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 1sfc_1_E DATA FIRST_RESID 28 DATA SEQUENCE SNRRLQQTQA QVDEVVDIMR VNVDKVLERD QKLSELDDRA DALQAGASQF DATA SEQUENCE ETSAAKLKRK YWWKNLKMM 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 28 S HA 0.000 nan 4.470 nan 0.000 0.000 28 S C 0.000 174.600 174.600 -0.000 0.000 0.000 28 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 29 N N 1.855 120.555 118.700 -0.000 0.000 2.413 29 N HA 0.143 4.883 4.740 -0.001 0.000 0.207 29 N C 1.350 176.860 175.510 -0.000 0.000 1.206 29 N CA -0.059 52.991 53.050 -0.000 0.000 0.832 29 N CB -0.142 38.345 38.487 -0.000 0.000 1.037 29 N HN 0.359 nan 8.380 nan 0.000 0.467 30 R N 1.024 121.524 120.500 -0.000 0.000 2.078 30 R HA 0.059 4.398 4.340 -0.001 0.000 0.224 30 R C 1.527 177.827 176.300 -0.000 0.000 1.149 30 R CA 0.717 56.817 56.100 -0.000 0.000 0.916 30 R CB -0.457 29.843 30.300 -0.000 0.000 0.821 30 R HN 0.215 nan 8.270 nan 0.000 0.434 31 R N 1.269 121.769 120.500 -0.000 0.000 2.417 31 R HA -0.114 4.226 4.340 -0.001 0.000 0.220 31 R C 2.072 178.372 176.300 -0.000 0.000 1.128 31 R CA 0.575 56.675 56.100 -0.000 0.000 1.048 31 R CB -0.286 30.014 30.300 -0.000 0.000 0.835 31 R HN 0.315 nan 8.270 nan 0.000 0.483 32 L N -0.242 120.981 121.223 -0.000 0.000 2.265 32 L HA -0.069 4.270 4.340 -0.001 0.000 0.195 32 L C 1.914 178.784 176.870 -0.000 0.000 1.083 32 L CA 0.622 55.462 54.840 -0.000 0.000 0.798 32 L CB -0.053 42.006 42.059 -0.000 0.000 0.989 32 L HN 0.084 nan 8.230 nan 0.000 0.472 33 Q N 0.128 119.928 119.800 -0.000 0.000 2.197 33 Q HA -0.300 4.040 4.340 -0.001 0.000 0.207 33 Q C 2.008 178.008 176.000 -0.000 0.000 0.984 33 Q CA 2.289 58.093 55.803 -0.000 0.000 0.869 33 Q CB -0.199 28.539 28.738 -0.000 0.000 0.906 33 Q HN 0.731 nan 8.270 nan 0.000 0.426 34 Q N -0.481 119.319 119.800 -0.000 0.000 2.137 34 Q HA -0.038 4.301 4.340 -0.001 0.000 0.198 34 Q C 1.667 177.667 176.000 -0.000 0.000 0.960 34 Q CA 1.440 57.243 55.803 -0.000 0.000 0.847 34 Q CB -0.283 28.455 28.738 -0.000 0.000 0.915 34 Q HN 0.075 nan 8.270 nan 0.000 0.448 35 T N 1.054 115.608 114.554 -0.000 0.000 2.867 35 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 35 T C 1.633 176.333 174.700 -0.000 0.000 1.057 35 T CA 1.521 63.621 62.100 -0.000 0.000 1.136 35 T CB -0.096 68.772 68.868 -0.000 0.000 0.874 35 T HN 0.380 nan 8.240 nan 0.000 0.466 36 Q N 1.780 121.580 119.800 -0.000 0.000 1.993 36 Q HA -0.022 4.318 4.340 -0.001 0.000 0.202 36 Q C 2.371 178.371 176.000 -0.000 0.000 0.984 36 Q CA 2.083 57.886 55.803 -0.000 0.000 0.837 36 Q CB -0.842 27.896 28.738 -0.000 0.000 0.902 36 Q HN 0.427 nan 8.270 nan 0.000 0.423 37 A N 1.077 123.897 122.820 -0.000 0.000 1.869 37 A HA -0.375 3.945 4.320 -0.001 0.000 0.218 37 A C 2.113 179.697 177.584 -0.000 0.000 1.203 37 A CA 2.669 