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 3lxf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TAILVTTRDG TRTEIQAEPG LSLMEALRDA GIDELLALCG GCCSCATCHV DATA SEQUENCE LVAPAFADRL PALSGDENDL LDSSDHRTPH SRLSCQITIN DKLEGLEVEI DATA SEQUENCE APED 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.015 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 A N 3.857 126.668 122.820 -0.014 0.000 2.274 3 A HA 0.904 5.224 4.320 0.000 0.000 0.309 3 A C -0.370 177.186 177.584 -0.045 0.000 1.226 3 A CA -0.472 51.552 52.037 -0.023 0.000 0.853 3 A CB 0.169 19.162 19.000 -0.011 0.000 1.146 3 A HN 0.813 nan 8.150 nan 0.000 0.518 4 I N 2.190 122.725 120.570 -0.058 0.000 2.582 4 I HA 0.288 4.458 4.170 0.000 0.000 0.292 4 I C -1.190 174.877 176.117 -0.084 0.000 1.066 4 I CA -0.728 60.514 61.300 -0.095 0.000 1.053 4 I CB 2.242 40.186 38.000 -0.093 0.000 1.241 4 I HN 0.573 nan 8.210 nan 0.000 0.421 5 L N 8.012 129.171 121.223 -0.107 0.000 2.276 5 L HA 0.555 4.895 4.340 0.000 0.000 0.286 5 L C -0.781 176.041 176.870 -0.080 0.000 1.024 5 L CA -0.337 54.456 54.840 -0.077 0.000 0.826 5 L CB 1.429 43.449 42.059 -0.064 0.000 1.211 5 L HN 0.407 nan 8.230 nan 0.000 0.422 6 V N 4.867 124.745 119.914 -0.060 0.000 2.435 6 V HA 0.589 4.709 4.120 0.000 0.000 0.290 6 V C -0.128 175.939 176.094 -0.045 0.000 1.030 6 V CA -0.018 62.248 62.300 -0.056 0.000 0.881 6 V CB 1.810 33.603 31.823 -0.051 0.000 0.983 6 V HN 0.862 nan 8.190 nan 0.000 0.445 7 T N 5.992 120.519 114.554 -0.046 0.000 2.733 7 T HA 0.441 4.791 4.350 0.000 0.000 0.294 7 T C 0.310 174.984 174.700 -0.044 0.000 0.956 7 T CA 0.041 62.116 62.100 -0.040 0.000 0.987 7 T CB 0.738 69.584 68.868 -0.038 0.000 0.920 7 T HN 1.044 nan 8.240 nan 0.000 0.470 8 T N 1.391 115.920 114.554 -0.040 0.000 2.824 8 T HA 0.332 4.682 4.350 0.000 0.000 0.277 8 T C 1.537 176.208 174.700 -0.049 0.000 0.975 8 T CA -0.967 61.107 62.100 -0.043 0.000 0.966 8 T CB 1.000 69.846 68.868 -0.036 0.000 1.054 8 T HN 0.484 nan 8.240 nan 0.000 0.533 9 R N 0.745 121.212 120.500 -0.055 0.000 2.127 9 R HA -0.093 4.247 4.340 0.000 0.000 0.238 9 R C 1.588 177.857 176.300 -0.051 0.000 1.134 9 R CA 1.689 57.749 56.100 -0.065 0.000 0.975 9 R CB -0.473 29.784 30.300 -0.073 0.000 0.865 9 R HN 0.828 nan 8.270 nan 0.000 0.447 10 D N -1.004 119.372 120.400 -0.039 0.000 2.349 10 D HA 0.021 4.661 4.640 0.000 0.000 0.224 10 D C 1.134 177.417 176.300 -0.027 0.000 1.029 10 D CA 0.839 54.820 54.000 -0.030 0.000 0.879 10 D CB 0.168 40.953 40.800 -0.025 0.000 0.906 10 D HN 0.303 nan 8.370 nan 0.000 0.528 11 G N -0.003 108.779 108.800 -0.030 0.000 2.195 11 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 11 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 11 G C 0.511 175.397 174.900 -0.023 0.000 0.984 11 G CA 0.438 45.522 45.100 -0.026 0.000 0.633 11 G HN 0.786 nan 8.290 nan 0.000 0.525 12 T N -0.869 113.671 114.554 -0.023 0.000 2.913 12 T HA 0.662 5.012 4.350 0.000 0.000 0.297 12 T C 0.218 174.905 174.700 -0.023 0.000 1.029 12 T CA -0.262 61.826 62.100 -0.020 0.000 1.104 12 T CB 1.620 70.477 68.868 -0.018 0.000 0.964 12 T HN 0.516 nan 8.240 nan 0.000 0.532 13 R N 1.362 121.850 120.500 -0.020 0.000 2.494 13 R HA 0.624 4.964 4.340 0.000 0.000 0.305 13 R C -0.819 175.468 176.300 -0.021 0.000 0.959 13 R CA -0.799 55.288 56.100 -0.022 0.000 0.864 13 R CB 2.139 32.427 30.300 -0.020 0.000 1.159 13 R HN 0.715 nan 8.270 nan 0.000 0.446 14 T N 1.324 115.863 114.554 -0.025 0.000 2.921 14 T HA 0.169 4.519 4.350 0.000 0.000 0.297 14 T C -0.958 173.725 174.700 -0.027 0.000 1.013 