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 1j8b_1_A DATA FIRST_RESID 7 DATA SEQUENCE LGGLXKQAQQ XQEKXQKXQE EIAQLEVTGE SGAGLVKITI NGAHNCRRID DATA SEQUENCE IDPSLXEDDK EXLEDLIAAA FNDAVRRAEE LQKEKXASVT AG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.870 176.870 -0.000 0.000 1.165 7 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 7 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 8 G N -0.243 108.556 108.800 -0.000 0.000 4.470 8 G HA2 0.445 4.405 3.960 0.001 0.000 0.220 8 G HA3 0.445 4.405 3.960 0.001 0.000 0.220 8 G C 0.357 175.256 174.900 -0.000 0.000 0.780 8 G CA 0.431 45.531 45.100 -0.000 0.000 0.977 8 G HN 1.234 nan 8.290 nan 0.000 0.749 9 G N -0.569 108.230 108.800 -0.000 0.000 2.619 9 G HA2 0.173 4.133 3.960 0.001 0.000 0.686 9 G HA3 0.173 4.133 3.960 0.001 0.000 0.686 9 G C -0.037 174.863 174.900 -0.001 0.000 1.256 9 G CA -0.406 44.694 45.100 -0.000 0.000 0.826 9 G HN 0.884 nan 8.290 nan 0.000 0.619 13 Q N 0.764 120.563 119.800 -0.001 0.000 2.135 13 Q HA -0.089 4.251 4.340 0.001 0.000 0.204 13 Q C 1.872 177.871 176.000 -0.001 0.000 0.981 13 Q CA 1.950 57.753 55.803 -0.001 0.000 0.856 13 Q CB -0.022 28.715 28.738 -0.001 0.000 0.902 13 Q HN 0.452 nan 8.270 nan 0.000 0.425 14 A N 0.297 123.116 122.820 -0.001 0.000 1.930 14 A HA -0.248 4.073 4.320 0.001 0.000 0.217 14 A C 1.959 179.543 177.584 -0.001 0.000 1.175 14 A CA 1.447 53.484 52.037 -0.001 0.000 0.627 14 A CB -0.440 18.559 19.000 -0.001 0.000 0.815 14 A HN 0.238 nan 8.150 nan 0.000 0.443 15 Q N 0.281 120.080 119.800 -0.001 0.000 1.985 15 Q HA -0.148 4.193 4.340 0.001 0.000 0.207 15 Q C 1.270 177.269 176.000 -0.002 0.000 0.996 15 Q CA 1.620 57.422 55.803 -0.002 0.000 0.851 15 Q CB -0.396 28.341 28.738 -0.001 0.000 0.921 15 Q HN 0.788 nan 8.270 nan 0.000 0.418 19 E N 1.229 121.427 120.200 -0.003 0.000 2.072 19 E HA -0.062 4.288 4.350 0.001 0.000 0.191 19 E C 0.500 177.098 176.600 -0.003 0.000 0.985 19 E CA 0.814 57.212 56.400 -0.003 0.000 0.801 19 E CB 0.247 29.945 29.700 -0.003 0.000 0.750 19 E HN -0.048 nan 8.360 nan 0.000 0.452 26 E N 1.430 121.624 120.200 -0.011 0.000 2.106 26 E HA -0.184 4.167 4.350 0.001 0.000 0.192 26 E C 1.488 178.083 176.600 -0.008 0.000 0.984 26 E CA 1.245 57.637 56.400 -0.012 0.000 0.806 26 E CB 0.164 29.858 29.700 -0.011 0.000 0.750 26 E HN 0.259 nan 8.360 nan 0.000 0.458 27 E N 0.941 121.138 120.200 -0.005 0.000 2.031 27 E HA -0.204 4.147 4.350 0.001 0.000 0.193 27 E C 2.103 