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 1vp7_1_C DATA FIRST_RESID 9 DATA SEQUENCE PQTDARPLPQ DFETALAELE SLVSAXENGT LPLEQSLSAY RRGVELARVC DATA SEQUENCE QDRLAQAEQQ VKVLEGDLLR P 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 9 P HA 0.000 nan 4.420 nan 0.000 0.000 9 P C 0.000 177.309 177.300 0.015 0.000 0.000 9 P CA 0.000 63.109 63.100 0.014 0.000 0.000 9 P CB 0.000 31.710 31.700 0.016 0.000 0.000 10 Q N 0.820 120.629 119.800 0.015 0.000 2.330 10 Q HA 0.386 4.726 4.340 -0.000 0.000 0.279 10 Q C 0.057 176.066 176.000 0.015 0.000 1.024 10 Q CA 0.788 56.598 55.803 0.013 0.000 0.900 10 Q CB 0.958 29.703 28.738 0.012 0.000 1.221 10 Q HN 0.349 nan 8.270 nan 0.000 0.396 11 T N 1.787 116.347 114.554 0.010 0.000 2.841 11 T HA 0.101 4.451 4.350 -0.000 0.000 0.283 11 T C -0.923 173.779 174.700 0.002 0.000 1.000 11 T CA -0.690 61.414 62.100 0.007 0.000 0.977 11 T CB 1.022 69.893 68.868 0.005 0.000 0.979 11 T HN 0.369 nan 8.240 nan 0.000 0.446 12 D N 2.818 123.217 120.400 -0.002 0.000 2.346 12 D HA 0.300 4.940 4.640 -0.000 0.000 0.260 12 D C 0.656 176.951 176.300 -0.008 0.000 1.252 12 D CA -0.266 53.730 54.000 -0.006 0.000 0.895 12 D CB 1.072 41.866 40.800 -0.010 0.000 1.097 12 D HN 0.587 nan 8.370 nan 0.000 0.489 13 A N 5.112 127.929 122.820 -0.006 0.000 2.275 13 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 13 A C 1.071 178.650 177.584 -0.008 0.000 1.201 13 A CA -0.103 51.930 52.037 -0.006 0.000 0.843 13 A CB 0.092 19.090 19.000 -0.004 0.000 0.873 13 A HN 0.507 nan 8.150 nan 0.000 0.492 14 R N 0.911 121.406 120.500 -0.009 0.000 2.643 14 R HA 0.297 4.637 4.340 -0.000 0.000 0.270 14 R C -2.412 173.880 176.300 -0.012 0.000 1.061 14 R CA -1.451 54.643 56.100 -0.010 0.000 1.107 14 R CB -0.266 30.027 30.300 -0.012 0.000 0.999 14 R HN 0.112 nan 8.270 nan 0.000 0.460 15 P HA -0.101 nan 4.420 nan 0.000 0.265 15 P C -0.887 176.403 177.300 -0.017 0.000 1.187 15 P CA -0.056 63.037 63.100 -0.012 0.000 0.766 15 P CB 0.408 32.102 31.700 -0.010 0.000 0.820 16 L N 6.142 127.355 121.223 -0.018 0.000 2.276 16 L HA 0.424 4.764 4.340 -0.000 0.000 0.286 16 L C -2.092 174.765 176.870 -0.022 0.000 1.061 16 L CA -2.083 52.743 54.840 -0.023 0.000 0.807 16 L CB 0.205 42.249 42.059 -0.024 0.000 1.177 16 L HN 0.294 nan 8.230 nan 0.000 0.429 17 P HA 0.078 nan 4.420 nan 0.000 0.269 17 P C -0.872 176.417 177.300 -0.019 0.000 1.215 17 P CA -0.121 62.964 63.100 -0.025 0.000 0.780 17 P CB 0.688 32.365 31.700 -0.038 0.000 0.898 18 Q N 0.122 119.917 119.800 -0.007 0.000 2.189 18 Q HA 0.090 4.430 4.340 -0.000 0.000 0.223 18 Q C 0.109 176.123 176.000 0.024 0.000 0.828 18 Q CA 0.248 56.054 55.803 0.006 0.000 0.967 18 Q CB 0.782 29.524 28.738 0.007 0.000 1.139 18 Q HN 0.655 nan 8.270 nan 0.000 0.497 19 D N -0.901 119.513 120.400 0.023 0.000 2.181 19 D HA 0.050 4.690 4.640 -0.000 0.000 0.248 19 D C 0.561 176.902 176.300 0.069 0.000 1.020 19 D CA -0.702 53.333 54.000 0.059 0.000 0.891 19 D CB 1.374 42.203 40.800 0.049 0.000 1.187 19 D HN -0.158 nan 8.370 nan 0.000 0.443 20 F N 2.132 122.078 119.950 -0.007 0.000 2.065 20 F HA -0.280 4.247 4.527 0.000 0.000 0.298 20 F C 2.244 178.040 175.800 -0.007 0.000 1.112 20 F CA 2.257 60.252 58.000 -0.007 