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 3kwy_1_A DATA FIRST_RESID 229 DATA SEQUENCE DMPVERILEA ELAVEPXXXX 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 FKLIGDXXID 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 0.000 176.392 176.300 0.153 0.000 2.045 229 D CA 0.000 54.069 54.000 0.115 0.000 0.868 229 D CB 0.000 40.854 40.800 0.090 0.000 0.688 230 M N 4.075 123.713 119.600 0.064 0.000 2.067 230 M HA 0.434 4.914 4.480 -0.001 0.000 0.214 230 M C -2.787 173.524 176.300 0.019 0.000 0.891 230 M CA -1.651 53.679 55.300 0.050 0.000 0.697 230 M CB 1.640 34.274 32.600 0.056 0.000 1.616 230 M HN -0.028 nan 8.290 nan 0.000 0.354 231 P HA 0.167 nan 4.420 nan 0.000 0.282 231 P C 1.124 178.411 177.300 -0.021 0.000 1.262 231 P CA -0.454 62.641 63.100 -0.010 0.000 0.773 231 P CB 0.777 32.467 31.700 -0.018 0.000 0.879 232 V N 1.188 121.088 119.914 -0.023 0.000 2.688 232 V HA -0.253 3.867 4.120 -0.001 0.000 0.256 232 V C 1.611 177.660 176.094 -0.075 0.000 1.084 232 V CA 1.651 63.910 62.300 -0.068 0.000 1.103 232 V CB -1.399 30.343 31.823 -0.135 0.000 0.688 232 V HN 0.264 nan 8.190 nan 0.000 0.480 233 E N 0.755 120.930 120.200 -0.042 0.000 2.077 233 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 233 E C 2.444 179.023 176.600 -0.036 0.000 0.989 233 E CA 1.489 57.871 56.400 -0.030 0.000 0.800 233 E CB -0.322 29.371 29.700 -0.012 0.000 0.746 233 E HN 0.560 nan 8.360 nan 0.000 0.452 234 R N 0.135 120.608 120.500 -0.044 0.000 2.075 234 R HA -0.034 4.306 4.340 -0.001 0.000 0.232 234 R C 2.438 178.694 176.300 -0.072 0.000 1.126 234 R CA 0.990 57.054 56.100 -0.059 0.000 0.963 234 R CB -0.535 29.721 30.300 -0.075 0.000 0.858 234 R HN 0.280 nan 8.270 nan 0.000 0.435 235 I N 1.094 121.623 120.570 -0.068 0.000 2.226 235 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 235 I C 2.619 178.724 176.117 -0.020 0.000 1.100 235 I CA 1.034 62.298 61.300 -0.060 0.000 1.374 235 I CB -0.285 37.694 38.000 -0.034 0.000 1.057 235 I HN 0.134 nan 8.210 nan 0.000 0.413 236 L N 0.736 121.938 121.223 -0.035 0.000 1.989 236 L HA -0.273 4.067 4.340 -0.001 0.000 0.211 236 L C 2.559 179.434 176.870 0.009 0.000 1.071 236 L CA 1.918 56.747 54.840 -0.018 0.000 0.749 236 L CB -0.387 41.652 42.059 -0.033 0.000 0.890 236 L HN 0.318 nan 8.230 nan 0.000 0.431 237 E N -0.285 119.911 120.200 -0.006 0.000 2.097 237 E HA -0.281 4.068 4.350 -0.001 0.000 0.196 237 E C 2.129 178.736 176.600 0.011 0.000 1.000 237 E CA 1.365 57.764 56.400 -0.001 0.000 0.804 237 E CB -0.201 29.488 29.700 -0.018 0.000 0.740 237 E HN 0.636 nan 8.360 nan 0.000 0.454 238 A N 1.504 124.316 122.820 -0.013 0.000 1.883 238 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 238 A C 2.030 179.729 177.584 0.193 0.000 1.186 238 A CA 1.432 53.464 52.037 -0.009 0.000 0.624 238 A CB -0.342 18.510 19.000 -0.247 0.000 0.822 238 A HN 0.099 nan 8.150 nan 0.000 0.444 239 E N 0.052 120.376 120.200 0.207 0.000 2.051 239 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 239 E C 2.082 178.747 176.600 0.109 0.000 0.991 239 E CA 1.057 57.569 56.400 0.188 0.000 0.799 239 E CB -0.465 29.294 29.700 0.098 0.000 0.748 239 E HN 0.685 nan 8.360 nan 0.000 0.449 240 L N 0.407 121.676 121.223 0.077 0.000 2.201 240 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 240 L C 2.453 179.358 176.870 0.060 0.000 1.105 240 L CA 0.873 55.748 54.840 0.058 0.000 0.775 240 L CB -0.473 41.612 42.059 0.044 0.000 0.913 240 L HN 0.045 nan 8.230 nan 0.000 0.440 241 A N -0.023 122.838 122.820 0.068 0.000 2.015 241 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 241 A C 2.118 179.748 177.584 0.077 0.000 1.163 241 A CA 1.665 53.740 52.037 0.064 0.000 0.646 241 A CB -0.468 18.566 19.000 0.056 0.000 0.806 241 A HN 0.348 nan 8.150 nan 0.000 0.448 242 V N -3.093 116.881 119.914 0.099 0.000 3.644 242 V HA 0.177 4.296 4.120 -0.001 0.000 0.267 242 V C 0.441 176.571 176.094 0.060 0.000 1.277 242 V CA -0.164 62.192 62.300 0.094 0.000 1.096 242 V CB -0.797 31.106 31.823 0.133 0.000 0.828 242 V HN 0.418 nan 8.190 nan 0.000 0.446 243 E N 3.107 123.338 120.200 0.052 0.000 2.653 243 E HA 0.097 4.447 4.350 -0.001 0.000 0.264 243 E C -1.826 174.795 176.600 0.036 0.000 0.949 243 E CA -0.195 56.229 56.400 0.040 0.000 0.953 243 E CB 0.291 30.017 29.700 0.043 0.000 0.925 243 E HN 0.589 nan 8.360 nan 0.000 0.475 264 P HA -0.058 nan 4.420 nan 0.000 0.218 264 P C 1.705 178.927 177.300 -0.130 0.000 1.148 264 P CA 0.641 63.686 63.100 -0.092 0.000 0.822 264 P CB 0.317 31.945 31.700 -0.119 0.000 0.784 265 V N -0.464 119.346 119.914 -0.174 0.000 2.427 265 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 265 V C 2.303 178.164 176.094 -0.388 0.000 1.051 265 V CA 2.448 64.550 62.300 -0.331 0.000 1.048 265 V CB -1.932 29.610 31.823 -0.469 0.000 0.666 265 V HN 0.185 nan 8.190 nan 0.000 0.456 266 T N 0.617 115.039 114.554 -0.219 0.000 2.684 266 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 266 T C 1.844 176.504 174.700 -0.066 0.000 1.036 266 T CA 1.778 63.832 62.100 -0.077 0.000 1.148 266 T CB -0.411 68.489 68.868 0.052 0.000 0.863 266 T HN 0.484 nan 8.240 nan 0.000 0.436 267 N N 1.159 119.819 118.700 -0.067 0.000 2.120 267 N HA 0.007 4.747 4.740 -0.001 0.000 0.188 267 N C 1.983 177.450 175.510 -0.072 0.000 1.024 267 N CA 0.978 53.997 53.050 -0.052 0.000 0.852 267 N CB -0.409 38.051 38.487 -0.046 0.000 1.003 267 N HN 0.370 nan 8.380 nan 0.000 0.424 268 I N 0.874 121.376 120.570 -0.113 0.000 2.208 268 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 268 I C 2.267 178.329 176.117 -0.091 0.000 1.097 268 I CA 0.911 62.130 61.300 -0.135 0.000 1.363 268 I CB -0.183 37.714 38.000 -0.172 0.000 1.051 268 I HN 0.160 nan 8.210 nan 0.000 0.413 269 C N 0.093 119.334 119.300 -0.099 0.000 2.453 269 C HA -0.149 4.311 4.460 -0.001 0.000 0.277 269 C C 2.819 177.816 174.990 0.011 0.000 1.262 269 C CA 0.677 59.671 59.018 -0.039 0.000 1.718 269 C CB -1.042 26.674 27.740 -0.040 0.000 2.031 269 C HN 0.511 nan 8.230 nan 0.000 0.480 270 Q N 0.845 120.654 119.800 0.015 0.000 2.061 270 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 270 Q C 2.521 178.546 176.000 0.041 0.000 0.984 270 Q CA 1.916 57.742 55.803 0.039 0.000 0.846 270 Q CB -0.403 28.355 28.738 0.032 0.000 0.902 270 Q HN 0.740 nan 8.270 nan 0.000 0.421 271 A N 1.163 123.993 122.820 0.016 0.000 1.908 271 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 271 A C 2.310 179.921 177.584 0.044 0.000 1.181 271 A CA 1.755 53.805 52.037 0.021 0.000 0.627 271 A CB -0.862 18.129 19.000 -0.016 0.000 0.818 271 A HN 0.421 nan 8.150 nan 0.000 0.445 272 A N -0.201 122.642 122.820 0.039 0.000 1.877 272 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 272 A C 1.827 179.416 177.584 0.009 0.000 1.186 272 A CA 2.135 54.206 52.037 0.057 0.000 0.620 272 A CB -0.829 18.225 19.000 0.090 0.000 0.822 272 A HN 0.567 nan 8.150 nan 0.000 0.443 273 D N -0.502 119.910 120.400 0.020 0.000 2.106 273 D HA -0.238 4.401 4.640 -0.001 0.000 0.191 273 D C 2.002 178.408 176.300 0.176 0.000 0.997 273 D CA 1.918 55.943 54.000 0.041 0.000 0.834 273 D CB -0.107 40.767 40.800 0.124 0.000 0.956 273 D HN 0.511 nan 8.370 nan 0.000 0.448 274 K N -0.413 120.117 120.400 0.216 0.000 2.103 274 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 274 K C 1.901 178.658 176.600 0.261 0.000 1.048 274 K CA 1.155 57.615 56.287 0.289 0.000 0.930 274 K