54.706 52.037 -0.000 0.000 0.638 37 A CB -1.355 17.645 19.000 -0.000 0.000 0.831 37 A HN 0.768 nan 8.150 nan 0.000 0.450 38 Q N -0.634 119.166 119.800 -0.000 0.000 2.152 38 Q HA -0.151 4.189 4.340 -0.001 0.000 0.206 38 Q C 1.857 177.857 176.000 -0.000 0.000 0.985 38 Q CA 2.135 57.938 55.803 -0.000 0.000 0.863 38 Q CB -0.791 27.947 28.738 -0.000 0.000 0.904 38 Q HN 0.356 nan 8.270 nan 0.000 0.422 39 V N 2.246 122.160 119.914 -0.000 0.000 2.343 39 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 39 V C 1.830 177.924 176.094 -0.000 0.000 1.051 39 V CA 2.172 64.472 62.300 -0.000 0.000 1.036 39 V CB -0.655 31.168 31.823 -0.000 0.000 0.654 39 V HN 0.386 nan 8.190 nan 0.000 0.451 40 D N -0.373 120.027 120.400 -0.000 0.000 2.133 40 D HA -0.212 4.427 4.640 -0.001 0.000 0.195 40 D C 2.180 178.480 176.300 -0.000 0.000 0.997 40 D CA 1.587 55.587 54.000 -0.000 0.000 0.840 40 D CB -0.129 40.671 40.800 -0.000 0.000 0.947 40 D HN 0.605 nan 8.370 nan 0.000 0.452 41 E N 0.381 120.580 120.200 -0.000 0.000 2.051 41 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 41 E C 2.104 178.704 176.600 -0.000 0.000 0.991 41 E CA 0.806 57.206 56.400 -0.000 0.000 0.799 41 E CB 0.166 29.866 29.700 -0.000 0.000 0.748 41 E HN 0.019 nan 8.360 nan 0.000 0.449 42 V N 0.838 120.752 119.914 -0.000 0.000 2.469 42 V HA -0.234 3.886 4.120 -0.001 0.000 0.251 42 V C 2.436 178.530 176.094 -0.000 0.000 1.064 42 V CA 1.307 63.607 62.300 -0.000 0.000 1.066 42 V CB -0.269 31.554 31.823 -0.000 0.000 0.667 42 V HN 0.207 nan 8.190 nan 0.000 0.461 43 V N 0.120 120.034 119.914 -0.000 0.000 2.343 43 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 43 V C 2.278 178.372 176.094 -0.000 0.000 1.051 43 V CA 2.115 64.415 62.300 -0.000 0.000 1.036 43 V CB -0.648 31.175 31.823 -0.000 0.000 0.654 43 V HN 0.562 nan 8.190 nan 0.000 0.451 44 D N 0.095 120.495 120.400 -0.000 0.000 2.117 44 D HA -0.093 4.547 4.640 -0.001 0.000 0.198 44 D C 2.131 178.431 176.300 -0.000 0.000 0.982 44 D CA 1.320 55.320 54.000 -0.000 0.000 0.828 44 D CB -0.136 40.664 40.800 -0.000 0.000 0.967 44 D HN 0.388 nan 8.370 nan 0.000 0.464 45 I N 0.633 121.203 120.570 -0.000 0.000 2.179 45 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 45 I C 2.447 178.564 176.117 -0.000 0.000 1.088 45 I CA 0.813 62.113 61.300 -0.000 0.000 1.357 45 I CB -0.191 37.809 38.000 -0.000 0.000 1.051 45 I HN -0.011 nan 8.210 nan 0.000 0.409 46 M N -0.054 119.546 119.600 -0.000 0.000 2.099 46 M HA -0.170 4.310 4.480 -0.001 0.000 0.262 46 M C 2.400 178.700 176.300 -0.000 0.000 1.067 46 M CA 1.546 56.846 55.300 -0.000 0.000 1.124 46 M CB -1.275 31.325 32.600 -0.000 0.000 1.353 46 M HN 0.180 nan 8.290 nan 0.000 0.410 47 R N -0.080 120.420 120.500 -0.000 0.000 2.113 47 R HA -0.176 4.164 4.340 -0.001 0.000 0.244 47 R C 2.106 178.406 