0.000 1.212 20 F CB -0.088 38.909 39.000 -0.006 0.000 0.975 20 F HN 0.356 nan 8.300 nan 0.000 0.476 21 E N -0.693 119.515 120.200 0.014 0.000 2.051 21 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 21 E C 2.253 178.758 176.600 -0.159 0.000 0.991 21 E CA 1.639 57.987 56.400 -0.086 0.000 0.799 21 E CB -1.164 28.580 29.700 0.073 0.000 0.748 21 E HN 0.605 nan 8.360 nan 0.000 0.449 22 T N 0.332 114.829 114.554 -0.096 0.000 2.821 22 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 22 T C 2.110 176.734 174.700 -0.127 0.000 1.046 22 T CA 1.110 63.158 62.100 -0.087 0.000 1.139 22 T CB -0.362 68.478 68.868 -0.046 0.000 0.871 22 T HN 0.399 nan 8.240 nan 0.000 0.454 23 A N 1.214 123.934 122.820 -0.166 0.000 1.930 23 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 23 A C 2.218 179.654 177.584 -0.247 0.000 1.175 23 A CA 1.036 52.967 52.037 -0.178 0.000 0.627 23 A CB -0.733 18.172 19.000 -0.159 0.000 0.815 23 A HN 0.394 nan 8.150 nan 0.000 0.443 24 L N -0.118 120.854 121.223 -0.419 0.000 1.994 24 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 24 L C 2.693 179.434 176.870 -0.216 0.000 1.071 24 L CA 2.293 56.885 54.840 -0.412 0.000 0.745 24 L CB -0.751 40.903 42.059 -0.674 0.000 0.892 24 L HN 0.327 nan 8.230 nan 0.000 0.431 25 A N -0.975 121.738 122.820 -0.177 0.000 1.933 25 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 25 A C 2.332 179.867 177.584 -0.082 0.000 1.175 25 A CA 1.842 53.817 52.037 -0.102 0.000 0.628 25 A CB -0.716 18.238 19.000 -0.077 0.000 0.814 25 A HN 0.664 nan 8.150 nan 0.000 0.444 26 E N -0.661 119.484 120.200 -0.090 0.000 2.107 26 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 26 E C 1.874 178.435 176.600 -0.065 0.000 0.982 26 E CA 1.013 57.373 56.400 -0.067 0.000 0.809 26 E CB -0.173 29.489 29.700 -0.064 0.000 0.756 26 E HN 0.418 nan 8.360 nan 0.000 0.459 27 L N 1.691 122.863 121.223 -0.084 0.000 2.046 27 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 27 L C 1.875 178.714 176.870 -0.052 0.000 1.077 27 L CA 1.866 56.663 54.840 -0.072 0.000 0.747 27 L CB -0.407 41.598 42.059 -0.091 0.000 0.896 27 L HN 0.136 nan 8.230 nan 0.000 0.432 28 E N -0.783 119.383 120.200 -0.057 0.000 2.023 28 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 28 E C 2.147 178.731 176.600 -0.026 0.000 1.003 28 E CA 1.710 58.088 56.400 -0.037 0.000 0.809 28 E CB -0.235 29.441 29.700 -0.040 0.000 0.755 28 E HN 0.491 nan 8.360 nan 0.000 0.449 29 S N 1.028 116.711 115.700 -0.029 0.000 2.374 29 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 29 S C 1.978 176.569 174.600 -0.016 0.000 1.037 29 S CA 0.972 59.159 58.200 -0.021 0.000 1.024 29 S CB -0.273 62.913 63.200 -0.024 0.000 0.861 29 S HN 0.255 nan 8.310 nan 0.000 0.456 30 L N 1.328 122.539 121.223 -0.020 0.000 2.027 30 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 30 L C 2.162 179.031 176.870 -0.002 0.000 1.074 30 L CA 1.266 56.099 54.840 -0.012 0.000 0.745 30 L CB -0.356 41.691 42.059 -0.020 0.000 0.898 30 L HN 0.122 nan 8.230 nan 0.000 0.433 31 V N -0.477 119.436 119.914 -0.003 0.000 2.332 31 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 31 V C 2.818 178.916 176.094 0.008 0.000 1.055 31 V CA 1.938 64.243 62.300 0.008 0.000 