14 T CA -0.757 61.330 62.100 -0.023 0.000 0.990 14 T CB 2.207 71.061 68.868 -0.022 0.000 1.023 14 T HN 0.507 nan 8.240 nan 0.000 0.447 15 E N 2.978 123.163 120.200 -0.024 0.000 2.283 15 E HA 0.578 4.928 4.350 0.000 0.000 0.278 15 E C -0.533 176.053 176.600 -0.025 0.000 1.027 15 E CA -0.678 55.706 56.400 -0.027 0.000 0.843 15 E CB 0.606 30.294 29.700 -0.020 0.000 1.062 15 E HN 0.649 nan 8.360 nan 0.000 0.401 16 I N 0.063 120.615 120.570 -0.029 0.000 3.002 16 I HA 0.479 4.649 4.170 0.000 0.000 0.310 16 I C -0.922 175.181 176.117 -0.024 0.000 1.087 16 I CA -1.245 60.040 61.300 -0.025 0.000 1.017 16 I CB 1.978 39.962 38.000 -0.026 0.000 1.226 16 I HN 0.269 nan 8.210 nan 0.000 0.443 17 Q N 2.543 122.332 119.800 -0.018 0.000 2.235 17 Q HA 0.774 5.114 4.340 0.000 0.000 0.250 17 Q C -0.888 175.102 176.000 -0.016 0.000 0.909 17 Q CA -0.526 55.267 55.803 -0.015 0.000 0.910 17 Q CB 1.825 30.556 28.738 -0.011 0.000 1.223 17 Q HN 0.845 nan 8.270 nan 0.000 0.432 18 A N 2.384 125.195 122.820 -0.016 0.000 2.385 18 A HA 0.393 4.713 4.320 0.000 0.000 0.290 18 A C -0.691 176.887 177.584 -0.009 0.000 1.094 18 A CA -0.708 51.320 52.037 -0.015 0.000 0.729 18 A CB 0.749 19.736 19.000 -0.022 0.000 1.194 18 A HN 0.722 nan 8.150 nan 0.000 0.442 19 E N 3.770 123.966 120.200 -0.007 0.000 2.324 19 E HA 0.281 4.631 4.350 0.000 0.000 0.271 19 E C -2.248 174.351 176.600 -0.002 0.000 1.028 19 E CA -1.523 54.875 56.400 -0.004 0.000 0.890 19 E CB 0.456 30.154 29.700 -0.003 0.000 1.004 19 E HN 0.322 nan 8.360 nan 0.000 0.431 20 P HA 0.012 nan 4.420 nan 0.000 0.265 20 P C 0.442 177.744 177.300 0.002 0.000 1.187 20 P CA 1.207 64.309 63.100 0.002 0.000 0.766 20 P CB 0.695 32.397 31.700 0.004 0.000 0.820 21 G N 0.741 109.543 108.800 0.003 0.000 2.253 21 G HA2 -0.232 3.728 3.960 0.000 0.000 0.251 21 G HA3 -0.232 3.728 3.960 0.000 0.000 0.251 21 G C -0.081 174.820 174.900 0.002 0.000 0.998 21 G CA -0.281 44.821 45.100 0.003 0.000 0.621 21 G HN 0.440 nan 8.290 nan 0.000 0.524 22 L N 1.901 123.124 121.223 0.001 0.000 2.456 22 L HA 0.658 4.998 4.340 0.000 0.000 0.257 22 L C 1.534 178.404 176.870 -0.000 0.000 1.162 22 L CA 0.034 54.873 54.840 -0.000 0.000 0.808 22 L CB 1.237 43.294 42.059 -0.002 0.000 1.136 22 L HN 0.602 nan 8.230 nan 0.000 0.466 23 S N 0.936 116.636 115.700 0.000 0.000 2.603 23 S HA 0.147 4.617 4.470 0.000 0.000 0.268 23 S C 1.107 175.705 174.600 -0.003 0.000 1.317 23 S CA -0.477 57.724 58.200 0.001 0.000 1.012 23 S CB 0.485 63.687 63.200 0.003 0.000 0.926 23 S HN 0.542 nan 8.310 nan 0.000 0.539 24 L N 2.155 123.376 121.223 -0.003 0.000 2.043 24 L HA -0.110 4.230 4.340 0.000 0.000 0.212 24 L C 2.432 179.298 176.870 -0.007 0.000 1.075 24 L CA 2.102 56.937 54.840 -0.009 0.000 0.752 24 L CB -0.918 41.134 42.059 -0.011 0.000 0.891 24 L HN 0.933 nan 8.230 nan 0.000 0.432 25 M N -0.538 119.062 119.600 -0.000 0.000 2.108 25 M HA -0.254 4.226 4.480 0.000 0.000 0.261 25 M C 2.071 178.369 176.300 -0.003 0.000 1.066 25 M CA 2.057 57.357 55.300 0.001 0.000 1.107 25 M CB -0.584 32.020 32.600 0.006 0.000 1.356 25 M HN 0.465 nan 8.290 nan 0.000 0.406 26 E N -0.021 120.178 120.200 -0.002 0.000 2.072 26 E HA -0.124 4.226 4.350 0.000 0.000 0.191 26 E C 2.029 178.625 176.600 -0.006 0.000 0.985 26 E CA 1.264 57.662 56.400 -0.003 0.000 0.801 26 E CB -0.214 29.485 29.700 -0.002 0.000 0.750 26 E HN 0.657 nan 8.360 nan 0.000 0.452 27 A N 1.184 123.999 122.820 -0.008 0.000 1.902 27 A HA -0.181 4.139 4.320 0.000 0.000 0.217 27 A C 2.084 179.660 177.584 -0.014 0.000 1.181 27 A CA 1.030 53.059 52.037 -0.012 