176.300 -0.000 0.000 1.142 47 R CA 1.835 57.935 56.100 -0.000 0.000 0.953 47 R CB -0.355 29.945 30.300 -0.000 0.000 0.860 47 R HN 0.225 nan 8.270 nan 0.000 0.438 48 V N 1.050 120.964 119.914 -0.000 0.000 2.358 48 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 48 V C 1.796 177.890 176.094 -0.000 0.000 1.047 48 V CA 2.059 64.359 62.300 -0.000 0.000 1.035 48 V CB -0.675 31.148 31.823 -0.000 0.000 0.658 48 V HN 0.479 nan 8.190 nan 0.000 0.452 49 N N 0.167 118.867 118.700 -0.000 0.000 2.069 49 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 49 N C 1.776 177.286 175.510 0.000 0.000 1.031 49 N CA 1.510 54.560 53.050 0.000 0.000 0.852 49 N CB -0.251 38.236 38.487 0.000 0.000 1.018 49 N HN 0.313 nan 8.380 nan 0.000 0.423 50 V N 1.260 121.174 119.914 0.000 0.000 2.453 50 V HA -0.255 3.865 4.120 -0.001 0.000 0.252 50 V C 1.612 177.706 176.094 -0.000 0.000 1.068 50 V CA 1.705 64.005 62.300 0.000 0.000 1.070 50 V CB -0.546 31.277 31.823 -0.000 0.000 0.664 50 V HN 0.272 nan 8.190 nan 0.000 0.461 51 D N 0.152 120.552 120.400 -0.000 0.000 2.077 51 D HA -0.148 4.492 4.640 -0.001 0.000 0.193 51 D C 2.256 178.555 176.300 -0.000 0.000 0.989 51 D CA 1.350 55.350 54.000 -0.000 0.000 0.831 51 D CB -0.181 40.619 40.800 -0.000 0.000 0.979 51 D HN 0.372 nan 8.370 nan 0.000 0.449 52 K N -0.104 120.296 120.400 -0.000 0.000 2.127 52 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 52 K C 2.085 178.685 176.600 0.000 0.000 1.047 52 K CA 1.195 57.482 56.287 -0.000 0.000 0.927 52 K CB -0.218 32.282 32.500 -0.000 0.000 0.716 52 K HN 0.111 nan 8.250 nan 0.000 0.450 53 V N 1.682 121.596 119.914 0.000 0.000 2.358 53 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 53 V C 2.190 178.284 176.094 0.000 0.000 1.047 53 V CA 1.570 63.870 62.300 0.000 0.000 1.035 53 V CB -0.633 31.190 31.823 0.000 0.000 0.658 53 V HN 0.266 nan 8.190 nan 0.000 0.452 54 L N -0.051 121.172 121.223 0.000 0.000 2.191 54 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 54 L C 2.593 179.463 176.870 0.000 0.000 1.103 54 L CA 1.706 56.547 54.840 0.000 0.000 0.769 54 L CB -0.553 41.506 42.059 0.000 0.000 0.908 54 L HN 0.461 nan 8.230 nan 0.000 0.438 55 E N 0.675 120.875 120.200 -0.000 0.000 2.046 55 E HA -0.237 4.113 4.350 -0.001 0.000 0.190 55 E C 2.361 178.961 176.600 0.000 0.000 0.982 55 E CA 0.780 57.180 56.400 -0.000 0.000 0.800 55 E CB 0.103 29.803 29.700 -0.000 0.000 0.756 55 E HN 0.275 nan 8.360 nan 0.000 0.449 56 R N 0.431 120.931 120.500 0.000 0.000 2.120 56 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 56 R C 1.833 178.133 176.300 0.000 0.000 1.123 56 R CA 1.783 57.883 56.100 0.000 0.000 0.975 56 R CB -0.127 30.173 30.300 0.000 0.000 0.866 56 R HN 0.157 nan 8.270 nan 0.000 0.446 57 D N -0.099 120.301 120.400 0.000 0.000 2.097 57 D HA -0.230 4.410 