1.038 31 V CB -0.468 31.358 31.823 0.006 0.000 0.651 31 V HN 0.663 nan 8.190 nan 0.000 0.450 32 S N -0.382 115.319 115.700 0.001 0.000 2.356 32 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 32 S C 1.363 175.965 174.600 0.003 0.000 1.032 32 S CA 0.921 59.122 58.200 0.001 0.000 1.005 32 S CB -0.357 62.842 63.200 -0.003 0.000 0.867 32 S HN 0.659 nan 8.310 nan 0.000 0.449 36 N N 1.521 120.224 118.700 0.005 0.000 2.521 36 N HA 0.054 4.794 4.740 -0.000 0.000 0.188 36 N C 1.299 176.810 175.510 0.003 0.000 1.146 36 N CA 1.462 54.514 53.050 0.003 0.000 0.893 36 N CB 0.713 39.201 38.487 0.002 0.000 0.975 36 N HN 0.501 nan 8.380 nan 0.000 0.451 37 G N -0.215 108.587 108.800 0.004 0.000 2.153 37 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 37 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 37 G C 1.031 175.933 174.900 0.003 0.000 0.994 37 G CA 0.983 46.085 45.100 0.003 0.000 0.698 37 G HN 0.342 nan 8.290 nan 0.000 0.521 38 T N 0.156 114.712 114.554 0.004 0.000 2.942 38 T HA 0.212 4.562 4.350 -0.000 0.000 0.265 38 T C 1.303 176.006 174.700 0.004 0.000 1.062 38 T CA 0.812 62.914 62.100 0.003 0.000 1.139 38 T CB 0.034 68.903 68.868 0.002 0.000 0.883 38 T HN 0.401 nan 8.240 nan 0.000 0.468 39 L N 2.699 123.926 121.223 0.006 0.000 2.305 39 L HA 0.361 4.701 4.340 -0.000 0.000 0.281 39 L C -2.181 174.693 176.870 0.007 0.000 1.085 39 L CA -2.317 52.527 54.840 0.008 0.000 0.813 39 L CB 0.379 42.445 42.059 0.012 0.000 1.157 39 L HN -0.040 nan 8.230 nan 0.000 0.436 40 P HA 0.009 nan 4.420 nan 0.000 0.272 40 P C 0.635 177.939 177.300 0.006 0.000 1.254 40 P CA -0.612 62.490 63.100 0.005 0.000 0.795 40 P CB 0.666 32.368 31.700 0.004 0.000 1.022 41 L N 1.533 122.759 121.223 0.004 0.000 1.978 41 L HA -0.258 4.082 4.340 -0.000 0.000 0.218 41 L C 2.243 179.118 176.870 0.008 0.000 1.075 41 L CA 2.249 57.091 54.840 0.003 0.000 0.767 41 L CB -1.466 40.592 42.059 -0.001 0.000 0.890 41 L HN 0.257 nan 8.230 nan 0.000 0.434 42 E N -1.016 119.189 120.200 0.008 0.000 2.058 42 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 42 E C 2.137 178.747 176.600 0.018 0.000 0.997 42 E CA 1.515 57.922 56.400 0.012 0.000 0.801 42 E CB -0.518 29.187 29.700 0.009 0.000 0.746 42 E HN 0.694 nan 8.360 nan 0.000 0.450 43 Q N 0.035 119.845 119.800 0.016 0.000 2.224 43 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 43 Q C 2.364 178.380 176.000 0.027 0.000 0.970 43 Q CA 1.366 57.180 55.803 0.018 0.000 0.865 43 Q CB -0.262 28.484 28.738 0.012 0.000 0.922 43 Q HN 0.262 nan 8.270 nan 0.000 0.445 44 S N 0.118 115.835 115.700 0.028 0.000 2.383 44 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 44 S C 1.730 176.370 174.600 0.067 0.000 1.026 44 S CA 0.808 59.032 58.200 0.039 0.000 0.981 44 S CB -0.143 63.072 63.200 0.024 0.000 0.818 44 S HN 0.296 nan 8.310 nan 0.000 0.472 45 L N 0.851 122.108 121.223 0.057 0.000 2.156 45 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 45 L C 2.656 179.597 176.870 0.119 0.000 1.095 45 L CA 0.967 55.860 54.840 0.087 0.000 0.770 45 L CB -0.515 41.573 42.059 0.048 0.000 0.914 45 L HN 0.321 nan 8.230 nan 0.000 0.439 46 S N 0.093 115.835 115.700 0.071 0.000 2.368 46 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 