CB 0.052 32.640 32.500 0.146 0.000 0.716 274 K HN 0.135 nan 8.250 nan 0.000 0.444 275 Q N 0.632 120.505 119.800 0.121 0.000 2.311 275 Q HA -0.001 4.338 4.340 -0.001 0.000 0.203 275 Q C 2.146 178.144 176.000 -0.004 0.000 0.954 275 Q CA 0.643 56.486 55.803 0.067 0.000 0.885 275 Q CB -0.010 28.753 28.738 0.042 0.000 0.963 275 Q HN 0.414 nan 8.270 nan 0.000 0.471 276 L N -0.597 120.540 121.223 -0.144 0.000 2.079 276 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 276 L C 2.035 178.759 176.870 -0.244 0.000 1.081 276 L CA 1.179 55.734 54.840 -0.474 0.000 0.752 276 L CB -0.529 40.813 42.059 -1.196 0.000 0.896 276 L HN 0.134 nan 8.230 nan 0.000 0.433 277 F N -0.119 119.926 119.950 0.160 0.000 2.102 277 F HA -0.196 4.331 4.527 0.000 0.000 0.298 277 F C 2.702 178.594 175.800 0.153 0.000 1.105 277 F CA 1.647 59.801 58.000 0.256 0.000 1.239 277 F CB -1.206 37.912 39.000 0.197 0.000 0.991 277 F HN -0.033 nan 8.300 nan 0.000 0.474 278 T N 0.773 115.495 114.554 0.279 0.000 2.788 278 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 278 T C 1.997 176.790 174.700 0.155 0.000 1.044 278 T CA 1.224 63.432 62.100 0.180 0.000 1.139 278 T CB -0.595 68.347 68.868 0.123 0.000 0.867 278 T HN 0.085 nan 8.240 nan 0.000 0.454 279 L N 1.424 122.701 121.223 0.090 0.000 2.042 279 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 279 L C 2.427 179.409 176.870 0.187 0.000 1.076 279 L CA 1.516 56.404 54.840 0.081 0.000 0.749 279 L CB -0.724 41.315 42.059 -0.033 0.000 0.893 279 L HN 0.095 nan 8.230 nan 0.000 0.432 280 V N -0.454 119.559 119.914 0.165 0.000 2.295 280 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 280 V C 2.634 178.825 176.094 0.161 0.000 1.049 280 V CA 1.810 64.218 62.300 0.180 0.000 1.024 280 V CB -0.749 31.210 31.823 0.226 0.000 0.648 280 V HN 0.440 nan 8.190 nan 0.000 0.447 281 E N -0.941 119.365 120.200 0.177 0.000 2.077 281 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 281 E C 1.759 178.433 176.600 0.123 0.000 0.989 281 E CA 1.574 58.059 56.400 0.141 0.000 0.800 281 E CB -0.427 29.359 29.700 0.143 0.000 0.746 281 E HN 0.830 nan 8.360 nan 0.000 0.452 282 W N 1.811 123.090 121.300 -0.036 0.000 2.333 282 W HA -0.207 4.452 4.660 -0.002 0.000 0.316 282 W C 2.407 178.833 176.519 -0.156 0.000 1.215 282 W CA 2.631 59.926 57.345 -0.083 0.000 1.278 282 W CB -0.472 28.931 29.460 -0.095 0.000 1.154 282 W HN 0.052 nan 8.180 nan 0.000 0.486 283 A N 0.634 123.342 122.820 -0.187 0.000 1.948 283 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 283 A C 1.933 179.161 177.584 -0.593 0.000 1.177 283 A CA 2.120 53.696 52.037 -0.770 0.000 0.636 283 A CB -0.780 17.772 19.000 -0.747 0.000 0.815 283 A HN 0.453 nan 8.150 nan 0.000 0.449 284 K N -0.952 119.342 120.400 -0.177 0.000 2.365 284 K HA -0.024 4.295 4.320 -0.001 0.000 0.199 284 K C 1.861 178.419 176.600 -0.071 0.000 1.045 284 K CA 0.923 57.224 56.287 0.023 0.000 0.962 284 K CB -0.050 32.496 32.500 0.076 0.000 0.759 284 K HN 0.407 nan 8.250 nan 0.000 0.469 285 R N 0.265 120.636 120.500 -0.215 0.000 2.300 285 R HA 0.129 4.469 4.340 -0.001 0.000 0.199 285 R C 0.238 176.356 176.300 -0.302 0.000 0.920 285 R CA 0.062 56.030 56.100 -0.221 0.000 1.046 285 R CB 0.337 30.514 30.300 -0.206 0.000 0.984 285 R HN 0.003 nan 8.270 nan 0.000 0.493 286 I N 3.098 123.402 120.570 -0.444 0.000 2.396 286 I HA 0.154 4.323 4.170 -0.001 0.000 0.289 286 I C -2.130 173.922 176.117 -0.108 0.000 1.056 286 I CA -3.127 57.940 61.300 -0.390 0.000 1.365 286 I CB 0.639 38.232 38.000 -0.678 0.000 1.407 286 I HN -0.285 nan 8.210 nan 0.000 0.509 287 P HA 0.003 nan 4.420 nan 0.000 0.264 287 P C 0.181 177.444 177.300 -0.061 0.000 1.183 287 P CA 0.705 63.680 63.100 -0.209 0.000 0.763 287 P CB 0.164 31.682 31.700 -0.304 0.000 0.807 288 H N -0.390 118.748 119.070 0.113 0.000 3.882 288 H HA -0.224 4.333 4.556 0.001 0.000 0.165 288 H C 1.048 176.486 175.328 0.185 0.000 0.896 288 H CA 1.230 57.337 56.048 0.098 0.000 1.243 288 H CB -2.146 27.619 29.762 0.005 0.000 0.958 288 H HN 0.476 nan 8.280 nan 0.000 0.400 289 F N 2.026 122.111 119.950 0.225 0.000 2.113 289 F HA -0.077 4.453 4.527 0.005 0.000 0.297 289 F C 2.290 178.156 175.800 0.111 0.000 1.103 289 F CA 1.900 60.029 58.000 0.216 0.000 1.248 289 F CB -0.070 38.966 39.000 0.060 0.000 0.999 289 F HN 0.043 nan 8.300 nan 0.000 0.475 290 S N 0.180 115.950 115.700 0.118 0.000 2.507 290 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 290 S C 1.543 176.121 174.600 -0.037 0.000 0.988 290 S CA 0.960 59.164 58.200 0.007 0.000 0.944 290 S CB -0.327 62.921 63.200 0.081 0.000 0.762 290 S HN 0.440 nan 8.310 nan 0.000 0.526 291 E N 0.839 121.037 120.200 -0.003 0.000 2.385 291 E HA 0.166 4.515 4.350 -0.001 0.000 0.194 291 E C 0.514 177.086 176.600 -0.047 0.000 1.013 291 E CA -0.022 56.376 56.400 -0.002 0.000 0.866 291 E CB -0.253 29.478 29.700 0.052 0.000 0.832 291 E HN 0.472 nan 8.360 nan 0.000 0.500 292 L N 2.745 123.907 121.223 -0.101 0.000 2.483 292 L HA 0.070 4.410 4.340 -0.001 0.000 0.276 292 L C -1.989 174.805 176.870 -0.126 0.000 1.213 292 L CA -1.606 53.159 54.840 -0.125 0.000 0.843 292 L CB -0.205 41.734 42.059 -0.199 0.000 1.107 292 L HN -0.189 nan 8.230 nan 0.000 0.487 293 P HA -0.081 nan 4.420 nan 0.000 0.265 293 P C 0.466 177.719 177.300 -0.078 0.000 1.193 293 P CA -0.203 62.859 63.100 -0.063 0.000 0.765 293 P CB 0.546 32.223 31.700 -0.038 0.000 0.823 294 L N 3.484 124.672 121.223 -0.058 0.000 2.089 294 L HA -0.246 4.093 4.340 -0.001 0.000 0.213 294 L C 1.444 178.298 176.870 -0.027 0.000 1.079 294 L CA 2.134 56.946 54.840 -0.047 0.000 0.758 294 L CB -0.994 41.053 42.059 -0.020 0.000 0.891 294 L HN 0.288 nan 8.230 nan 0.000 0.433 295 D N -0.477 119.914 120.400 -0.014 0.000 2.144 295 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 295 D C 1.774 178.082 176.300 0.014 0.000 0.984 295 D CA 1.327 55.331 54.000 0.007 0.000 0.834 295 D CB -0.153 40.652 40.800 0.009 0.000 0.955 295 D HN 0.461 nan 8.370 nan 0.000 0.465 296 D N 0.548 120.943 120.400 -0.008 0.000 2.123 296 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 296 D C 2.135 178.439 176.300 0.006 0.000 0.976 296 D CA 0.598 54.601 54.000 0.004 0.000 0.831 296 D CB -0.229 40.564 40.800 -0.012 0.000 0.974 296 D HN 0.326 nan 8.370 nan 0.000 0.469 297 Q N 0.390 120.131 119.800 -0.099 0.000 2.096 297 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 297 Q C 2.389 178.482 176.000 0.155 0.000 0.982 297 Q CA 1.021 56.742 55.803 -0.138 0.000 0.850 297 Q CB -0.118 28.421 28.738 -0.331 0.000 0.901 297 Q HN 0.153 nan 8.270 nan 0.000 0.422 298 V N 1.114 121.089 119.914 0.102 0.000 2.255 298 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 298 V C 2.185 178.366 176.094 0.144 0.000 1.051 298 V CA 1.765 64.141 62.300 0.128 0.000 1.018 298 V CB -0.505 31.369 31.823 0.085 0.000 0.641 298 V HN 0.342 nan 8.190 nan 0.000 0.445 299 I N -0.553 120.090 120.570 0.121 0.000 2.163 299 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 299 I C 2.333 178.547 176.117 0.161 0.000 1.085 299 I CA 1.683 63.058 61.300 0.125 0.000 1.347 299 I CB -0.297 37.761 38.000 0.097 0.000 1.044 299 I HN 0.258 nan 8.210 nan 0.000 0.408 300 L N -0.146 121.194 121.223 0.195 0.000 2.083 300 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 300 L C 2.476 179.482 176.870 0.226 0.000 1.083 300 L CA 1.309 56.288 54.840 0.232 0.000 0.752 300 L CB -0.445 