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 3lja_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.613 176.600 0.022 0.000 0.988 16 K CA 0.000 56.292 56.287 0.008 0.000 0.838 16 K CB 0.000 32.502 32.500 0.003 0.000 1.064 17 R N 0.599 121.127 120.500 0.046 0.000 2.437 17 R HA 0.387 4.727 4.340 0.000 0.000 0.310 17 R C -0.157 176.219 176.300 0.126 0.000 0.955 17 R CA -0.386 55.756 56.100 0.071 0.000 0.851 17 R CB 0.865 31.193 30.300 0.046 0.000 1.161 17 R HN 0.191 nan 8.270 nan 0.000 0.446 18 H N 1.868 120.939 119.070 0.003 0.000 4.055 18 H HA 0.388 4.944 4.556 0.000 0.000 0.197 18 H C -0.392 174.938 175.328 0.003 0.000 1.410 18 H CA -0.446 55.604 56.048 0.003 0.000 1.675 18 H CB 0.628 30.392 29.762 0.003 0.000 1.589 18 H HN 0.345 nan 8.280 nan 0.000 0.467 19 R N 1.855 122.339 120.500 -0.027 0.000 2.730 19 R HA -0.136 4.204 4.340 0.000 0.000 0.290 19 R C -0.473 175.708 176.300 -0.198 0.000 0.964 19 R CA 0.266 56.307 56.100 -0.097 0.000 0.782 19 R CB -0.612 29.676 30.300 -0.020 0.000 2.060 19 R HN 0.368 nan 8.270 nan 0.000 0.503 20 K N 1.686 121.901 120.400 -0.309 0.000 2.295 20 K HA 0.147 4.467 4.320 0.000 0.000 0.270 20 K C 0.255 176.789 176.600 -0.110 0.000 1.011 20 K CA -0.360 55.790 56.287 -0.227 0.000 0.953 20 K CB 0.799 33.159 32.500 -0.234 0.000 0.956 20 K HN 0.182 nan 8.250 nan 0.000 0.477 21 V N 5.263 125.130 119.914 -0.079 0.000 2.617 21 V HA -0.067 4.053 4.120 0.000 0.000 0.304 21 V C 0.423 176.495 176.094 -0.036 0.000 1.040 21 V CA 0.367 62.639 62.300 -0.047 0.000 1.149 21 V CB 0.094 31.895 31.823 -0.036 0.000 0.914 21 V HN 0.568 nan 8.190 nan 0.000 0.487 22 L N 7.546 128.754 121.223 -0.025 0.000 2.265 22 L HA 0.658 4.998 4.340 0.000 0.000 0.289 22 L C 0.270 177.134 176.870 -0.010 0.000 1.033 22 L CA -0.306 54.525 54.840 -0.015 0.000 0.814 22 L CB 0.749 42.802 42.059 -0.010 0.000 1.203 22 L HN 0.773 nan 8.230 nan 0.000 0.423 23 R N 1.381 121.876 120.500 -0.008 0.000 2.604 23 R HA 0.408 4.748 4.340 0.000 0.000 0.281 23 R C -0.866 175.434 176.300 -0.001 0.000 1.020 23 R CA -0.793 55.305 56.100 -0.004 0.000 0.899 23 R CB 1.607 31.904 30.300 -0.006 0.000 1.205 23 R HN 0.484 nan 8.270 nan 0.000 0.450 24 D N 0.785 121.186 120.400 0.002 0.000 2.907 24 D HA -0.139 4.501 4.640 0.000 0.000 0.226 24 D C -0.161 176.143 176.300 0.006 0.000 1.141 24 D CA 0.993 54.996 54.000 0.005 0.000 0.779 24 D CB -0.667 40.135 40.800 0.003 0.000 1.095 24 D HN 0.746 nan 8.370 nan 0.000 0.430 25 N N -0.143 118.561 118.700 0.007 0.000 2.550 25 N HA -0.068 4.672 4.740 0.000 0.000 0.186 25 N C 1.774 177.292 175.510 0.013 0.000 1.110 25 N CA 0.293 53.348 53.050 0.009 0.000 0.912 25 N CB 0.081 38.574 38.487 0.009 0.000 0.968 25 N HN 0.432 nan 8.380 nan 0.000 0.448 26 I N 1.731 122.310 120.570 0.015 0.000 2.454 26 I HA -0.182 3.988 4.170 0.000 0.000 0.254 26 I C 1.845 177.973 176.117 0.019 0.000 1.156 26 I CA 1.152 62.464 61.300 0.020 0.000 1.433 26 I CB -0.060 37.954 38.000 0.023 0.000 1.082 26 I HN -0.020 nan 8.210 