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 1vet_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLRPKALTQV LSQANTGGVQ STLLLNNEGS LLAYSGYGDT DARVTAAIAS DATA SEQUENCE NIWAAYDRNG NQAFNEDSLK FILMDCMEGR VAITRVANLL LCMYAKETVG DATA SEQUENCE FGMLKAKAQA LVQYLEEP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 L N 2.313 123.522 121.223 -0.023 0.000 2.397 2 L HA 0.402 4.735 4.340 -0.012 0.000 0.271 2 L C 0.411 177.283 176.870 0.004 0.000 1.148 2 L CA -0.342 54.497 54.840 -0.001 0.000 0.825 2 L CB 0.724 42.794 42.059 0.019 0.000 1.117 2 L HN 0.139 nan 8.230 nan 0.000 0.456 3 R N 3.680 124.185 120.500 0.009 0.000 2.490 3 R HA 0.179 4.512 4.340 -0.012 0.000 0.278 3 R C -1.400 174.907 176.300 0.011 0.000 1.069 3 R CA -1.610 54.495 56.100 0.008 0.000 1.080 3 R CB 0.632 30.936 30.300 0.007 0.000 1.030 3 R HN 0.416 nan 8.270 nan 0.000 0.491 4 P HA -0.292 nan 4.420 nan 0.000 0.222 4 P C 0.549 177.858 177.300 0.014 0.000 1.159 4 P CA 1.826 64.933 63.100 0.011 0.000 0.920 4 P CB 0.137 31.842 31.700 0.009 0.000 0.793 5 K N -0.592 119.816 120.400 0.013 0.000 2.057 5 K HA -0.073 4.240 4.320 -0.012 0.000 0.207 5 K C 2.375 178.985 176.600 0.016 0.000 1.049 5 K CA 1.520 57.815 56.287 0.014 0.000 0.931 5 K CB -0.615 31.892 32.500 0.012 0.000 0.714 5 K HN 0.074 nan 8.250 nan 0.000 0.440 6 A N 1.780 124.612 122.820 0.020 0.000 1.972 6 A HA -0.145 4.168 4.320 -0.012 0.000 0.219 6 A C 2.034 179.641 177.584 0.039 0.000 1.169 6 A CA 0.996 53.051 52.037 0.030 0.000 0.635 6 A CB -0.482 18.539 19.000 0.035 0.000 0.810 6 A HN 0.225 nan 8.150 nan 0.000 0.446 7 L N -0.089 121.154 121.223 0.034 0.000 2.027 7 L HA -0.114 4.219 4.340 -0.012 0.000 0.206 7 L C 2.314 179.197 176.870 0.022 0.000 1.074 7 L CA 2.771 57.633 54.840 0.037 0.000 0.745 7 L CB -1.640 40.434 42.059 0.025 0.000 0.898 7 L HN 0.399 nan 8.230 nan 0.000 0.433 8 T N 0.293 114.855 114.554 0.013 0.000 2.699 8 T HA -0.208 4.135 4.350 -0.012 0.000 0.268 8 T C 1.841 176.534 174.700 -0.012 0.000 1.036 8 T CA 1.448 63.548 62.100 -0.000 0.000 1.147 8 T CB -0.059 68.813 68.868 0.007 0.000 0.862 8 T HN 0.382 nan 8.240 nan 0.000 0.446 9 Q N 0.390 120.188 119.800 -0.003 0.000 2.119 9 Q HA 0.020 4.353 4.340 -0.012 0.000 0.201 9 Q C 2.661 178.647 176.000 -0.023 0.000 0.972 9 Q CA 0.773 56.569 55.803 -0.011 0.000 0.847 9 Q CB -0.914 27.823 28.738 -0.002 0.000 0.903 9 Q HN 0.403 nan 8.270 nan 0.000 0.433 10 V N 1.422 121.334 119.914 -0.005 0.000 2.343 10 V HA -0.240 3.872 4.120 -0.012 0.000 0.247 10 V C 2.410 178.479 176.094 -0.041 0.000 1.051 10 V CA 1.389 63.677 62.300 -0.020 0.000 1.036 10 V CB -0.598 31.273 31.823 0.080 0.000 0.654 10 V HN 0.276 nan 8.190 nan 0.000 0.451 11 L N 0.679 121.884 121.223 -0.030 0.000 2.046 11 L HA -0.149 4.184 4.340 -0.012 0.000 0.208 11 L C 2.715 179.535 176.870 -0.083 0.000 1.077 11 L CA 1.898 56.703 54.840 -0.057 0.000 0.747 11 L CB -0.875 41.142 42.059 -0.070 0.000 0.896 11 L HN 0.573 nan 8.230 nan 0.000 0.432 12 S N -0.717 114.938 115.700 -0.075 0.000 2.402 12 S HA -0.215 4.248 4.470 -0.012 0.000 0.229 12 S C 1.815 176.381 174.600 -0.057 0.000 1.021 12 S CA 0.791 58.949 58.200 -0.071 0.000 0.974 12 S CB -0.334 62.836 63.200 -0.050 0.000 0.800 12 S HN 0.489 nan 8.310 nan 0.000 0.484 13 Q N 0.907 120.671 119.800 -0.061 0.000 2.224 13 Q HA 0.155 4.488 4.340 -0.012 0.000 0.203 13 Q C 2.419 178.381 176.000 -0.064 0.000 0.970 13 Q CA 1.081 56.846 55.803 -0.064 0.000 0.865 13 Q CB -0.433 28.250 28.738 -0.091 0.000 0.922 13 Q HN 0.799 nan 8.270 nan 0.000 0.445 14 A N 1.411 124.191 122.820 -0.067 0.000 2.066 14 A HA -0.080 4.233 4.320 -0.012 0.000 0.218 14 A C 0.836 178.395 177.584 -0.041 0.000 1.157 14 A CA 0.460 