41.818 42.059 0.341 0.000 0.899 300 L HN 0.296 nan 8.230 nan 0.000 0.433 301 L N -0.866 120.512 121.223 0.258 0.000 2.072 301 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 301 L C 2.794 179.825 176.870 0.268 0.000 1.079 301 L CA 0.963 55.941 54.840 0.230 0.000 0.752 301 L CB -0.352 41.846 42.059 0.231 0.000 0.906 301 L HN 0.159 nan 8.230 nan 0.000 0.436 302 R N -0.187 120.462 120.500 0.248 0.000 2.120 302 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 302 R C 2.284 178.806 176.300 0.370 0.000 1.123 302 R CA 1.242 57.529 56.100 0.311 0.000 0.975 302 R CB -0.335 30.084 30.300 0.199 0.000 0.866 302 R HN 0.337 nan 8.270 nan 0.000 0.446 303 A N 0.068 123.023 122.820 0.224 0.000 1.970 303 A HA 0.035 4.354 4.320 -0.001 0.000 0.216 303 A C 2.083 179.690 177.584 0.039 0.000 1.170 303 A CA 1.398 53.513 52.037 0.130 0.000 0.645 303 A CB -0.198 18.865 19.000 0.106 0.000 0.816 303 A HN 0.426 nan 8.150 nan 0.000 0.447 304 G N -1.206 107.633 108.800 0.064 0.000 2.921 304 G HA2 0.046 4.006 3.960 -0.001 0.000 0.213 304 G HA3 0.046 4.006 3.960 -0.001 0.000 0.213 304 G C 1.322 176.151 174.900 -0.118 0.000 1.143 304 G CA 0.512 45.589 45.100 -0.039 0.000 0.764 304 G HN 0.731 nan 8.290 nan 0.000 0.542 305 W N 3.323 124.575 121.300 -0.080 0.000 2.321 305 W HA -0.237 4.421 4.660 -0.004 0.000 0.306 305 W C 1.607 178.033 176.519 -0.155 0.000 1.217 305 W CA 1.301 58.564 57.345 -0.137 0.000 1.257 305 W CB -1.025 28.339 29.460 -0.161 0.000 1.145 305 W HN 0.304 nan 8.180 nan 0.000 0.509 306 N N 1.338 119.350 118.700 -1.147 0.000 2.188 306 N HA -0.219 4.520 4.740 -0.001 0.000 0.184 306 N C 1.480 176.679 175.510 -0.518 0.000 1.018 306 N CA 1.805 54.232 53.050 -1.039 0.000 0.858 306 N CB -1.134 36.498 38.487 -1.425 0.000 0.989 306 N HN 0.418 nan 8.380 nan 0.000 0.426 307 E N 0.622 120.560 120.200 -0.438 0.000 2.106 307 E HA 0.022 4.371 4.350 -0.001 0.000 0.192 307 E C 2.189 178.594 176.600 -0.325 0.000 0.984 307 E CA 0.527 56.732 56.400 -0.324 0.000 0.806 307 E CB -0.046 29.506 29.700 -0.246 0.000 0.750 307 E HN 0.312 nan 8.360 nan 0.000 0.458 308 L N 0.674 121.713 121.223 -0.307 0.000 2.046 308 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 308 L C 2.397 179.031 176.870 -0.393 0.000 1.077 308 L CA 0.875 55.501 54.840 -0.358 0.000 0.747 308 L CB -0.311 41.539 42.059 -0.348 0.000 0.896 308 L HN 0.199 nan 8.230 nan 0.000 0.432 309 L N -0.606 120.429 121.223 -0.312 0.000 2.056 309 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 309 L C 2.516 179.023 176.870 -0.605 0.000 1.078 309 L CA 1.354 56.027 54.840 -0.279 0.000 0.749 309 L CB -0.412 41.617 42.059 -0.049 0.000 0.901 309 L HN 0.235 nan 8.230 nan 0.000 0.433 310 I N 0.238 120.371 120.570 -0.729 0.000 2.226 310 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 310 I C 2.840 178.371 176.117 -0.977 0.000 1.100 310 I CA 1.258 61.816 61.300 -1.236 0.000 1.374 310 I CB -0.429 37.197 38.000 -0.624 0.000 1.057 310 I HN 0.185 nan 8.210 nan 0.000 0.413 311 A N 0.105 122.584 122.820 -0.568 0.000 1.908 311 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 311 A C 2.484 179.861 177.584 -0.346 0.000 1.181 311 A CA 2.418 54.222 52.037 -0.389 0.000 0.627 311 A CB -0.799 18.013 19.000 -0.313 0.000 0.818 311 A HN 0.425 nan 8.150 nan 0.000 0.445 312 S N -0.007 115.461 115.700 -0.386 0.000 2.355 312 S HA -0.119 4.350 4.470 -0.001 0.000 0.222 312 S C 1.657 176.189 174.600 -0.114 0.000 1.031 312 S CA 1.620 59.677 58.200 -0.240 0.000 0.993 312 S CB -0.667 62.391 63.200 -0.237 0.000 0.859 312 S HN 0.858 nan 8.310 nan 0.000 0.453 313 F N 2.158 122.050 119.950 -0.095 0.000 2.325 313 F HA 0.200 4.726 4.527 -0.000 0.000 0.299 313 F C 2.076 177.824 175.800 -0.087 0.000 1.090 313 F CA 0.344 58.292 58.000 -0.086 0.000 1.392 313 F CB -1.287 37.657 39.000 -0.094 0.000 1.053 313 F HN -0.007 nan 8.300 nan 0.000 0.521 314 S N -0.035 115.658 115.700 -0.012 0.000 2.356 314 S HA -0.226 4.243 4.470 -0.001 0.000 0.223 314 S C 2.056 176.663 174.600 0.012 0.000 1.032 314 S CA 1.384 59.587 58.200 0.004 0.000 1.005 314 S CB -0.853 62.276 63.200 -0.118 0.000 0.867 314 S HN 0.627 nan 8.310 nan 0.000 0.449 315 H N 1.416 120.437 119.070 -0.081 0.000 2.389 315 H HA 0.093 4.649 4.556 -0.000 0.000 0.299 315 H C 2.395 177.710 175.328 -0.022 0.000 1.081 315 H CA 1.235 57.250 56.048 -0.054 0.000 1.345 315 H CB -0.102 29.618 29.762 -0.071 0.000 1.393 315 H HN 0.227 nan 8.280 nan 0.000 0.520 316 R N 0.171 120.712 120.500 0.068 0.000 2.159 316 R HA -0.063 4.277 4.340 -0.001 0.000 0.237 316 R C 1.479 177.770 176.300 -0.015 0.000 1.131 316 R CA 1.370 57.489 56.100 0.032 0.000 0.982 316 R CB 0.123 30.457 30.300 0.057 0.000 0.868 316 R HN 0.124 nan 8.270 nan 0.000 0.453 317 S N 0.366 116.058 115.700 -0.013 0.000 2.577 317 S HA 0.057 4.526 4.470 -0.001 0.000 0.219 317 S C 1.456 176.038 174.600 -0.030 0.000 0.962 317 S CA -0.063 58.135 58.200 -0.003 0.000 0.921 317 S CB 0.099 63.307 63.200 0.014 0.000 0.789 317 S HN 0.442 nan 8.310 nan 0.000 0.497 318 I N -0.764 119.750 120.570 -0.094 0.000 2.493 318 I HA 0.061 4.231 4.170 -0.001 0.000 0.254 318 I C 1.825 177.909 176.117 -0.056 0.000 1.160 318 I CA 1.043 62.282 61.300 -0.103 0.000 1.445 318 I CB -0.316 37.566 38.000 -0.196 0.000 1.086 318 I HN 0.197 nan 8.210 nan 0.000 0.433 319 A N 1.083 123.883 122.820 -0.033 0.000 2.337 319 A HA 0.466 4.785 4.320 -0.001 0.000 0.227 319 A C 0.696 178.295 177.584 0.025 0.000 1.259 319 A CA -0.092 51.942 52.037 -0.004 0.000 0.870 319 A CB -0.436 18.566 19.000 0.003 0.000 0.927 319 A HN 0.221 nan 8.150 nan 0.000 0.497 320 V N 0.809 120.746 119.914 0.038 0.000 2.427 320 V HA 0.213 4.333 4.120 -0.001 0.000 0.286 320 V C 0.306 176.435 176.094 0.058 0.000 1.034 320 V CA -0.804 61.541 62.300 0.075 0.000 0.893 320 V CB 1.496 33.397 31.823 0.130 0.000 0.982 320 V HN 0.395 nan 8.190 nan 0.000 0.452 321 K N 3.576 124.016 120.400 0.067 0.000 2.276 321 K HA 0.154 4.473 4.320 -0.001 0.000 0.285 321 K C -0.164 176.498 176.600 0.102 0.000 1.062 321 K CA -0.197 56.132 56.287 0.069 0.000 0.918 321 K CB 0.211 32.750 32.500 0.066 0.000 1.055 321 K HN 0.810 nan 8.250 nan 0.000 0.477 322 D N 1.858 122.285 120.400 0.044 0.000 2.751 322 D HA -0.191 4.448 4.640 -0.001 0.000 0.233 322 D C -0.065 176.192 176.300 -0.072 0.000 1.149 322 D CA 1.515 55.494 54.000 -0.035 0.000 0.682 322 D CB -0.999 39.756 40.800 -0.074 0.000 1.068 322 D HN 0.828 nan 8.370 nan 0.000 0.429 323 G N -1.239 107.610 108.800 0.081 0.000 2.600 323 G HA2 0.673 4.633 3.960 -0.001 0.000 0.293 323 G HA3 0.673 4.633 3.960 -0.001 0.000 0.293 323 G C -1.298 173.686 174.900 0.139 0.000 1.408 323 G CA -0.835 44.390 45.100 0.208 0.000 0.782 323 G HN 0.106 nan 8.290 nan 0.000 0.482 324 I N 0.103 120.786 120.570 0.188 0.000 2.498 324 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 324 I C -0.984 175.143 176.117 0.017 0.000 1.032 324 I CA -0.800 60.515 61.300 0.025 0.000 1.073 324 I CB 2.332 40.225 38.000 -0.179 0.000 1.251 324 I HN 0.348 nan 8.210 nan 0.000 0.426 325 L N 7.874 129.075 121.223 -0.037 0.000 2.283 325 L HA 0.448 4.788 4.340 -0.001 0.000 0.287 325 L C -0.624 176.173 176.870 -0.122 0.000 1.073 325 L CA 0.161 54.899 54.840 -0.169 0.000 0.822 325 L CB 0.190 42.131 42.059 -0.196 0.000 1.186 325 L HN 0.410 nan 8.230 nan 0.000 0.436 326 L N 4.662 125.797 121.223 -0.148 0.000 2.418 326 L HA 0.348 4.687 4.340 -0.001 0.000 