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 1j3m_1_B DATA FIRST_RESID 203 DATA SEQUENCE GMRKTLKATL AEARAQVEAA LKEEGFGILT EIDVAATLKA KLGLEKPPYL DATA SEQUENCE ILGACNPNLA ARALEALPEI GLLLPCNVVL REAEEGVEVL IQDPKEMFRV DATA SEQUENCE LPEATQRALA PVAEEARTRL SRALSRL 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 203 G HA2 0.000 nan 3.960 nan 0.000 0.244 203 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 203 G C 0.000 174.876 174.900 -0.040 0.000 0.946 203 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 204 M N -0.162 119.411 119.600 -0.044 0.000 3.883 204 M HA -0.140 4.346 4.480 0.010 0.000 0.160 204 M C 0.012 176.280 176.300 -0.054 0.000 1.501 204 M CA 0.961 56.228 55.300 -0.055 0.000 1.045 204 M CB -0.976 31.581 32.600 -0.072 0.000 1.332 204 M HN 0.899 nan 8.290 nan 0.000 0.350 205 R N 0.613 121.085 120.500 -0.047 0.000 2.668 205 R HA 0.912 5.258 4.340 0.010 0.000 0.272 205 R C -1.354 174.921 176.300 -0.042 0.000 1.019 205 R CA -1.325 54.747 56.100 -0.046 0.000 0.894 205 R CB 2.718 32.995 30.300 -0.039 0.000 1.228 205 R HN 0.340 nan 8.270 nan 0.000 0.460 206 K N 1.108 121.481 120.400 -0.045 0.000 2.542 206 K HA 0.331 4.657 4.320 0.010 0.000 0.259 206 K C -1.462 175.113 176.600 -0.041 0.000 0.932 206 K CA -0.717 55.546 56.287 -0.039 0.000 0.820 206 K CB 3.056 35.532 32.500 -0.041 0.000 1.345 206 K HN 0.730 nan 8.250 nan 0.000 0.432 207 T N 3.543 118.076 114.554 -0.034 0.000 2.771 207 T HA 0.424 4.780 4.350 0.010 0.000 0.281 207 T C -0.286 174.396 174.700 -0.030 0.000 0.982 207 T CA -0.591 61.489 62.100 -0.033 0.000 0.978 207 T CB 0.408 69.260 68.868 -0.026 0.000 0.930 207 T HN 0.257 nan 8.240 nan 0.000 0.447 208 L N 4.002 125.206 121.223 -0.032 0.000 2.272 208 L HA 0.418 4.765 4.340 0.010 0.000 0.289 208 L C 0.773 177.629 176.870 -0.023 0.000 1.032 208 L CA -1.066 53.757 54.840 -0.027 0.000 0.810 208 L CB 0.951 42.992 42.059 -0.030 0.000 1.205 208 L HN 0.495 nan 8.230 nan 0.000 0.422 209 K N 3.641 124.030 120.400 -0.019 0.000 2.034 209 K HA 0.461 4.787 4.320 0.010 0.000 0.225 209 K C -0.209 176.382 176.600 -0.014 0.000 1.190 209 K CA 0.027 56.305 56.287 -0.015 0.000 1.152 209 K CB -0.072 32.420 32.500 -0.013 0.000 1.300 209 K HN 0.663 nan 8.250 nan 0.000 0.268 210 A N 1.081 123.892 122.820 -0.016 0.000 2.564 210 A HA 0.477 4.804 4.320 0.010 0.000 0.291 210 A C -0.280 177.296 177.584 -0.014 0.000 1.102 210 A CA -0.894 51.134 52.037 -0.014 0.000 0.660 210 A CB 0.737 19.727 19.000 -0.016 0.000 1.283 210 A HN 0.416 nan 8.150 nan 0.000 0.430 211 T N -0.390 114.157 114.554 -0.012 0.000 2.698 211 T HA 0.371 4.728 4.350 0.010 0.000 0.295 211 T C 1.193 175.884 174.700 -0.015 0.000 1.007 211 T CA 0.260 62.353 62.100 -0.011 0.000 0.980 211 T CB 0.275 69.139 68.868 -0.008 0.000 1.036 211 T HN 1.116 nan 8.240 nan 0.000 0.526 212 L N 0.530 121.745 121.223 -0.013 0.000 2.131 212 L HA 0.248 4.594 4.340 0.010 0.000 0.206 212 L C 2.540 179.401 176.870 -0.015 0.000 1.087 212 L CA 1.866 56.696 54.840 -0.017 0.000 0.767 212 L CB -1.428 40.623 42.059 -0.013 0.000 0.917 212 L HN 0.859 nan 8.230 nan 0.000 0.441 213 A N -1.020 121.795 122.820 -0.009 0.000 1.970 213 A HA -0.156 4.170 4.320 0.010 0.000 0.216 213 A C 2.270 179.849 177.584 -0.008 0.000 1.170 213 A CA 1.198 53.231 52.037 -0.006 0.000 0.645 213 A CB -0.565 18.433 19.000 -0.002 0.000 0.816 213 A HN 0.568 nan 8.150 nan 0.000 0.447 214 E N 0.270 120.464 120.200 -0.009 0.000 2.085 214 E HA -0.163 4.193 4.350 0.010 0.000 0.194 214 E C 2.050 178.641 176.600 -0.014 0.000 0.994 214 E CA 1.188 57.582 56.400 -0.010 0.000 0.801 214 E CB -0.250 29.444 29.700 -0.010 0.000 0.743 214 E HN 0.515 nan 8.360 nan 0.000 0.453 215 A N 1.277 124.085 122.820 -0.019 0.000 1.969 215 A HA -0.136 4.191 4.320 0.010 0.000 0.218 215 A C 2.224 179.792 177.584 -0.025 0.000 1.169 215 A CA 1.201 53.222 52.037 -0.026 0.000 0.635 215 A CB -0.452 18.528 19.000 -0.034 0.000 0.810 215 A HN 0.168 nan 8.150 nan 0.000 0.445 216 R N -0.495 119.993 120.500 -0.021 0.000 2.073 216 R HA -0.049 4.297 4.340 0.010 0.000 0.229 216 R C 2.328 178.622 176.300 -0.010 0.000 1.120 216 R CA 1.237 57.327 56.100 -0.016 0.000 0.967 216 R CB -0.322 29.972 30.300 -0.011 0.000 0.862 216 R HN 0.460 nan 8.270 nan 0.000 0.436 217 A N 0.513 123.328 122.820 -0.008 0.000 1.930 217 A HA -0.213 4.114 4.320 0.010 0.000 0.217 217 A C 2.024 179.605 177.584 -0.005 0.000 1.175 217 A CA 1.348 53.383 52.037 -0.004 0.000 