0.000 0.623 27 A CB -0.444 18.547 19.000 -0.015 0.000 0.818 27 A HN 0.090 nan 8.150 nan 0.000 0.443 28 L N 0.026 121.240 121.223 -0.015 0.000 1.970 28 L HA -0.179 4.161 4.340 0.000 0.000 0.212 28 L C 2.690 179.552 176.870 -0.014 0.000 1.071 28 L CA 2.051 56.881 54.840 -0.017 0.000 0.751 28 L CB -1.186 40.863 42.059 -0.016 0.000 0.889 28 L HN 0.396 nan 8.230 nan 0.000 0.432 29 R N -0.513 119.981 120.500 -0.010 0.000 2.083 29 R HA -0.188 4.152 4.340 0.000 0.000 0.237 29 R C 1.839 178.134 176.300 -0.009 0.000 1.137 29 R CA 1.532 57.627 56.100 -0.008 0.000 0.951 29 R CB -0.676 29.620 30.300 -0.006 0.000 0.851 29 R HN 0.386 nan 8.270 nan 0.000 0.434 30 D N 0.679 121.074 120.400 -0.008 0.000 2.182 30 D HA -0.112 4.528 4.640 0.000 0.000 0.201 30 D C 1.348 177.642 176.300 -0.009 0.000 0.986 30 D CA 1.410 55.406 54.000 -0.008 0.000 0.847 30 D CB -0.069 40.727 40.800 -0.007 0.000 0.942 30 D HN 0.292 nan 8.370 nan 0.000 0.467 31 A N -0.799 122.015 122.820 -0.011 0.000 2.307 31 A HA 0.477 4.797 4.320 0.000 0.000 0.218 31 A C 1.643 179.219 177.584 -0.013 0.000 1.228 31 A CA 0.806 52.835 52.037 -0.012 0.000 0.857 31 A CB -0.201 18.790 19.000 -0.016 0.000 0.897 31 A HN 0.217 nan 8.150 nan 0.000 0.495 32 G N -0.419 108.375 108.800 -0.011 0.000 2.141 32 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 32 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 32 G C 0.050 174.942 174.900 -0.013 0.000 0.982 32 G CA 0.100 45.193 45.100 -0.011 0.000 0.662 32 G HN 0.428 nan 8.290 nan 0.000 0.527 33 I N 1.921 122.482 120.570 -0.015 0.000 2.278 33 I HA 0.174 4.344 4.170 0.000 0.000 0.300 33 I C 0.398 176.506 176.117 -0.015 0.000 1.174 33 I CA -0.142 61.147 61.300 -0.018 0.000 1.347 33 I CB 0.346 38.334 38.000 -0.021 0.000 1.473 33 I HN -0.043 nan 8.210 nan 0.000 0.595 34 D N 3.456 123.847 120.400 -0.014 0.000 2.355 34 D HA -0.060 4.580 4.640 0.000 0.000 0.218 34 D C 1.649 177.941 176.300 -0.013 0.000 1.004 34 D CA 0.482 54.475 54.000 -0.012 0.000 0.880 34 D CB 0.395 41.189 40.800 -0.010 0.000 0.911 34 D HN 0.509 nan 8.370 nan 0.000 0.528 35 E N 0.140 120.329 120.200 -0.018 0.000 2.118 35 E HA -0.151 4.199 4.350 0.000 0.000 0.195 35 E C 0.586 177.174 176.600 -0.020 0.000 0.992 35 E CA 0.351 56.738 56.400 -0.022 0.000 0.804 35 E CB 0.097 29.779 29.700 -0.030 0.000 0.741 35 E HN 0.136 nan 8.360 nan 0.000 0.458 36 L N 2.188 123.402 121.223 -0.016 0.000 2.363 36 L HA 0.134 4.474 4.340 0.000 0.000 0.286 36 L C -0.338 176.531 176.870 -0.003 0.000 1.106 36 L CA 0.199 55.033 54.840 -0.010 0.000 0.859 36 L CB 0.199 42.253 42.059 -0.008 0.000 1.223 36 L HN -0.063 nan 8.230 nan 0.000 0.446 37 L N 4.402 125.625 121.223 0.000 0.000 2.473 37 L HA 0.415 4.755 4.340 0.000 0.000 0.268 37 L C 0.584 177.460 176.870 0.010 0.000 1.215 37 L CA 0.360 55.203 54.840 0.004 0.000 0.823 37 L CB 0.715 42.778 42.059 0.007 0.000 1.099 37 L HN 0.758 nan 8.230 nan 0.000 0.483 38 A N 2.403 125.229 122.820 0.009 0.000 3.266 38 A HA 0.298 4.618 4.320 0.000 0.000 0.310 38 A C 0.606 178.196 177.584 0.009 0.000 1.066 38 A CA -0.424 51.620 52.037 0.011 0.000 0.839 38 A CB 0.211 19.216 19.000 0.008 0.000 1.192 38 A HN 0.567 nan 8.150 nan 0.000 0.496 39 L N 0.816 122.045 121.223 0.011 0.000 2.081 39 L HA -0.184 4.156 4.340 0.000 0.000 0.212 39 L C 2.655 179.530 176.870 0.008 0.000 1.080 39 L CA 2.727 57.573 54.840 0.009 0.000 0.754 39 L CB -1.085 40.981 42.059 0.011 0.000 0.893 39 L HN 0.919 nan 8.230 nan 0.000 0.433 40 C N -1.930 117.375 119.300 0.008 0.000 2.626 40 C HA 0.506 4.966 4.460 0.000 0.000 0.266 40 C