178.703 176.600 -0.000 0.000 0.994 27 E CA 0.965 57.364 56.400 -0.002 0.000 0.800 27 E CB -0.047 29.652 29.700 -0.001 0.000 0.752 27 E HN 0.199 nan 8.360 nan 0.000 0.447 28 I N 1.090 121.659 120.570 -0.001 0.000 2.194 28 I HA -0.303 3.868 4.170 0.001 0.000 0.246 28 I C 2.435 178.553 176.117 0.003 0.000 1.093 28 I CA 1.183 62.484 61.300 0.002 0.000 1.355 28 I CB -0.342 37.659 38.000 0.001 0.000 1.046 28 I HN 0.180 nan 8.210 nan 0.000 0.413 29 A N -0.254 122.563 122.820 -0.005 0.000 2.216 29 A HA -0.147 4.174 4.320 0.001 0.000 0.214 29 A C 2.095 179.679 177.584 0.001 0.000 1.160 29 A CA 0.986 53.018 52.037 -0.009 0.000 0.725 29 A CB -0.287 18.696 19.000 -0.029 0.000 0.784 29 A HN 0.450 nan 8.150 nan 0.000 0.472 30 Q N -0.464 119.339 119.800 0.004 0.000 2.398 30 Q HA 0.183 4.523 4.340 0.001 0.000 0.204 30 Q C 0.327 176.336 176.000 0.015 0.000 0.932 30 Q CA 0.167 55.976 55.803 0.009 0.000 0.916 30 Q CB -0.108 28.634 28.738 0.006 0.000 1.024 30 Q HN 0.624 nan 8.270 nan 0.000 0.504 31 L N 1.542 122.775 121.223 0.016 0.000 2.452 31 L HA 0.080 4.420 4.340 0.001 0.000 0.267 31 L C 0.490 177.376 176.870 0.028 0.000 1.188 31 L CA 0.172 55.023 54.840 0.019 0.000 0.821 31 L CB 0.380 42.449 42.059 0.017 0.000 1.102 31 L HN -0.033 nan 8.230 nan 0.000 0.470 32 E N 0.671 120.886 120.200 0.025 0.000 2.212 32 E HA 0.559 4.909 4.350 0.001 0.000 0.270 32 E C -1.084 175.532 176.600 0.026 0.000 0.956 32 E CA -0.691 55.727 56.400 0.030 0.000 0.825 32 E CB 2.472 32.186 29.700 0.023 0.000 1.167 32 E HN 0.384 nan 8.360 nan 0.000 0.400 33 V N -1.142 118.790 119.914 0.030 0.000 2.962 33 V HA 0.668 4.788 4.120 0.001 0.000 0.313 33 V C -0.522 175.577 176.094 0.008 0.000 1.099 33 V CA -0.699 61.613 62.300 0.020 0.000 0.971 33 V CB 2.094 33.933 31.823 0.027 0.000 1.028 33 V HN 0.587 nan 8.190 nan 0.000 0.430 34 T N 2.749 117.300 114.554 -0.005 0.000 2.833 34 T HA 0.698 5.048 4.350 0.001 0.000 0.297 34 T C 0.332 175.013 174.700 -0.031 0.000 1.015 34 T CA 0.130 62.217 62.100 -0.023 0.000 0.963 34 T CB 0.908 69.760 68.868 -0.026 0.000 0.955 34 T HN 1.324 nan 8.240 nan 0.000 0.449 35 G N 2.407 111.180 108.800 -0.045 0.000 2.504 35 G HA2 0.651 4.611 3.960 0.001 0.000 0.288 35 G HA3 0.651 4.611 3.960 0.001 0.000 0.288 35 G C -0.570 174.289 174.900 -0.068 0.000 1.182 35 G CA -0.564 44.508 45.100 -0.047 0.000 0.894 35 G HN 0.688 nan 8.290 nan 0.000 0.521 36 E N -1.545 118.622 120.200 -0.054 0.000 2.433 36 E HA 0.651 5.002 4.350 