nan 0.000 0.432 27 Q N -0.017 119.791 119.800 0.013 0.000 2.488 27 Q HA 0.063 4.403 4.340 0.000 0.000 0.211 27 Q C 2.046 178.049 176.000 0.005 0.000 0.967 27 Q CA 0.976 56.785 55.803 0.009 0.000 0.926 27 Q CB -0.574 28.166 28.738 0.004 0.000 0.992 27 Q HN 0.596 nan 8.270 nan 0.000 0.506 28 G N 0.225 109.029 108.800 0.008 0.000 2.744 28 G HA2 -0.026 3.934 3.960 0.000 0.000 0.211 28 G HA3 -0.026 3.934 3.960 0.000 0.000 0.211 28 G C 0.649 175.554 174.900 0.009 0.000 1.143 28 G CA -0.143 44.961 45.100 0.006 0.000 0.788 28 G HN 0.156 nan 8.290 nan 0.000 0.534 29 I N 3.427 124.006 120.570 0.015 0.000 2.241 29 I HA 0.155 4.325 4.170 0.000 0.000 0.294 29 I C 0.914 177.042 176.117 0.018 0.000 1.145 29 I CA -0.681 60.631 61.300 0.021 0.000 1.261 29 I CB -0.829 37.189 38.000 0.031 0.000 1.475 29 I HN -0.035 nan 8.210 nan 0.000 0.533 30 T N 1.116 115.671 114.554 0.002 0.000 2.868 30 T HA 0.173 4.523 4.350 0.000 0.000 0.292 30 T C 1.314 175.989 174.700 -0.042 0.000 1.028 30 T CA -0.599 61.485 62.100 -0.027 0.000 1.059 30 T CB 1.839 70.687 68.868 -0.034 0.000 0.991 30 T HN 0.578 nan 8.240 nan 0.000 0.531 31 K N 1.394 121.706 120.400 -0.146 0.000 2.077 31 K HA -0.159 4.161 4.320 0.000 0.000 0.213 31 K C -0.858 175.657 176.600 -0.142 0.000 1.051 31 K CA 1.941 58.026 56.287 -0.337 0.000 0.929 31 K CB -1.246 30.918 32.500 -0.561 0.000 0.715 31 K HN 0.478 nan 8.250 nan 0.000 0.451 32 P HA -0.082 nan 4.420 nan 0.000 0.218 32 P C 0.784 178.092 177.300 0.013 0.000 1.149 32 P CA 1.644 64.729 63.100 -0.026 0.000 0.817 32 P CB -0.005 31.677 31.700 -0.031 0.000 0.785 33 A N -0.455 122.372 122.820 0.013 0.000 1.898 33 A HA -0.143 4.177 4.320 0.000 0.000 0.216 33 A C 2.187 179.799 177.584 0.048 0.000 1.181 33 A CA 1.278 53.329 52.037 0.024 0.000 0.620 33 A CB -1.553 17.458 19.000 0.018 0.000 0.819 33 A HN 0.094 nan 8.150 nan 0.000 0.442 34 I N -0.879 119.743 120.570 0.087 0.000 2.226 34 I HA -0.259 3.911 4.170 0.000 0.000 0.245 34 I C 2.706 178.903 176.117 0.134 0.000 1.100 34 I CA 1.684 63.063 61.300 0.131 0.000 1.374 34 I CB -0.356 37.802 38.000 0.265 0.000 1.057 34 I HN 0.392 nan 8.210 nan 0.000 0.413 35 R N 1.311 121.916 120.500 0.176 0.000 2.091 35 R HA -0.178 4.162 4.340 0.000 0.000 0.238 35 R C 2.479 178.818 176.300 0.065 0.000 1.136 35 R CA 1.543 57.725 56.100 0.138 0.000 0.959 35 R CB -0.132 30.244 30.300 0.127 0.000 0.856 35 R HN 0.276 nan 8.270 nan 0.000 0.437 36 R N 0.182 120.710 120.500 0.047 0.000 2.081 36 R HA -0.109 4.231 4.340 0.000 0.000 0.235 36 R C 2.451 178.761 176.300 0.017 0.000 1.131 36 R CA 1.542 57.657 56.100 0.026 0.000 0.960 36 R CB -0.393 29.918 30.300 0.019 0.000 0.856 36 R HN 0.265 nan 8.270 nan 0.000 0.436 37 L N 0.165 121.398 121.223 0.017 0.000 2.046 37 L HA -0.179 4.161 4.340 0.000 0.000 0.208 37 L C 2.681 179.548 176.870 -0.006 0.000 1.077 37 L CA 1.381 56.221 54.840 0.001 0.000 0.747 37 L CB -0.555 41.501 42.059 -0.006 0.000 0.896 37 L HN 0.233 nan 8.230 nan 0.000 0.432 38 A N -0.398 122.423 