4.640 -0.001 0.000 0.195 57 D C 1.923 178.223 176.300 0.000 0.000 0.989 57 D CA 1.311 55.311 54.000 0.000 0.000 0.827 57 D CB 0.013 40.813 40.800 0.000 0.000 0.966 57 D HN 0.271 nan 8.370 nan 0.000 0.456 58 Q N 0.432 120.232 119.800 0.000 0.000 1.975 58 Q HA -0.241 4.098 4.340 -0.001 0.000 0.205 58 Q C 1.992 177.992 176.000 0.000 0.000 0.990 58 Q CA 1.571 57.374 55.803 0.000 0.000 0.845 58 Q CB -0.077 28.661 28.738 -0.000 0.000 0.913 58 Q HN 0.224 nan 8.270 nan 0.000 0.420 59 K N 0.322 120.722 120.400 0.000 0.000 2.074 59 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 59 K C 2.328 178.928 176.600 0.000 0.000 1.048 59 K CA 1.512 57.799 56.287 0.000 0.000 0.926 59 K CB -0.304 32.196 32.500 0.000 0.000 0.713 59 K HN 0.303 nan 8.250 nan 0.000 0.444 60 L N 0.664 121.887 121.223 0.000 0.000 2.083 60 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 60 L C 2.715 179.585 176.870 0.001 0.000 1.083 60 L CA 0.978 55.819 54.840 0.001 0.000 0.752 60 L CB -0.381 41.679 42.059 0.001 0.000 0.899 60 L HN 0.204 nan 8.230 nan 0.000 0.433 61 S N -0.660 115.041 115.700 0.001 0.000 2.402 61 S HA -0.212 4.258 4.470 -0.001 0.000 0.229 61 S C 1.898 176.499 174.600 0.001 0.000 1.021 61 S CA 1.236 59.437 58.200 0.001 0.000 0.974 61 S CB -0.044 63.157 63.200 0.001 0.000 0.800 61 S HN 0.408 nan 8.310 nan 0.000 0.484 62 E N -0.157 120.044 120.200 0.000 0.000 2.150 62 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 62 E C 1.936 178.536 176.600 0.001 0.000 0.985 62 E CA 0.907 57.307 56.400 0.000 0.000 0.814 62 E CB -0.096 29.604 29.700 -0.000 0.000 0.752 62 E HN 0.417 nan 8.360 nan 0.000 0.466 63 L N 1.126 122.349 121.223 0.001 0.000 2.131 63 L HA -0.073 4.267 4.340 -0.001 0.000 0.206 63 L C 1.847 178.718 176.870 0.002 0.000 1.087 63 L CA 1.696 56.537 54.840 0.001 0.000 0.767 63 L CB -0.262 41.797 42.059 0.001 0.000 0.917 63 L HN 0.062 nan 8.230 nan 0.000 0.441 64 D N -0.556 119.845 120.400 0.002 0.000 2.182 64 D HA -0.206 4.434 4.640 -0.001 0.000 0.201 64 D C 1.557 177.859 176.300 0.003 0.000 0.986 64 D CA 1.238 55.239 54.000 0.002 0.000 0.847 64 D CB 0.079 40.880 40.800 0.002 0.000 0.942 64 D HN 0.420 nan 8.370 nan 0.000 0.467 65 D N -0.505 119.896 120.400 0.002 0.000 2.120 65 D HA -0.017 4.622 4.640 -0.001 0.000 0.202 65 D C 2.272 178.574 176.300 0.003 0.000 0.972 65 D CA 0.414 54.415 54.000 0.002 0.000 0.837 65 D CB -0.100 40.701 40.800 0.002 0.000 0.989 65 D HN 0.245 nan 8.370 nan 0.000 0.469 66 R N 0.933 121.435 120.500 0.002 0.000 2.081 66 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 66 R C 2.321 178.624 176.300 0.004 0.000 1.131 66 R CA 1.191 57.292 56.100 0.002 0.000 0.960 66 R CB -0.263 30.038 30.300 0.001 0.000 0.856 66 R HN 0.068 nan 8.270 nan 0.000 0.436 67 A N 1.116 123.938 122.820 0.004 0.000 1.908 67 