0.265 326 L C 1.643 178.472 176.870 -0.068 0.000 1.143 326 L CA -0.105 54.673 54.840 -0.104 0.000 0.809 326 L CB 0.850 42.845 42.059 -0.107 0.000 1.124 326 L HN 0.785 nan 8.230 nan 0.000 0.456 327 A N 0.497 123.304 122.820 -0.022 0.000 2.125 327 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 327 A C 1.940 179.518 177.584 -0.011 0.000 1.156 327 A CA 1.678 53.712 52.037 -0.004 0.000 0.671 327 A CB -0.847 18.167 19.000 0.024 0.000 0.794 327 A HN 0.907 nan 8.150 nan 0.000 0.459 328 T N -4.370 110.172 114.554 -0.020 0.000 3.118 328 T HA 0.355 4.705 4.350 -0.001 0.000 0.260 328 T C 1.485 176.171 174.700 -0.024 0.000 1.139 328 T CA 1.120 63.212 62.100 -0.014 0.000 1.085 328 T CB -0.046 68.815 68.868 -0.011 0.000 0.934 328 T HN 1.580 nan 8.240 nan 0.000 0.518 329 G N 0.613 109.382 108.800 -0.051 0.000 2.194 329 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.236 329 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.236 329 G C -0.165 174.682 174.900 -0.088 0.000 0.987 329 G CA -0.036 45.025 45.100 -0.064 0.000 0.635 329 G HN 0.742 nan 8.290 nan 0.000 0.520 330 L N 3.114 124.293 121.223 -0.074 0.000 2.305 330 L HA 0.583 4.922 4.340 -0.001 0.000 0.281 330 L C 0.386 177.204 176.870 -0.086 0.000 1.085 330 L CA -0.918 53.903 54.840 -0.032 0.000 0.813 330 L CB 0.322 42.377 42.059 -0.006 0.000 1.157 330 L HN 0.273 nan 8.230 nan 0.000 0.436 331 H N 4.854 123.935 119.070 0.018 0.000 2.562 331 H HA 0.338 4.894 4.556 -0.001 0.000 0.314 331 H C -0.804 174.553 175.328 0.048 0.000 1.079 331 H CA -0.668 55.402 56.048 0.038 0.000 1.349 331 H CB 1.422 31.214 29.762 0.050 0.000 1.432 331 H HN 0.392 nan 8.280 nan 0.000 0.479 332 V N 4.241 124.261 119.914 0.178 0.000 2.347 332 V HA 0.044 4.164 4.120 -0.001 0.000 0.280 332 V C 0.163 176.384 176.094 0.212 0.000 1.021 332 V CA -0.600 61.782 62.300 0.137 0.000 0.847 332 V CB 0.948 32.825 31.823 0.089 0.000 0.990 332 V HN 0.742 nan 8.190 nan 0.000 0.444 333 H N 3.890 122.964 119.070 0.006 0.000 2.482 333 H HA 0.399 4.955 4.556 -0.001 0.000 0.344 333 H C 1.388 176.583 175.328 -0.222 0.000 1.151 333 H CA -0.258 55.791 56.048 0.001 0.000 1.300 333 H CB 0.939 30.695 29.762 -0.010 0.000 1.494 333 H HN 0.540 nan 8.280 nan 0.000 0.542 334 R N 1.340 121.432 120.500 -0.681 0.000 2.227 334 R HA -0.308 4.031 4.340 -0.001 0.000 0.246 334 R C 1.497 177.636 176.300 -0.269 0.000 1.119 334 R CA 2.481 58.284 56.100 -0.495 0.000 0.930 334 R CB -0.418 29.611 30.300 -0.452 0.000 0.912 334 R HN 0.717 nan 8.270 nan 0.000 0.435 335 N N -0.156 118.575 118.700 0.052 0.000 2.166 335 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 335 N C 1.746 177.273 175.510 0.028 0.000 1.019 335 N CA 1.399 54.513 53.050 0.106 0.000 0.856 335 N CB -0.515 38.083 38.487 0.185 0.000 0.993 335 N HN 0.163 nan 8.380 nan 0.000 0.426 336 S N 0.427 116.112 115.700 -0.026 0.000 2.368 336 S HA -0.010 4.460 4.470 -0.001 0.000 0.225 336 S C 1.954 176.434 174.600 -0.200 0.000 1.030 336 S CA 1.211 59.353 58.200 -0.096 0.000 0.999 336 S CB -0.205 62.944 63.200 -0.085 0.000 0.844 336 S HN 0.399 nan 8.310 nan 0.000 0.459 337 A N 0.338 122.908 122.820 -0.417 0.000 1.898 337 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 337 A C 1.912 179.363 177.584 -0.223 0.000 1.181 337 A CA 1.981 53.732 52.037 -0.477 0.000 0.620 337 A CB -1.351 16.986 19.000 -1.105 0.000 0.819 337 A HN 0.797 nan 8.150 nan 0.000 0.442 338 H N 1.289 120.221 119.070 -0.230 0.000 2.319 338 H HA -0.128 4.427 4.556 -0.001 0.000 0.297 338 H C 2.100 177.384 175.328 -0.073 0.000 1.097 338 H CA 2.316 58.298 56.048 -0.111 0.000 1.285 338 H CB -0.082 29.634 29.762 -0.077 0.000 1.368 338 H HN 0.496 nan 8.280 nan 0.000 0.495 339 S N -0.746 114.905 115.700 -0.082 0.000 2.603 339 S HA 0.175 4.645 4.470 -0.001 0.000 0.220 339 S C 1.825 176.364 174.600 -0.103 0.000 0.967 339 S CA 0.280 58.417 58.200 -0.104 0.000 0.920 339 S CB 0.269 63.462 63.200 -0.012 0.000 0.773 339 S HN 0.563 nan 8.310 nan 0.000 0.529 340 A N 0.856 123.610 122.820 -0.110 0.000 2.308 340 A HA 0.628 4.947 4.320 -0.001 0.000 0.217 340 A C 1.679 179.226 177.584 -0.060 0.000 1.216 340 A CA 0.261 52.254 52.037 -0.074 0.000 0.864 340 A CB -0.761 18.191 19.000 -0.080 0.000 0.902 340 A HN 1.183 nan 8.150 nan 0.000 0.499 341 G N -1.147 107.585 108.800 -0.113 0.000 2.159 341 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.256 341 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.256 341 G C 0.752 175.630 174.900 -0.037 0.000 0.977 341 G CA 0.797 45.848 45.100 -0.081 0.000 0.652 341 G HN 1.660 nan 8.290 nan 0.000 0.531 342 V N -1.786 118.088 119.914 -0.066 0.000 3.043 342 V HA 0.709 4.829 4.120 -0.001 0.000 0.357 342 V C 1.837 177.916 176.094 -0.025 0.000 1.372 342 V CA 1.067 63.327 62.300 -0.066 0.000 1.214 342 V CB 0.039 31.788 31.823 -0.124 0.000 1.224 342 V HN 0.762 nan 8.190 nan 0.000 0.507 343 G N 0.978 109.777 108.800 -0.002 0.000 2.422 343 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.218 343 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.218 343 G C 1.553 176.534 174.900 0.135 0.000 1.146 343 G CA 1.210 46.366 45.100 0.094 0.000 0.769 343 G HN 0.844 nan 8.290 nan 0.000 0.547 344 A N 0.922 123.803 122.820 0.103 0.000 1.851 344 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 344 A C 2.358 179.992 177.584 0.083 0.000 1.195 344 A CA 1.747 53.839 52.037 0.091 0.000 0.622 344 A CB -0.567 18.483 19.000 0.083 0.000 0.831 344 A HN 0.379 nan 8.150 nan 0.000 0.444 345 I N -1.668 118.938 120.570 0.061 0.000 2.264 345 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 345 I C 2.109 178.256 176.117 0.050 0.000 1.111 345 I CA 1.143 62.459 61.300 0.028 0.000 1.382 345 I CB -0.608 37.345 38.000 -0.078 0.000 1.060 345 I HN 0.380 nan 8.210 nan 0.000 0.418 346 F N 1.252 121.160 119.950 -0.070 0.000 2.095 346 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 346 F C 2.270 178.046 175.800 -0.040 0.000 1.104 346 F CA 2.150 60.112 58.000 -0.062 0.000 1.232 346 F CB -0.371 38.583 39.000 -0.076 0.000 0.987 346 F HN 0.133 nan 8.300 nan 0.000 0.475 347 D N -0.308 120.204 120.400 0.187 0.000 2.144 347 D HA -0.139 4.501 4.640 -0.001 0.000 0.199 347 D C 2.408 178.712 176.300 0.006 0.000 0.984 347 D CA 1.032 55.085 54.000 0.088 0.000 0.834 347 D CB -0.259 40.592 40.800 0.085 0.000 0.955 347 D HN 0.302 nan 8.370 nan 0.000 0.465 348 R N 0.289 120.791 120.500 0.003 0.000 2.070 348 R HA -0.080 4.259 4.340 -0.001 0.000 0.233 348 R C 2.416 178.683 176.300 -0.055 0.000 1.137 348 R CA 0.794 56.883 56.100 -0.020 0.000 0.945 348 R CB -0.697 29.598 30.300 -0.009 0.000 0.845 348 R HN 0.100 nan 8.270 nan 0.000 0.430 349 V N 2.014 121.876 119.914 -0.086 0.000 2.282 349 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 349 V C 2.454 178.470 176.094 -0.130 0.000 1.057 349 V CA 1.829 64.059 62.300 -0.117 0.000 1.032 349 V CB -0.500 31.238 31.823 -0.143 0.000 0.645 349 V HN 0.296 nan 8.190 nan 0.000 0.447 350 L N 0.255 121.381 121.223 -0.162 0.000 2.017 350 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 350 L C 2.734 179.564 176.870 -0.068 0.000 1.073 350 L CA 2.296 57.064 54.840 -0.120 0.000 0.745 350 L CB -1.031 40.972 42.059 -0.093 0.000 0.894 350 L HN 0.622 nan 8.230 nan 0.000 0.432 351 T N -4.099 110.425 114.554 -0.051 0.000 2.976 351 T HA -0.050 4.300 4.350 -0.001 0.000 0.257 351 T C 1.572 176.248 174.700 -0.040 0.000 1.051 