C 1.677 176.670 174.990 0.005 0.000 1.317 40 C CA -0.043 58.979 59.018 0.006 0.000 1.716 40 C CB -0.921 26.822 27.740 0.006 0.000 1.819 40 C HN 0.723 nan 8.230 nan 0.000 0.578 41 G N 0.360 109.163 108.800 0.005 0.000 2.160 41 G HA2 0.266 4.226 3.960 0.000 0.000 0.244 41 G HA3 0.266 4.226 3.960 0.000 0.000 0.244 41 G C 0.970 175.873 174.900 0.004 0.000 1.022 41 G CA 0.519 45.622 45.100 0.004 0.000 0.741 41 G HN 2.267 nan 8.290 nan 0.000 0.508 42 G N -2.503 106.300 108.800 0.005 0.000 2.171 42 G HA2 -0.103 3.857 3.960 0.000 0.000 0.238 42 G HA3 -0.103 3.857 3.960 0.000 0.000 0.238 42 G C 0.765 175.667 174.900 0.004 0.000 1.039 42 G CA 0.482 45.586 45.100 0.005 0.000 0.759 42 G HN 1.457 nan 8.290 nan 0.000 0.501 43 C N -0.243 119.059 119.300 0.003 0.000 2.647 43 C HA 0.538 4.998 4.460 0.000 0.000 0.296 43 C C 1.854 176.845 174.990 0.001 0.000 1.403 43 C CA 0.184 59.203 59.018 0.002 0.000 1.781 43 C CB -1.586 26.155 27.740 0.002 0.000 2.464 43 C HN 1.453 nan 8.230 nan 0.000 0.559 44 C N 1.283 120.584 119.300 0.001 0.000 4.300 44 C HA -0.154 4.306 4.460 0.000 0.000 0.304 44 C C 1.157 176.145 174.990 -0.003 0.000 1.367 44 C CA 1.176 60.193 59.018 -0.002 0.000 2.032 44 C CB -2.367 25.372 27.740 -0.003 0.000 1.285 44 C HN 0.773 nan 8.230 nan 0.000 0.737 45 S N -1.207 114.493 115.700 -0.001 0.000 2.893 45 S HA 0.341 4.811 4.470 0.000 0.000 0.258 45 S C 0.212 174.813 174.600 0.001 0.000 1.034 45 S CA 0.420 58.620 58.200 -0.001 0.000 1.167 45 S CB 0.474 63.675 63.200 0.001 0.000 1.137 45 S HN 1.146 nan 8.310 nan 0.000 0.650 46 C N -0.530 118.772 119.300 0.003 0.000 3.336 46 C HA 0.976 5.436 4.460 0.000 0.000 0.352 46 C C 0.598 175.593 174.990 0.008 0.000 1.567 46 C CA -0.341 58.682 59.018 0.008 0.000 1.328 46 C CB 0.979 28.727 27.740 0.013 0.000 1.922 46 C HN 0.194 nan 8.230 nan 0.000 0.439 47 A N -0.277 122.555 122.820 0.020 0.000 2.594 47 A HA 0.389 4.709 4.320 0.000 0.000 0.287 47 A C 1.190 178.821 177.584 0.078 0.000 1.227 47 A CA 0.762 52.816 52.037 0.028 0.000 0.952 47 A CB -0.808 18.200 19.000 0.015 0.000 1.161 47 A HN 1.457 nan 8.150 nan 0.000 0.524 48 T N -3.607 110.982 114.554 0.059 0.000 3.107 48 T HA 0.002 4.352 4.350 0.000 0.000 0.249 48 T C 1.152 175.888 174.700 0.059 0.000 1.096 48 T CA 0.812 62.948 62.100 0.061 0.000 1.012 48 T CB -1.218 67.671 68.868 0.035 0.000 0.977 48 T HN 0.857 nan 8.240 nan 0.000 0.527 49 C N 0.554 119.895 119.300 0.068 0.000 2.668 49 C HA 0.417 4.877 4.460 0.000 0.000 0.301 49 C C 0.914 175.969 174.990 0.110 0.000 1.351 49 C CA -1.516 57.539 59.018 0.061 0.000 1.757 49 C CB -2.626 25.137 27.740 0.038 0.000 2.179 49 C HN 0.686 nan 8.230 nan 0.000 0.586 50 H N 1.718 120.791 119.070 0.005 0.000 3.046 50 H HA 0.396 4.952 4.556 -0.000 0.000 0.303 50 H C 0.070 175.402 175.328 0.005 0.000 1.002 50 H CA 0.554 56.609 56.048 0.011 0.000 1.460 50 H CB 0.786 30.561 29.762 0.021 0.000 1.493 50 H HN 0.562 nan 8.280 nan 0.000 0.559 51 V N 3.579 123.641 119.914 0.247 0.000 3.046 51 V HA 0.504 4.624 4.120 0.000 0.000 0.316 51 V C -0.603 175.580 176.094 0.149 0.000 1.104 51 V CA -1.217 61.137 62.300 0.090 0.000 1.006 51 V CB 2.127 33.974 31.823 0.041 0.000 1.058 51 V HN 0.615 nan 8.190 nan 0.000 0.440 52 L N 2.659 123.911 121.223 0.048 0.000 2.287 52 L HA 0.645 4.985 4.340 0.000 0.000 0.287 52 L C -0.531 176.376 176.870 0.060 0.000 1.022 52 L CA -0.745 54.147 54.840 0.086 0.000 0.814 52 L CB 1.673 43.758 42.059 0.044 0.000 1.217 52 L HN 0.505 nan 8.230 nan 0.000 0.420 53 V N 2.548 122.522 119.914 0.101 0.000 2.481 53 V HA 0.442 4.562 4.120 