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 67 A C 1.758 179.347 177.584 0.007 0.000 1.181 67 A CA 2.024 54.065 52.037 0.006 0.000 0.627 67 A CB -0.532 18.471 19.000 0.005 0.000 0.818 67 A HN 0.308 nan 8.150 nan 0.000 0.445 68 D N -0.702 119.701 120.400 0.006 0.000 2.144 68 D HA 0.042 4.682 4.640 -0.001 0.000 0.200 68 D C 2.051 178.357 176.300 0.009 0.000 0.978 68 D CA 1.333 55.337 54.000 0.007 0.000 0.833 68 D CB -0.147 40.657 40.800 0.006 0.000 0.961 68 D HN 0.351 nan 8.370 nan 0.000 0.470 69 A N -0.041 122.784 122.820 0.008 0.000 1.930 69 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 69 A C 2.035 179.625 177.584 0.011 0.000 1.175 69 A CA 0.930 52.972 52.037 0.008 0.000 0.627 69 A CB -0.711 18.292 19.000 0.005 0.000 0.815 69 A HN 0.364 nan 8.150 nan 0.000 0.443 70 L N -0.037 121.192 121.223 0.011 0.000 2.017 70 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 70 L C 2.523 179.407 176.870 0.024 0.000 1.073 70 L CA 2.628 57.476 54.840 0.014 0.000 0.745 70 L CB -0.765 41.300 42.059 0.011 0.000 0.894 70 L HN 0.599 nan 8.230 nan 0.000 0.432 71 Q N -0.336 119.476 119.800 0.021 0.000 2.167 71 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 71 Q C 1.944 177.961 176.000 0.029 0.000 0.970 71 Q CA 1.797 57.615 55.803 0.025 0.000 0.855 71 Q CB -0.147 28.602 28.738 0.017 0.000 0.911 71 Q HN 0.595 nan 8.270 nan 0.000 0.438 72 A N 0.685 123.519 122.820 0.024 0.000 1.873 72 A HA -0.031 4.289 4.320 -0.001 0.000 0.215 72 A C 2.372 179.978 177.584 0.038 0.000 1.186 72 A CA 1.614 53.667 52.037 0.025 0.000 0.616 72 A CB -1.196 17.815 19.000 0.018 0.000 0.823 72 A HN 0.558 nan 8.150 nan 0.000 0.442 73 G N -0.617 108.205 108.800 0.037 0.000 2.408 73 G HA2 0.055 4.014 3.960 -0.001 0.000 0.217 73 G HA3 0.055 4.014 3.960 -0.001 0.000 0.217 73 G C 1.717 176.672 174.900 0.091 0.000 1.150 73 G CA 1.368 46.498 45.100 0.049 0.000 0.776 73 G HN 0.762 nan 8.290 nan 0.000 0.542 74 A N 0.715 123.588 122.820 0.088 0.000 1.902 74 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 74 A C 2.635 180.299 177.584 0.133 0.000 1.181 74 A CA 2.309 54.429 52.037 0.138 0.000 0.623 74 A CB -0.897 18.161 19.000 0.096 0.000 0.818 74 A HN 0.435 nan 8.150 nan 0.000 0.443 75 S N -1.015 114.730 115.700 0.076 0.000 2.383 75 S HA -0.249 4.220 4.470 -0.001 0.000 0.229 75 S C 2.214 176.845 174.600 0.052 0.000 1.030 75 S CA 1.963 60.191 58.200 0.046 0.000 1.002 75 S CB -0.317 62.900 63.200 0.028 0.000 0.829 75 S HN 0.587 nan 8.310 nan 0.000 0.467 76 Q N -0.121 119.726 119.800 0.078 0.000 2.230 76 Q HA 0.012 4.352 4.340 -0.001 0.000 0.202 76 Q C 1.614 177.699 176.000 0.142 0.000 0.963 76 Q CA 1.361 57.214 55.803 0.084 0.000 0.866 76 Q CB -0.703 28.081 28.738 0.078 0.000 0.931 76 Q HN 0.627 nan 8.270 nan 0.000 0.452 77 F N 1.095 121.049 119.950 0.007 0.000 2.146 