0.001 0.000 0.278 36 E C -0.671 175.902 176.600 -0.046 0.000 0.976 36 E CA -0.886 55.479 56.400 -0.059 0.000 0.793 36 E CB 1.485 31.158 29.700 -0.045 0.000 1.311 36 E HN 0.723 nan 8.360 nan 0.000 0.460 37 S N -0.434 115.238 115.700 -0.046 0.000 2.595 37 S HA 0.707 5.178 4.470 0.001 0.000 0.281 37 S C 0.627 175.211 174.600 -0.027 0.000 1.117 37 S CA -0.602 57.580 58.200 -0.030 0.000 0.873 37 S CB 1.180 64.364 63.200 -0.028 0.000 1.108 37 S HN 1.928 nan 8.310 nan 0.000 0.477 38 G N 0.427 109.216 108.800 -0.018 0.000 2.295 38 G HA2 0.191 4.152 3.960 0.001 0.000 0.287 38 G HA3 0.191 4.152 3.960 0.001 0.000 0.287 38 G C 0.784 175.674 174.900 -0.017 0.000 1.055 38 G CA 0.484 45.575 45.100 -0.016 0.000 0.922 38 G HN 2.410 nan 8.290 nan 0.000 0.503 39 A N -1.465 121.345 122.820 -0.016 0.000 2.704 39 A HA 0.345 4.666 4.320 0.001 0.000 0.299 39 A C 2.489 180.062 177.584 -0.018 0.000 1.507 39 A CA 1.743 53.771 52.037 -0.015 0.000 0.776 39 A CB -1.260 17.733 19.000 -0.012 0.000 1.027 39 A HN 2.924 nan 8.150 nan 0.000 0.475 40 G N -2.796 105.990 108.800 -0.024 0.000 2.176 40 G HA2 -0.259 3.701 3.960 0.001 0.000 0.232 40 G HA3 -0.259 3.701 3.960 0.001 0.000 0.232 40 G C 0.794 175.676 174.900 -0.031 0.000 0.986 40 G CA 0.641 45.724 45.100 -0.028 0.000 0.643 40 G HN 1.178 nan 8.290 nan 0.000 0.522 41 L N -0.605 120.600 121.223 -0.029 0.000 2.079 41 L HA 0.083 4.423 4.340 0.001 0.000 0.210 41 L C 1.004 177.850 176.870 -0.039 0.000 1.081 41 L CA 1.430 56.253 54.840 -0.028 0.000 0.752 41 L CB -0.116 41.929 42.059 -0.023 0.000 0.896 41 L HN 0.219 nan 8.230 nan 0.000 0.433 42 V N -0.143 119.740 119.914 -0.052 0.000 2.638 42 V HA 0.314 4.434 4.120 0.001 0.000 0.306 42 V C -0.640 175.398 176.094 -0.093 0.000 1.052 42 V CA -0.822 61.432 62.300 -0.077 0.000 0.885 42 V CB 1.957 33.725 31.823 -0.092 0.000 0.999 42 V HN 0.085 nan 8.190 nan 0.000 0.424 43 K N 5.486 125.822 120.400 -0.106 0.000 2.397 43 K HA 0.744 5.064 4.320 0.001 0.000 0.253 43 K C -1.421 175.088 176.600 -0.153 0.000 0.932 43 K CA -0.531 55.692 56.287 -0.106 0.000 0.795 43 K CB 2.690 35.148 32.500 -0.071 0.000 1.159 43 K HN 0.504 nan 8.250 nan 0.000 0.424 44 I N 1.892 122.351 120.570 -0.184 0.000 2.498 44 I HA 0.250 4.420 4.170 0.001 0.000 0.290 44 I C -0.555 175.483 176.117 -0.131 0.000 1.032 44 I CA -0.745 60.408 61.300 -0.244 0.000 1.073 44 I CB 2.443 40.112 38.000 -0.551 0.000 1.251 44 I HN 0.496 nan 8.210 nan 0.000 0.426 45 T N 7.115 121.622 114.554 -0.078 0.000 2.771 45 T HA 0.677 5.027 4.350 0.001 0.000 0.281 45 T C -0.262 174.451 174.700 0.023 0.000 0.982 45 T CA -0.365 61.722 62.100 -0.021 0.000 0.978 45 T CB 1.005 69.866 68.868 -0.012 0.000 0.930 45 T HN 0.509 nan 8.240 nan 0.000 0.447 46 I N 0.886 121.485 120.570 0.047 0.000 3.042 46 I HA 0.770 4.941 4.170 0.001 0.000 0.310 46 I C -0.695 175.477 176.117 0.091 0.000 1.117 46 I CA -1.297 60.059 61.300 0.092 0.000 1.003 46 I CB 2.380 40.459 38.000 0.133 0.000 1.228 46 I HN 0.491 nan 8.210 nan 0.000 0.443 47 N N 2.041 120.805 118.700 0.107 0.000 2.643 47 N HA 0.406 5.147 4.740 0.001 0.000 0.305 47 N C 0.927 176.514 175.510 0.129 0.000 1.283 47 N CA -0.187 52.916 53.050 0.089 0.000 0.946 47 N CB 0.163 38.682 38.487 0.054 0.000 1.149 47 N HN 0.821 nan 8.380 nan 0.000 0.600 48 G N -1.306 107.533 108.800 0.066 0.000 2.448 48 G HA2 -0.104 3.856 3.960 0.001 0.000 0.219 48 G HA3 -0.104 3.856 3.960 0.001 0.000 0.219 48 G C 1.111 175.923 174.900 -0.147 0.000 1.127 48 G CA 0.984 46.093 45.100 0.016 0.000 0.766 48 G HN 0.791 nan 8.290 nan 0.000 0.552 49 A N -0.554 122.208 122.820 -0.097 0.000 2.238 49 A HA 0.259 4.579 4.320 0.001 0.000 0.208 49 A C 1.103 178.634 177.584 -0.088 0.000 1.177 49 A CA 0.857 52.807 52.037 -0.144 0.000 0.804 49 A CB -0.321 18.651 19.000 -0.047 0.000 0.823 49 A HN 0.459 nan 8.150 nan 0.000 0.482 50 H N -1.744 117.341 119.070 0.025 0.000 2.941 50 H HA -0.143 4.413 4.556 0.000 0.000 0.279 50 H C -0.068 175.285 175.328 0.042 0.000 1.247 50 H CA 0.662 56.731 56.048 0.036 0.000 1.129 50 H CB -2.278 27.497 29.762 0.021 0.000 1.313 50 H HN 0.710 nan 8.280 nan 0.000 0.384 51 N N 0.081 118.869 118.700 0.146 0.000 2.458 51 N HA 0.248 4.988 4.740 0.001 0.000 0.270 51 N C -0.224 175.357 175.510 0.119 0.000 1.102 51 N CA -0.134 52.978 53.050 0.103 0.000 0.967 51 N CB 0.671 39.197 38.487 0.065 0.000 1.078 51 N HN 0.432 nan 8.380 nan 0.000 0.471 52 C N 5.443 124.823 119.300 0.135 0.000 2.373 52 C HA 0.372 4.833 4.460 0.001 0.000 0.354 52 C C 1.566 176.615 174.990 0.099 0.000 1.249 52 C CA -0.486 58.630 59.018 0.164 0.000 1.784 52 C CB -0.833 27.075 27.740 0.280 0.000 2.408 52 C HN 0.836 nan 8.230 nan 0.000 0.542 53 R N 3.197 123.738 120.500 0.069 0.000 2.105 53 R HA 0.153 4.493 4.340 0.001 0.000 0.214 53 R C 0.440 176.757 176.300 0.028 0.000 1.091 53 R CA 0.593 56.718 56.100 0.043 0.000 1.007 53 R CB 0.098 30.418 30.300 0.033 0.000 0.912 53 R HN 0.809 nan 8.270 nan 0.000 0.450 54 