52.465 52.037 -0.053 0.000 0.670 14 A CB -0.059 18.912 19.000 -0.047 0.000 0.804 14 A HN 0.221 nan 8.150 nan 0.000 0.453 15 N N 2.082 120.754 118.700 -0.047 0.000 2.971 15 N HA 0.087 4.820 4.740 -0.012 0.000 0.294 15 N C -0.117 175.388 175.510 -0.009 0.000 1.210 15 N CA 0.869 53.896 53.050 -0.038 0.000 1.157 15 N CB -0.077 38.379 38.487 -0.053 0.000 1.450 15 N HN 0.618 nan 8.380 nan 0.000 0.527 16 T N -4.587 109.962 114.554 -0.009 0.000 2.916 16 T HA 0.587 4.930 4.350 -0.012 0.000 0.292 16 T C 0.904 175.606 174.700 0.003 0.000 1.064 16 T CA -0.348 61.752 62.100 0.001 0.000 1.011 16 T CB 2.055 70.918 68.868 -0.008 0.000 1.152 16 T HN 0.266 nan 8.240 nan 0.000 0.510 17 G N -0.351 108.453 108.800 0.007 0.000 2.296 17 G HA2 0.159 4.112 3.960 -0.012 0.000 0.282 17 G HA3 0.159 4.112 3.960 -0.012 0.000 0.282 17 G C 1.122 176.024 174.900 0.003 0.000 1.014 17 G CA 0.984 46.086 45.100 0.004 0.000 0.812 17 G HN 2.392 nan 8.290 nan 0.000 0.508 18 G N -3.318 105.487 108.800 0.009 0.000 2.284 18 G HA2 0.013 3.966 3.960 -0.012 0.000 0.201 18 G HA3 0.013 3.966 3.960 -0.012 0.000 0.201 18 G C 0.340 175.233 174.900 -0.011 0.000 0.998 18 G CA 0.164 45.265 45.100 0.002 0.000 0.651 18 G HN 1.483 nan 8.290 nan 0.000 0.489 19 V N 2.978 122.886 119.914 -0.011 0.000 2.508 19 V HA 0.352 4.465 4.120 -0.012 0.000 0.281 19 V C 1.423 177.476 176.094 -0.069 0.000 1.041 19 V CA 1.078 63.366 62.300 -0.021 0.000 1.016 19 V CB 1.302 33.121 31.823 -0.007 0.000 0.984 19 V HN 0.665 nan 8.190 nan 0.000 0.478 20 Q N 3.534 123.256 119.800 -0.131 0.000 2.402 20 Q HA 0.222 4.555 4.340 -0.012 0.000 0.231 20 Q C 0.498 176.288 176.000 -0.350 0.000 0.888 20 Q CA 0.300 55.891 55.803 -0.353 0.000 0.938 20 Q CB 0.789 29.166 28.738 -0.601 0.000 1.086 20 Q HN 0.706 nan 8.270 nan 0.000 0.543 21 S N -0.154 115.423 115.700 -0.205 0.000 2.541 21 S HA 0.633 5.096 4.470 -0.012 0.000 0.271 21 S C -0.847 173.629 174.600 -0.207 0.000 1.133 21 S CA -0.630 57.404 58.200 -0.277 0.000 0.876 21 S CB 2.240 65.281 63.200 -0.265 0.000 1.105 21 S HN 0.031 nan 8.310 nan 0.000 0.470 22 T N 2.995 117.381 114.554 -0.281 0.000 2.879 22 T HA 0.629 4.972 4.350 -0.012 0.000 0.290 22 T C -0.766 173.833 174.700 -0.168 0.000 0.993 22 T CA -0.658 61.343 62.100 -0.166 0.000 0.975 22 T CB 0.646 69.441 68.868 -0.122 0.000 0.981 22 T HN 0.691 nan 8.240 nan 0.000 0.439 23 L N 2.594 123.776 121.223 -0.068 0.000 2.354 23 L HA 0.748 5.081 4.340 -0.012 0.000 0.264 23 L C -1.060 175.800 176.870 -0.016 0.000 1.008 23 L CA -1.306 53.539 54.840 0.008 0.000 0.819 23 L CB 1.834 43.942 42.059 0.082 0.000 1.339 23 L HN 0.355 nan 8.230 nan 0.000 0.420 24 L N 3.583 124.805 121.223 -0.002 0.000 2.356 24 L HA 0.703 5.036 4.340 -0.012 0.000 0.277 24 L C -0.746 176.109 176.870 -0.026 0.000 0.996 24 L CA -0.574 54.250 54.840 -0.026 0.000 0.822 24 L CB 2.057 44.104 42.059 -0.019 0.000 1.256 24 L HN 0.571 nan 8.230 nan 0.000 0.413 25 L N 1.054 122.246 121.223 -0.051 0.000 2.409 25 L HA 0.632 4.965 4.340 -0.012 0.000 0.255 25 L C -0.842 175.989 176.870 -0.064 0.000 1.027 25 L CA -0.908 53.904 54.840 -0.047 0.000 0.834 25 L CB 2.078 44.112 42.059 -0.042 0.000 1.426 25 L HN 0.622 nan 8.230 nan 0.000 0.411 26 N N -0.567 118.104 118.700 -0.048 0.000 2.458 26 N HA 0.267 5.000 4.740 -0.012 0.000 0.271 26 N C -0.379 175.101 175.510 -0.050 0.000 1.210 26 N CA -0.823 52.196 53.050 -0.051 0.000 0.978 26 N CB 0.622 39.090 38.487 -0.031 0.000 1.206 26 N HN 0.692 nan 8.380 nan 0.000 0.536 27 N N 0.699 119.372 118.700 -0.045 0.000 2.258 27 N HA -0.168 4.565 4.740 -0.012 0.000 0.187 27 N C 0.651 176.171 175.510 0.017 0.000 1.012 27 N CA 1.342 54.383 53.050 -0.016 0.000 0.870 27 N CB -0.295 38.201 