77 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 77 F C 1.964 177.771 175.800 0.011 0.000 1.096 77 F CA 1.769 59.775 58.000 0.010 0.000 1.275 77 F CB -0.477 38.529 39.000 0.009 0.000 1.008 77 F HN 0.214 nan 8.300 nan 0.000 0.480 78 E N -0.084 120.022 120.200 -0.156 0.000 2.049 78 E HA -0.233 4.117 4.350 -0.001 0.000 0.198 78 E C 2.033 178.522 176.600 -0.185 0.000 1.007 78 E CA 2.341 58.595 56.400 -0.244 0.000 0.809 78 E CB -0.389 29.251 29.700 -0.100 0.000 0.749 78 E HN 0.392 nan 8.360 nan 0.000 0.450 79 T N 0.506 115.010 114.554 -0.083 0.000 2.699 79 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 79 T C 2.087 176.756 174.700 -0.052 0.000 1.036 79 T CA 1.617 63.685 62.100 -0.053 0.000 1.147 79 T CB -0.217 68.642 68.868 -0.015 0.000 0.862 79 T HN 0.110 nan 8.240 nan 0.000 0.446 80 S N 1.216 116.892 115.700 -0.039 0.000 2.371 80 S HA 0.063 4.533 4.470 -0.001 0.000 0.224 80 S C 2.616 177.182 174.600 -0.057 0.000 1.029 80 S CA 0.787 58.986 58.200 -0.002 0.000 0.978 80 S CB -0.561 62.695 63.200 0.094 0.000 0.833 80 S HN 0.591 nan 8.310 nan 0.000 0.466 81 A N 2.040 124.730 122.820 -0.218 0.000 1.865 81 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 81 A C 2.404 179.924 177.584 -0.107 0.000 1.191 81 A CA 1.920 53.813 52.037 -0.240 0.000 0.623 81 A CB -1.312 17.384 19.000 -0.508 0.000 0.826 81 A HN 0.528 nan 8.150 nan 0.000 0.444 82 A N -0.459 122.294 122.820 -0.112 0.000 1.908 82 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 82 A C 2.095 179.668 177.584 -0.019 0.000 1.181 82 A CA 1.939 53.937 52.037 -0.065 0.000 0.627 82 A CB -0.401 18.553 19.000 -0.076 0.000 0.818 82 A HN 0.412 nan 8.150 nan 0.000 0.445 83 K N -0.754 119.639 120.400 -0.012 0.000 2.057 83 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 83 K C 1.857 178.492 176.600 0.058 0.000 1.049 83 K CA 0.906 57.201 56.287 0.015 0.000 0.931 83 K CB -0.742 31.765 32.500 0.011 0.000 0.714 83 K HN 0.386 nan 8.250 nan 0.000 0.440 84 L N 1.993 123.265 121.223 0.081 0.000 1.994 84 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 84 L C 2.521 179.536 176.870 0.243 0.000 1.071 84 L CA 1.730 56.676 54.840 0.176 0.000 0.745 84 L CB -0.933 41.234 42.059 0.180 0.000 0.892 84 L HN 0.202 nan 8.230 nan 0.000 0.431 85 K N -0.408 120.088 120.400 0.160 0.000 2.044 85 K HA -0.284 4.036 4.320 -0.001 0.000 0.210 85 K C 2.339 179.086 176.600 0.246 0.000 1.049 85 K CA 2.060 58.452 56.287 0.176 0.000 0.927 85 K CB -0.185 32.353 32.500 0.064 0.000 0.713 85 K HN 0.127 nan 8.250 nan 0.000 0.443 86 R N 1.011 121.616 120.500 0.175 0.000 2.091 86 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 86 R C 2.402 178.924 176.300 0.370 0.000 1.136 86 R CA 2.003 58.262 56.100 0.264 0.000 0.959 86 R CB -0.141 30.230 30.300 0.119 0.000 0.856 86 R HN 0.201 nan 8.270 nan 0.000 