R N 0.064 120.571 120.500 0.012 0.000 2.710 54 R HA 0.518 4.858 4.340 0.001 0.000 0.270 54 R C -1.227 175.049 176.300 -0.041 0.000 1.021 54 R CA -0.678 55.418 56.100 -0.006 0.000 0.889 54 R CB 1.380 31.674 30.300 -0.009 0.000 1.243 54 R HN -0.114 nan 8.270 nan 0.000 0.464 55 I N 0.936 121.476 120.570 -0.050 0.000 2.533 55 I HA 0.283 4.454 4.170 0.001 0.000 0.290 55 I C -1.341 174.735 176.117 -0.068 0.000 1.056 55 I CA -0.831 60.411 61.300 -0.096 0.000 1.057 55 I CB 2.461 40.400 38.000 -0.102 0.000 1.240 55 I HN 0.613 nan 8.210 nan 0.000 0.423 56 D N 7.566 127.919 120.400 -0.079 0.000 2.469 56 D HA 0.457 5.097 4.640 0.001 0.000 0.251 56 D C -0.946 175.320 176.300 -0.058 0.000 1.173 56 D CA -0.225 53.742 54.000 -0.054 0.000 0.882 56 D CB 1.220 41.992 40.800 -0.046 0.000 1.129 56 D HN 0.303 nan 8.370 nan 0.000 0.549 57 I N 2.608 123.151 120.570 -0.045 0.000 2.331 57 I HA 0.166 4.336 4.170 0.001 0.000 0.292 57 I C 0.455 176.556 176.117 -0.027 0.000 0.998 57 I CA -0.875 60.402 61.300 -0.039 0.000 1.267 57 I CB 1.368 39.350 38.000 -0.030 0.000 1.386 57 I HN 0.302 nan 8.210 nan 0.000 0.476 58 D N 8.267 128.651 120.400 -0.026 0.000 2.458 58 D HA 0.044 4.684 4.640 0.001 0.000 0.243 58 D C -1.538 174.753 176.300 -0.015 0.000 1.146 58 D CA -0.932 53.056 54.000 -0.020 0.000 0.877 58 D CB 1.160 41.948 40.800 -0.019 0.000 1.176 58 D HN 0.252 nan 8.370 nan 0.000 0.461 59 P HA -0.238 nan 4.420 nan 0.000 0.216 59 P C 1.325 178.621 177.300 -0.008 0.000 1.154 59 P CA 1.386 64.481 63.100 -0.009 0.000 0.865 59 P CB -0.069 31.627 31.700 -0.008 0.000 0.789 60 S N -1.282 114.413 115.700 -0.008 0.000 2.420 60 S HA -0.146 4.325 4.470 0.001 0.000 0.237 60 S C 0.974 175.570 174.600 -0.006 0.000 1.023 60 S CA 0.781 58.977 58.200 -0.007 0.000 0.991 60 S CB -1.375 61.821 63.200 -0.007 0.000 0.792 60 S HN 0.003 nan 8.310 nan 0.000 0.488 64 D N 0.745 121.145 120.400 0.000 0.000 2.668 64 D HA 0.101 4.741 4.640 0.001 0.000 0.249 64 D C -0.468 175.833 176.300 0.002 0.000 1.150 64 D CA -0.557 53.444 54.000 0.001 0.000 1.090 64 D CB 0.735 41.535 40.800 -0.000 0.000 1.244 64 D HN -0.153 nan 8.370 nan 0.000 0.636 65 D N 1.068 121.469 120.400 0.002 0.000 2.648 65 D HA -0.108 4.533 4.640 0.001 0.000 0.229 65 D C 1.149 177.452 176.300 0.005 0.000 1.119 65 D CA 0.541 54.543 54.000 0.003 0.000 0.850 65 D CB 0.718 41.520 40.800 0.003 0.000 1.169 65 D HN 0.356 nan 8.370 nan 0.000 0.489 66 K N 3.195 123.599 120.400 0.006 0.000 2.365 66 