351 T CA 0.563 62.641 62.100 -0.036 0.000 1.141 351 T CB -0.069 68.785 68.868 -0.023 0.000 0.881 351 T HN 0.314 nan 8.240 nan 0.000 0.461 352 E N 0.500 120.672 120.200 -0.046 0.000 2.318 352 E HA 0.267 4.617 4.350 -0.001 0.000 0.193 352 E C 1.747 178.313 176.600 -0.056 0.000 0.998 352 E CA 0.393 56.764 56.400 -0.048 0.000 0.859 352 E CB 0.149 29.821 29.700 -0.047 0.000 0.812 352 E HN 0.475 nan 8.360 nan 0.000 0.492 353 L N -0.944 120.240 121.223 -0.065 0.000 2.675 353 L HA 0.072 4.412 4.340 -0.001 0.000 0.178 353 L C 2.164 178.998 176.870 -0.059 0.000 1.135 353 L CA 0.079 54.878 54.840 -0.069 0.000 0.855 353 L CB -0.358 41.646 42.059 -0.092 0.000 1.235 353 L HN -0.079 nan 8.230 nan 0.000 0.499 354 V N 0.149 120.024 119.914 -0.065 0.000 2.233 354 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 354 V C 2.618 178.681 176.094 -0.052 0.000 1.050 354 V CA 2.423 64.688 62.300 -0.059 0.000 1.010 354 V CB -0.512 31.270 31.823 -0.067 0.000 0.637 354 V HN 0.362 nan 8.190 nan 0.000 0.444 355 S N -0.653 115.019 115.700 -0.047 0.000 2.399 355 S HA -0.197 4.272 4.470 -0.001 0.000 0.231 355 S C 1.896 176.475 174.600 -0.036 0.000 1.022 355 S CA 1.444 59.621 58.200 -0.038 0.000 0.983 355 S CB -0.262 62.919 63.200 -0.032 0.000 0.803 355 S HN 0.611 nan 8.310 nan 0.000 0.480 356 K N 0.720 121.097 120.400 -0.038 0.000 2.116 356 K HA 0.140 4.459 4.320 -0.001 0.000 0.203 356 K C 2.098 178.678 176.600 -0.032 0.000 1.052 356 K CA 0.785 57.051 56.287 -0.036 0.000 0.952 356 K CB -0.251 32.226 32.500 -0.039 0.000 0.729 356 K HN 0.338 nan 8.250 nan 0.000 0.446 357 M N 0.660 120.244 119.600 -0.028 0.000 2.149 357 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 357 M C 2.462 178.743 176.300 -0.032 0.000 1.064 357 M CA 1.557 56.852 55.300 -0.010 0.000 1.102 357 M CB -0.223 32.382 32.600 0.009 0.000 1.369 357 M HN 0.113 nan 8.290 nan 0.000 0.408 358 R N 0.563 121.035 120.500 -0.047 0.000 2.062 358 R HA -0.158 4.181 4.340 -0.001 0.000 0.231 358 R C 1.519 177.798 176.300 -0.035 0.000 1.136 358 R CA 2.040 58.111 56.100 -0.049 0.000 0.948 358 R CB -0.224 30.049 30.300 -0.045 0.000 0.845 358 R HN 0.235 nan 8.270 nan 0.000 0.430 359 D N 0.894 121.275 120.400 -0.032 0.000 2.133 359 D HA -0.223 4.417 4.640 -0.001 0.000 0.195 359 D C 1.859 178.138 176.300 -0.035 0.000 0.997 359 D CA 2.027 56.010 54.000 -0.029 0.000 0.840 359 D CB -0.197 40.587 40.800 -0.027 0.000 0.947 359 D HN 0.506 nan 8.370 nan 0.000 0.452 360 M N -0.977 118.597 119.600 -0.043 0.000 2.556 360 M HA 0.116 4.595 4.480 -0.001 0.000 0.245 360 M C -0.338 175.914 176.300 -0.080 0.000 1.128 360 M CA 0.495 55.755 55.300 -0.067 0.000 1.069 360 M CB 0.079 32.634 32.600 -0.076 0.000 1.469 360 M HN -0.219 nan 8.290 nan 0.000 0.494 361 Q N 2.041 121.817 119.800 -0.040 0.000 2.453 361 Q HA -0.137 4.202 4.340 -0.001 0.000 0.330 361 Q C -0.244 175.765 176.000 0.014 0.000 1.417 361 Q CA 0.614 56.412 55.803 -0.009 0.000 0.902 361 Q CB -1.677 27.066 28.738 0.009 0.000 1.154 361 Q HN 0.768 nan 8.270 nan 0.000 0.395 362 M N 2.127 121.754 119.600 0.044 0.000 2.284 362 M HA -0.013 4.466 4.480 -0.001 0.000 0.351 362 M C 0.462 176.925 176.300 0.270 0.000 1.443 362 M CA 0.702 56.071 55.300 0.115 0.000 1.031 362 M CB 0.325 33.009 32.600 0.140 0.000 1.893 362 M HN 0.320 nan 8.290 nan 0.000 0.456 363 D N 4.292 124.832 120.400 0.235 0.000 2.440 363 D HA 0.256 4.896 4.640 -0.001 0.000 0.258 363 D C 0.185 176.539 176.300 0.091 0.000 1.092 363 D CA -0.511 53.646 54.000 0.261 0.000 1.016 363 D CB 0.742 41.732 40.800 0.317 0.000 1.141 363 D HN 0.576 nan 8.370 nan 0.000 0.552 364 K N -0.927 119.509 120.400 0.060 0.000 2.211 364 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 364 K C 1.731 178.277 176.600 -0.089 0.000 1.050 364 K CA 1.184 57.419 56.287 -0.085 0.000 0.945 364 K CB -0.191 32.313 32.500 0.007 0.000 0.732 364 K HN 0.452 nan 8.250 nan 0.000 0.451 365 T N 1.374 115.885 114.554 -0.071 0.000 2.777 365 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 365 T C 1.529 176.128 174.700 -0.168 0.000 1.040 365 T CA 1.227 63.206 62.100 -0.202 0.000 1.141 365 T CB -0.078 68.475 68.868 -0.524 0.000 0.868 365 T HN 0.320 nan 8.240 nan 0.000 0.444 366 E N 0.752 120.916 120.200 -0.059 0.000 2.051 366 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 366 E C 2.170 178.755 176.600 -0.024 0.000 0.991 366 E CA 0.888 57.309 56.400 0.035 0.000 0.799 366 E CB -0.315 29.471 29.700 0.144 0.000 0.748 366 E HN 0.219 nan 8.360 nan 0.000 0.449 367 L N 0.988 122.138 121.223 -0.122 0.000 2.013 367 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 367 L C 2.244 179.049 176.870 -0.108 0.000 1.073 367 L CA 2.407 57.129 54.840 -0.198 0.000 0.753 367 L CB -0.906 40.870 42.059 -0.472 0.000 0.890 367 L HN 0.134 nan 8.230 nan 0.000 0.432 368 G N -1.521 107.243 108.800 -0.060 0.000 2.418 368 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 368 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 368 G C 1.590 176.558 174.900 0.112 0.000 1.158 368 G CA 0.964 46.107 45.100 0.071 0.000 0.771 368 G HN 0.554 nan 8.290 nan 0.000 0.545 369 C N 0.168 119.500 119.300 0.055 0.000 2.432 369 C HA 0.066 4.526 4.460 -0.001 0.000 0.277 369 C C 2.903 177.961 174.990 0.114 0.000 1.249 369 C CA 0.496 59.570 59.018 0.094 0.000 1.725 369 C CB -1.054 26.741 27.740 0.092 0.000 2.028 369 C HN 0.435 nan 8.230 nan 0.000 0.477 370 L N 0.180 121.442 121.223 0.065 0.000 2.046 370 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 370 L C 2.887 179.771 176.870 0.025 0.000 1.077 370 L CA 1.592 56.453 54.840 0.036 0.000 0.747 370 L CB -0.593 41.454 42.059 -0.019 0.000 0.896 370 L HN 0.380 nan 8.230 nan 0.000 0.432 371 R N -0.379 120.127 120.500 0.010 0.000 2.092 371 R HA -0.107 4.232 4.340 -0.001 0.000 0.231 371 R C 2.410 178.813 176.300 0.172 0.000 1.119 371 R CA 1.217 57.312 56.100 -0.008 0.000 0.970 371 R CB -0.425 29.768 30.300 -0.178 0.000 0.864 371 R HN 0.343 nan 8.270 nan 0.000 0.440 372 A N 1.344 124.304 122.820 0.234 0.000 1.898 372 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 372 A C 2.146 179.793 177.584 0.105 0.000 1.181 372 A CA 1.124 53.224 52.037 0.104 0.000 0.620 372 A CB -0.465 18.593 19.000 0.097 0.000 0.819 372 A HN 0.162 nan 8.150 nan 0.000 0.442 373 I N -0.395 120.287 120.570 0.187 0.000 2.151 373 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 373 I C 2.330 178.539 176.117 0.154 0.000 1.080 373 I CA 1.363 62.796 61.300 0.222 0.000 1.339 373 I CB -0.330 37.794 38.000 0.207 0.000 1.039 373 I HN 0.163 nan 8.210 nan 0.000 0.409 374 V N 0.448 120.407 119.914 0.076 0.000 2.427 374 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 374 V C 2.323 178.435 176.094 0.031 0.000 1.051 374 V CA 1.566 63.884 62.300 0.029 0.000 1.048 374 V CB -0.458 31.340 31.823 -0.041 0.000 0.666 374 V HN 0.352 nan 8.190 nan 0.000 0.456 375 L N -0.069 121.154 121.223 -0.000 0.000 1.970 375 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 375 L C 1.267 178.124 176.870 -0.022 0.000 1.071 375 L CA 1.863 56.654 54.840 -0.081 0.000 0.751 375 L CB -0.552 41.335 42.059 -0.287 0.000 0.889 375 L HN 0.284 nan 8.230 nan 0.000 0.432 376 F N 1.029 121.069 119.950 0.149 0.000 2.662 376 F HA 0.117 4.643 4.527 -0.002 0.000 0.365 376 F C 0.544 176.411 175.800 0.113 0.000 1.222 376 F CA -0.546 57.538 58.000 0.141 0.000 1.315 376 F CB -0.826 38.246 39.000 0.120 0.000 1.711 