122.820 0.001 0.000 1.978 38 A HA -0.184 4.136 4.320 0.000 0.000 0.220 38 A C 2.383 179.963 177.584 -0.007 0.000 1.170 38 A CA 1.316 53.347 52.037 -0.011 0.000 0.636 38 A CB -0.372 18.620 19.000 -0.012 0.000 0.810 38 A HN 0.259 nan 8.150 nan 0.000 0.448 39 R N -0.678 119.824 120.500 0.003 0.000 2.066 39 R HA -0.073 4.267 4.340 0.000 0.000 0.232 39 R C 2.305 178.604 176.300 -0.002 0.000 1.131 39 R CA 1.491 57.593 56.100 0.003 0.000 0.955 39 R CB -0.712 29.593 30.300 0.009 0.000 0.851 39 R HN 0.639 nan 8.270 nan 0.000 0.432 40 R N 0.296 120.794 120.500 -0.003 0.000 2.127 40 R HA -0.104 4.237 4.340 0.000 0.000 0.238 40 R C 1.936 178.229 176.300 -0.010 0.000 1.134 40 R CA 1.671 57.768 56.100 -0.006 0.000 0.975 40 R CB -0.466 29.829 30.300 -0.007 0.000 0.865 40 R HN 0.315 nan 8.270 nan 0.000 0.447 41 G N -1.395 107.396 108.800 -0.014 0.000 2.920 41 G HA2 0.104 4.064 3.960 0.000 0.000 0.208 41 G HA3 0.104 4.064 3.960 0.000 0.000 0.208 41 G C 0.774 175.664 174.900 -0.016 0.000 1.159 41 G CA 0.352 45.440 45.100 -0.019 0.000 0.784 41 G HN 0.546 nan 8.290 nan 0.000 0.535 42 G N -1.093 107.700 108.800 -0.011 0.000 2.147 42 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 42 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 42 G C 0.145 175.039 174.900 -0.011 0.000 1.005 42 G CA 0.127 45.222 45.100 -0.009 0.000 0.713 42 G HN 0.681 nan 8.290 nan 0.000 0.515 43 V N 0.497 120.403 119.914 -0.012 0.000 2.432 43 V HA 0.380 4.500 4.120 0.000 0.000 0.275 43 V C 1.506 177.596 176.094 -0.007 0.000 1.043 43 V CA 0.643 62.935 62.300 -0.014 0.000 0.925 43 V CB 1.585 33.394 31.823 -0.023 0.000 0.985 43 V HN 0.406 nan 8.190 nan 0.000 0.466 44 K N 4.022 124.418 120.400 -0.007 0.000 2.128 44 K HA 0.193 4.513 4.320 0.000 0.000 0.202 44 K C 0.964 177.565 176.600 0.001 0.000 1.050 44 K CA 0.482 56.769 56.287 -0.001 0.000 0.966 44 K CB 0.373 32.871 32.500 -0.002 0.000 0.759 44 K HN 0.562 nan 8.250 nan 0.000 0.454 45 R N 0.438 120.935 120.500 -0.004 0.000 2.686 45 R HA 0.464 4.804 4.340 0.000 0.000 0.283 45 R C -1.514 174.777 176.300 -0.016 0.000 0.978 45 R CA -0.523 55.576 56.100 -0.002 0.000 0.897 45 R CB 1.489 31.787 30.300 -0.002 0.000 1.192 45 R HN 0.034 nan 8.270 nan 0.000 0.457 46 I N 2.287 122.849 120.570 -0.013 0.000 2.468 46 I HA 0.179 4.349 4.170 0.000 0.000 0.285 46 I C 0.081 176.165 176.117 -0.055 0.000 1.039 46 I CA -0.571 60.693 61.300 -0.060 0.000 1.074 46 I CB 2.066 40.023 38.000 -0.071 0.000 1.228 46 I HN 0.581 nan 8.210 nan 0.000 0.436 47 S N 3.863 119.512 115.700 -0.084 0.000 2.584 47 S HA 0.176 4.646 4.470 0.000 0.000 0.270 47 S C 1.446 176.005 174.600 -0.068 0.000 1.346 47 S CA 0.328 58.494 58.200 -0.056 0.000 1.018 47 S CB 1.345 64.510 63.200 -0.058 0.000 0.899 47 S HN 0.831 nan 8.310 nan 0.000 0.542 48 G N 2.029 110.841 108.800 0.020 0.000 2.443 48 G HA2 -0.010 3.950 3.960 0.000 0.000 0.219 48 G HA3 -0.010 3.950 3.960 0.000 0.000 0.219 48 G C 1.121 176.080 174.900 0.097 0.000 1.131 48 G CA 0.377 45.549 