K HA -0.065 4.256 4.320 0.001 0.000 0.199 66 K C 0.944 177.550 176.600 0.010 0.000 1.045 66 K CA 0.289 56.580 56.287 0.008 0.000 0.962 66 K CB 0.287 32.793 32.500 0.009 0.000 0.759 66 K HN 0.485 nan 8.250 nan 0.000 0.469 70 E N 0.488 120.702 120.200 0.024 0.000 2.077 70 E HA -0.196 4.154 4.350 0.001 0.000 0.193 70 E C 0.946 177.571 176.600 0.041 0.000 0.989 70 E CA 1.692 58.114 56.400 0.037 0.000 0.800 70 E CB -0.020 29.698 29.700 0.030 0.000 0.746 70 E HN 0.542 nan 8.360 nan 0.000 0.452 71 D N 0.616 121.032 120.400 0.027 0.000 2.117 71 D HA -0.128 4.512 4.640 0.001 0.000 0.197 71 D C 2.063 178.378 176.300 0.025 0.000 0.987 71 D CA 0.830 54.845 54.000 0.025 0.000 0.829 71 D CB -0.183 40.626 40.800 0.015 0.000 0.961 71 D HN 0.149 nan 8.370 nan 0.000 0.460 72 L N 0.316 121.547 121.223 0.014 0.000 2.056 72 L HA -0.102 4.238 4.340 0.001 0.000 0.207 72 L C 2.488 179.356 176.870 -0.004 0.000 1.078 72 L CA 0.602 55.443 54.840 0.001 0.000 0.749 72 L CB -0.261 41.792 42.059 -0.010 0.000 0.901 72 L HN 0.011 nan 8.230 nan 0.000 0.433 73 I N -0.057 120.520 120.570 0.012 0.000 2.179 73 I HA -0.286 3.884 4.170 0.001 0.000 0.242 73 I C 2.808 179.006 176.117 0.135 0.000 1.088 73 I CA 1.272 62.581 61.300 0.014 0.000 1.357 73 I CB -0.471 37.579 38.000 0.083 0.000 1.051 73 I HN 0.184 nan 8.210 nan 0.000 0.409 74 A N 0.654 123.572 122.820 0.163 0.000 1.933 74 A HA -0.170 4.150 4.320 0.001 0.000 0.218 74 A C 2.521 180.191 177.584 0.143 0.000 1.175 74 A CA 1.895 54.050 52.037 0.196 0.000 0.628 74 A CB -0.840 18.222 19.000 0.103 0.000 0.814 74 A HN 0.444 nan 8.150 nan 0.000 0.444 75 A N -0.217 122.645 122.820 0.070 0.000 1.898 75 A HA 0.198 4.519 4.320 0.001 0.000 0.216 75 A C 2.489 180.087 177.584 0.023 0.000 1.181 75 A CA 1.943 54.003 52.037 0.038 0.000 0.620 75 A CB -0.943 18.066 19.000 0.015 0.000 0.819 75 A HN 1.026 nan 8.150 nan 0.000 0.442 76 A N -1.194 121.617 122.820 -0.015 0.000 1.902 76 A HA -0.014 4.306 4.320 0.001 0.000 0.217 76 A C 2.027 179.566 177.584 -0.075 0.000 1.181 76 A CA 1.369 53.354 52.037 -0.086 0.000 0.623 76 A CB -0.743 18.146 19.000 -0.185 0.000 0.818 76 A HN 0.498 nan 8.150 nan 0.000 0.443 77 F N 0.554 120.484 119.950 -0.033 0.000 2.102 77 F HA -0.205 4.322 4.527 0.000 0.000 0.298 77 F C 2.387 178.147 175.800 -0.068 0.000 1.105 77 F CA 1.379 59.350 58.000 -0.049 0.000 1.239 77 F CB -0.155 38.819 39.000 -0.044 0.000 0.991 77 F HN 0.223 nan 8.300 nan 0.000 0.474 78 N N 0.202 118.991 