376 F HN 0.176 nan 8.300 nan 0.000 0.651 377 N N 3.897 122.745 118.700 0.248 0.000 2.462 377 N HA 0.166 4.905 4.740 -0.001 0.000 0.242 377 N C -1.711 173.889 175.510 0.151 0.000 1.010 377 N CA -2.655 50.496 53.050 0.168 0.000 0.939 377 N CB 1.104 39.658 38.487 0.112 0.000 1.127 377 N HN 0.023 nan 8.380 nan 0.000 0.509 378 P HA 0.019 nan 4.420 nan 0.000 0.237 378 P C -0.180 177.167 177.300 0.078 0.000 1.178 378 P CA 0.754 63.915 63.100 0.102 0.000 0.766 378 P CB 0.502 32.254 31.700 0.087 0.000 0.876 379 D N -0.505 119.940 120.400 0.075 0.000 2.340 379 D HA 0.033 4.672 4.640 -0.001 0.000 0.220 379 D C 0.261 176.597 176.300 0.059 0.000 1.039 379 D CA 0.361 54.395 54.000 0.058 0.000 0.866 379 D CB 0.054 40.883 40.800 0.048 0.000 0.913 379 D HN 0.119 nan 8.370 nan 0.000 0.523 380 S N 1.949 117.693 115.700 0.073 0.000 2.537 380 S HA 0.039 4.509 4.470 -0.001 0.000 0.286 380 S C 0.600 175.240 174.600 0.066 0.000 1.299 380 S CA -0.262 57.984 58.200 0.076 0.000 1.067 380 S CB 1.010 64.269 63.200 0.098 0.000 0.864 380 S HN -0.009 nan 8.310 nan 0.000 0.494 381 K N 1.785 122.221 120.400 0.061 0.000 2.326 381 K HA 0.334 4.653 4.320 -0.001 0.000 0.275 381 K C 1.384 178.016 176.600 0.053 0.000 1.018 381 K CA 0.551 56.869 56.287 0.052 0.000 0.962 381 K CB 0.315 32.843 32.500 0.048 0.000 0.953 381 K HN 0.978 nan 8.250 nan 0.000 0.475 382 G N 1.325 110.152 108.800 0.044 0.000 2.195 382 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.246 382 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.246 382 G C 0.119 175.041 174.900 0.038 0.000 0.984 382 G CA -0.239 44.885 45.100 0.040 0.000 0.633 382 G HN 0.448 nan 8.290 nan 0.000 0.525 383 L N 1.940 123.189 121.223 0.043 0.000 2.540 383 L HA 0.252 4.591 4.340 -0.001 0.000 0.276 383 L C 2.226 179.112 176.870 0.027 0.000 1.212 383 L CA 0.513 55.377 54.840 0.041 0.000 0.893 383 L CB 1.064 43.153 42.059 0.051 0.000 1.138 383 L HN 0.444 nan 8.230 nan 0.000 0.491 384 S N 1.920 117.631 115.700 0.019 0.000 2.387 384 S HA -0.090 4.379 4.470 -0.001 0.000 0.226 384 S C 0.831 175.435 174.600 0.006 0.000 1.026 384 S CA 0.655 58.861 58.200 0.010 0.000 0.972 384 S CB -0.022 63.180 63.200 0.003 0.000 0.814 384 S HN 0.739 nan 8.310 nan 0.000 0.477 385 N N 1.277 119.980 118.700 0.005 0.000 2.648 385 N HA 0.453 5.192 4.740 -0.001 0.000 0.261 385 N C -2.746 172.768 175.510 0.007 0.000 1.138 385 N CA -2.040 51.010 53.050 0.000 0.000 0.804 385 N CB 1.762 40.241 38.487 -0.013 0.000 1.237 385 N HN -0.068 nan 8.380 nan 0.000 0.532 386 P HA -0.004 nan 4.420 nan 0.000 0.220 386 P C 0.886 178.194 177.300 0.013 0.000 1.148 386 P CA 0.808 63.923 63.100 0.025 0.000 0.803 386 P CB 0.399 32.116 31.700 0.029 0.000 0.782 387 A N -0.166 122.653 122.820 -0.002 0.000 1.968 387 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 387 A C 2.291 179.851 177.584 -0.040 0.000 1.169 387 A CA 1.363 53.391 52.037 -0.015 0.000 0.638 387 A CB -1.078 17.911 19.000 -0.017 0.000 0.812 387 A HN 0.174 nan 8.150 nan 0.000 0.446 388 E N -0.194 119.978 120.200 -0.047 0.000 2.106 388 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 388 E C 1.767 178.302 176.600 -0.110 0.000 0.984 388 E CA 1.336 57.686 56.400 -0.082 0.000 0.806 388 E CB -0.031 29.628 29.700 -0.069 0.000 0.750 388 E HN 0.359 nan 8.360 nan 0.000 0.458 389 V N 0.943 120.827 119.914 -0.050 0.000 2.453 389 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 389 V C 2.310 178.379 176.094 -0.041 0.000 1.048 389 V CA 1.907 64.194 62.300 -0.021 0.000 1.049 389 V CB -0.421 31.467 31.823 0.108 0.000 0.672 389 V HN 0.320 nan 8.190 nan 0.000 0.457 390 E N 0.585 120.776 120.200 -0.015 0.000 2.051 390 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 390 E C 2.260 178.816 176.600 -0.073 0.000 0.991 390 E CA 1.472 57.870 56.400 -0.003 0.000 0.799 390 E CB -0.249 29.461 29.700 0.016 0.000 0.748 390 E HN 0.543 nan 8.360 nan 0.000 0.449 391 A N 0.874 123.626 122.820 -0.113 0.000 1.940 391 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 391 A C 2.183 179.621 177.584 -0.243 0.000 1.176 391 A CA 1.321 53.262 52.037 -0.160 0.000 0.631 391 A CB -0.638 18.274 19.000 -0.148 0.000 0.814 391 A HN 0.314 nan 8.150 nan 0.000 0.446 392 L N -1.325 119.690 121.223 -0.347 0.000 2.072 392 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 392 L C 2.723 179.353 176.870 -0.401 0.000 1.079 392 L CA 1.545 56.044 54.840 -0.569 0.000 0.752 392 L CB -0.480 40.843 42.059 -1.226 0.000 0.906 392 L HN 0.472 nan 8.230 nan 0.000 0.436 393 R N 0.811 121.192 120.500 -0.198 0.000 2.094 393 R HA -0.235 4.104 4.340 -0.001 0.000 0.239 393 R C 2.123 178.283 176.300 -0.234 0.000 1.137 393 R CA 2.078 58.198 56.100 0.033 0.000 0.943 393 R CB -0.191 30.205 30.300 0.161 0.000 0.850 393 R HN 0.368 nan 8.270 nan 0.000 0.433 394 E N 0.150 120.106 120.200 -0.407 0.000 2.097 394 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 394 E C 2.082 178.282 176.600 -0.666 0.000 1.000 394 E CA 1.873 57.764 56.400 -0.849 0.000 0.804 394 E CB 0.014 29.474 29.700 -0.401 0.000 0.740 394 E HN 0.374 nan 8.360 nan 0.000 0.454 395 K N 0.237 120.439 120.400 -0.330 0.000 2.057 395 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 395 K C 2.153 178.697 176.600 -0.094 0.000 1.049 395 K CA 1.143 57.322 56.287 -0.180 0.000 0.931 395 K CB -0.073 32.353 32.500 -0.123 0.000 0.714 395 K HN -0.029 nan 8.250 nan 0.000 0.440 396 V N 1.209 121.100 119.914 -0.037 0.000 2.287 396 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 396 V C 2.281 178.472 176.094 0.161 0.000 1.053 396 V CA 1.995 64.355 62.300 0.099 0.000 1.027 396 V CB -0.746 31.207 31.823 0.217 0.000 0.646 396 V HN 0.373 nan 8.190 nan 0.000 0.447 397 Y N 1.003 121.405 120.300 0.171 0.000 2.457 397 Y HA 0.329 4.879 4.550 -0.001 0.000 0.292 397 Y C 2.248 178.245 175.900 0.162 0.000 1.125 397 Y CA 0.464 58.718 58.100 0.256 0.000 1.254 397 Y CB -1.245 37.410 38.460 0.325 0.000 1.012 397 Y HN 0.066 nan 8.280 nan 0.000 0.555 398 A N 0.664 123.561 122.820 0.127 0.000 1.873 398 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 398 A C 2.433 180.022 177.584 0.009 0.000 1.186 398 A CA 1.882 53.946 52.037 0.045 0.000 0.616 398 A CB -1.225 17.754 19.000 -0.035 0.000 0.823 398 A HN 0.469 nan 8.150 nan 0.000 0.442 399 S N -0.462 115.256 115.700 0.030 0.000 2.370 399 S HA -0.161 4.309 4.470 -0.001 0.000 0.226 399 S C 1.882 176.535 174.600 0.089 0.000 1.033 399 S CA 1.520 59.747 58.200 0.045 0.000 1.011 399 S CB -0.460 62.765 63.200 0.041 0.000 0.852 399 S HN 0.486 nan 8.310 nan 0.000 0.457 400 L N 2.014 123.319 121.223 0.138 0.000 2.017 400 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 400 L C 2.267 179.198 176.870 0.101 0.000 1.073 400 L CA 2.019 56.987 54.840 0.214 0.000 0.745 400 L CB -0.768 41.511 42.059 0.366 0.000 0.894 400 L HN 0.333 nan 8.230 nan 0.000 0.432 401 E N -0.769 119.252 120.200 -0.298 0.000 2.118 401 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 401 E C 2.028 178.479 176.600 -0.247 0.000 0.992 401 E CA 1.179 57.111 56.400 -0.781 0.000 0.804 401 E CB -0.164 28.774 29.700 -1.270 0.000 0.741 401 E HN 0.625 nan 8.360 nan 0.000 0.458 402 A N 0.009 122.770 122.820 -0.098 0.000 1.968 402 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 402 A C 1.970 179.602 177.584 0.080 0.000 1.169 402 A CA 1.194 53.224 52.037 -0.012 0.000 0.638 402 A CB -0.735 18.261 19.000 -0.006 0.000 