0.437 87 K N -0.689 119.823 120.400 0.188 0.000 2.002 87 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 87 K C 1.680 178.268 176.600 -0.020 0.000 1.048 87 K CA 1.765 58.075 56.287 0.038 0.000 0.930 87 K CB -0.217 32.193 32.500 -0.150 0.000 0.714 87 K HN 0.241 nan 8.250 nan 0.000 0.438 88 Y N -0.994 119.423 120.300 0.195 0.000 2.439 88 Y HA -0.132 4.418 4.550 -0.001 0.000 0.292 88 Y C 2.011 178.016 175.900 0.175 0.000 1.130 88 Y CA 1.035 59.224 58.100 0.148 0.000 1.254 88 Y CB -0.347 38.179 38.460 0.111 0.000 1.000 88 Y HN 0.384 nan 8.280 nan 0.000 0.554 89 W N -0.086 121.336 121.300 0.203 0.000 2.381 89 W HA -0.230 4.430 4.660 -0.001 0.000 0.301 89 W C 2.342 178.969 176.519 0.180 0.000 1.205 89 W CA 1.414 58.856 57.345 0.163 0.000 1.285 89 W CB -0.733 28.815 29.460 0.146 0.000 1.133 89 W HN 0.269 nan 8.180 nan 0.000 0.521 90 W N 1.849 122.996 121.300 -0.255 0.000 2.409 90 W HA -0.125 4.536 4.660 0.000 0.000 0.299 90 W C 1.978 178.281 176.519 -0.361 0.000 1.203 90 W CA 1.628 58.641 57.345 -0.553 0.000 1.298 90 W CB -0.431 28.889 29.460 -0.235 0.000 1.127 90 W HN -0.117 nan 8.180 nan 0.000 0.528 91 K N 0.500 120.810 120.400 -0.150 0.000 2.002 91 K HA -0.254 4.066 4.320 -0.001 0.000 0.209 91 K C 2.084 178.528 176.600 -0.260 0.000 1.048 91 K CA 1.693 57.850 56.287 -0.217 0.000 0.930 91 K CB -0.739 31.712 32.500 -0.081 0.000 0.714 91 K HN 0.065 nan 8.250 nan 0.000 0.438 92 N N 1.224 119.829 118.700 -0.158 0.000 2.060 92 N HA -0.234 4.505 4.740 -0.001 0.000 0.195 92 N C 1.930 177.271 175.510 -0.282 0.000 1.028 92 N CA 1.453 54.416 53.050 -0.145 0.000 0.861 92 N CB -0.139 38.317 38.487 -0.051 0.000 1.029 92 N HN 0.081 nan 8.380 nan 0.000 0.428 93 L N 1.576 122.509 121.223 -0.484 0.000 2.042 93 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 93 L C 2.289 178.819 176.870 -0.567 0.000 1.076 93 L CA 1.664 56.158 54.840 -0.576 0.000 0.749 93 L CB -0.300 41.219 42.059 -0.900 0.000 0.893 93 L HN 0.103 nan 8.230 nan 0.000 0.432 94 K N -1.377 118.603 120.400 -0.700 0.000 2.288 94 K HA -0.013 4.306 4.320 -0.001 0.000 0.201 94 K C 1.615 178.015 176.600 -0.333 0.000 1.048 94 K CA 0.905 56.842 56.287 -0.584 0.000 0.956 94 K CB -0.029 32.072 32.500 -0.666 0.000 0.746 94 K HN 0.340 nan 8.250 nan 0.000 0.461 95 M N 0.294 119.732 119.600 -0.270 0.000 2.505 95 M HA 0.139 4.619 4.480 -0.001 0.000 0.230 95 M C 0.253 176.471 176.300 -0.135 0.000 1.153 95 M CA 0.204 55.404 55.300 -0.167 0.000 0.997 95 M CB 0.242 32.769 32.600 -0.122 0.000 1.606 95 M HN 0.119 nan 8.290 nan 0.000 0.481 96 M N 0.000 119.505 119.600 -0.158 0.000 2.572 96 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 96 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 96 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 96 M HN 0.000 nan 8.290 nan 0.000 0.411