0.627 217 A CB -0.419 18.579 19.000 -0.003 0.000 0.815 217 A HN 0.460 nan 8.150 nan 0.000 0.443 218 Q N -0.656 119.138 119.800 -0.010 0.000 2.083 218 Q HA -0.069 4.277 4.340 0.010 0.000 0.198 218 Q C 1.918 177.909 176.000 -0.015 0.000 0.969 218 Q CA 1.575 57.371 55.803 -0.012 0.000 0.838 218 Q CB -0.117 28.611 28.738 -0.016 0.000 0.900 218 Q HN 0.364 nan 8.270 nan 0.000 0.436 219 V N 0.902 120.804 119.914 -0.020 0.000 2.379 219 V HA -0.223 3.904 4.120 0.010 0.000 0.245 219 V C 2.156 178.241 176.094 -0.016 0.000 1.044 219 V CA 2.106 64.390 62.300 -0.027 0.000 1.036 219 V CB -0.415 31.386 31.823 -0.036 0.000 0.664 219 V HN 0.485 nan 8.190 nan 0.000 0.453 220 E N 0.171 120.368 120.200 -0.005 0.000 2.110 220 E HA -0.224 4.132 4.350 0.010 0.000 0.193 220 E C 2.165 178.774 176.600 0.015 0.000 0.988 220 E CA 1.445 57.851 56.400 0.010 0.000 0.804 220 E CB -0.209 29.498 29.700 0.011 0.000 0.745 220 E HN 0.582 nan 8.360 nan 0.000 0.458 221 A N 1.070 123.894 122.820 0.007 0.000 1.873 221 A HA -0.016 4.310 4.320 0.010 0.000 0.215 221 A C 2.409 179.999 177.584 0.010 0.000 1.186 221 A CA 1.614 53.657 52.037 0.009 0.000 0.616 221 A CB -0.788 18.214 19.000 0.004 0.000 0.823 221 A HN 0.408 nan 8.150 nan 0.000 0.442 222 A N -0.457 122.362 122.820 -0.000 0.000 1.972 222 A HA 0.024 4.350 4.320 0.010 0.000 0.219 222 A C 2.153 179.737 177.584 0.001 0.000 1.169 222 A CA 1.397 53.431 52.037 -0.006 0.000 0.635 222 A CB -0.518 18.468 19.000 -0.023 0.000 0.810 222 A HN 0.467 nan 8.150 nan 0.000 0.446 223 L N -0.967 120.260 121.223 0.006 0.000 2.044 223 L HA -0.139 4.207 4.340 0.010 0.000 0.205 223 L C 2.571 179.507 176.870 0.110 0.000 1.075 223 L CA 1.758 56.619 54.840 0.036 0.000 0.747 223 L CB -0.397 41.687 42.059 0.042 0.000 0.903 223 L HN 0.392 nan 8.230 nan 0.000 0.435 224 K N 0.526 120.974 120.400 0.080 0.000 2.074 224 K HA -0.243 4.083 4.320 0.010 0.000 0.209 224 K C 1.935 178.575 176.600 0.067 0.000 1.048 224 K CA 1.676 58.007 56.287 0.074 0.000 0.926 224 K CB 0.001 32.528 32.500 0.045 0.000 0.713 224 K HN 0.283 nan 8.250 nan 0.000 0.444 225 E N -0.022 120.208 120.200 0.051 0.000 2.160 225 E HA -0.170 4.186 4.350 0.010 0.000 0.195 225 E C 1.108 177.744 176.600 0.061 0.000 0.991 225 E CA 0.961 57.386 56.400 0.042 0.000 0.810 225 E CB 0.145 29.861 29.700 0.026 0.000 0.742 225 E HN 0.302 nan 8.360 nan 0.000 0.466 226 E N -0.792 119.466 120.200 0.095 0.000 2.444 226 E HA 0.079 4.435 4.350 0.010 0.000 0.191 226 E C 0.715 177.462 176.600 0.244 0.000 1.041 226 E CA 0.400 56.887 56.400 0.146 0.000 0.883 226 E CB 1.117 30.888 29.700 0.118 0.000 1.024 226 E HN 0.358 nan 8.360 nan 0.000 0.470 227 G N 1.280 110.181 108.800 0.167 0.000 2.132 227 G HA2 -0.274 3.692 3.960 0.010 0.000 0.234 227 G HA3 -0.274 3.692 3.960 0.010 0.000 0.234 227 G C -0.132 174.757 174.900 -0.018 0.000 0.989 227 G CA -0.278 44.861 45.100 0.064 0.000 0.676 227 G HN 0.214 nan 8.290 nan 0.000 0.522 228 F N 1.098 121.049 119.950 0.001 0.000 2.427 228 F HA 0.615 5.146 4.527 0.006 0.000 0.348 228 F C 0.948 176.750 175.800 0.002 0.000 1.125 228 F CA -0.013 57.989 58.000 0.002 0.000 0.989 228 F CB 1.941 40.940 39.000 -0.001 0.000 1.165 228 F HN 0.227 nan 8.300 nan 0.000 0.442 229 G N 3.566 112.437 108.800 0.118 0.000 2.461 229 G HA2 0.640 4.606 3.960 0.010 0.000 0.329 229 G HA3 0.640 4.606 3.960 0.010 0.000 0.329 229 G C -0.845 174.109 174.900 0.091 0.000 1.170 229 G CA -0.760 44.391 45.100 0.085 0.000 0.935 229 G HN 0.553 nan 8.290 nan 0.000 0.492 230 I N 1.344 121.953 120.570 0.065 0.000 2.312 230 I HA 0.104 4.280 4.170 0.010 0.000 0.291 230 I C 0.491 176.635 176.117 0.044 0.000 1.031 230 I CA -0.586 60.749 61.300 0.058 0.000 1.293 230 I CB 1.552 39.578 38.000 0.043 0.000 1.403 230 I HN 0.229 nan 8.210 nan 0.000 0.484 231 L N 4.829 126.079 121.223 0.046 0.000 2.253 231 L HA 0.136 4.482 4.340 0.010 0.000 0.205 231 L C 1.172 178.060 176.870 0.031 0.000 1.078 231 L CA 1.156 56.017 54.840 0.034 0.000 0.805 231 L CB -0.532 41.547 42.059 0.034 0.000 0.963 231 L HN 0.745 nan 8.230 nan 0.000 0.459 232 T N -2.969 111.606 114.554 0.036 0.000 2.865 232 T HA 0.681 5.037 4.350 0.010 0.000 0.294 232 T C -0.773 173.948 174.700 0.034 0.000 1.119 232 T CA -0.743 61.376 62.100 0.033 0.000 1.007 232 T CB 2.936 71.825 68.868 0.034 0.000 1.225 232 T HN 0.070 nan 8.240 nan 0.000 0.515 233 E N 0.445 120.664 120.200 0.032 0.000 2.335 233 E HA 0.598 4.954 4.350 0.010 0.000 0.280 233 E C -1.862 174.760 176.600 0.037 0.000 0.918 233 E CA -0.898 55.523 56.400 0.034 0.000 0.765 233 E CB 1.886 31.603 29.700 0.028 0.000 1.218 233 E HN 0.736 nan 8.360 nan 0.000 0.425 234 I N 3.067 123.666 120.570 0.047 0.000 2.447 234 I HA 0.225 4.402 4.170 0.010 0.000 0.287 234 I C -0.881 175.275 176.117 0.064 0.000 1.023 234 I CA -0.911 60.419 61.300 0.050 0.000 1.083 234 I CB 1.834 39.867 38.000 0.055 0.000 1.245 234 I HN 0.515 nan 8.210 nan 0.000 0.434 235 D N 6.032 126.464 120.400 0.053 0.000 2.352 235 D HA 0.133 4.779 4.640 0.010 0.000 0.245 235 D C 0.777 177.117 176.300 0.066 0.000 1.224 235 D CA 0.030 54.069 54.000 0.064 0.000 0.879 235 D CB 1.674 42.500 40.800 0.044 0.000 1.057 235 D HN 0.233 nan 8.370 nan 0.000 0.491 236 V N 4.359 124.336 119.914 0.106 0.000 2.379 236 V HA -0.165 3.962 4.120 0.010 0.000 0.245 236 V C 2.396 178.500 176.094 0.017 0.000 1.044 236 V CA 1.880 64.205 62.300 0.042 0.000 1.036 236 V CB -0.494 31.318 31.823 -0.019 0.000 0.664 236 V HN 0.681 nan 8.190 nan 0.000 0.453 237 A N -0.003 122.853 122.820 0.060 0.000 1.930 237 A HA -0.066 4.260 4.320 0.010 0.000 0.217 237 A C 2.362 179.959 177.584 0.022 0.000 1.175 237 A CA 1.993 54.053 52.037 0.038 0.000 0.627 237 A CB -0.620 18.418 19.000 0.065 0.000 0.815 237 A HN 0.545 nan 8.150 nan 0.000 0.443 238 A N -0.910 121.926 122.820 0.027 0.000 1.930 238 A HA -0.017 4.309 4.320 0.010 0.000 0.215 238 A C 2.406 179.996 177.584 0.011 0.000 1.176 238 A CA 2.194 54.241 52.037 0.018 0.000 0.632 238 A CB -1.125 17.887 19.000 0.020 0.000 0.819 238 A HN 0.661 nan 8.150 nan 0.000 0.445 239 T N -1.233 113.327 114.554 0.010 0.000 2.904 239 T HA -0.006 4.350 4.350 0.010 0.000 0.267 239 T C 1.774 176.470 174.700 -0.007 0.000 1.059 239 T CA 1.381 63.483 62.100 0.002 0.000 1.137 239 T CB -0.404 68.466 68.868 0.004 0.000 0.879 239 T HN 0.311 nan 8.240 nan 0.000 0.467 240 L N -0.088 121.127 121.223 -0.014 0.000 2.131 240 L HA 0.140 4.487 4.340 0.010 0.000 0.206 240 L C 3.019 179.882 176.870 -0.013 0.000 1.087 240 L CA 1.062 55.889 54.840 -0.021 0.000 0.767 240 L CB -0.463 41.574 42.059 -0.038 0.000 0.917 240 L HN 0.256 nan 8.230 nan 0.000 0.441 241 K N 0.633 121.029 120.400 -0.006 0.000 2.002 241 K HA -0.196 4.130 4.320 0.010 0.000 0.209 241 K C 2.165 178.764 176.600 -0.002 0.000 1.048 241 K CA 1.516 57.801 56.287 -0.003 0.000 0.930 241 K CB -0.089 32.413 32.500 0.002 0.000 0.714 241 K HN 0.251 nan 8.250 nan 0.000 0.438 242 A N 1.518 124.337 122.820 -0.001 0.000 1.940 242 A HA -0.170 4.156 4.320 0.010 0.000 0.219 242 A C 1.920 179.502 177.584 -0.002 0.000 1.176 242 A CA 1.568 53.605 52.037 -0.000 0.000 0.631 242 A CB -0.223 18.778 19.000 0.002 0.000 0.814 242 A HN 0.195 nan 8.150 nan 0.000 0.446 243 K N -1.008 119.389 120.400 -0.004 0.000 2.166 243 K HA 0.250 4.576 4.320 0.010 0.000 0.201 243 K C 1.540 178.136 176.600 -0.007 0.000 1.052 243 K CA 0.733 57.016 56.287 -0.006 0.000 0.969 243 K CB -0.074 32.421 32.500 -0.008 0.000 0.761 243 K HN 0.516 nan 8.250 nan 0.000 0.459 244 L N -0.984 120.234 121.223 -0.008 0.000 2.749 244 L HA 0.201 4.547 4.340 0.010 0.000 0.242 244 L C 0.903 177.769 176.870 -0.007 0.000 1.103 244 L CA 0.393 55.228 54.840 -0.009 0.000 0.906 244 L CB 0.407 42.457 42.059 -0.014 0.000 1.228 244 L HN 0.323 nan 8.230 nan 0.000 0.517 245 G N 1.787 110.584 108.800 -0.006 0.000 2.143 245 G HA2 -0.266 3.700 3.960 0.010 0.000 0.248 245 G HA3 -0.266 3.700 3.960 0.010 0.000 0.248 245 G C -0.002 174.896 174.900 -0.004 0.000 0.991 245 G CA 0.478 45.576 45.100 -0.004 0.000 0.689 245 G HN 0.274 nan 8.290 nan 0.000 0.522 246 L N -2.493 118.726 121.223 -0.006 0.000 2.317 246 L HA 0.894 5.240 4.340 0.010 0.000 0.281 246 L C 0.058 176.925 176.870 -0.004 0.000 1.024 246 L CA -1.538 53.298 54.840 -0.006 0.000 0.810 246 L CB 1.202 43.255 42.059 -0.010 0.000 1.240 246 L HN -0.102 nan 8.230 nan 0.000 0.427 247 E N 3.103 123.302 120.200 -0.001 0.000 2.257 247 E HA 0.284 4.641 4.350 0.010 0.000 0.278 247 E C -0.632 175.970 176.600 0.003 0.000 1.049 247 E CA -0.089 56.312 56.400 0.003 0.000 0.876 247 E CB 0.958 30.661 29.700 0.005 0.000 1.035 247 E HN 0.384 nan 8.360 nan 0.000 0.419 248 K N 2.776 123.180 120.400 0.007 0.000 2.328 248 K HA 0.524 4.851 4.320 0.010 0.000 0.246 248 K C -2.398 174.220 176.600 0.030 0.000 0.955 248 K CA -2.331 53.962 56.287 0.010 0.000 0.817 248 K CB 0.977 33.474 32.500 -0.006 0.000 1.208 248 K HN 0.192 nan 8.250 nan 0.000 0.432 