 -0.043 0.000 0.994 453 E CA 1.564 57.967 56.400 0.005 0.000 0.801 453 E CB -0.017 29.710 29.700 0.046 0.000 0.743 453 E HN 0.418 nan 8.360 nan 0.000 0.453 454 M N 0.194 119.674 119.600 -0.199 0.000 2.279 454 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 454 M C 2.042 178.294 176.300 -0.081 0.000 1.062 454 M CA 1.100 56.186 55.300 -0.356 0.000 1.099 454 M CB -0.502 31.390 32.600 -1.179 0.000 1.394 454 M HN 0.226 nan 8.290 nan 0.000 0.426 455 L N -0.775 120.408 121.223 -0.066 0.000 2.599 455 L HA 0.022 4.361 4.340 -0.001 0.000 0.230 455 L C 0.635 177.642 176.870 0.228 0.000 1.141 455 L CA -0.149 54.706 54.840 0.025 0.000 0.877 455 L CB -0.292 41.691 42.059 -0.127 0.000 1.009 455 L HN 0.246 nan 8.230 nan 0.000 0.447 456 E N 0.729 121.013 120.200 0.140 0.000 2.390 456 E HA 0.312 4.661 4.350 -0.001 0.000 0.261 456 E C 0.324 177.020 176.600 0.160 0.000 1.076 456 E CA -0.365 56.118 56.400 0.138 0.000 0.905 456 E CB 0.921 30.669 29.700 0.081 0.000 0.984 456 E HN 0.202 nan 8.360 nan 0.000 0.427 457 A N 3.389 126.284 122.820 0.124 0.000 2.466 457 A HA 0.239 4.558 4.320 -0.001 0.000 0.238 457 A C -1.856 175.778 177.584 0.084 0.000 1.074 457 A CA -1.034 51.061 52.037 0.097 0.000 0.774 457 A CB -0.494 18.542 19.000 0.060 0.000 1.015 457 A HN 0.396 nan 8.150 nan 0.000 0.498 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.142 63.100 0.070 0.000 0.800 458 P CB 0.000 31.743 31.700 0.071 0.000 0.726