46 S C 2.186 176.812 174.600 0.044 0.000 1.029 46 S CA 1.133 59.364 58.200 0.051 0.000 0.988 46 S CB -0.059 63.158 63.200 0.028 0.000 0.838 46 S HN 0.404 nan 8.310 nan 0.000 0.462 47 A N 0.231 123.082 122.820 0.051 0.000 1.933 47 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 47 A C 2.006 179.622 177.584 0.053 0.000 1.175 47 A CA 1.732 53.792 52.037 0.039 0.000 0.628 47 A CB -1.182 17.844 19.000 0.042 0.000 0.814 47 A HN 0.787 nan 8.150 nan 0.000 0.444 48 Y N 0.539 120.835 120.300 -0.006 0.000 2.145 48 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 48 Y C 2.453 178.350 175.900 -0.005 0.000 1.145 48 Y CA 2.037 60.134 58.100 -0.006 0.000 1.148 48 Y CB -0.194 38.263 38.460 -0.004 0.000 0.981 48 Y HN 0.166 nan 8.280 nan 0.000 0.507 49 R N 0.245 120.671 120.500 -0.123 0.000 2.096 49 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 49 R C 2.326 178.515 176.300 -0.184 0.000 1.127 49 R CA 1.605 57.591 56.100 -0.191 0.000 0.968 49 R CB -0.719 29.566 30.300 -0.026 0.000 0.861 49 R HN 0.294 nan 8.270 nan 0.000 0.440 50 R N 0.354 120.786 120.500 -0.113 0.000 2.075 50 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 50 R C 2.210 178.440 176.300 -0.118 0.000 1.126 50 R CA 1.836 57.882 56.100 -0.089 0.000 0.963 50 R CB -1.076 29.193 30.300 -0.050 0.000 0.858 50 R HN 0.292 nan 8.270 nan 0.000 0.435 51 G N -0.403 108.312 108.800 -0.142 0.000 2.418 51 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 51 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 51 G C 1.436 176.225 174.900 -0.184 0.000 1.158 51 G CA 0.942 45.959 45.100 -0.137 0.000 0.771 51 G HN 0.233 nan 8.290 nan 0.000 0.545 52 V N 0.812 120.536 119.914 -0.317 0.000 2.287 52 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 52 V C 2.852 178.854 176.094 -0.154 0.000 1.053 52 V CA 2.073 64.205 62.300 -0.281 0.000 1.027 52 V CB -0.314 31.246 31.823 -0.438 0.000 0.646 52 V HN 0.307 nan 8.190 nan 0.000 0.447 53 E N -0.042 120.077 120.200 -0.135 0.000 2.077 53 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 53 E C 2.197 178.756 176.600 -0.068 0.000 0.989 53 E CA 1.163 57.513 56.400 -0.083 0.000 0.800 53 E CB -0.308 29.350 29.700 -0.069 0.000 0.746 53 E HN 0.530 nan 8.360 nan 0.000 0.452 54 L N 0.327 121.502 121.223 -0.079 0.000 2.056 54 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 54 L C 2.511 179.340 176.870 -0.067 0.000 1.078 54 L CA 1.082 55.877 54.840 -0.074 0.000 0.749 54 L CB -0.468 41.541 42.059 -0.084 0.000 0.901 54 L HN 0.040 nan 8.230 nan 0.000 0.433 55 A N -0.060 122.721 122.820 -0.065 0.000 1.972 55 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 55 A C 2.427 180.003 177.584 -0.013 0.000 1.169 55 A CA 1.601 53.615 52.037 -0.038 0.000 0.635 55 A CB -0.555 18.423 19.000 -0.037 0.000 0.810 55 A HN 0.353 nan 8.150 nan 0.000 0.446 56 R N -0.381 120.104 120.500 -0.025 0.000 2.075 56 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 56 R C 1.883 178.189 176.300 0.009 0.000 1.126 56 R CA 1.588 57.683 56.100 -0.009 0.000 0.963 56 R CB -0.377 29.909 30.300 -0.023 0.000 0.858 56 R HN 0.287 nan 8.270 nan 0.000 0.435 57 V N 0.515 120.429 119.914 0.001 0.000 2.255 57 V HA -0.374 3.746 4.120 -0.000 0.000 0.247 