0.000 0.000 0.286 53 V C 0.767 176.883 176.094 0.037 0.000 1.042 53 V CA -0.711 61.630 62.300 0.067 0.000 0.928 53 V CB 1.601 33.491 31.823 0.112 0.000 0.986 53 V HN 0.890 nan 8.190 nan 0.000 0.462 54 A N 6.854 129.691 122.820 0.030 0.000 2.546 54 A HA 0.281 4.601 4.320 0.000 0.000 0.243 54 A C -1.098 176.497 177.584 0.019 0.000 1.063 54 A CA -0.586 51.474 52.037 0.039 0.000 0.757 54 A CB -0.236 18.866 19.000 0.170 0.000 0.991 54 A HN 0.754 nan 8.150 nan 0.000 0.503 55 P HA -0.225 nan 4.420 nan 0.000 0.216 55 P C 1.529 178.815 177.300 -0.023 0.000 1.150 55 P CA 2.246 65.186 63.100 -0.267 0.000 0.843 55 P CB 0.094 31.598 31.700 -0.326 0.000 0.787 56 A N -2.019 120.779 122.820 -0.036 0.000 2.125 56 A HA -0.129 4.191 4.320 0.000 0.000 0.219 56 A C 1.568 178.960 177.584 -0.321 0.000 1.156 56 A CA 1.239 53.164 52.037 -0.186 0.000 0.671 56 A CB -1.554 17.272 19.000 -0.290 0.000 0.794 56 A HN 0.169 nan 8.150 nan 0.000 0.459 57 F N -1.179 118.767 119.950 -0.006 0.000 2.695 57 F HA 0.328 4.855 4.527 -0.000 0.000 0.303 57 F C 2.317 178.137 175.800 0.033 0.000 1.091 57 F CA 0.080 58.087 58.000 0.011 0.000 1.300 57 F CB -0.107 38.897 39.000 0.006 0.000 1.071 57 F HN 0.220 nan 8.300 nan 0.000 0.578 58 A N 1.098 124.027 122.820 0.182 0.000 1.896 58 A HA -0.306 4.014 4.320 0.000 0.000 0.220 58 A C 2.099 179.751 177.584 0.113 0.000 1.206 58 A CA 2.482 54.621 52.037 0.170 0.000 0.647 58 A CB -0.944 18.171 19.000 0.192 0.000 0.828 58 A HN 0.465 nan 8.150 nan 0.000 0.455 59 D N -1.016 119.428 120.400 0.072 0.000 2.347 59 D HA -0.090 4.550 4.640 0.000 0.000 0.215 59 D C 1.612 177.942 176.300 0.051 0.000 0.976 59 D CA 0.554 54.583 54.000 0.047 0.000 0.884 59 D CB -0.502 40.311 40.800 0.021 0.000 0.915 59 D HN 0.546 nan 8.370 nan 0.000 0.526 60 R N -0.150 120.397 120.500 0.078 0.000 2.313 60 R HA 0.247 4.587 4.340 0.000 0.000 0.199 60 R C 0.477 176.833 176.300 0.093 0.000 0.958 60 R CA 0.089 56.245 56.100 0.093 0.000 1.047 60 R CB 0.282 30.674 30.300 0.153 0.000 0.955 60 R HN 0.213 nan 8.270 nan 0.000 0.481 61 L N 1.335 122.611 121.223 0.088 0.000 2.334 61 L HA 0.423 4.763 4.340 0.000 0.000 0.272 61 L C -2.096 174.803 176.870 0.049 0.000 1.020 61 L CA -2.571 52.311 54.840 0.070 0.000 0.812 61 L CB 0.863 42.968 42.059 0.077 0.000 1.264 61 L HN -0.196 nan 8.230 nan 0.000 0.439 62 P HA 0.099 nan 4.420 nan 0.000 0.269 62 P C -0.570 176.745 177.300 0.026 0.000 1.209 62 P CA -0.435 62.681 63.100 0.027 0.000 0.776 62 P CB 0.456 32.169 31.700 0.021 0.000 0.876 63 A N 3.161 125.993 122.820 0.020 0.000 2.608 63 A HA 0.150 4.470 4.320 0.000 0.000 0.239 63 A C 0.507 178.098 177.584 0.011 0.000 1.018 63 A CA -0.074 51.972 52.037 0.014 0.000 0.766 63 A CB -0.813 18.192 19.000 0.009 0.000 0.928 63 A HN 0.584 nan 8.150 nan 0.000 0.512 64 L N 2.624 123.851 121.223 0.007 0.000 2.439 64 L HA 0.611 4.951 4.340 0.000 0.000 0.269 64 L C 0.541 177.409 176.870 -0.004 0.000 1.179 64 L CA -0.251 54.590 54.840 0.001 0.000 0.828 64 L CB -0.563 41.493 42.059 -0.004 0.000 1.106 64 L HN 0.792 nan 8.230 nan 0.000 0.467 65 S N 1.033 116.729 115.700 -0.006 0.000 2.693 65 S HA 0.621 5.091 4.470 0.000 0.000 0.276 65 S C 1.199 175.792 174.600 -0.012 0.000 1.192 65 S CA -0.256 57.940 58.200 -0.007 0.000 0.994 65 S CB 0.930 64.127 63.200 -0.005 0.000 1.012 65 S HN 1.038 nan 8.310 nan 0.000 0.550 66 G N 0.391 109.185 108.800 -0.011 0.000 2.422 66 G HA2 -0.161 3.800 3.960 0.000 0.000 0.218 66 G HA3 -0.161 3.800 3.960 0.000 0.000 0.218 66 G C 0.876 175.767 174.900 -0.015 0.000 1.146 66 G CA 0.760 45.852 45.100 -0.013 