0.812 402 A HN 0.589 nan 8.150 nan 0.000 0.446 403 Y N -0.109 120.203 120.300 0.020 0.000 2.242 403 Y HA -0.230 4.319 4.550 -0.001 0.000 0.291 403 Y C 2.398 178.380 175.900 0.138 0.000 1.137 403 Y CA 1.615 59.764 58.100 0.083 0.000 1.181 403 Y CB -0.538 37.975 38.460 0.089 0.000 0.989 403 Y HN 0.360 nan 8.280 nan 0.000 0.527 404 C N 0.676 120.076 119.300 0.166 0.000 2.446 404 C HA -0.102 4.358 4.460 -0.001 0.000 0.277 404 C C 2.518 177.553 174.990 0.074 0.000 1.275 404 C CA 1.261 60.382 59.018 0.171 0.000 1.727 404 C CB -0.931 26.979 27.740 0.284 0.000 2.010 404 C HN 0.493 nan 8.230 nan 0.000 0.486 405 K N -0.415 120.008 120.400 0.039 0.000 2.283 405 K HA -0.150 4.169 4.320 -0.001 0.000 0.202 405 K C 2.043 178.645 176.600 0.004 0.000 1.048 405 K CA 0.926 57.228 56.287 0.024 0.000 0.948 405 K CB -0.246 32.259 32.500 0.009 0.000 0.742 405 K HN 0.693 nan 8.250 nan 0.000 0.458 406 H N 0.246 119.238 119.070 -0.129 0.000 2.388 406 H HA 0.038 4.593 4.556 -0.001 0.000 0.304 406 H C 1.812 176.975 175.328 -0.274 0.000 1.049 406 H CA 1.232 57.180 56.048 -0.167 0.000 1.371 406 H CB 0.567 30.239 29.762 -0.149 0.000 1.436 406 H HN -0.084 nan 8.280 nan 0.000 0.544 407 K N -0.045 120.031 120.400 -0.539 0.000 2.116 407 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 407 K C -0.162 175.918 176.600 -0.866 0.000 1.052 407 K CA 0.907 56.680 56.287 -0.856 0.000 0.952 407 K CB 0.195 31.959 32.500 -1.226 0.000 0.729 407 K HN 0.231 nan 8.250 nan 0.000 0.446 408 Y N 0.203 120.385 120.300 -0.197 0.000 2.562 408 Y HA 0.278 4.827 4.550 -0.002 0.000 0.363 408 Y C -2.026 173.827 175.900 -0.078 0.000 0.991 408 Y CA -2.128 55.908 58.100 -0.108 0.000 1.121 408 Y CB 1.230 39.656 38.460 -0.057 0.000 1.159 408 Y HN 0.095 nan 8.280 nan 0.000 0.651 409 P HA -0.184 nan 4.420 nan 0.000 0.223 409 P C 1.077 178.389 177.300 0.021 0.000 1.151 409 P CA 1.364 64.459 63.100 -0.008 0.000 0.787 409 P CB 0.491 32.158 31.700 -0.056 0.000 0.788 410 E N 0.664 120.884 120.200 0.033 0.000 2.481 410 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 410 E C 0.245 176.871 176.600 0.043 0.000 1.047 410 E CA 0.494 56.913 56.400 0.033 0.000 0.867 410 E CB -0.380 29.337 29.700 0.028 0.000 0.858 410 E HN 0.378 nan 8.360 nan 0.000 0.513 411 Q N 1.746 121.584 119.800 0.064 0.000 2.644 411 Q HA 0.235 4.575 4.340 -0.001 0.000 0.245 411 Q C -1.952 174.084 176.000 0.060 0.000 1.064 411 Q CA -1.833 54.000 55.803 0.050 0.000 0.860 411 Q CB 1.533 30.291 28.738 0.035 0.000 1.145 411 Q HN 0.065 nan 8.270 nan 0.000 0.515 412 P HA -0.130 nan 4.420 nan 0.000 0.220 412 P C 1.004 178.349 177.300 0.074 0.000 1.148 412 P CA 0.989 64.124 63.100 0.059 0.000 0.803 412 P CB 0.294 32.020 31.700 0.043 0.000 0.782 413 G N -0.303 108.530 108.800 0.055 0.000 2.920 413 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.208 413 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.208 413 G C 1.706 176.640 174.900 0.056 0.000 1.159 413 G CA -0.195 44.935 45.100 0.051 0.000 0.784 413 G HN 0.207 nan 8.290 nan 0.000 0.535 414 R N -0.585 119.960 120.500 0.076 0.000 2.075 414 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 414 R C 2.052 178.423 176.300 0.118 0.000 1.126 414 R CA 1.076 57.212 56.100 0.059 0.000 0.963 414 R CB -0.351 29.972 30.300 0.037 0.000 0.858 414 R HN 0.335 nan 8.270 nan 0.000 0.435 415 F N 1.096 121.063 119.950 0.029 0.000 2.069 415 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 415 F C 2.088 177.893 175.800 0.009 0.000 1.113 415 F CA 1.605 59.629 58.000 0.041 0.000 1.214 415 F CB -0.784 38.250 39.000 0.057 0.000 0.978 415 F HN 0.077 nan 8.300 nan 0.000 0.474 416 A N 0.138 122.869 122.820 -0.148 0.000 1.908 416 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 416 A C 2.348 179.824 177.584 -0.180 0.000 1.181 416 A CA 1.934 53.824 52.037 -0.245 0.000 0.627 416 A CB -0.953 17.989 19.000 -0.097 0.000 0.818 416 A HN 0.499 nan 8.150 nan 0.000 0.445 417 K N -0.360 119.985 120.400 -0.092 0.000 2.063 417 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 417 K C 1.869 178.416 176.600 -0.090 0.000 1.048 417 K CA 1.478 57.720 56.287 -0.074 0.000 0.928 417 K CB -0.321 32.152 32.500 -0.045 0.000 0.713 417 K HN 0.503 nan 8.250 nan 0.000 0.442 418 L N 0.758 121.925 121.223 -0.093 0.000 1.994 418 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 418 L C 2.384 179.173 176.870 -0.135 0.000 1.071 418 L CA 1.153 55.943 54.840 -0.083 0.000 0.745 418 L CB -0.452 41.594 42.059 -0.022 0.000 0.892 418 L HN 0.212 nan 8.230 nan 0.000 0.431 419 L N -0.453 120.624 121.223 -0.243 0.000 2.131 419 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 419 L C 2.229 178.995 176.870 -0.173 0.000 1.092 419 L CA 1.030 55.720 54.840 -0.250 0.000 0.759 419 L CB -0.455 41.356 42.059 -0.413 0.000 0.903 419 L HN 0.309 nan 8.230 nan 0.000 0.435 420 L N -0.512 120.617 121.223 -0.156 0.000 2.610 420 L HA -0.026 4.313 4.340 -0.001 0.000 0.232 420 L C 2.195 179.012 176.870 -0.089 0.000 1.149 420 L CA -0.003 54.769 54.840 -0.113 0.000 0.872 420 L CB -0.337 41.662 42.059 -0.101 0.000 0.992 420 L HN 0.188 nan 8.230 nan 0.000 0.447 421 R N -0.201 120.246 120.500 -0.089 0.000 2.276 421 R HA 0.123 4.463 4.340 -0.001 0.000 0.196 421 R C 1.953 178.204 176.300 -0.083 0.000 0.961 421 R CA 0.466 56.519 56.100 -0.079 0.000 1.024 421 R CB -0.128 30.128 30.300 -0.073 0.000 0.940 421 R HN 0.403 nan 8.270 nan 0.000 0.480 422 L N 0.695 121.865 121.223 -0.087 0.000 2.141 422 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 422 L C -0.657 176.168 176.870 -0.075 0.000 1.094 422 L CA 1.187 55.977 54.840 -0.082 0.000 0.763 422 L CB -1.318 40.695 42.059 -0.077 0.000 0.908 422 L HN 0.049 nan 8.230 nan 0.000 0.437 423 P HA -0.107 nan 4.420 nan 0.000 0.216 423 P C 1.557 178.822 177.300 -0.059 0.000 1.153 423 P CA 1.505 64.570 63.100 -0.059 0.000 0.844 423 P CB 0.050 31.718 31.700 -0.054 0.000 0.787 424 A N -0.253 122.530 122.820 -0.062 0.000 1.883 424 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 424 A C 2.153 179.693 177.584 -0.074 0.000 1.186 424 A CA 1.595 53.595 52.037 -0.061 0.000 0.624 424 A CB -1.722 17.241 19.000 -0.061 0.000 0.822 424 A HN 0.158 nan 8.150 nan 0.000 0.444 425 L N -0.233 120.936 121.223 -0.090 0.000 2.042 425 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 425 L C 2.423 179.226 176.870 -0.112 0.000 1.076 425 L CA 2.596 57.367 54.840 -0.116 0.000 0.749 425 L CB -0.604 41.376 42.059 -0.131 0.000 0.893 425 L HN 0.435 nan 8.230 nan 0.000 0.432 426 R N -0.218 120.228 120.500 -0.091 0.000 2.073 426 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 426 R C 2.530 178.789 176.300 -0.069 0.000 1.134 426 R CA 1.963 58.014 56.100 -0.082 0.000 0.952 426 R CB -0.839 29.424 30.300 -0.062 0.000 0.850 426 R HN 0.687 nan 8.270 nan 0.000 0.433 427 S N -0.272 115.395 115.700 -0.055 0.000 2.368 427 S HA -0.085 4.384 4.470 -0.001 0.000 0.224 427 S C 2.146 176.726 174.600 -0.033 0.000 1.029 427 S CA 1.279 59.457 58.200 -0.037 0.000 0.988 427 S CB -0.525 62.657 63.200 -0.030 0.000 0.838 427 S HN 0.378 nan 8.310 nan 0.000 0.462 428 I N 2.373 122.915 120.570 -0.046 0.000 2.286 428 I HA -0.065 4.104 4.170 -0.001 0.000 0.248 428 I C 2.919 179.004 176.117 -0.053 0.000 1.115 428 I CA 1.153 62.428 61.300 -0.041 0.000 1.392 428 I CB -1.041 36.924 38.000 -0.059 0.000 1.065 428 I HN 0.500 nan 8.210 nan 0.000 0.418 429 G N 1.088 109.828 