38.487 0.015 0.000 0.977 27 N HN 0.654 nan 8.380 nan 0.000 0.434 28 E N -0.545 119.660 120.200 0.008 0.000 2.358 28 E HA 0.125 4.468 4.350 -0.012 0.000 0.195 28 E C 1.186 177.793 176.600 0.011 0.000 1.010 28 E CA 0.623 57.032 56.400 0.014 0.000 0.856 28 E CB -0.149 29.555 29.700 0.008 0.000 0.795 28 E HN 0.430 nan 8.360 nan 0.000 0.504 29 G N 0.801 109.601 108.800 0.001 0.000 2.144 29 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.218 29 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.218 29 G C 0.282 175.176 174.900 -0.009 0.000 0.988 29 G CA 0.236 45.336 45.100 -0.001 0.000 0.659 29 G HN 0.389 nan 8.290 nan 0.000 0.522 30 S N -0.050 115.643 115.700 -0.012 0.000 2.523 30 S HA 0.622 5.085 4.470 -0.012 0.000 0.275 30 S C 0.534 175.122 174.600 -0.019 0.000 1.281 30 S CA -0.617 57.574 58.200 -0.015 0.000 1.050 30 S CB 1.985 65.178 63.200 -0.012 0.000 0.937 30 S HN 1.152 nan 8.310 nan 0.000 0.492 31 L N 4.742 125.951 121.223 -0.023 0.000 2.418 31 L HA 0.233 4.566 4.340 -0.012 0.000 0.274 31 L C 0.348 177.212 176.870 -0.010 0.000 1.135 31 L CA -0.356 54.472 54.840 -0.020 0.000 0.870 31 L CB 0.114 42.151 42.059 -0.037 0.000 1.154 31 L HN 0.897 nan 8.230 nan 0.000 0.462 32 L N 5.658 126.879 121.223 -0.004 0.000 2.425 32 L HA 0.436 4.769 4.340 -0.012 0.000 0.215 32 L C 0.540 177.420 176.870 0.015 0.000 1.065 32 L CA 0.274 55.114 54.840 -0.000 0.000 0.842 32 L CB 0.067 42.120 42.059 -0.009 0.000 1.033 32 L HN 0.752 nan 8.230 nan 0.000 0.474 33 A N -1.245 121.595 122.820 0.033 0.000 2.605 33 A HA 0.607 4.920 4.320 -0.012 0.000 0.294 33 A C -2.242 175.415 177.584 0.122 0.000 1.062 33 A CA -0.305 51.767 52.037 0.058 0.000 0.682 33 A CB 1.398 20.415 19.000 0.028 0.000 1.278 33 A HN 0.022 nan 8.150 nan 0.000 0.410 34 Y N 0.806 121.085 120.300 -0.035 0.000 2.597 34 Y HA 0.716 5.260 4.550 -0.011 0.000 0.340 34 Y C -0.437 175.445 175.900 -0.031 0.000 1.097 34 Y CA 0.131 58.203 58.100 -0.046 0.000 1.037 34 Y CB 2.203 40.632 38.460 -0.053 0.000 1.305 34 Y HN 1.651 nan 8.280 nan 0.000 0.463 35 S N 2.745 117.900 115.700 -0.908 0.000 2.548 35 S HA 0.853 5.316 4.470 -0.012 0.000 0.278 35 S C -0.559 173.543 174.600 -0.830 0.000 1.150 35 S CA 0.001 57.834 58.200 -0.611 0.000 0.907 35 S CB 1.174 64.205 63.200 -0.281 0.000 1.108 35 S HN 2.166 nan 8.310 nan 0.000 0.459 36 G N 1.449 109.993 108.800 -0.427 0.000 2.318 36 G HA2 0.355 4.308 3.960 -0.012 0.000 0.367 36 G HA3 0.355 4.308 3.960 -0.012 0.000 0.367 36 G C -1.282 173.677 174.900 0.099 0.000 1.260 36 G CA 0.034 45.012 45.100 -0.204 0.000 1.055 36 G HN 2.243 nan 8.290 nan 0.000 0.484 37 Y N -2.658 117.653 120.300 0.019 0.000 2.655 37 Y HA 0.789 5.332 4.550 -0.012 0.000 0.336 37 Y C 0.785 176.764 175.900 0.131 0.000 1.154 37 Y CA -0.396 57.771 58.100 0.111 0.000 1.055 37 Y CB 1.457 39.955 38.460 0.063 0.000 1.295 37 Y HN 2.080 nan 8.280 nan 0.000 0.465 38 G N -0.002 108.959 108.800 0.267 0.000 4.111 38 G HA2 -0.003 3.950 3.960 -0.012 0.000 0.216 38 G HA3 -0.003 3.950 3.960 -0.012 0.000 0.216 38 G C -0.098 174.902 174.900 0.167 0.000 0.822 38 G CA 0.098 45.301 45.100 0.173 0.000 0.845 38 G HN 0.777 nan 8.290 nan 0.000 0.533 39 D N 0.187 120.672 120.400 0.142 0.000 3.090 39 D HA -0.125 4.508 4.640 -0.012 0.000 0.215 39 D C -0.009 176.331 176.300 0.067 0.000 1.140 39 D CA 1.670 55.725 54.000 0.093 0.000 0.937 39 D CB -1.355 39.502 40.800 0.094 0.000 1.108 39 D HN 0.436 nan 8.370 nan 0.000 0.420 40 T N 0.980 115.572 114.554 0.062 0.000 2.792 40 T HA 0.162 4.505 4.350 -0.012 0.000 0.280 40 T C -0.384 174.288 174.700 -0.046 0.000 0.990 40 T CA -0.648 61.480 62.100 0.047 0.000 0.960 40 T CB 1.920 70.872 68.868 0.139 0.000 0.939 40 T HN -0.052 