0.000 0.769 66 G HN 0.757 nan 8.290 nan 0.000 0.547 67 D N 0.133 120.525 120.400 -0.013 0.000 2.117 67 D HA -0.076 4.564 4.640 0.000 0.000 0.198 67 D C 2.236 178.524 176.300 -0.020 0.000 0.982 67 D CA 1.088 55.079 54.000 -0.014 0.000 0.828 67 D CB -0.188 40.606 40.800 -0.010 0.000 0.967 67 D HN 0.562 nan 8.370 nan 0.000 0.464 68 E N 0.812 121.000 120.200 -0.020 0.000 2.051 68 E HA -0.226 4.125 4.350 0.000 0.000 0.192 68 E C 1.857 178.431 176.600 -0.043 0.000 0.991 68 E CA 1.103 57.486 56.400 -0.029 0.000 0.799 68 E CB -0.028 29.659 29.700 -0.022 0.000 0.748 68 E HN 0.063 nan 8.360 nan 0.000 0.449 69 N N 0.744 119.422 118.700 -0.036 0.000 2.104 69 N HA -0.195 4.545 4.740 0.000 0.000 0.190 69 N C 1.510 176.994 175.510 -0.043 0.000 1.024 69 N CA 2.079 55.105 53.050 -0.041 0.000 0.853 69 N CB -0.095 38.374 38.487 -0.031 0.000 1.008 69 N HN 0.211 nan 8.380 nan 0.000 0.424 70 D N -0.246 120.134 120.400 -0.033 0.000 2.117 70 D HA -0.121 4.519 4.640 0.000 0.000 0.197 70 D C 1.804 178.083 176.300 -0.035 0.000 0.987 70 D CA 0.652 54.634 54.000 -0.029 0.000 0.829 70 D CB -0.124 40.664 40.800 -0.021 0.000 0.961 70 D HN 0.233 nan 8.370 nan 0.000 0.460 71 L N 0.955 122.155 121.223 -0.039 0.000 2.042 71 L HA -0.145 4.195 4.340 0.000 0.000 0.210 71 L C 2.602 179.430 176.870 -0.071 0.000 1.076 71 L CA 1.157 55.971 54.840 -0.043 0.000 0.749 71 L CB -1.277 40.759 42.059 -0.040 0.000 0.893 71 L HN 0.087 nan 8.230 nan 0.000 0.432 72 L N -0.908 120.248 121.223 -0.111 0.000 2.131 72 L HA -0.199 4.141 4.340 0.000 0.000 0.210 72 L C 2.003 178.805 176.870 -0.112 0.000 1.092 72 L CA 0.806 55.532 54.840 -0.190 0.000 0.759 72 L CB -0.540 41.373 42.059 -0.243 0.000 0.903 72 L HN 0.219 nan 8.230 nan 0.000 0.435 73 D N -0.478 119.883 120.400 -0.066 0.000 2.309 73 D HA -0.120 4.520 4.640 0.000 0.000 0.212 73 D C 2.292 178.579 176.300 -0.023 0.000 0.968 73 D CA 1.332 55.309 54.000 -0.037 0.000 0.882 73 D CB 0.104 40.886 40.800 -0.030 0.000 0.918 73 D HN 0.369 nan 8.370 nan 0.000 0.503 74 S N -0.994 114.693 115.700 -0.021 0.000 2.489 74 S HA -0.030 4.440 4.470 0.000 0.000 0.228 74 S C 1.142 175.751 174.600 0.015 0.000 0.995 74 S CA -0.175 58.023 58.200 -0.004 0.000 0.934 74 S CB 0.094 63.294 63.200 -0.001 0.000 0.771 74 S HN 0.051 nan 8.310 nan 0.000 0.522 75 S N 0.911 116.627 115.700 0.028 0.000 2.499 75 S HA 0.244 4.714 4.470 0.000 0.000 0.279 75 S C 0.361 174.991 174.600 0.050 0.000 1.219 75 S CA -0.704 57.553 58.200 0.096 0.000 1.062 75 S CB 0.730 64.055 63.200 0.209 0.000 0.978 75 S HN 0.270 nan 8.310 nan 0.000 0.489 76 D N 2.377 122.762 120.400 -0.026 0.000 2.371 76 D HA -0.032 4.608 4.640 0.000 0.000 0.221 76 D C 0.602 176.721 176.300 -0.301 0.000 0.986 76 D CA 0.787 54.672 54.000 -0.192 0.000 0.899 76 D CB 0.043 40.669 40.800 -0.290 0.000 0.902 76 D HN 0.691 nan 8.370 nan 0.000 0.530 77 H N 0.112 119.242 119.070 0.100 0.000 2.594 77 H HA 0.098 4.655 4.556 0.001 0.000 0.279 77 H C 0.685 176.128 175.328 0.192 0.000 1.042 77 H CA -0.288 55.820 56.048 0.100 0.000 1.177 77 H CB 0.590 30.370 29.762 0.031 0.000 1.524 77 H HN 0.003 nan 8.280 nan 0.000 0.537 78 R N 2.879 123.551 120.500 0.287 0.000 2.538 78 R HA 0.024 4.364 4.340 0.000 0.000 0.282 78 R C 0.171 176.559 176.300 0.146 0.000 1.009 78 R CA 0.428 56.662 56.100 0.223 0.000 1.063 78 R CB 0.342 30.674 30.300 0.052 0.000 0.945 78 R HN 0.202 nan 8.270 nan 0.000 0.414 79 T N 1.007 115.655 114.554 0.156 0.000 2.883 79 T HA 0.514 4.864 4.350 0.000 0.000 0.284 79 T C -2.097 172.627 174.700 0.040 0.000 1.041 79 T CA -1.935 60.227 62.100 