108.800 -0.099 0.000 2.440 429 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 429 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 429 G C 1.716 176.554 174.900 -0.104 0.000 1.154 429 G CA 0.555 45.567 45.100 -0.146 0.000 0.767 429 G HN 0.261 nan 8.290 nan 0.000 0.552 430 L N -0.110 121.078 121.223 -0.058 0.000 2.046 430 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 430 L C 2.790 179.683 176.870 0.037 0.000 1.077 430 L CA 1.452 56.285 54.840 -0.011 0.000 0.747 430 L CB -0.260 41.793 42.059 -0.009 0.000 0.896 430 L HN 0.152 nan 8.230 nan 0.000 0.432 431 K N -0.081 120.348 120.400 0.048 0.000 2.057 431 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 431 K C 2.100 178.839 176.600 0.232 0.000 1.049 431 K CA 1.694 58.051 56.287 0.116 0.000 0.931 431 K CB -0.810 31.759 32.500 0.115 0.000 0.714 431 K HN 0.262 nan 8.250 nan 0.000 0.440 432 C N 0.394 119.781 119.300 0.144 0.000 2.413 432 C HA -0.071 4.389 4.460 -0.001 0.000 0.276 432 C C 2.569 177.647 174.990 0.148 0.000 1.248 432 C CA 0.757 59.855 59.018 0.134 0.000 1.742 432 C CB -1.009 26.747 27.740 0.025 0.000 2.017 432 C HN 0.489 nan 8.230 nan 0.000 0.481 433 L N 0.398 121.674 121.223 0.089 0.000 2.042 433 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 433 L C 2.662 179.714 176.870 0.303 0.000 1.076 433 L CA 1.693 56.616 54.840 0.137 0.000 0.749 433 L CB -0.719 41.433 42.059 0.154 0.000 0.893 433 L HN 0.482 nan 8.230 nan 0.000 0.432 434 E N -1.038 119.318 120.200 0.261 0.000 2.085 434 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 434 E C 2.148 178.870 176.600 0.204 0.000 0.994 434 E CA 1.122 57.655 56.400 0.222 0.000 0.801 434 E CB -0.115 29.602 29.700 0.028 0.000 0.743 434 E HN 0.568 nan 8.360 nan 0.000 0.453 435 H N 0.317 119.498 119.070 0.185 0.000 2.353 435 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 435 H C 2.388 177.876 175.328 0.267 0.000 1.090 435 H CA 1.056 57.227 56.048 0.204 0.000 1.327 435 H CB -0.073 29.761 29.762 0.120 0.000 1.383 435 H HN 0.150 nan 8.280 nan 0.000 0.508 436 L N -0.306 121.095 121.223 0.296 0.000 2.083 436 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 436 L C 2.401 179.370 176.870 0.164 0.000 1.083 436 L CA 1.013 55.965 54.840 0.187 0.000 0.752 436 L CB -0.499 41.588 42.059 0.046 0.000 0.899 436 L HN 0.113 nan 8.230 nan 0.000 0.433 437 F N -1.485 118.613 119.950 0.246 0.000 2.234 437 F HA -0.239 4.286 4.527 -0.002 0.000 0.299 437 F C 2.290 178.222 175.800 0.220 0.000 1.087 437 F CA 1.121 59.240 58.000 0.198 0.000 1.340 437 F CB -0.276 38.818 39.000 0.157 0.000 1.031 437 F HN -0.031 nan 8.300 nan 0.000 0.500 438 F N -0.473 119.645 119.950 0.279 0.000 2.146 438 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 438 F C 2.174 178.096 175.800 0.203 0.000 1.096 438 F CA 1.117 59.232 58.000 0.192 0.000 1.275 438 F CB -0.725 38.360 39.000 0.143 0.000 1.008 438 F HN -0.031 nan 8.300 nan 0.000 0.480 439 F N 1.193 121.229 119.950 0.144 0.000 2.171 439 F HA -0.135 4.391 4.527 -0.002 0.000 0.300 439 F C 2.466 178.249 175.800 -0.028 0.000 1.090 439 F CA 1.819 59.836 58.000 0.028 0.000 1.293 439 F CB -0.608 38.445 39.000 0.088 0.000 1.013 439 F HN -0.097 nan 8.300 nan 0.000 0.486 440 K N -0.071 120.350 120.400 0.034 0.000 2.097 440 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 440 K C 2.105 178.637 176.600 -0.114 0.000 1.049 440 K CA 1.528 57.788 56.287 -0.045 0.000 0.933 440 K CB -0.347 32.200 32.500 0.077 0.000 0.717 440 K HN 0.352 nan 8.250 nan 0.000 0.442 441 L N 1.005 122.162 121.223 -0.110 0.000 2.044 441 L HA -0.020 4.320 4.340 -0.001 0.000 0.205 441 L C 0.685 177.384 176.870 -0.285 0.000 1.075 441 L CA 0.980 55.723 54.840 -0.161 0.000 0.747 441 L CB 0.062 42.039 42.059 -0.138 0.000 0.903 441 L HN 0.098 nan 8.230 nan 0.000 0.435 442 I N 1.116 121.413 120.570 -0.455 0.000 2.191 442 I HA 0.173 4.342 4.170 -0.001 0.000 0.289 442 I C 0.997 176.862 176.117 -0.420 0.000 1.141 442 I CA -0.017 61.028 61.300 -0.424 0.000 1.430 442 I CB -1.063 36.624 38.000 -0.521 0.000 1.497 442 I HN 0.168 nan 8.210 nan 0.000 0.636 443 G N 3.910 112.506 108.800 -0.340 0.000 3.090 443 G HA2 0.090 4.049 3.960 -0.001 0.000 0.259 443 G HA3 0.090 4.049 3.960 -0.001 0.000 0.259 443 G C 0.211 174.929 174.900 -0.305 0.000 0.797 443 G CA -0.211 44.668 45.100 -0.367 0.000 2.032 443 G HN 0.646 nan 8.290 nan 0.000 0.614 448 D N 3.074 123.525 120.400 0.085 0.000 2.371 448 D HA 0.134 4.773 4.640 -0.001 0.000 0.242 448 D C 1.435 177.785 176.300 0.082 0.000 1.218 448 D CA 0.192 54.245 54.000 0.087 0.000 0.945 448 D CB 1.346 42.214 40.800 0.113 0.000 1.137 448 D HN 0.734 nan 8.370 nan 0.000 0.464 449 T N -1.990 112.625 114.554 0.101 0.000 2.821 449 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 449 T C 1.945 176.708 174.700 0.105 0.000 1.046 449 T CA 0.731 62.881 62.100 0.084 0.000 1.139 449 T CB -0.441 68.471 68.868 0.073 0.000 0.871 449 T HN 0.456 nan 8.240 nan 0.000 0.454 450 F N 0.578 120.476 119.950 -0.086 0.000 2.128 450 F HA 0.085 4.610 4.527 -0.003 0.000 0.295 450 F C 2.200 177.812 175.800 -0.313 0.000 1.100 450 F CA 0.196 58.045 58.000 -0.251 0.000 1.260 450 F CB -0.032 38.668 39.000 -0.499 0.000 1.009 450 F HN 0.122 nan 8.300 nan 0.000 0.476 451 L N 0.743 121.887 121.223 -0.132 0.000 2.013 451 L HA -0.283 4.056 4.340 -0.001 0.000 0.212 451 L C 2.350 179.087 176.870 -0.223 0.000 1.073 451 L CA 1.857 56.518 54.840 -0.300 0.000 0.753 451 L CB -0.830 41.139 42.059 -0.149 0.000 0.890 451 L HN 0.269 nan 8.230 nan 0.000 0.432 452 M N -0.343 119.211 119.600 -0.077 0.000 2.080 452 M HA -0.253 4.227 4.480 -0.001 0.000 0.260 452 M C 2.244 178.520 176.300 -0.040 0.000 1.068 452 M CA 2.049 57.326 55.300 -0.039 0.000 1.109 452 M CB -0.553 32.051 32.600 0.007 0.000 1.342 452 M HN 0.444 nan 8.290 nan 0.000 0.405 453 E N -0.811 119.378 120.200 -0.018 0.000 2.118 453 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 453 E C 1.821 178.386 176.600 -0.058 0.000 0.992 453 E CA 1.455 57.855 56.400 0.000 0.000 0.804 453 E CB 0.013 29.747 29.700 0.056 0.000 0.741 453 E HN 0.411 nan 8.360 nan 0.000 0.458 454 M N 0.153 119.615 119.600 -0.230 0.000 2.213 454 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 454 M C 2.064 178.283 176.300 -0.135 0.000 1.062 454 M CA 1.148 56.185 55.300 -0.437 0.000 1.105 454 M CB -0.524 31.271 32.600 -1.341 0.000 1.385 454 M HN 0.194 nan 8.290 nan 0.000 0.417 455 L N -0.918 120.240 121.223 -0.107 0.000 2.591 455 L HA 0.031 4.370 4.340 -0.001 0.000 0.228 455 L C 0.699 177.682 176.870 0.190 0.000 1.133 455 L CA -0.184 54.650 54.840 -0.009 0.000 0.880 455 L CB -0.295 41.622 42.059 -0.238 0.000 1.033 455 L HN 0.233 nan 8.230 nan 0.000 0.450 456 E N 0.591 120.865 120.200 0.124 0.000 2.392 456 E HA 0.340 4.689 4.350 -0.001 0.000 0.259 456 E C 0.265 176.965 176.600 0.166 0.000 1.108 456 E CA -0.339 56.144 56.400 0.138 0.000 0.916 456 E CB 0.911 30.659 29.700 0.079 0.000 0.989 456 E HN 0.208 nan 8.360 nan 0.000 0.432 457 A N 3.065 125.967 122.820 0.136 0.000 2.407 457 A HA 0.296 4.615 4.320 -0.001 0.000 0.248 457 A C -1.871 175.767 177.584 0.090 0.000 1.082 457 A CA -1.106 50.998 52.037 0.110 0.000 0.785 457 A CB -0.445 18.601 19.000 0.075 0.000 1.020 457 A HN 0.407 nan 8.150 nan 0.000 0.489 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.145 63.100 0.076 0.000 0.800 458 P CB 0.000 31.746 31.700 0.077 0.000 0.726