249 P HA 0.221 nan 4.420 nan 0.000 0.269 249 P C -2.503 174.855 177.300 0.097 0.000 1.209 249 P CA -1.113 62.024 63.100 0.062 0.000 0.776 249 P CB -0.309 31.433 31.700 0.070 0.000 0.876 250 P HA -0.017 nan 4.420 nan 0.000 0.260 250 P C -1.176 176.207 177.300 0.137 0.000 1.172 250 P CA 0.911 64.060 63.100 0.081 0.000 0.760 250 P CB -0.089 31.633 31.700 0.036 0.000 0.773 251 Y N 3.391 123.691 120.300 -0.000 0.000 2.313 251 Y HA 0.411 4.967 4.550 0.010 0.000 0.320 251 Y C -1.457 174.443 175.900 0.001 0.000 1.171 251 Y CA -0.754 57.346 58.100 -0.000 0.000 1.093 251 Y CB 1.134 39.594 38.460 -0.000 0.000 1.224 251 Y HN 0.125 nan 8.280 nan 0.000 0.421 252 L N 7.064 128.306 121.223 0.031 0.000 2.362 252 L HA 0.645 4.991 4.340 0.010 0.000 0.271 252 L C -0.918 175.982 176.870 0.050 0.000 1.002 252 L CA -1.039 53.841 54.840 0.066 0.000 0.818 252 L CB 2.325 44.382 42.059 -0.003 0.000 1.298 252 L HN 0.563 nan 8.230 nan 0.000 0.420 253 I N 3.773 124.406 120.570 0.105 0.000 2.410 253 I HA 0.323 4.499 4.170 0.010 0.000 0.286 253 I C -1.098 175.050 176.117 0.051 0.000 1.009 253 I CA -0.644 60.706 61.300 0.085 0.000 1.111 253 I CB 1.944 40.022 38.000 0.129 0.000 1.262 253 I HN 0.216 nan 8.210 nan 0.000 0.443 254 L N 5.503 126.744 121.223 0.031 0.000 2.313 254 L HA 0.564 4.910 4.340 0.010 0.000 0.283 254 L C 0.520 177.413 176.870 0.039 0.000 1.013 254 L CA -0.331 54.526 54.840 0.029 0.000 0.816 254 L CB 1.568 43.635 42.059 0.013 0.000 1.236 254 L HN 0.613 nan 8.230 nan 0.000 0.419 255 G N 2.813 111.642 108.800 0.049 0.000 2.350 255 G HA2 0.602 4.569 3.960 0.010 0.000 0.306 255 G HA3 0.602 4.569 3.960 0.010 0.000 0.306 255 G C -0.458 174.490 174.900 0.081 0.000 1.094 255 G CA -0.146 44.991 45.100 0.062 0.000 0.953 255 G HN 0.783 nan 8.290 nan 0.000 0.420 256 A N 1.646 124.534 122.820 0.113 0.000 2.325 256 A HA 0.743 5.069 4.320 0.010 0.000 0.333 256 A C -0.361 177.386 177.584 0.272 0.000 1.155 256 A CA -0.651 51.501 52.037 0.192 0.000 0.814 256 A CB 1.452 20.571 19.000 0.199 0.000 1.206 256 A HN 1.263 nan 8.150 nan 0.000 0.482 257 C N 1.625 121.064 119.300 0.232 0.000 2.782 257 C HA 0.669 5.135 4.460 0.010 0.000 0.328 257 C C -0.619 174.194 174.990 -0.295 0.000 1.145 257 C CA -0.751 58.296 59.018 0.049 0.000 1.358 257 C CB 0.673 28.422 27.740 0.016 0.000 1.841 257 C HN 1.026 nan 8.230 nan 0.000 0.477 258 N N 4.309 122.573 118.700 -0.726 0.000 2.457 258 N HA 0.446 5.192 4.740 0.010 0.000 0.250 258 N C -1.790 173.528 175.510 -0.319 0.000 0.982 258 N CA -1.299 51.313 53.050 -0.729 0.000 0.941 258 N CB 1.645 39.424 38.487 -1.181 0.000 1.120 258 N HN 0.438 nan 8.380 nan 0.000 0.505 259 P HA -0.216 nan 4.420 nan 0.000 0.216 259 P C 0.912 178.159 177.300 -0.088 0.000 1.153 259 P CA 0.988 64.024 63.100 -0.107 0.000 0.858 259 P CB 0.120 31.775 31.700 -0.076 0.000 0.789 260 N N -0.226 118.416 118.700 -0.097 0.000 2.120 260 N HA -0.126 4.620 4.740 0.010 0.000 0.188 260 N C 1.662 177.140 175.510 -0.053 0.000 1.024 260 N CA 1.179 54.190 53.050 -0.064 0.000 0.852 260 N CB -0.403 38.050 38.487 -0.057 0.000 1.003 260 N HN 0.118 nan 8.380 nan 0.000 0.424 261 L N 0.656 121.830 121.223 -0.081 0.000 2.093 261 L HA -0.057 4.289 4.340 0.010 0.000 0.208 261 L C 2.714 179.586 176.870 0.004 0.000 1.085 261 L CA 1.012 55.834 54.840 -0.029 0.000 0.755 261 L CB -0.496 41.539 42.059 -0.039 0.000 0.904 261 L HN 0.154 nan 8.230 nan 0.000 0.435 262 A N 0.268 123.074 122.820 -0.024 0.000 1.877 262 A HA -0.171 4.155 4.320 0.010 0.000 0.216 262 A C 2.563 180.146 177.584 -0.001 0.000 1.186 262 A CA 1.727 53.768 52.037 0.006 0.000 0.620 262 A CB -0.710 18.284 19.000 -0.010 0.000 0.822 262 A HN 0.383 nan 8.150 nan 0.000 0.443 263 A N -0.205 122.606 122.820 -0.016 0.000 1.883 263 A HA -0.208 4.118 4.320 0.010 0.000 0.217 263 A C 2.248 179.826 177.584 -0.010 0.000 1.186 263 A CA 1.816 53.844 52.037 -0.015 0.000 0.624 263 A CB -0.481 18.507 19.000 -0.020 0.000 0.822 263 A HN 0.538 nan 8.150 nan 0.000 0.444 264 R N -0.686 119.811 120.500 -0.004 0.000 2.115 264 R HA -0.008 4.338 4.340 0.010 0.000 0.230 264 R C 2.433 178.735 176.300 0.002 0.000 1.111 264 R CA 1.092 57.194 56.100 0.003 0.000 0.976 264 R CB -0.412 29.896 30.300 0.014 0.000 0.870 264 R HN 0.532 nan 8.270 nan 0.000 0.445 265 A N 0.898 123.725 122.820 0.012 0.000 1.902 265 A HA -0.128 4.198 4.320 0.010 0.000 0.217 265 A C 2.075 179.625 177.584 -0.057 0.000 1.181 265 A CA 1.154 53.181 52.037 -0.016 0.000 