0.102 0.000 1.007 79 T CB 1.953 70.910 68.868 0.148 0.000 1.220 79 T HN 0.456 nan 8.240 nan 0.000 0.552 80 P HA 0.119 nan 4.420 nan 0.000 0.237 80 P C 0.690 177.799 177.300 -0.319 0.000 1.178 80 P CA 0.567 63.550 63.100 -0.195 0.000 0.766 80 P CB -0.072 31.464 31.700 -0.274 0.000 0.876 81 H N -1.943 117.164 119.070 0.062 0.000 2.517 81 H HA 0.285 4.841 4.556 -0.000 0.000 0.282 81 H C 0.272 175.654 175.328 0.089 0.000 1.023 81 H CA 0.017 56.106 56.048 0.069 0.000 1.169 81 H CB 0.144 29.947 29.762 0.068 0.000 1.454 81 H HN 0.046 nan 8.280 nan 0.000 0.556 82 S N 2.011 117.813 115.700 0.169 0.000 2.549 82 S HA 0.262 4.732 4.470 0.000 0.000 0.279 82 S C 0.714 175.375 174.600 0.101 0.000 1.321 82 S CA -0.227 58.095 58.200 0.203 0.000 1.054 82 S CB 1.045 64.356 63.200 0.185 0.000 0.899 82 S HN 0.292 nan 8.310 nan 0.000 0.497 83 R N 1.498 122.076 120.500 0.130 0.000 2.771 83 R HA 0.425 4.765 4.340 0.000 0.000 0.274 83 R C -1.135 175.204 176.300 0.066 0.000 0.987 83 R CA -0.786 55.351 56.100 0.062 0.000 0.908 83 R CB 0.951 31.291 30.300 0.066 0.000 1.213 83 R HN 0.535 nan 8.270 nan 0.000 0.468 84 L N 2.019 123.252 121.223 0.017 0.000 2.315 84 L HA 0.126 4.466 4.340 0.000 0.000 0.283 84 L C 1.596 178.486 176.870 0.033 0.000 1.089 84 L CA -0.091 54.764 54.840 0.026 0.000 0.833 84 L CB 1.213 43.271 42.059 -0.002 0.000 1.170 84 L HN 0.813 nan 8.230 nan 0.000 0.442 85 S N 0.217 115.944 115.700 0.044 0.000 2.469 85 S HA -0.157 4.313 4.470 0.000 0.000 0.238 85 S C 1.650 176.259 174.600 0.016 0.000 0.998 85 S CA 0.629 58.845 58.200 0.027 0.000 0.957 85 S CB -0.600 62.614 63.200 0.022 0.000 0.764 85 S HN 0.890 nan 8.310 nan 0.000 0.514 86 C N 0.002 119.312 119.300 0.016 0.000 2.576 86 C HA 0.315 4.775 4.460 0.000 0.000 0.267 86 C C 1.915 176.910 174.990 0.008 0.000 1.364 86 C CA -0.423 58.601 59.018 0.010 0.000 1.723 86 C CB -1.013 26.733 27.740 0.009 0.000 1.778 86 C HN 0.404 nan 8.230 nan 0.000 0.572 87 Q N 0.845 120.651 119.800 0.010 0.000 2.319 87 Q HA 0.433 4.773 4.340 0.000 0.000 0.202 87 Q C 0.182 176.189 176.000 0.012 0.000 0.896 87 Q CA 0.371 56.179 55.803 0.009 0.000 0.942 87 Q CB 0.463 29.205 28.738 0.007 0.000 1.083 87 Q HN 0.749 nan 8.270 nan 0.000 0.510 88 I N 1.408 121.986 120.570 0.012 0.000 2.355 88 I HA 0.186 4.356 4.170 0.000 0.000 0.288 88 I C -0.188 175.934 176.117 0.009 0.000 0.999 88 I CA -0.436 60.872 61.300 0.013 0.000 1.163 88 I CB 1.857 39.866 38.000 0.015 0.000 1.316 88 I HN -0.272 nan 8.210 nan 0.000 0.454 89 T N 6.691 121.251 114.554 0.010 0.000 2.794 89 T HA 0.338 4.688 4.350 0.000 0.000 0.296 89 T C 0.466 175.171 174.700 0.008 0.000 0.949 89 T CA -0.395 61.710 62.100 0.008 0.000 1.101 89 T CB 0.451 69.324 68.868 0.009 0.000 0.905 89 T HN 0.191 nan 8.240 nan 0.000 0.516 90 I N 4.929 125.501 120.570 0.003 0.000 2.618 90 I HA 0.185 4.355 4.170 0.000 0.000 0.284 90 I C 0.601 176.722 176.117 0.007 0.000 1.146 90 I CA 0.031 61.331 61.300 0.001 0.000 1.425 90 I CB -0.694 37.304 38.000 -0.004 0.000 1.383 90 I HN 0.843 nan 8.210 nan 0.000 0.562 91 N N 1.301 120.008 118.700 0.012 0.000 2.859 91 N HA 0.281 5.021 4.740 0.000 0.000 0.250 91 N C 0.064 175.587 175.510 0.022 0.000 1.341 91 N CA -0.174 52.886 53.050 0.016 0.000 0.881 91 N CB 0.728 39.227 38.487 0.019 0.000 1.516 91 N HN 0.363 nan 8.380 nan 0.000 0.503 92 D N -0.215 120.199 120.400 0.023 0.000 2.265 92 D HA -0.189 4.451 4.640 0.000 0.000 0.208 92 D C 1.295 177.621 176.300 0.043 0.000 0.977 92 D CA 1.613 55.630 54.000 0.028 0.000 0.871 92 D CB -0.334 40.480 40.800 0.023 0.000 0.925 92 D