118.700 0.149 0.000 2.166 78 N HA -0.199 4.541 4.740 0.001 0.000 0.186 78 N C 1.415 176.937 175.510 0.021 0.000 1.019 78 N CA 1.573 54.655 53.050 0.053 0.000 0.856 78 N CB -0.715 37.796 38.487 0.040 0.000 0.993 78 N HN 0.295 nan 8.380 nan 0.000 0.426 79 D N 0.522 120.932 120.400 0.018 0.000 2.097 79 D HA -0.018 4.622 4.640 0.001 0.000 0.195 79 D C 1.790 178.087 176.300 -0.005 0.000 0.989 79 D CA 1.345 55.345 54.000 0.000 0.000 0.827 79 D CB -0.100 40.694 40.800 -0.010 0.000 0.966 79 D HN 0.216 nan 8.370 nan 0.000 0.456 80 A N -0.136 122.681 122.820 -0.006 0.000 1.902 80 A HA -0.122 4.198 4.320 0.001 0.000 0.217 80 A C 2.514 180.085 177.584 -0.022 0.000 1.181 80 A CA 1.640 53.673 52.037 -0.008 0.000 0.623 80 A CB -0.896 18.104 19.000 -0.001 0.000 0.818 80 A HN 0.217 nan 8.150 nan 0.000 0.443 81 V N 0.331 120.207 119.914 -0.063 0.000 2.407 81 V HA -0.292 3.828 4.120 0.001 0.000 0.248 81 V C 2.651 178.713 176.094 -0.052 0.000 1.055 81 V CA 2.252 64.446 62.300 -0.176 0.000 1.049 81 V CB -0.874 30.793 31.823 -0.260 0.000 0.662 81 V HN 0.542 nan 8.190 nan 0.000 0.455 82 R N -0.054 120.436 120.500 -0.018 0.000 2.081 82 R HA -0.116 4.224 4.340 0.001 0.000 0.235 82 R C 2.502 178.813 176.300 0.018 0.000 1.131 82 R CA 1.420 57.524 56.100 0.006 0.000 0.960 82 R CB -0.398 29.905 30.300 0.005 0.000 0.856 82 R HN 0.485 nan 8.270 nan 0.000 0.436 83 R N 0.473 120.981 120.500 0.014 0.000 2.092 83 R HA -0.013 4.328 4.340 0.001 0.000 0.231 83 R C 2.363 178.686 176.300 0.037 0.000 1.119 83 R CA 1.189 57.301 56.100 0.020 0.000 0.970 83 R CB -0.305 30.002 30.300 0.012 0.000 0.864 83 R HN 0.201 nan 8.270 nan 0.000 0.440 84 A N 1.486 124.339 122.820 0.055 0.000 1.898 84 A HA -0.184 4.137 4.320 0.001 0.000 0.216 84 A C 1.887 179.535 177.584 0.107 0.000 1.181 84 A CA 1.306 53.404 52.037 0.101 0.000 0.620 84 A CB -0.273 18.840 19.000 0.188 0.000 0.819 84 A HN 0.303 nan 8.150 nan 0.000 0.442 85 E N -0.762 119.502 120.200 0.108 0.000 2.077 85 E HA -0.218 4.132 4.350 0.001 0.000 0.193 85 E C 2.067 178.698 176.600 0.052 0.000 0.989 85 E CA 1.198 57.651 56.400 0.088 0.000 0.800 85 E CB -0.121 29.628 29.700 0.082 0.000 0.746 85 E HN 0.594 nan 8.360 nan 0.000 0.452 86 E N 1.395 121.619 120.200 0.041 0.000 2.085 86 E HA -0.175 4.175 4.350 0.001 0.000 0.194 86 E C 1.950 178.566 176.600 0.026 0.000 0.994 86 E CA 0.781 57.198 56.400 0.028 0.000 0.801 86 E CB -0.280 29.433 29.700 0.022 0.000 0.743 86 E HN 0.266 nan 8.360 nan 0.000 