0.623 265 A CB -0.476 18.541 19.000 0.028 0.000 0.818 265 A HN 0.194 nan 8.150 nan 0.000 0.443 266 L N -0.538 120.663 121.223 -0.036 0.000 2.201 266 L HA -0.180 4.166 4.340 0.010 0.000 0.212 266 L C 2.504 179.353 176.870 -0.036 0.000 1.105 266 L CA 1.331 56.147 54.840 -0.039 0.000 0.775 266 L CB -0.454 41.591 42.059 -0.024 0.000 0.913 266 L HN 0.475 nan 8.230 nan 0.000 0.440 267 E N 0.085 120.268 120.200 -0.028 0.000 2.072 267 E HA -0.194 4.162 4.350 0.010 0.000 0.191 267 E C 2.358 178.940 176.600 -0.031 0.000 0.985 267 E CA 1.084 57.469 56.400 -0.024 0.000 0.801 267 E CB -0.168 29.522 29.700 -0.016 0.000 0.750 267 E HN 0.514 nan 8.360 nan 0.000 0.452 268 A N 0.867 123.664 122.820 -0.038 0.000 1.902 268 A HA -0.068 4.258 4.320 0.010 0.000 0.217 268 A C 1.202 178.748 177.584 -0.063 0.000 1.181 268 A CA 0.854 52.864 52.037 -0.046 0.000 0.623 268 A CB 0.054 19.023 19.000 -0.053 0.000 0.818 268 A HN 0.194 nan 8.150 nan 0.000 0.443 269 L N -1.157 120.016 121.223 -0.083 0.000 2.529 269 L HA 0.461 4.807 4.340 0.010 0.000 0.260 269 L C -2.452 174.372 176.870 -0.076 0.000 0.997 269 L CA -1.615 53.172 54.840 -0.089 0.000 0.885 269 L CB 1.793 43.771 42.059 -0.134 0.000 1.185 269 L HN -0.095 nan 8.230 nan 0.000 0.442 270 P HA -0.166 nan 4.420 nan 0.000 0.217 270 P C 0.360 177.636 177.300 -0.040 0.000 1.148 270 P CA 1.339 64.415 63.100 -0.040 0.000 0.834 270 P CB 0.405 32.088 31.700 -0.030 0.000 0.783 271 E N -1.508 118.664 120.200 -0.046 0.000 2.502 271 E HA 0.045 4.401 4.350 0.010 0.000 0.194 271 E C 1.612 178.181 176.600 -0.052 0.000 1.062 271 E CA -0.007 56.368 56.400 -0.041 0.000 0.867 271 E CB -0.871 28.807 29.700 -0.037 0.000 0.888 271 E HN 0.273 nan 8.360 nan 0.000 0.510 272 I N 0.251 120.774 120.570 -0.079 0.000 2.916 272 I HA -0.118 4.059 4.170 0.010 0.000 0.267 272 I C 1.882 177.973 176.117 -0.044 0.000 1.263 272 I CA 0.530 61.768 61.300 -0.104 0.000 1.471 272 I CB 0.038 37.922 38.000 -0.193 0.000 1.089 272 I HN 0.230 nan 8.210 nan 0.000 0.468 273 G N 0.793 109.578 108.800 -0.025 0.000 2.479 273 G HA2 -0.238 3.728 3.960 0.010 0.000 0.220 273 G HA3 -0.238 3.728 3.960 0.010 0.000 0.220 273 G C 1.511 176.417 174.900 0.009 0.000 1.115 273 G CA 0.445 45.544 45.100 -0.001 0.000 0.757 273 G HN 0.432 nan 8.290 nan 0.000 0.560 274 L N -0.850 120.373 121.223 0.001 0.000 2.450 274 L HA 0.049 4.395 4.340 0.010 0.000 0.224 274 L C 2.059 178.947 176.870 0.029 0.000 1.149 274 L CA 0.211 55.058 54.840 0.011 0.000 0.816 274 L CB -0.052 42.009 42.059 0.003 0.000 0.932 274 L HN 0.165 nan 8.230 nan 0.000 0.449 275 L N -1.599 119.649 121.223 0.041 0.000 2.701 275 L HA 0.244 4.590 4.340 0.010 0.000 0.238 275 L C 0.505 177.443 176.870 0.112 0.000 1.106 275 L CA 0.435 55.326 54.840 0.085 0.000 0.898 275 L CB 0.305 42.433 42.059 0.114 0.000 1.188 275 L HN 0.017 nan 8.230 nan 0.000 0.508 276 L N 0.572 121.848 121.223 0.089 0.000 2.399 276 L HA 0.410 4.756 4.340 0.010 0.000 0.265 276 L C -1.664 175.251 176.870 0.075 0.000 1.089 276 L CA -1.636 53.263 54.840 0.098 0.000 0.802 276 L CB 0.663 42.770 42.059 0.080 0.000 1.180 276 L HN -0.020 nan 8.230 nan 0.000 0.454 277 P HA 0.145 nan 4.420 nan 0.000 0.332 277 P C -1.125 176.244 177.300 0.115 0.000 1.298 277 P CA -0.646 62.516 63.100 0.103 0.000 0.755 277 P CB 0.660 32.415 31.700 0.092 0.000 1.465 278 C N 0.774 120.157 119.300 0.139 0.000 2.373 278 C HA 0.279 4.746 4.460 0.010 0.000 0.354 278 C C 0.401 175.431 174.990 0.067 0.000 1.249 278 C CA -0.496 58.587 59.018 0.109 0.000 1.784 278 C CB -2.488 25.335 27.740 0.139 0.000 2.408 278 C HN 0.345 nan 8.230 nan 0.000 0.542 279 N N 3.627 122.354 118.700 0.046 0.000 2.513 279 N HA 0.358 5.104 4.740 0.010 0.000 0.268 279 N C -0.887 174.623 175.510 0.000 0.000 1.180 279 N CA -0.248 52.822 53.050 0.033 0.000 0.948 279 N CB 0.983 39.496 38.487 0.043 0.000 1.083 279 N HN 0.538 nan 8.380 nan 0.000 0.455 280 V N 3.102 123.012 119.914 -0.006 0.000 2.409 280 V HA 0.261 4.388 4.120 0.010 0.000 0.291 280 V C 0.070 176.137 176.094 -0.045 0.000 1.020 280 V CA -0.768 61.509 62.300 -0.038 0.000 0.848 280 V CB 1.666 33.460 31.823 -0.047 0.000 0.990 280 V HN 0.314 nan 8.190 nan 0.000 0.430 281 V N 6.575 126.442 119.914 -0.079 0.000 2.481 281 V HA 0.514 4.640 4.120 0.010 0.000 0.286 281 V C -0.430 175.541 176.094 -0.205 0.000 1.042 281 V CA -0.434 61.769 62.300 -0.161 0.000 0.928 281 V CB 1.664 33.374 31.823 -0.189 0.000 0.986 281 V HN 0.636 nan 8.190 