nan 8.240 nan 0.000 0.439 41 D N 2.807 123.174 120.400 -0.056 0.000 2.455 41 D HA 0.055 4.688 4.640 -0.012 0.000 0.265 41 D C 1.390 177.580 176.300 -0.183 0.000 1.284 41 D CA -0.089 53.841 54.000 -0.117 0.000 0.944 41 D CB 0.567 41.324 40.800 -0.072 0.000 1.121 41 D HN 0.628 nan 8.370 nan 0.000 0.525 42 A N 5.481 128.088 122.820 -0.355 0.000 2.009 42 A HA -0.286 4.027 4.320 -0.012 0.000 0.222 42 A C 2.150 179.601 177.584 -0.222 0.000 1.175 42 A CA 1.600 53.371 52.037 -0.443 0.000 0.651 42 A CB -0.228 18.238 19.000 -0.889 0.000 0.815 42 A HN 0.709 nan 8.150 nan 0.000 0.459 43 R N -1.207 119.193 120.500 -0.167 0.000 2.148 43 R HA 0.007 4.340 4.340 -0.012 0.000 0.223 43 R C 1.929 178.195 176.300 -0.057 0.000 1.088 43 R CA 1.150 57.194 56.100 -0.094 0.000 0.985 43 R CB -0.334 29.920 30.300 -0.077 0.000 0.880 43 R HN 0.413 nan 8.270 nan 0.000 0.451 44 V N 0.268 120.150 119.914 -0.054 0.000 2.379 44 V HA -0.187 3.926 4.120 -0.012 0.000 0.245 44 V C 2.008 178.107 176.094 0.009 0.000 1.044 44 V CA 1.979 64.270 62.300 -0.015 0.000 1.036 44 V CB -0.308 31.512 31.823 -0.004 0.000 0.664 44 V HN 0.359 nan 8.190 nan 0.000 0.453 45 T N 0.554 115.102 114.554 -0.009 0.000 2.746 45 T HA -0.163 4.180 4.350 -0.012 0.000 0.267 45 T C 2.081 176.799 174.700 0.029 0.000 1.039 45 T CA 1.640 63.758 62.100 0.030 0.000 1.142 45 T CB -0.413 68.397 68.868 -0.096 0.000 0.866 45 T HN 0.554 nan 8.240 nan 0.000 0.444 46 A N 1.545 124.358 122.820 -0.012 0.000 1.877 46 A HA 0.111 4.423 4.320 -0.012 0.000 0.216 46 A C 2.650 180.243 177.584 0.014 0.000 1.186 46 A CA 1.965 53.999 52.037 -0.005 0.000 0.620 46 A CB -1.219 17.767 19.000 -0.024 0.000 0.822 46 A HN 0.509 nan 8.150 nan 0.000 0.443 47 A N 0.073 122.901 122.820 0.013 0.000 1.851 47 A HA -0.130 4.182 4.320 -0.012 0.000 0.216 47 A C 2.151 179.762 177.584 0.045 0.000 1.195 47 A CA 1.664 53.715 52.037 0.024 0.000 0.622 47 A CB -0.754 18.255 19.000 0.015 0.000 0.831 47 A HN 0.497 nan 8.150 nan 0.000 0.444 48 I N -0.181 120.422 120.570 0.055 0.000 2.163 48 I HA -0.323 3.840 4.170 -0.012 0.000 0.243 48 I C 3.004 179.179 176.117 0.098 0.000 1.085 48 I CA 1.149 62.493 61.300 0.074 0.000 1.347 48 I CB -0.450 37.601 38.000 0.084 0.000 1.044 48 I HN 0.385 nan 8.210 nan 0.000 0.408 49 A N 0.887 123.769 122.820 0.103 0.000 1.917 49 A HA -0.278 4.035 4.320 -0.012 0.000 0.219 49 A C 2.504 180.171 177.584 0.139 0.000 1.182 49 A CA 2.578 54.688 52.037 0.121 0.000 0.633 49 A CB -0.937 18.117 19.000 0.089 0.000 0.819 49 A HN 0.563 nan 8.150 nan 0.000 0.448 50 S N 0.079 115.839 115.700 0.100 0.000 2.406 50 S HA -0.152 4.311 4.470 -0.012 0.000 0.228 50 S C 1.672 176.365 174.600 0.154 0.000 1.020 50 S CA 1.240 59.511 58.200 0.118 0.000 0.965 50 S CB -0.588 62.648 63.200 0.060 0.000 0.798 50 S HN 0.561 nan 8.310 nan 0.000 0.488 51 N N 2.055 120.822 118.700 0.112 0.000 2.142 51 N HA 0.122 4.855 4.740 -0.012 0.000 0.186 51 N C 1.718 177.289 175.510 0.100 0.000 1.023 51 N CA 1.426 54.528 53.050 0.087 0.000 0.852 51 N CB -0.547 37.973 38.487 0.056 0.000 0.998 51 N HN 0.472 nan 8.380 nan 0.000 0.424 52 I N -0.087 120.567 120.570 0.140 0.000 2.252 52 I HA -0.226 3.937 4.170 -0.012 0.000 0.245 52 I C 2.379 178.649 176.117 0.256 0.000 1.102 52 I CA 0.797 62.203 61.300 0.177 0.000 1.385 52 I CB -0.131 37.992 38.000 0.205 0.000 1.064 52 I HN 0.299 nan 8.210 nan 0.000 0.414 53 W N 2.018 123.378 121.300 0.100 0.000 2.363 53 W HA -0.202 4.452 4.660 -0.011 0.000 0.296 53 W C 2.435 179.005 176.519 0.086 0.000 1.212 53 W CA 1.745 59.147 57.345 0.095 0.000 1.260 53 W CB -0.027 29.455 29.460 0.036 0.000 1.131 53 W HN 0.143 nan 8.180 nan 0.000 0.530 54 A N 0.818 123.769 122.820 0.219 0.000 