45.100 0.119 0.000 0.775 48 G HN 0.702 nan 8.290 nan 0.000 0.547 49 L N 0.761 121.985 121.223 0.002 0.000 2.599 49 L HA 0.185 4.525 4.340 0.000 0.000 0.230 49 L C 2.228 179.052 176.870 -0.077 0.000 1.141 49 L CA -0.380 54.459 54.840 -0.002 0.000 0.877 49 L CB -0.033 42.023 42.059 -0.006 0.000 1.009 49 L HN 0.087 nan 8.230 nan 0.000 0.447 50 I N -0.448 119.979 120.570 -0.237 0.000 2.361 50 I HA -0.290 3.880 4.170 0.000 0.000 0.251 50 I C 2.298 178.230 176.117 -0.307 0.000 1.133 50 I CA 1.844 62.948 61.300 -0.327 0.000 1.413 50 I CB -0.723 37.000 38.000 -0.463 0.000 1.073 50 I HN 0.282 nan 8.210 nan 0.000 0.424 51 Y N 0.757 121.054 120.300 -0.005 0.000 2.163 51 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 51 Y C 2.638 178.536 175.900 -0.003 0.000 1.136 51 Y CA 1.099 59.196 58.100 -0.005 0.000 1.147 51 Y CB -0.452 38.005 38.460 -0.004 0.000 0.987 51 Y HN 0.058 nan 8.280 nan 0.000 0.509 52 E N 0.495 120.772 120.200 0.127 0.000 2.152 52 E HA -0.160 4.190 4.350 0.000 0.000 0.192 52 E C 1.942 178.563 176.600 0.035 0.000 0.983 52 E CA 0.935 57.380 56.400 0.075 0.000 0.818 52 E CB -0.060 29.677 29.700 0.062 0.000 0.758 52 E HN 0.418 nan 8.360 nan 0.000 0.467 53 E N -0.800 119.404 120.200 0.007 0.000 2.072 53 E HA -0.102 4.248 4.350 0.000 0.000 0.191 53 E C 1.816 178.411 176.600 -0.007 0.000 0.985 53 E CA 1.826 58.220 56.400 -0.009 0.000 0.801 53 E CB -0.321 29.358 29.700 -0.035 0.000 0.750 53 E HN 0.170 nan 8.360 nan 0.000 0.452 54 T N 0.418 114.963 114.554 -0.015 0.000 2.788 54 T HA -0.094 4.256 4.350 0.000 0.000 0.268 54 T C 1.783 176.492 174.700 0.014 0.000 1.044 54 T CA 1.269 63.363 62.100 -0.011 0.000 1.139 54 T CB -0.175 68.683 68.868 -0.017 0.000 0.867 54 T HN 0.161 nan 8.240 nan 0.000 0.454 55 R N 0.521 121.042 120.500 0.034 0.000 2.073 55 R HA -0.035 4.305 4.340 0.000 0.000 0.234 55 R C 2.936 179.257 176.300 0.034 0.000 1.134 55 R CA 1.377 57.501 56.100 0.039 0.000 0.952 55 R CB -0.897 29.431 30.300 0.047 0.000 0.850 55 R HN 0.436 nan 8.270 nan 0.000 0.433 56 G N 0.622 109.440 108.800 0.029 0.000 2.469 56 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 56 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 56 G C 1.468 176.389 174.900 0.035 0.000 1.150 56 G CA 0.937 46.054 45.100 0.028 0.000 0.763 56 G HN 0.165 nan 8.290 nan 0.000 0.561 57 V N 0.366 120.297 119.914 0.028 0.000 2.427 57 V HA -0.073 4.047 4.120 0.000 0.000 0.248 57 V C 2.640 178.772 176.094 0.062 0.000 1.051 57 V CA 1.527 63.849 62.300 0.036 0.000 1.048 57 V CB -0.146 31.681 31.823 0.008 0.000 0.666 57 V HN 0.363 nan 8.190 nan 0.000 0.456 58 L N 0.306 121.557 121.223 0.046 0.000 2.093 58 L HA -0.108 4.232 4.340 0.000 0.000 0.208 58 L C 2.345 179.289 176.870 0.124 0.000 1.085 58 L CA 2.041 56.925 54.840 0.072 0.000 0.755 58 L CB -0.756 41.323 42.059 0.034 0.000 0.904 58 L HN 0.211 nan 8.230 nan 0.000 0.435 59 K N -1.151 119.298 120.400 0.082 0.000 2.057 59 K HA -0.138 4.182 4.320 0.000 0.000 0.207 59 K C 1.904 178.550 176.600 