nan 0.000 0.462 282 L N 6.534 127.609 121.223 -0.246 0.000 2.356 282 L HA 0.730 5.076 4.340 0.010 0.000 0.277 282 L C -0.075 176.597 176.870 -0.329 0.000 0.996 282 L CA -0.294 54.415 54.840 -0.217 0.000 0.822 282 L CB 1.719 43.704 42.059 -0.123 0.000 1.256 282 L HN 0.759 nan 8.230 nan 0.000 0.413 283 R N 1.018 121.339 120.500 -0.300 0.000 2.621 283 R HA 0.511 4.857 4.340 0.010 0.000 0.284 283 R C -0.755 175.477 176.300 -0.114 0.000 0.998 283 R CA -0.818 55.106 56.100 -0.294 0.000 0.895 283 R CB 1.705 31.722 30.300 -0.472 0.000 1.195 283 R HN 0.553 nan 8.270 nan 0.000 0.450 284 E N 2.122 122.296 120.200 -0.043 0.000 2.585 284 E HA 0.134 4.490 4.350 0.010 0.000 0.252 284 E C -0.770 175.827 176.600 -0.005 0.000 0.981 284 E CA 0.259 56.652 56.400 -0.011 0.000 0.943 284 E CB 0.598 30.307 29.700 0.016 0.000 0.923 284 E HN 0.634 nan 8.360 nan 0.000 0.486 285 A N 4.156 126.968 122.820 -0.013 0.000 2.468 285 A HA 0.282 4.608 4.320 0.010 0.000 0.270 285 A C 0.724 178.308 177.584 -0.001 0.000 1.217 285 A CA -0.561 51.472 52.037 -0.006 0.000 0.908 285 A CB 0.918 19.908 19.000 -0.018 0.000 1.423 285 A HN 0.701 nan 8.150 nan 0.000 0.459 286 E N 0.198 120.397 120.200 -0.000 0.000 2.007 286 E HA -0.128 4.228 4.350 0.010 0.000 0.194 286 E C 0.691 177.289 176.600 -0.004 0.000 0.999 286 E CA 2.096 58.496 56.400 0.000 0.000 0.811 286 E CB -0.254 29.447 29.700 0.001 0.000 0.762 286 E HN 0.673 nan 8.360 nan 0.000 0.450 287 E N -0.332 119.864 120.200 -0.007 0.000 2.338 287 E HA 0.466 4.822 4.350 0.010 0.000 0.231 287 E C 0.399 176.992 176.600 -0.012 0.000 1.231 287 E CA 0.144 56.538 56.400 -0.008 0.000 1.490 287 E CB 0.319 30.014 29.700 -0.009 0.000 1.360 287 E HN 0.338 nan 8.360 nan 0.000 0.435 288 G N -0.361 108.431 108.800 -0.013 0.000 2.250 288 G HA2 -0.141 3.825 3.960 0.010 0.000 0.196 288 G HA3 -0.141 3.825 3.960 0.010 0.000 0.196 288 G C -1.223 173.663 174.900 -0.023 0.000 1.308 288 G CA -0.759 44.331 45.100 -0.016 0.000 1.207 288 G HN 0.073 nan 8.290 nan 0.000 0.505 289 V N 1.745 121.641 119.914 -0.030 0.000 2.347 289 V HA 0.560 4.686 4.120 0.010 0.000 0.280 289 V C 0.331 176.392 176.094 -0.054 0.000 1.021 289 V CA -0.229 62.044 62.300 -0.044 0.000 0.847 289 V CB 1.241 33.037 31.823 -0.044 0.000 0.990 289 V HN 0.764 nan 8.190 nan 0.000 0.444 290 E N 4.392 124.551 120.200 -0.068 0.000 2.227 290 E HA 0.473 4.829 4.350 0.010 0.000 0.282 290 E C -1.242 175.301 176.600 -0.096 0.000 1.015 290 E CA -0.463 55.895 56.400 -0.071 0.000 0.823 290 E CB 1.632 31.294 29.700 -0.063 0.000 1.081 290 E HN 0.480 nan 8.360 nan 0.000 0.396 291 V N 5.899 125.765 119.914 -0.081 0.000 2.394 291 V HA 0.310 4.436 4.120 0.010 0.000 0.282 291 V C -0.482 175.562 176.094 -0.082 0.000 1.031 291 V CA -0.717 61.530 62.300 -0.088 0.000 0.881 291 V CB 1.023 32.802 31.823 -0.074 0.000 0.982 291 V HN 0.561 nan 8.190 nan 0.000 0.451 292 L N 6.344 127.513 121.223 -0.090 0.000 2.365 292 L HA 0.635 4.981 4.340 0.010 0.000 0.273 292 L C -0.398 176.429 176.870 -0.071 0.000 1.000 292 L CA -0.102 54.694 54.840 -0.072 0.000 0.819 292 L CB 1.732 43.754 42.059 -0.062 0.000 1.284 292 L HN 0.430 nan 8.230 nan 0.000 0.418 293 I N 1.803 122.330 120.570 -0.072 0.000 2.436 293 I HA 0.319 4.496 4.170 0.010 0.000 0.289 293 I C -0.002 176.073 176.117 -0.070 0.000 1.010 293 I CA -0.740 60.510 61.300 -0.084 0.000 1.098 293 I CB 1.889 39.817 38.000 -0.120 0.000 1.266 293 I HN 0.653 nan 8.210 nan 0.000 0.434 294 Q N 4.481 124.248 119.800 -0.055 0.000 2.286 294 Q HA -0.057 4.289 4.340 0.010 0.000 0.290 294 Q C -0.519 175.434 176.000 -0.077 0.000 1.049 294 Q CA 0.244 56.020 55.803 -0.044 0.000 0.923 294 Q CB 0.691 29.419 28.738 -0.017 0.000 1.183 294 Q HN 0.433 nan 8.270 nan 0.000 0.383 295 D N 5.333 125.685 120.400 -0.080 0.000 2.313 295 D HA 0.161 4.808 4.640 0.010 0.000 0.239 295 D C -1.990 174.214 176.300 -0.160 0.000 1.142 295 D CA -2.290 51.645 54.000 -0.108 0.000 0.847 295 D CB 1.550 42.300 40.800 -0.083 0.000 1.082 295 D HN 0.341 nan 8.370 nan 0.000 0.480 296 P HA -0.148 nan 4.420 nan 0.000 0.216 296 P C 0.982 177.920 177.300 -0.602 0.000 1.150 296 P CA 1.434 64.244 63.100 -0.483 0.000 0.843 296 P CB 0.316 31.736 31.700 -0.467 0.000 0.787 297 K N -0.167 120.035 120.400 -0.329 0.000 2.063 297 K HA -0.175 4.152 4.320 0.010 0.000 0.208 297 K C 2.055 178.595 176.600 -0.100 0.000 1.048 297 K CA 1.434 57.604 56.287 -0.195 0.000 0.928 297 K CB -0.357 32.081 32.500 -0.103 0.000 