1.930 54 A HA -0.010 4.302 4.320 -0.012 0.000 0.217 54 A C 2.176 179.745 177.584 -0.025 0.000 1.175 54 A CA 2.246 54.346 52.037 0.104 0.000 0.627 54 A CB -1.188 17.881 19.000 0.115 0.000 0.815 54 A HN 0.258 nan 8.150 nan 0.000 0.443 55 A N -1.271 121.517 122.820 -0.052 0.000 1.877 55 A HA -0.115 4.198 4.320 -0.012 0.000 0.216 55 A C 2.063 179.502 177.584 -0.242 0.000 1.186 55 A CA 1.581 53.513 52.037 -0.174 0.000 0.620 55 A CB -0.784 18.057 19.000 -0.265 0.000 0.822 55 A HN 0.618 nan 8.150 nan 0.000 0.443 56 Y N -1.100 119.092 120.300 -0.179 0.000 2.475 56 Y HA -0.049 4.494 4.550 -0.011 0.000 0.289 56 Y C 2.196 177.900 175.900 -0.327 0.000 1.121 56 Y CA 0.914 58.869 58.100 -0.241 0.000 1.257 56 Y CB 0.023 38.317 38.460 -0.277 0.000 1.026 56 Y HN 0.431 nan 8.280 nan 0.000 0.555 57 D N -0.199 120.036 120.400 -0.275 0.000 2.137 57 D HA -0.095 4.538 4.640 -0.012 0.000 0.202 57 D C 2.096 178.325 176.300 -0.119 0.000 0.970 57 D CA 0.792 54.609 54.000 -0.306 0.000 0.837 57 D CB 0.203 40.765 40.800 -0.396 0.000 0.981 57 D HN -0.150 nan 8.370 nan 0.000 0.475 58 R N -0.082 120.370 120.500 -0.081 0.000 2.105 58 R HA -0.068 4.265 4.340 -0.012 0.000 0.239 58 R C 2.095 178.369 176.300 -0.043 0.000 1.135 58 R CA 1.784 57.858 56.100 -0.043 0.000 0.967 58 R CB -1.535 28.741 30.300 -0.040 0.000 0.861 58 R HN 0.437 nan 8.270 nan 0.000 0.442 59 N N -1.038 117.629 118.700 -0.055 0.000 2.388 59 N HA 0.057 4.790 4.740 -0.012 0.000 0.176 59 N C 1.685 177.177 175.510 -0.030 0.000 1.062 59 N CA 0.688 53.714 53.050 -0.040 0.000 0.895 59 N CB -0.262 38.197 38.487 -0.046 0.000 1.018 59 N HN 0.345 nan 8.380 nan 0.000 0.456 60 G N -1.171 107.603 108.800 -0.044 0.000 2.920 60 G HA2 0.278 4.231 3.960 -0.012 0.000 0.208 60 G HA3 0.278 4.231 3.960 -0.012 0.000 0.208 60 G C 0.588 175.464 174.900 -0.041 0.000 1.159 60 G CA 0.783 45.855 45.100 -0.047 0.000 0.784 60 G HN 0.916 nan 8.290 nan 0.000 0.535 61 N N -0.061 118.619 118.700 -0.033 0.000 2.527 61 N HA 0.581 5.313 4.740 -0.012 0.000 0.236 61 N C 0.065 175.570 175.510 -0.007 0.000 0.999 61 N CA 0.172 53.214 53.050 -0.014 0.000 0.935 61 N CB 0.448 38.932 38.487 -0.005 0.000 1.132 61 N HN 0.531 nan 8.380 nan 0.000 0.511 62 Q N 0.893 120.691 119.800 -0.004 0.000 2.788 62 Q HA 0.780 5.113 4.340 -0.012 0.000 0.278 62 Q C 1.411 177.412 176.000 0.002 0.000 1.126 62 Q CA 0.097 55.899 55.803 -0.002 0.000 1.017 62 Q CB -0.309 28.427 28.738 -0.003 0.000 1.219 62 Q HN 2.054 nan 8.270 nan 0.000 0.503 63 A N 0.486 123.309 122.820 0.005 0.000 2.557 63 A HA -0.278 4.035 4.320 -0.012 0.000 0.260 63 A C 2.151 179.740 177.584 0.008 0.000 2.292 63 A CA 4.020 56.061 52.037 0.007 0.000 1.035 63 A CB -1.802 17.202 19.000 0.006 0.000 0.477 63 A HN 2.062 nan 8.150 nan 0.000 0.426 64 F N -0.431 119.523 119.950 0.006 0.000 2.184 64 F HA -0.238 4.282 4.527 -0.012 0.000 0.301 64 F C 2.049 177.853 175.800 0.006 0.000 1.076 64 F CA 2.616 60.620 58.000 0.005 0.000 1.295 64 F CB -1.037 37.965 39.000 0.004 0.000 1.026 64 F HN 0.649 nan 8.300 nan 0.000 0.494 65 N N -1.597 117.106 118.700 0.005 0.000 2.210 65 N HA 0.126 4.859 4.740 -0.012 0.000 0.203 65 N C 0.498 176.012 175.510 0.007 0.000 1.175 65 N CA 0.723 53.776 53.050 0.005 0.000 0.894 65 N CB 0.450 38.939 38.487 0.003 0.000 1.041 65 N HN 0.752 nan 8.380 nan 0.000 0.506 66 E N 0.715 120.920 120.200 0.008 0.000 3.228 66 E HA -0.295 4.048 4.350 -0.012 0.000 0.299 66 E C -0.879 175.725 176.600 0.006 0.000 1.446 66 E CA 1.132 57.539 56.400 0.011 0.000 1.835 66 E CB -1.079 28.631 29.700 0.018 0.000 1.933 66 E HN 0.139 nan 8.360 nan 0.000 0.511 67 D N 0.192 120.597 120.400 0.010 0.000 2.813 67 D HA -0.106 4.527 4.640 -0.012 0.000 0.241 67 D C -0.880 175.419 176.300 -0.003 0.000 1.071 67 D CA 1.162 55.164 54.000 0.004 0.000 0.747 67 D CB -1.258 39.541 40.800 -0.002 0.000 1.077 67 D HN 0.515 nan 8.370 nan 0.000 0.436 68 S N -0.475 115.231 115.700 0.010 0.000 2.584 68 S HA 0.426 4.889 4.470 -0.012 0.000 0.273 68 S C 0.958 175.557 174.600 -0.001 0.000 1.311 68 S CA -1.036 57.167 58.200 0.004 0.000 1.034 68 S CB 2.029 65.253 63.200 0.039 0.000 0.939 68 S HN 0.390 nan 8.310 nan 0.000 0.513 69 L N 1.981 123.159 121.223 -0.076 0.000 2.640 69 L HA 0.001 4.334 4.340 -0.012 0.000 0.280 69 L C 0.852 177.746 176.870 0.040 0.000 1.229 69 L CA 0.619 55.355 54.840 -0.174 0.000 0.919 69 L CB 0.387 42.112 42.059 -0.556 0.000 1.168 69 L HN 0.925 nan 8.230 nan 0.000 0.496 70 K N 4.437 124.922 120.400 0.142 0.000 2.436 70 K HA 0.216 4.529 4.320 -0.012 0.000 0.198 70 K C -0.579 176.321 176.600 0.499 0.000 1.174 70 K CA 0.091 56.580 56.287 0.336 0.000 0.951 70 K CB 0.945 33.581 32.500 0.227 0.000 1.040 70 K HN 0.389 nan 8.250 nan 0.000 0.536 71 F N 0.728 120.806 119.950 0.213 0.000 2.672 71 F HA 0.421 4.939 4.527 -0.016 0.000 0.311 71 F C -1.817 174.048 175.800 0.109 0.000 1.113 71 F CA -0.932 57.198 58.000 0.217 0.000 0.996 71 F CB 1.461 40.525 39.000 0.106 0.000 1.286 71 F HN -0.287 nan 8.300 nan 0.000 0.441 72 I N 6.099 126.732 120.570 0.104 0.000 2.498 72 I HA 0.477 4.640 4.170 -0.012 0.000 0.290 72 I C -1.297 174.909 176.117 0.148 0.000 1.032 72 I CA -0.746 60.603 61.300 0.081 0.000 1.073 72 I CB 2.100 40.115 38.000 0.026 0.000 1.251 72 I HN 0.379 nan 8.210 nan 0.000 0.426 73 L N 6.446 127.762 121.223 0.156 0.000 2.362 73 L HA 0.617 4.950 4.340 -0.012 0.000 0.275 73 L C -0.810 176.118 176.870 0.097 0.000 0.998 73 L CA -0.512 54.443 54.840 0.191 0.000 0.820 73 L CB 2.030 44.191 42.059 0.168 0.000 1.270 73 L HN 0.530 nan 8.230 nan 0.000 0.415 74 M N 2.722 122.407 119.600 0.142 0.000 2.393 74 M HA 0.337 4.810 4.480 -0.012 0.000 0.316 74 M C -1.363 175.046 176.300 0.181 0.000 1.087 74 M CA -0.575 54.794 55.300 0.114 0.000 0.937 74 M CB 2.318 34.962 32.600 0.072 0.000 1.668 74 M HN 0.315 nan 8.290 nan 0.000 0.438 75 D N 2.118 122.636 120.400 0.197 0.000 2.344 75 D HA 0.559 5.192 4.640 -0.012 0.000 0.239 75 D C -1.560 174.795 176.300 0.091 0.000 1.064 75 D CA -0.116 54.015 54.000 0.218 0.000 0.829 75 D CB 0.967 42.004 40.800 0.396 0.000 1.129 75 D HN 0.582 nan 8.370 nan 0.000 0.506 76 C N 3.744 123.062 119.300 0.030 0.000 2.771 76 C HA 0.357 4.810 4.460 -0.012 0.000 0.333 76 C C 2.110 177.092 174.990 -0.012 0.000 1.267 76 C CA -0.744 58.273 59.018 -0.001 0.000 1.721 76 C CB 1.461 29.177 27.740 -0.040 0.000 2.222 76 C HN 0.682 nan 8.230 nan 0.000 0.485 77 M N 0.612 120.206 119.600 -0.010 0.000 2.106 77 M HA -0.135 4.338 4.480 -0.012 0.000 0.259 77 M C 1.018 177.305 176.300 -0.022 0.000 1.068 77 M CA 1.987 57.280 55.300 -0.011 0.000 1.100 77 M CB -0.602 31.996 32.600 -0.004 0.000 1.351 77 M HN 0.773 nan 8.290 nan 0.000 0.404 78 E N -0.242 119.940 120.200 -0.031 0.000 2.569 78 E HA 0.391 4.734 4.350 -0.012 0.000 0.205 78 E C 0.286 176.851 176.600 -0.058 0.000 1.006 78 E CA -0.384 55.996 56.400 -0.033 0.000 0.985 78 E CB 0.736 30.425 29.700 -0.018 0.000 1.060 78 E HN 0.476 nan 8.360 nan 0.000 0.460 79 G N 0.721 109.473 108.800 -0.079 0.000 2.325 79 G HA2 0.272 4.225 3.960 -0.012 0.000 0.297 79 G HA3 0.272 4.225 3.960 -0.012 0.000 0.297 79 G C -1.532 173.299 174.900 -0.114 0.000 1.448 79 G CA -1.066 43.968 45.100 -0.111 0.000 0.838 79 G HN -0.031 nan 8.290 nan 0.000 0.579 80 R N -0.923 119.514 120.500 -0.104 0.000 2.740 80 R HA 0.782 5.115 4.340 -0.012 0.000 0.282 80 R C -0.983 175.294 176.300 -0.039 0.000 0.969 80 R CA -0.858 55.219 56.100 -0.038 0.000 0.918 80 R CB 2.648 32.935 30.300 -0.021 0.000 1.175 80 R HN 0.386 nan 8.270 nan 0.000 0.464 81 V N 1.033 120.963 119.914 0.026 0.000 2.789 81 V HA 0.712 4.825 4.120 -0.012 0.000 0.311 81 V C -0.702 175.472 176.094 0.133 0.000 1.073 81 V CA -0.914 61.420 62.300 0.057 0.000 0.921 81 V CB 1.918 33.741 31.823 0.000 0.000 1.009 81 V HN 0.926 nan 8.190 nan 0.000 0.426 82 A N 5.096 127.996 122.820 0.133 0.000 2.355 82 A HA 0.969 5.281 4.320 -0.012 0.000 0.317 82 A C -1.015 176.506 177.584 -0.104 0.000 1.094 82 A CA -0.523 51.556 52.037 0.070 0.000 0.764 82 A CB 1.021 20.149 19.000 0.213 0.000 1.230 82 A HN 0.760 nan 8.150 nan 0.000 0.448 83 I N 1.195 121.585 120.570 -0.301 0.000 2.569 83 I HA 0.646 4.808 4.170 -0.012 0.000 0.290 83 I C -0.070 175.757 176.117 -0.483 0.000 1.088 83 I CA -0.216 60.937 61.300 -0.245 0.000 1.047 83 I CB 2.600 40.612 38.000 0.020 0.000 1.237 83 I HN 0.705 nan 8.210 nan 0.000 0.421 84 T N 4.320 118.553 114.554 -0.535 0.000 2.711 84 T HA 0.472 4.815 4.350 -0.012 0.000 0.302 84 T C -1.135 173.219 174.700 -0.576 0.000 1.373 84 T CA -0.699 61.069 62.100 -0.552 0.000 1.000 84 T CB 1.629 70.192 68.868 -0.509 0.000 1.483 84 T HN 0.510 nan 8.240 nan 0.000 0.499 85 R N 0.686 120.926 120.500 -0.433 0.000 2.531 85 R HA 0.683 5.016 4.340 -0.012 0.000 0.273 85 R C -1.121 175.084 176.300 -0.158 0.000 1.070 85 R CA -0.624 55.276 56.100 -0.334 0.000 1.112 85 R CB 1.213 31.408 30.300 -0.175 0.000 1.049 85 R HN 0.347 nan 8.270 nan 0.000 0.508 86 V N 2.391 122.222 119.914 -0.139 0.000 2.559 86 V HA 0.326 4.439 4.120 -0.012 0.000 0.289 86 V C 0.372 176.427 176.094 -0.065 0.000 1.036 86 V CA 0.150 62.406 62.300 -0.073 0.000 0.887 86 V CB 0.791 32.576 31.823 -0.064 0.000 1.022 86 V HN 1.160 nan 8.190 nan 0.000 0.442 87 A N 5.159 127.955 122.820 -0.041 0.000 5.295 87 A HA -0.257 4.056 4.320 -0.012 0.000 0.313 87 A C 1.192 178.753 177.584 -0.039 0.000 1.912 87 A CA 1.770 53.788 52.037 -0.033 0.000 0.714 87 A CB -1.301 17.679 19.000 -0.034 0.000 1.319 87 A HN 0.790 nan 8.150 nan 0.000 0.375 88 N N 0.206 118.881 118.700 -0.041 0.000 2.236 88 N HA 0.352 5.085 4.740 -0.012 0.000 0.196 88 N C 0.413 175.882 175.510 -0.069 0.000 1.114 88 N CA 0.629 53.655 53.050 -0.040 0.000 0.859 88 N CB 0.112 38.585 38.487 -0.023 0.000 0.982 88 N HN 0.577 nan 8.380 nan 0.000 0.493 89 L N 0.195 121.363 121.223 -0.091 0.000 2.578 89 L HA 0.566 4.899 4.340 -0.012 0.000 0.259 89 L C -0.043 176.701 176.870 -0.210 0.000 1.082 89 L CA -0.859 53.908 54.840 -0.122 0.000 0.843 89 L CB 0.854 42.859 42.059 -0.088 0.000 1.535 89 L HN -0.227 nan 8.230 nan 0.000 0.510 90 L N 1.253 122.338 121.223 -0.229 0.000 2.386 90 L HA 0.528 4.861 4.340 -0.012 0.000 0.271 90 L C -1.093 175.647 176.870 -0.216 0.000 0.993 90 L CA -0.504 54.137 54.840 -0.331 0.000 0.819 90 L CB 2.371 44.192 42.059 -0.398 0.000 1.294 90 L HN 0.316 nan 8.230 nan 0.000 0.414 91 L N 2.789 123.877 121.223 -0.224 0.000 2.329 91 L HA 0.688 5.021 4.340 -0.012 0.000 0.279 91 L C -0.979 175.811 176.870 -0.133 0.000 1.014 91 L CA -0.000 54.757 54.840 -0.138 0.000 0.814 91 L CB 1.744 43.740 42.059 -0.105 0.000 1.257 91 L HN 0.738 nan 8.230 nan 0.000 0.424 92 C N 6.428 125.686 119.300 -0.069 0.000 2.482 92 C HA 0.771 5.223 4.460 -0.012 0.000 0.317 92 C C -0.681 174.320 174.990 0.017 0.000 1.197 92 C CA -0.767 58.241 59.018 -0.017 0.000 1.432 92 C CB 0.917 28.666 27.740 0.016 0.000 2.062 92 C HN 0.904 nan 8.230 nan 0.000 0.471 93 M N 5.483 125.132 119.600 0.082 0.000 2.395 93 M HA 0.428 4.900 4.480 -0.012 0.000 0.307 93 M C -1.410 175.045 176.300 0.259 0.000 1.091 93 M CA -0.269 55.094 55.300 0.106 0.000 0.919 93 M CB 2.114 34.759 32.600 0.074 