0.077 0.000 1.049 59 K CA 1.732 58.061 56.287 0.070 0.000 0.931 59 K CB -0.085 32.443 32.500 0.045 0.000 0.714 59 K HN 0.282 nan 8.250 nan 0.000 0.440 60 V N 0.839 120.803 119.914 0.084 0.000 2.427 60 V HA -0.208 3.912 4.120 0.000 0.000 0.248 60 V C 1.927 178.079 176.094 0.098 0.000 1.051 60 V CA 1.716 64.059 62.300 0.073 0.000 1.048 60 V CB -0.500 31.363 31.823 0.067 0.000 0.666 60 V HN 0.337 nan 8.190 nan 0.000 0.456 61 F N 0.182 120.131 119.950 -0.001 0.000 2.146 61 F HA -0.145 4.382 4.527 0.000 0.000 0.298 61 F C 2.031 177.830 175.800 -0.002 0.000 1.096 61 F CA 1.678 59.677 58.000 -0.002 0.000 1.275 61 F CB -0.104 38.894 39.000 -0.003 0.000 1.008 61 F HN 0.019 nan 8.300 nan 0.000 0.480 62 L N 0.050 121.366 121.223 0.155 0.000 2.056 62 L HA -0.187 4.154 4.340 0.000 0.000 0.207 62 L C 2.374 179.218 176.870 -0.044 0.000 1.078 62 L CA 1.560 56.427 54.840 0.044 0.000 0.749 62 L CB -0.778 41.342 42.059 0.102 0.000 0.901 62 L HN 0.152 nan 8.230 nan 0.000 0.433 63 E N 0.132 120.321 120.200 -0.019 0.000 2.097 63 E HA -0.241 4.109 4.350 0.000 0.000 0.196 63 E C 1.908 178.466 176.600 -0.071 0.000 1.000 63 E CA 1.503 57.884 56.400 -0.033 0.000 0.804 63 E CB -0.063 29.628 29.700 -0.015 0.000 0.740 63 E HN 0.443 nan 8.360 nan 0.000 0.454 64 N N -0.131 118.501 118.700 -0.114 0.000 2.216 64 N HA -0.096 4.644 4.740 0.000 0.000 0.183 64 N C 1.772 177.178 175.510 -0.173 0.000 1.017 64 N CA 0.698 53.665 53.050 -0.139 0.000 0.861 64 N CB -0.114 38.276 38.487 -0.162 0.000 0.986 64 N HN 0.011 nan 8.380 nan 0.000 0.428 65 V N 1.066 120.826 119.914 -0.257 0.000 2.407 65 V HA -0.031 4.089 4.120 0.000 0.000 0.245 65 V C 2.162 178.193 176.094 -0.105 0.000 1.041 65 V CA 0.863 63.024 62.300 -0.232 0.000 1.040 65 V CB -0.222 31.388 31.823 -0.354 0.000 0.671 65 V HN 0.166 nan 8.190 nan 0.000 0.455 66 I N -0.124 120.394 120.570 -0.086 0.000 2.202 66 I HA -0.226 3.944 4.170 0.000 0.000 0.242 66 I C 2.724 178.825 176.117 -0.026 0.000 1.091 66 I CA 1.633 62.910 61.300 -0.038 0.000 1.368 66 I CB -0.435 37.549 38.000 -0.026 0.000 1.058 66 I HN 0.214 nan 8.210 nan 0.000 0.410 67 R N 1.098 121.574 120.500 -0.041 0.000 2.112 67 R HA -0.268 4.072 4.340 0.000 0.000 0.242 67 R C 1.804 178.076 176.300 -0.046 0.000 1.137 67 R CA 2.556 58.632 56.100 -0.041 0.000 0.944 67 R CB -0.324 29.946 30.300 -0.049 0.000 0.857 67 R HN 0.292 nan 8.270 nan 0.000 0.435 68 D N -0.193 120.178 120.400 -0.049 0.000 2.144 68 D HA -0.074 4.566 4.640 0.000 0.000 0.200 68 D C 1.715 178.039 176.300 0.041 0.000 0.978 68 D CA 1.434 55.401 54.000 -0.054 0.000 0.833 68 D CB -0.222 40.573 40.800 -0.009 0.000 0.961 68 D HN 0.443 nan 8.370 nan 0.000 0.470 69 A N 0.322 123.198 122.820 0.092 0.000 1.873 69 A HA -0.118 4.202 4.320 0.000 0.000 0.215 69 A C 2.425 180.095 177.584 0.143 0.000 1.186 69 A CA 1.114 53.251 52.037 0.165 0.000 0.616 69 A CB -0.707 18.335 19.000 0.070 0.000 0.823 69 A HN 0.146 nan 8.150 nan 0.000 0.442 70 V N -0.137 119.815 119.914 0.062 0.000 2.515 70 V