57 V C 2.579 178.715 176.094 0.071 0.000 1.051 57 V CA 2.001 64.313 62.300 0.021 0.000 1.018 57 V CB -0.552 31.268 31.823 -0.004 0.000 0.641 57 V HN 0.546 nan 8.190 nan 0.000 0.445 58 C N -0.467 118.875 119.300 0.070 0.000 2.398 58 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 58 C C 2.894 178.026 174.990 0.236 0.000 1.222 58 C CA 0.908 60.055 59.018 0.215 0.000 1.746 58 C CB -1.180 26.625 27.740 0.108 0.000 2.039 58 C HN 0.591 nan 8.230 nan 0.000 0.470 59 Q N 0.797 120.671 119.800 0.123 0.000 2.084 59 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 59 Q C 1.683 177.719 176.000 0.060 0.000 0.978 59 Q CA 1.599 57.451 55.803 0.082 0.000 0.844 59 Q CB -0.674 28.093 28.738 0.048 0.000 0.898 59 Q HN 0.664 nan 8.270 nan 0.000 0.426 60 D N 0.304 120.737 120.400 0.055 0.000 2.097 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 60 D C 1.984 178.308 176.300 0.040 0.000 0.989 60 D CA 0.871 54.894 54.000 0.038 0.000 0.827 60 D CB -0.087 40.732 40.800 0.032 0.000 0.966 60 D HN 0.060 nan 8.370 nan 0.000 0.456 61 R N 0.306 120.850 120.500 0.074 0.000 2.081 61 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 61 R C 2.557 178.852 176.300 -0.008 0.000 1.131 61 R CA 0.383 56.520 56.100 0.062 0.000 0.960 61 R CB -0.990 29.402 30.300 0.153 0.000 0.856 61 R HN 0.324 nan 8.270 nan 0.000 0.436 62 L N 0.106 121.320 121.223 -0.014 0.000 2.093 62 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 62 L C 2.582 179.418 176.870 -0.057 0.000 1.085 62 L CA 1.264 56.046 54.840 -0.097 0.000 0.755 62 L CB -0.607 41.406 42.059 -0.077 0.000 0.904 62 L HN 0.147 nan 8.230 nan 0.000 0.435 63 A N -0.364 122.445 122.820 -0.019 0.000 1.873 63 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 63 A C 2.198 179.770 177.584 -0.019 0.000 1.186 63 A CA 1.481 53.509 52.037 -0.015 0.000 0.616 63 A CB -0.460 18.539 19.000 -0.002 0.000 0.823 63 A HN 0.433 nan 8.150 nan 0.000 0.442 64 Q N -0.588 119.203 119.800 -0.015 0.000 2.084 64 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 64 Q C 2.393 178.377 176.000 -0.027 0.000 0.978 64 Q CA 1.516 57.310 55.803 -0.015 0.000 0.844 64 Q CB -0.401 28.334 28.738 -0.006 0.000 0.898 64 Q HN 0.688 nan 8.270 nan 0.000 0.426 65 A N 0.853 123.646 122.820 -0.045 0.000 1.898 65 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 65 A C 1.972 179.524 177.584 -0.054 0.000 1.181 65 A CA 1.683 53.684 52.037 -0.060 0.000 0.620 65 A CB -0.465 18.474 19.000 -0.102 0.000 0.819 65 A HN 0.316 nan 8.150 nan 0.000 0.442 66 E N -0.022 120.146 120.200 -0.053 0.000 2.031 66 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 66 E C 2.139 178.721 176.600 -0.029 0.000 0.994 66 E CA 1.984 58.359 56.400 -0.042 0.000 0.800 66 E CB -0.406 29.271 29.700 -0.038 0.000 0.752 66 E HN 0.540 nan 8.360 nan 0.000 0.447 67 Q N 0.650 120.436 119.800 -0.024 0.000 2.096 67 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 67 Q C 2.220 178.210 176.000 -0.017 0.000 0.982 67 Q CA 2.438 58.230 55.803 -0.017 0.000 0.850 67 Q CB -0.501 28.229 28.738 -0.013 0.000 0.901 67 Q HN 0.526 nan 8.270 nan 0.000 0.422 68 Q N -0.983 118.805 119.800 -0.020 0.000 2.061 68 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 68 Q C 1.949 177.938 