0.713 297 K HN 0.299 nan 8.250 nan 0.000 0.442 298 E N 0.209 120.358 120.200 -0.086 0.000 2.076 298 E HA -0.126 4.230 4.350 0.010 0.000 0.190 298 E C 2.001 178.611 176.600 0.016 0.000 0.979 298 E CA 0.703 57.089 56.400 -0.023 0.000 0.807 298 E CB -0.007 29.678 29.700 -0.024 0.000 0.761 298 E HN 0.109 nan 8.360 nan 0.000 0.454 299 M N 0.337 119.933 119.600 -0.006 0.000 2.082 299 M HA -0.147 4.339 4.480 0.010 0.000 0.258 299 M C 1.686 178.153 176.300 0.278 0.000 1.069 299 M CA 1.595 56.955 55.300 0.101 0.000 1.102 299 M CB -0.587 32.061 32.600 0.081 0.000 1.336 299 M HN 0.132 nan 8.290 nan 0.000 0.404 300 F N -0.801 119.159 119.950 0.016 0.000 2.494 300 F HA -0.196 4.334 4.527 0.005 0.000 0.298 300 F C 2.107 177.914 175.800 0.012 0.000 1.106 300 F CA -0.072 57.937 58.000 0.015 0.000 1.452 300 F CB -0.400 38.610 39.000 0.016 0.000 1.085 300 F HN 0.198 nan 8.300 nan 0.000 0.569 301 R N 0.559 121.170 120.500 0.184 0.000 2.120 301 R HA -0.145 4.201 4.340 0.010 0.000 0.234 301 R C 2.223 178.570 176.300 0.079 0.000 1.123 301 R CA 1.643 57.806 56.100 0.104 0.000 0.975 301 R CB -0.971 29.369 30.300 0.067 0.000 0.866 301 R HN 0.350 nan 8.270 nan 0.000 0.446 302 V N -0.490 119.474 119.914 0.082 0.000 2.828 302 V HA -0.091 4.035 4.120 0.010 0.000 0.260 302 V C 1.093 177.209 176.094 0.037 0.000 1.101 302 V CA 0.919 63.252 62.300 0.055 0.000 1.123 302 V CB -0.677 31.180 31.823 0.056 0.000 0.704 302 V HN -0.061 nan 8.190 nan 0.000 0.493 303 L N 0.457 121.703 121.223 0.039 0.000 2.466 303 L HA 0.510 4.856 4.340 0.010 0.000 0.257 303 L C -2.004 174.866 176.870 0.001 0.000 1.189 303 L CA -2.466 52.373 54.840 -0.002 0.000 0.813 303 L CB -0.391 41.640 42.059 -0.047 0.000 1.118 303 L HN 0.097 nan 8.230 nan 0.000 0.471 304 P HA -0.008 nan 4.420 nan 0.000 0.266 304 P C 0.688 177.989 177.300 0.000 0.000 1.193 304 P CA -0.013 63.083 63.100 -0.006 0.000 0.770 304 P CB 0.506 32.197 31.700 -0.015 0.000 0.836 305 E N 2.329 122.533 120.200 0.006 0.000 2.097 305 E HA -0.284 4.073 4.350 0.010 0.000 0.196 305 E C 1.811 178.415 176.600 0.007 0.000 1.000 305 E CA 1.759 58.165 56.400 0.011 0.000 0.804 305 E CB -0.281 29.426 29.700 0.011 0.000 0.740 305 E HN 0.516 nan 8.360 nan 0.000 0.454 306 A N 0.465 123.285 122.820 0.001 0.000 2.032 306 A HA -0.211 4.115 4.320 0.010 0.000 0.221 306 A C 2.287 179.868 177.584 -0.007 0.000 1.165 306 A CA 2.408 54.444 52.037 -0.003 0.000 0.645 306 A CB -0.776 18.220 19.000 -0.006 0.000 0.807 306 A HN 0.472 nan 8.150 nan 0.000 0.453 307 T N -3.833 110.712 114.554 -0.014 0.000 3.037 307 T HA 0.028 4.384 4.350 0.010 0.000 0.251 307 T C 1.685 176.379 174.700 -0.010 0.000 1.079 307 T CA 0.616 62.699 62.100 -0.028 0.000 1.067 307 T CB -0.103 68.727 68.868 -0.063 0.000 0.948 307 T HN 0.489 nan 8.240 nan 0.000 0.496 308 Q N 1.414 121.223 119.800 0.015 0.000 2.030 308 Q HA -0.086 4.261 4.340 0.010 0.000 0.204 308 Q C 2.558 178.594 176.000 0.060 0.000 0.986 308 Q CA 1.273 57.107 55.803 0.052 0.000 0.843 308 Q CB -0.307 28.463 28.738 0.054 0.000 0.904 308 Q HN 0.500 nan 8.270 nan 0.000 0.420 309 R N 0.749 121.273 120.500 0.039 0.000 2.083 309 R HA -0.084 4.263 4.340 0.010 0.000 0.237 309 R C 2.214 178.538 176.300 0.039 0.000 1.137 309 R CA 1.406 57.528 56.100 0.037 0.000 0.951 309 R CB -1.078 29.236 30.300 0.024 0.000 0.851 309 R HN 0.306 nan 8.270 nan 0.000 0.434 310 A N 1.209 124.045 122.820 0.026 0.000 1.972 310 A HA -0.069 4.257 4.320 0.010 0.000 0.219 310 A C 2.337 179.946 177.584 0.042 0.000 1.169 310 A CA 1.066 53.116 52.037 0.023 0.000 0.635 310 A CB -0.445 18.557 19.000 0.004 0.000 0.810 310 A HN 0.200 nan 8.150 nan 0.000 0.446 311 L N -1.172 120.087 121.223 0.059 0.000 2.418 311 L HA -0.020 4.327 4.340 0.010 0.000 0.218 311 L C 2.926 179.927 176.870 0.218 0.000 1.125 311 L CA 0.508 55.428 54.840 0.132 0.000 0.835 311 L CB -0.361 41.752 42.059 0.090 0.000 0.953 311 L HN 0.426 nan 8.230 nan 0.000 0.454 312 A N 1.295 124.204 122.820 0.148 0.000 1.917 312 A HA -0.144 4.182 4.320 0.010 0.000 0.219 312 A C -0.199 177.439 177.584 0.089 0.000 1.182 312 A CA 1.802 53.909 52.037 0.116 0.000 0.633 312 A CB -1.680 17.363 19.000 0.072 0.000 0.819 312 A HN 0.301 nan 8.150 nan 0.000 0.448 313 P HA -0.047 nan 4.420 nan 0.000 0.222 313 P C 1.726 179.069 177.300 0.072 0.000 1.153 313 P CA 1.416 64.551 63.100 0.059 0.000 0.798 313 P CB -0.360 31.367 31.700 0.046 0.000 0.796 314 V N -1.128 118.851 119.914 0.108 0.000 2.358 