HA -0.186 3.934 4.120 0.000 0.000 0.250 70 V C 2.672 178.788 176.094 0.036 0.000 1.058 70 V CA 2.284 64.612 62.300 0.047 0.000 1.064 70 V CB -1.126 30.709 31.823 0.019 0.000 0.675 70 V HN 0.607 nan 8.190 nan 0.000 0.461 71 T N -0.811 113.730 114.554 -0.022 0.000 2.746 71 T HA -0.213 4.137 4.350 0.000 0.000 0.267 71 T C 1.731 176.396 174.700 -0.058 0.000 1.039 71 T CA 1.843 63.891 62.100 -0.088 0.000 1.142 71 T CB -0.393 68.356 68.868 -0.198 0.000 0.866 71 T HN 0.506 nan 8.240 nan 0.000 0.444 72 Y N 1.588 121.920 120.300 0.052 0.000 2.165 72 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 72 Y C 3.043 179.013 175.900 0.118 0.000 1.155 72 Y CA 1.244 59.394 58.100 0.083 0.000 1.164 72 Y CB -0.778 37.747 38.460 0.108 0.000 0.978 72 Y HN 0.187 nan 8.280 nan 0.000 0.513 73 T N -0.389 114.308 114.554 0.238 0.000 2.674 73 T HA -0.183 4.167 4.350 0.000 0.000 0.265 73 T C 1.624 176.397 174.700 0.122 0.000 1.039 73 T CA 1.585 63.779 62.100 0.157 0.000 1.150 73 T CB -0.297 68.634 68.868 0.105 0.000 0.864 73 T HN 0.382 nan 8.240 nan 0.000 0.427 74 E N 0.103 120.361 120.200 0.097 0.000 2.070 74 E HA -0.237 4.113 4.350 0.000 0.000 0.197 74 E C 2.123 178.767 176.600 0.074 0.000 1.004 74 E CA 1.500 57.939 56.400 0.065 0.000 0.805 74 E CB -0.253 29.474 29.700 0.045 0.000 0.744 74 E HN 0.608 nan 8.360 nan 0.000 0.451 75 H N 0.232 119.319 119.070 0.028 0.000 2.387 75 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 75 H C 1.558 176.912 175.328 0.044 0.000 1.099 75 H CA 1.715 57.780 56.048 0.028 0.000 1.315 75 H CB -0.001 29.779 29.762 0.030 0.000 1.380 75 H HN 0.129 nan 8.280 nan 0.000 0.513 76 A N 0.314 123.198 122.820 0.105 0.000 2.259 76 A HA 0.078 4.398 4.320 0.000 0.000 0.208 76 A C 0.685 178.267 177.584 -0.005 0.000 1.201 76 A CA 0.424 52.489 52.037 0.047 0.000 0.824 76 A CB -0.292 18.787 19.000 0.131 0.000 0.838 76 A HN 0.569 nan 8.150 nan 0.000 0.485 77 K N -0.636 119.752 120.400 -0.021 0.000 3.016 77 K HA -0.201 4.119 4.320 0.000 0.000 0.262 77 K C -0.165 176.439 176.600 0.006 0.000 1.043 77 K CA 0.921 57.198 56.287 -0.017 0.000 0.761 77 K CB -1.343 31.133 32.500 -0.040 0.000 1.230 77 K HN 0.642 nan 8.250 nan 0.000 0.485 78 R N 0.482 120.998 120.500 0.027 0.000 2.596 78 R HA 0.284 4.624 4.340 0.000 0.000 0.267 78 R C 0.969 177.286 176.300 0.029 0.000 1.026 78 R CA -0.560 55.559 56.100 0.030 0.000 1.087 78 R CB 0.624 30.950 30.300 0.044 0.000 1.132 78 R HN 0.067 nan 8.270 nan 0.000 0.531 79 K N -0.087 120.328 120.400 0.025 0.000 2.374 79 K HA 0.147 4.467 4.320 0.000 0.000 0.202 79 K C -0.468 176.146 176.600 0.024 0.000 1.040 79 K CA 0.296 56.596 56.287 0.022 0.000 1.085 79 K CB 1.257 33.767 32.500 0.016 0.000 0.873 79 K HN 0.415 nan 8.250 nan 0.000 0.539 80 T N 1.352 115.923 114.554 0.028 0.000 2.809 80 T HA 0.250 4.600 4.350 0.000 0.000 0.284 80 T C -0.301 174.418 174.700 0.033 0.000 0.992 80 T CA -0.591 61.525 62.100 0.027 0.000 0.957 80 T CB 2.119 71.001 68.868 0.024 0.000 0.942 80 T HN -0.248 nan 8.240 