HN 0.673 nan 8.370 nan 0.000 0.485 93 K N -0.849 119.580 120.400 0.047 0.000 2.362 93 K HA 0.002 4.322 4.320 0.000 0.000 0.200 93 K C 1.194 177.859 176.600 0.109 0.000 1.046 93 K CA 0.373 56.699 56.287 0.066 0.000 0.952 93 K CB -0.005 32.528 32.500 0.055 0.000 0.753 93 K HN 0.261 nan 8.250 nan 0.000 0.466 94 L N 1.459 122.735 121.223 0.088 0.000 2.591 94 L HA 0.113 4.453 4.340 0.000 0.000 0.228 94 L C -0.061 176.846 176.870 0.062 0.000 1.133 94 L CA 0.471 55.363 54.840 0.086 0.000 0.880 94 L CB -0.495 41.576 42.059 0.020 0.000 1.033 94 L HN 0.128 nan 8.230 nan 0.000 0.450 95 E N 0.660 120.910 120.200 0.082 0.000 2.585 95 E HA 0.273 4.623 4.350 0.000 0.000 0.252 95 E C 1.369 178.037 176.600 0.113 0.000 0.981 95 E CA 0.953 57.393 56.400 0.066 0.000 0.943 95 E CB -0.146 29.592 29.700 0.064 0.000 0.923 95 E HN 0.359 nan 8.360 nan 0.000 0.486 96 G N 3.390 112.210 108.800 0.033 0.000 2.157 96 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 96 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 96 G C 0.068 174.839 174.900 -0.215 0.000 0.979 96 G CA 0.010 45.133 45.100 0.040 0.000 0.650 96 G HN 0.670 nan 8.290 nan 0.000 0.529 97 L N 0.963 121.889 121.223 -0.495 0.000 2.514 97 L HA 0.528 4.868 4.340 0.000 0.000 0.280 97 L C 0.341 176.780 176.870 -0.718 0.000 1.223 97 L CA 0.478 54.638 54.840 -1.134 0.000 0.864 97 L CB 0.410 42.102 42.059 -0.610 0.000 1.118 97 L HN 0.314 nan 8.230 nan 0.000 0.494 98 E N 4.231 123.966 120.200 -0.774 0.000 2.158 98 E HA 0.566 4.916 4.350 0.000 0.000 0.271 98 E C -1.172 175.302 176.600 -0.211 0.000 0.911 98 E CA -0.727 55.489 56.400 -0.307 0.000 0.767 98 E CB 1.879 31.500 29.700 -0.132 0.000 1.120 98 E HN 0.548 nan 8.360 nan 0.000 0.405 99 V N -0.121 119.711 119.914 -0.137 0.000 2.876 99 V HA 0.570 4.690 4.120 0.000 0.000 0.312 99 V C -0.585 175.474 176.094 -0.059 0.000 1.085 99 V CA -0.957 61.293 62.300 -0.083 0.000 0.945 99 V CB 1.967 33.746 31.823 -0.073 0.000 1.017 99 V HN 0.724 nan 8.190 nan 0.000 0.428 100 E N 3.246 123.420 120.200 -0.044 0.000 2.171 100 E HA 0.475 4.825 4.350 0.000 0.000 0.271 100 E C -0.824 175.737 176.600 -0.064 0.000 0.916 100 E CA -1.026 55.344 56.400 -0.051 0.000 0.774 100 E CB 1.657 31.329 29.700 -0.046 0.000 1.128 100 E HN 0.735 nan 8.360 nan 0.000 0.403 101 I N 3.330 123.857 120.570 -0.071 0.000 2.662 101 I HA 0.026 4.196 4.170 0.000 0.000 0.285 101 I C 0.818 176.847 176.117 -0.146 0.000 1.161 101 I CA 0.246 61.492 61.300 -0.089 0.000 1.415 101 I CB -0.338 37.618 38.000 -0.073 0.000 1.385 101 I HN 0.554 nan 8.210 nan 0.000 0.552 102 A N 9.556 132.239 122.820 -0.230 0.000 2.445 102 A HA 0.435 4.755 4.320 0.000 0.000 0.242 102 A C -2.099 175.292 177.584 -0.321 0.000 1.075 102 A CA -0.893 50.914 52.037 -0.382 0.000 0.777 102 A CB -0.538 17.925 19.000 -0.895 0.000 1.013 102 A HN 0.506 nan 8.150 nan 0.000 0.493 103 P HA 0.086 nan 4.420 nan 0.000 0.269 103 P C -0.243 176.820 177.300 -0.396 0.000 1.217 103 P CA -0.078 62.749 63.100 -0.455 0.000 0.783 103 P CB 0.369 31.595 31.700 -0.790 0.000 0.898 104 E N 2.135 122.198 120.200 -0.228 0.000 2.413 104 E HA 0.086 4.436 4.350 0.000 0.000 0.263 104 E C -0.418 176.190 176.600 0.013 0.000 1.015 104 E CA 0.644 56.993 56.400 -0.084 0.000 0.916 104 E CB 0.080 29.756 29.700 -0.040 0.000 0.947 104 E HN 0.463 nan 8.360 nan 0.000 0.440 105 D N 0.000 120.452 120.400 0.087 0.000 6.856 105 D HA 0.000 4.640 4.640 0.000 0.000 0.175 105 D CA 0.000 54.088 54.000 0.146 0.000 0.868 105 D CB 0.000 40.896 40.800 0.160 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683