0.453 87 L N 0.071 121.313 121.223 0.031 0.000 2.046 87 L HA -0.237 4.104 4.340 0.001 0.000 0.208 87 L C 2.109 178.993 176.870 0.023 0.000 1.077 87 L CA 1.407 56.263 54.840 0.026 0.000 0.747 87 L CB -0.295 41.782 42.059 0.029 0.000 0.896 87 L HN 0.146 nan 8.230 nan 0.000 0.432 88 Q N 0.419 120.236 119.800 0.029 0.000 2.096 88 Q HA -0.302 4.039 4.340 0.001 0.000 0.204 88 Q C 2.080 178.089 176.000 0.014 0.000 0.982 88 Q CA 2.180 57.994 55.803 0.019 0.000 0.850 88 Q CB -0.520 28.229 28.738 0.018 0.000 0.901 88 Q HN 0.598 nan 8.270 nan 0.000 0.422 89 K N 0.568 120.978 120.400 0.017 0.000 2.025 89 K HA -0.157 4.164 4.320 0.001 0.000 0.207 89 K C 2.046 178.652 176.600 0.011 0.000 1.049 89 K CA 1.132 57.427 56.287 0.013 0.000 0.933 89 K CB 0.040 32.549 32.500 0.015 0.000 0.714 89 K HN 0.018 nan 8.250 nan 0.000 0.438 90 E N 1.372 121.580 120.200 0.012 0.000 2.031 90 E HA -0.129 4.221 4.350 0.001 0.000 0.193 90 E C 0.313 176.918 176.600 0.008 0.000 0.994 90 E CA 1.082 57.487 56.400 0.010 0.000 0.800 90 E CB 0.088 29.794 29.700 0.011 0.000 0.752 90 E HN 0.139 nan 8.360 nan 0.000 0.447 94 S N 0.101 115.804 115.700 0.004 0.000 2.355 94 S HA -0.092 4.378 4.470 0.001 0.000 0.222 94 S C 1.904 176.506 174.600 0.003 0.000 1.031 94 S CA 1.977 60.179 58.200 0.004 0.000 0.993 94 S CB -0.306 62.897 63.200 0.004 0.000 0.859 94 S HN 0.535 nan 8.310 nan 0.000 0.453 95 V N 1.862 121.778 119.914 0.003 0.000 2.287 95 V HA -0.119 4.001 4.120 0.001 0.000 0.248 95 V C 1.970 178.065 176.094 0.002 0.000 1.053 95 V CA 1.937 64.239 62.300 0.002 0.000 1.027 95 V CB -1.321 30.503 31.823 0.002 0.000 0.646 95 V HN 0.822 nan 8.190 nan 0.000 0.447 96 T N -0.414 114.141 114.554 0.002 0.000 4.099 96 T HA 0.440 4.790 4.350 0.001 0.000 0.223 96 T C 0.606 175.307 174.700 0.002 0.000 0.968 96 T CA 0.208 62.309 62.100 0.001 0.000 0.966 96 T CB -0.145 68.724 68.868 0.001 0.000 1.328 96 T HN 0.439 nan 8.240 nan 0.000 0.783 97 A N 1.416 124.237 122.820 0.002 0.000 3.395 97 A HA 0.499 4.819 4.320 0.001 0.000 0.280 97 A C 1.155 178.740 177.584 0.001 0.000 2.142 97 A CA 0.189 52.227 52.037 0.002 0.000 1.474 97 A CB -1.315 17.686 19.000 0.001 0.000 0.834 97 A HN 1.242 nan 8.150 nan 0.000 0.574 98 G N 0.000 108.801 108.800 0.001 0.000 5.446 98 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 98 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 98 G CA 0.000 45.101 45.100 0.001 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925