nan 0.000 0.439 81 V N 5.016 124.947 119.914 0.028 0.000 2.479 81 V HA 0.288 4.408 4.120 0.000 0.000 0.281 81 V C 1.198 177.302 176.094 0.017 0.000 1.031 81 V CA -0.384 61.934 62.300 0.030 0.000 1.038 81 V CB 0.275 32.111 31.823 0.021 0.000 0.981 81 V HN 1.080 nan 8.190 nan 0.000 0.478 82 T N 2.326 116.890 114.554 0.017 0.000 2.927 82 T HA 0.604 4.954 4.350 0.000 0.000 0.281 82 T C 1.318 175.995 174.700 -0.038 0.000 0.998 82 T CA -0.104 61.995 62.100 -0.001 0.000 1.019 82 T CB 1.790 70.663 68.868 0.008 0.000 1.061 82 T HN 0.671 nan 8.240 nan 0.000 0.518 83 A N 1.257 124.051 122.820 -0.043 0.000 1.940 83 A HA -0.064 4.256 4.320 0.000 0.000 0.219 83 A C 2.325 179.817 177.584 -0.153 0.000 1.176 83 A CA 1.436 53.425 52.037 -0.079 0.000 0.631 83 A CB -0.913 18.089 19.000 0.004 0.000 0.814 83 A HN 0.770 nan 8.150 nan 0.000 0.446 84 M N 0.107 119.598 119.600 -0.181 0.000 2.117 84 M HA -0.115 4.365 4.480 0.000 0.000 0.262 84 M C 1.483 177.487 176.300 -0.493 0.000 1.065 84 M CA 1.323 56.364 55.300 -0.432 0.000 1.114 84 M CB -1.586 30.826 32.600 -0.314 0.000 1.361 84 M HN 0.384 nan 8.290 nan 0.000 0.408 85 D N 0.161 120.468 120.400 -0.155 0.000 2.116 85 D HA -0.140 4.500 4.640 0.000 0.000 0.193 85 D C 2.244 178.517 176.300 -0.046 0.000 0.998 85 D CA 1.274 55.263 54.000 -0.019 0.000 0.836 85 D CB -0.366 40.486 40.800 0.087 0.000 0.951 85 D HN 0.200 nan 8.370 nan 0.000 0.449 86 V N 0.657 120.513 119.914 -0.096 0.000 2.379 86 V HA -0.160 3.960 4.120 0.000 0.000 0.245 86 V C 2.677 178.702 176.094 -0.116 0.000 1.044 86 V CA 0.782 63.032 62.300 -0.085 0.000 1.036 86 V CB -0.255 31.494 31.823 -0.122 0.000 0.664 86 V HN 0.041 nan 8.190 nan 0.000 0.453 87 V N -0.666 119.120 119.914 -0.213 0.000 2.343 87 V HA -0.304 3.816 4.120 0.000 0.000 0.247 87 V C 2.148 178.138 176.094 -0.173 0.000 1.051 87 V CA 2.222 64.397 62.300 -0.209 0.000 1.036 87 V CB -0.827 30.834 31.823 -0.270 0.000 0.654 87 V HN 0.586 nan 8.190 nan 0.000 0.451 88 Y N 0.177 120.391 120.300 -0.143 0.000 2.242 88 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 88 Y C 2.548 178.418 175.900 -0.051 0.000 1.137 88 Y CA 0.716 58.676 58.100 -0.234 0.000 1.181 88 Y CB -0.489 37.541 38.460 -0.715 0.000 0.989 88 Y HN 0.218 nan 8.280 nan 0.000 0.527 89 A N 0.431 123.357 122.820 0.177 0.000 1.933 89 A HA -0.160 4.160 4.320 0.000 0.000 0.218 89 A C 2.147 179.787 177.584 0.094 0.000 1.175 89 A CA 1.459 53.634 52.037 0.230 0.000 0.628 89 A CB -0.969 18.128 19.000 0.161 0.000 0.814 89 A HN 0.485 nan 8.150 nan 0.000 0.444 90 L N -0.877 120.371 121.223 0.041 0.000 2.072 90 L HA -0.139 4.201 4.340 0.000 0.000 0.205 90 L C 2.617 179.518 176.870 0.053 0.000 1.079 90 L CA 1.655 56.510 54.840 0.024 0.000 0.752 90 L CB -0.376 41.695 42.059 0.019 0.000 0.906 90 L HN 0.398 nan 8.230 nan 0.000 0.436 91 K N 0.968 121.415 120.400 0.079 0.000 2.063 91 K HA -0.227 4.093 4.320 0.000 0.000 0.208 91 K C 2.300 178.950 176.600 0.082 0.000 1.048 91 K CA 1.797 58.138 56.287 0.090 0.000 0.928 