314 V HA -0.130 3.996 4.120 0.010 0.000 0.246 314 V C 2.234 178.398 176.094 0.116 0.000 1.047 314 V CA 2.038 64.413 62.300 0.125 0.000 1.035 314 V CB -1.840 30.077 31.823 0.158 0.000 0.658 314 V HN 0.063 nan 8.190 nan 0.000 0.452 315 A N -0.273 122.615 122.820 0.112 0.000 1.933 315 A HA -0.178 4.148 4.320 0.010 0.000 0.218 315 A C 2.236 179.783 177.584 -0.062 0.000 1.175 315 A CA 1.844 53.821 52.037 -0.100 0.000 0.628 315 A CB -0.671 18.173 19.000 -0.259 0.000 0.814 315 A HN 0.615 nan 8.150 nan 0.000 0.444 316 E N -0.437 119.759 120.200 -0.007 0.000 2.051 316 E HA -0.209 4.147 4.350 0.010 0.000 0.192 316 E C 2.035 178.641 176.600 0.011 0.000 0.991 316 E CA 1.593 57.990 56.400 -0.004 0.000 0.799 316 E CB -0.222 29.484 29.700 0.011 0.000 0.748 316 E HN 0.705 nan 8.360 nan 0.000 0.449 317 E N 0.832 121.052 120.200 0.034 0.000 2.077 317 E HA -0.127 4.229 4.350 0.010 0.000 0.193 317 E C 1.846 178.500 176.600 0.089 0.000 0.989 317 E CA 1.518 57.950 56.400 0.053 0.000 0.800 317 E CB -0.329 29.404 29.700 0.055 0.000 0.746 317 E HN 0.189 nan 8.360 nan 0.000 0.452 318 A N 1.054 123.939 122.820 0.109 0.000 1.865 318 A HA -0.234 4.092 4.320 0.010 0.000 0.217 318 A C 2.361 179.981 177.584 0.060 0.000 1.191 318 A CA 1.975 54.135 52.037 0.206 0.000 0.623 318 A CB -0.729 18.380 19.000 0.182 0.000 0.826 318 A HN 0.281 nan 8.150 nan 0.000 0.444 319 R N -0.785 119.702 120.500 -0.022 0.000 2.081 319 R HA -0.149 4.197 4.340 0.010 0.000 0.235 319 R C 2.497 178.765 176.300 -0.053 0.000 1.131 319 R CA 2.201 58.259 56.100 -0.071 0.000 0.960 319 R CB -0.594 29.659 30.300 -0.078 0.000 0.856 319 R HN 0.658 nan 8.270 nan 0.000 0.436 320 T N -0.583 113.961 114.554 -0.017 0.000 2.746 320 T HA -0.136 4.221 4.350 0.010 0.000 0.267 320 T C 1.862 176.557 174.700 -0.010 0.000 1.039 320 T CA 1.293 63.386 62.100 -0.011 0.000 1.142 320 T CB -0.134 68.735 68.868 0.001 0.000 0.866 320 T HN 0.361 nan 8.240 nan 0.000 0.444 321 R N 0.392 120.907 120.500 0.025 0.000 2.073 321 R HA 0.093 4.439 4.340 0.010 0.000 0.234 321 R C 2.696 178.932 176.300 -0.106 0.000 1.134 321 R CA 1.652 57.771 56.100 0.031 0.000 0.952 321 R CB -0.691 29.745 30.300 0.228 0.000 0.850 321 R HN 0.392 nan 8.270 nan 0.000 0.433 322 L N 0.682 121.760 121.223 -0.240 0.000 2.012 322 L HA -0.221 4.125 4.340 0.010 0.000 0.210 322 L C 2.587 179.349 176.870 -0.179 0.000 1.073 322 L CA 1.766 56.409 54.840 -0.328 0.000 0.748 322 L CB -0.649 41.191 42.059 -0.365 0.000 0.891 322 L HN 0.282 nan 8.230 nan 0.000 0.431 323 S N -0.428 115.199 115.700 -0.122 0.000 2.402 323 S HA -0.154 4.322 4.470 0.010 0.000 0.229 323 S C 1.971 176.532 174.600 -0.066 0.000 1.021 323 S CA 0.748 58.898 58.200 -0.084 0.000 0.974 323 S CB -0.403 62.758 63.200 -0.064 0.000 0.800 323 S HN 0.360 nan 8.310 nan 0.000 0.484 324 R N 1.800 122.265 120.500 -0.057 0.000 2.070 324 R HA 0.044 4.390 4.340 0.010 0.000 0.233 324 R C 2.806 179.079 176.300 -0.046 0.000 1.137 324 R CA 1.371 57.447 56.100 -0.039 0.000 0.945 324 R CB -0.880 29.408 30.300 -0.019 0.000 0.845 324 R HN 0.510 nan 8.270 nan 0.000 0.430 325 A N 1.502 124.283 122.820 -0.066 0.000 1.908 325 A HA -0.170 4.156 4.320 0.010 0.000 0.218 325 A C 2.119 179.663 177.584 -0.066 0.000 1.181 325 A CA 1.148 53.145 52.037 -0.067 0.000 0.627 325 A CB -0.613 18.327 19.000 -0.100 0.000 0.818 325 A HN 0.248 nan 8.150 nan 0.000 0.445 326 L N 0.758 121.933 121.223 -0.080 0.000 2.056 326 L HA -0.135 4.211 4.340 0.010 0.000 0.207 326 L C 2.766 179.606 176.870 -0.050 0.000 1.078 326 L CA 2.647 57.446 54.840 -0.069 0.000 0.749 326 L CB -0.946 41.067 42.059 -0.077 0.000 0.901 326 L HN 0.620 nan 8.230 nan 0.000 0.433 327 S N 0.175 115.848 115.700 -0.045 0.000 2.442 327 S HA -0.232 4.244 4.470 0.010 0.000 0.236 327 S C 1.924 176.507 174.600 -0.028 0.000 1.007 327 S CA 1.126 59.306 58.200 -0.034 0.000 0.965 327 S CB -0.485 62.697 63.200 -0.030 0.000 0.773 327 S HN 0.699 nan 8.310 nan 0.000 0.504 328 R N 0.413 120.896 120.500 -0.028 0.000 2.300 328 R HA 0.360 4.706 4.340 0.010 0.000 0.199 328 R C 0.693 176.980 176.300 -0.022 0.000 0.920 328 R CA -0.181 55.906 56.100 -0.022 0.000 1.046 328 R CB -0.408 29.881 30.300 -0.018 0.000 0.984 328 R HN 0.360 nan 8.270 nan 0.000 0.493 329 L N 0.000 121.207 121.223 -0.027 0.000 2.949 329 L HA 0.000 4.346 4.340 0.010 0.000 0.249 329 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 329 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502