176.000 -0.019 0.000 0.984 68 Q CA 1.978 57.770 55.803 -0.018 0.000 0.846 68 Q CB 0.006 28.731 28.738 -0.021 0.000 0.902 68 Q HN 0.375 nan 8.270 nan 0.000 0.421 69 V N 1.175 121.074 119.914 -0.024 0.000 2.358 69 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 69 V C 2.387 178.470 176.094 -0.019 0.000 1.047 69 V CA 2.021 64.307 62.300 -0.023 0.000 1.035 69 V CB -0.663 31.143 31.823 -0.030 0.000 0.658 69 V HN 0.377 nan 8.190 nan 0.000 0.452 70 K N 0.032 120.422 120.400 -0.018 0.000 2.044 70 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 70 K C 2.139 178.732 176.600 -0.012 0.000 1.049 70 K CA 1.900 58.178 56.287 -0.014 0.000 0.927 70 K CB -0.318 32.173 32.500 -0.013 0.000 0.713 70 K HN 0.330 nan 8.250 nan 0.000 0.443 71 V N 1.699 121.606 119.914 -0.011 0.000 2.332 71 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 71 V C 2.346 178.434 176.094 -0.009 0.000 1.055 71 V CA 1.654 63.948 62.300 -0.009 0.000 1.038 71 V CB -0.293 31.525 31.823 -0.009 0.000 0.651 71 V HN 0.332 nan 8.190 nan 0.000 0.450 72 L N -0.701 120.515 121.223 -0.011 0.000 2.093 72 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 72 L C 2.517 179.381 176.870 -0.010 0.000 1.085 72 L CA 1.473 56.307 54.840 -0.010 0.000 0.755 72 L CB -0.467 41.585 42.059 -0.012 0.000 0.904 72 L HN 0.368 nan 8.230 nan 0.000 0.435 73 E N -0.158 120.036 120.200 -0.010 0.000 2.077 73 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 73 E C 2.196 178.791 176.600 -0.008 0.000 0.989 73 E CA 1.066 57.461 56.400 -0.009 0.000 0.800 73 E CB -0.277 29.416 29.700 -0.010 0.000 0.746 73 E HN 0.533 nan 8.360 nan 0.000 0.452 74 G N 1.177 109.972 108.800 -0.008 0.000 2.446 74 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 74 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 74 G C 1.116 176.013 174.900 -0.006 0.000 1.168 74 G CA 1.155 46.251 45.100 -0.006 0.000 0.771 74 G HN 0.150 nan 8.290 nan 0.000 0.551 75 D N -0.177 120.220 120.400 -0.006 0.000 2.183 75 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 75 D C 2.371 178.668 176.300 -0.005 0.000 0.969 75 D CA 0.278 54.275 54.000 -0.005 0.000 0.842 75 D CB -0.192 40.605 40.800 -0.005 0.000 0.957 75 D HN 0.242 nan 8.370 nan 0.000 0.484 76 L N 0.728 121.947 121.223 -0.006 0.000 1.994 76 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 76 L C 1.660 178.527 176.870 -0.005 0.000 1.071 76 L CA 1.456 56.293 54.840 -0.005 0.000 0.745 76 L CB -0.441 41.614 42.059 -0.006 0.000 0.892 76 L HN 0.078 nan 8.230 nan 0.000 0.431 77 L N -2.842 118.378 121.223 -0.005 0.000 2.688 77 L HA 0.298 4.638 4.340 -0.000 0.000 0.234 77 L C 1.975 178.843 176.870 -0.004 0.000 1.192 77 L CA 0.435 55.273 54.840 -0.004 0.000 0.984 77 L CB -0.653 41.403 42.059 -0.004 0.000 1.232 77 L HN 0.075 nan 8.230 nan 0.000 0.465 78 R N 0.927 121.424 120.500 -0.004 0.000 2.075 78 R HA 0.092 4.432 4.340 -0.000 0.000 0.230 78 R C -0.715 175.584 176.300 -0.003 0.000 1.140 78 R CA 0.795 56.893 56.100 -0.003 0.000 0.928 78 R CB -1.525 28.773 30.300 -0.003 0.000 0.834 78 R HN 0.423 nan 8.270 nan 0.000 0.429 79 P HA 0.000 nan 4.420 nan 0.000 0.000 79 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 79 P CB 0.000 31.698 31.700 -0.003 0.000 0.000