91 K CB -0.001 32.574 32.500 0.125 0.000 0.713 91 K HN 0.334 nan 8.250 nan 0.000 0.442 92 R N 0.060 120.621 120.500 0.102 0.000 2.189 92 R HA -0.086 4.254 4.340 0.000 0.000 0.218 92 R C 1.342 177.672 176.300 0.049 0.000 1.074 92 R CA 1.210 57.362 56.100 0.086 0.000 0.991 92 R CB -0.152 30.224 30.300 0.127 0.000 0.883 92 R HN 0.199 nan 8.270 nan 0.000 0.457 93 Q N 0.487 120.308 119.800 0.036 0.000 2.322 93 Q HA 0.166 4.506 4.340 0.000 0.000 0.203 93 Q C 0.286 176.302 176.000 0.027 0.000 0.923 93 Q CA 0.365 56.176 55.803 0.013 0.000 0.949 93 Q CB 0.910 29.630 28.738 -0.029 0.000 1.039 93 Q HN 0.667 nan 8.270 nan 0.000 0.496 94 G N 1.952 110.774 108.800 0.037 0.000 2.225 94 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 94 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 94 G C -0.019 174.906 174.900 0.041 0.000 1.024 94 G CA -0.037 45.084 45.100 0.036 0.000 0.784 94 G HN 0.217 nan 8.290 nan 0.000 0.507 95 R N 0.842 121.373 120.500 0.051 0.000 3.463 95 R HA 0.237 4.577 4.340 0.000 0.000 0.303 95 R C 0.210 176.534 176.300 0.041 0.000 1.370 95 R CA -0.317 55.820 56.100 0.063 0.000 1.524 95 R CB -0.120 30.260 30.300 0.133 0.000 1.389 95 R HN 0.234 nan 8.270 nan 0.000 0.640 96 T N 2.281 116.844 114.554 0.015 0.000 2.866 96 T HA -0.012 4.338 4.350 0.000 0.000 0.293 96 T C 0.143 174.831 174.700 -0.020 0.000 1.005 96 T CA 0.373 62.480 62.100 0.012 0.000 1.162 96 T CB 0.297 69.163 68.868 -0.003 0.000 0.968 96 T HN 0.156 nan 8.240 nan 0.000 0.530 97 L N 5.616 126.879 121.223 0.068 0.000 2.313 97 L HA 0.500 4.840 4.340 0.000 0.000 0.283 97 L C -1.355 175.695 176.870 0.299 0.000 1.013 97 L CA -0.777 54.134 54.840 0.119 0.000 0.816 97 L CB 0.663 42.799 42.059 0.130 0.000 1.236 97 L HN 0.452 nan 8.230 nan 0.000 0.419 98 Y N 3.744 124.106 120.300 0.103 0.000 2.361 98 Y HA 0.656 5.207 4.550 0.001 0.000 0.332 98 Y C 1.221 177.165 175.900 0.072 0.000 1.101 98 Y CA -1.017 57.126 58.100 0.072 0.000 1.137 98 Y CB 1.857 40.336 38.460 0.033 0.000 1.207 98 Y HN 0.737 nan 8.280 nan 0.000 0.463 99 G N 1.097 109.978 108.800 0.135 0.000 2.318 99 G HA2 -0.216 3.744 3.960 0.000 0.000 0.172 99 G HA3 -0.216 3.744 3.960 0.000 0.000 0.172 99 G C 0.012 174.663 174.900 -0.415 0.000 1.002 99 G CA -0.399 44.602 45.100 -0.164 0.000 0.697 99 G HN 0.481 nan 8.290 nan 0.000 0.483 100 F N 1.501 121.456 119.950 0.007 0.000 2.791 100 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 100 F C 1.256 177.025 175.800 -0.052 0.000 1.134 100 F CA 0.622 58.609 58.000 -0.021 0.000 1.222 100 F CB 1.433 40.420 39.000 -0.022 0.000 1.034 100 F HN 0.795 nan 8.300 nan 0.000 0.516 101 G N -0.392 108.442 108.800 0.056 0.000 2.434 101 G HA2 0.404 4.364 3.960 0.000 0.000 0.671 101 G HA3 0.404 4.364 3.960 0.000 0.000 0.671 101 G C -0.033 174.854 174.900 -0.022 0.000 1.280 101 G CA -0.313 44.788 45.100 0.002 0.000 0.975 101 G HN 1.003 nan 8.290 nan 0.000 0.510 102 G N 0.000 108.782 108.800 -0.029 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925