0.000 1.662 93 M HN 0.669 nan 8.290 nan 0.000 0.440 94 Y N 0.957 121.245 120.300 -0.020 0.000 2.360 94 Y HA 0.806 5.349 4.550 -0.012 0.000 0.337 94 Y C 0.060 175.931 175.900 -0.048 0.000 1.039 94 Y CA -0.953 57.133 58.100 -0.023 0.000 1.109 94 Y CB 1.936 40.375 38.460 -0.035 0.000 1.201 94 Y HN 0.786 nan 8.280 nan 0.000 0.458 95 A N 3.653 126.508 122.820 0.059 0.000 2.566 95 A HA 0.559 4.872 4.320 -0.012 0.000 0.292 95 A C -1.380 176.182 177.584 -0.035 0.000 1.112 95 A CA -1.172 50.867 52.037 0.004 0.000 0.707 95 A CB 1.479 20.483 19.000 0.007 0.000 1.302 95 A HN 0.745 nan 8.150 nan 0.000 0.409 96 K N 1.129 121.507 120.400 -0.036 0.000 2.355 96 K HA 0.104 4.417 4.320 -0.012 0.000 0.270 96 K C 0.954 177.513 176.600 -0.068 0.000 1.003 96 K CA 0.022 56.284 56.287 -0.041 0.000 0.957 96 K CB 0.744 33.231 32.500 -0.021 0.000 0.939 96 K HN 0.797 nan 8.250 nan 0.000 0.482 97 E N 1.324 121.478 120.200 -0.076 0.000 2.463 97 E HA -0.190 4.153 4.350 -0.012 0.000 0.201 97 E C 1.208 177.726 176.600 -0.138 0.000 1.045 97 E CA 1.385 57.717 56.400 -0.112 0.000 0.872 97 E CB -0.152 29.496 29.700 -0.087 0.000 0.797 97 E HN 0.622 nan 8.360 nan 0.000 0.538 98 T N 0.132 114.628 114.554 -0.097 0.000 3.067 98 T HA 0.062 4.405 4.350 -0.012 0.000 0.261 98 T C 0.650 175.290 174.700 -0.101 0.000 1.110 98 T CA 0.091 62.138 62.100 -0.089 0.000 1.113 98 T CB -0.097 68.740 68.868 -0.051 0.000 0.917 98 T HN -0.004 nan 8.240 nan 0.000 0.499 99 V N 2.332 122.183 119.914 -0.105 0.000 2.508 99 V HA 0.499 4.612 4.120 -0.012 0.000 0.281 99 V C 1.347 177.349 176.094 -0.153 0.000 1.041 99 V CA -0.578 61.667 62.300 -0.091 0.000 1.016 99 V CB 0.636 32.425 31.823 -0.055 0.000 0.984 99 V HN 0.492 nan 8.190 nan 0.000 0.478 100 G N 3.268 112.000 108.800 -0.114 0.000 2.491 100 G HA2 0.203 4.156 3.960 -0.012 0.000 0.238 100 G HA3 0.203 4.156 3.960 -0.012 0.000 0.238 100 G C 0.530 175.387 174.900 -0.071 0.000 1.277 100 G CA -0.176 44.846 45.100 -0.131 0.000 0.851 100 G HN 0.651 nan 8.290 nan 0.000 0.573 101 F N 1.712 121.660 119.950 -0.003 0.000 2.126 101 F HA -0.109 4.411 4.527 -0.013 0.000 0.299 101 F C 2.838 178.624 175.800 -0.024 0.000 1.096 101 F CA 1.302 59.301 58.000 -0.002 0.000 1.255 101 F CB -0.118 38.878 39.000 -0.006 0.000 0.997 101 F HN 0.558 nan 8.300 nan 0.000 0.479 102 G N -0.243 108.657 108.800 0.167 0.000 2.446 102 G HA2 -0.332 3.621 3.960 -0.012 0.000 0.217 102 G HA3 -0.332 3.621 3.960 -0.012 0.000 0.217 102 G C 1.501 176.414 174.900 0.021 0.000 1.168 102 G CA 1.125 46.258 45.100 0.055 0.000 0.771 102 G HN 0.239 nan 8.290 nan 0.000 0.551 103 M N 0.023 119.639 119.600 0.026 0.000 2.132 103 M HA 0.143 4.616 4.480 -0.012 0.000 0.263 103 M C 2.163 178.482 176.300 0.031 0.000 1.065 103 M CA 1.032 56.340 55.300 0.014 0.000 1.122 103 M CB -0.493 32.109 32.600 0.003 0.000 1.365 103 M HN 0.166 nan 8.290 nan 0.000 0.411 104 L N 0.333 121.592 121.223 0.059 0.000 2.017 104 L HA -0.170 4.163 4.340 -0.012 0.000 0.208 104 L C 2.267 179.215 176.870 0.130 0.000 1.073 104 L CA 2.154 57.056 54.840 0.104 0.000 0.745 104 L CB -1.120 41.027 42.059 0.146 0.000 0.894 104 L HN 0.472 nan 8.230 nan 0.000 0.432 105 K N -0.753 119.679 120.400 0.054 0.000 2.032 105 K HA -0.196 4.117 4.320 -0.012 0.000 0.209 105 K C 2.009 178.543 176.600 -0.111 0.000 1.048 105 K CA 1.592 57.769 56.287 -0.184 0.000 0.927 105 K CB -0.327 31.898 32.500 -0.458 0.000 0.712 105 K HN 0.450 nan 8.250 nan 0.000 0.441 106 A N 1.424 124.207 122.820 -0.061 0.000 1.883 106 A HA -0.218 4.095 4.320 -0.012 0.000 0.217 106 A C 1.941 179.537 177.584 0.020 0.000 1.186 106 A CA 1.979 53.999 52.037 -0.028 0.000 0.624 106 A CB -0.471 18.518 19.000 -0.019 0.000 0.822 106 A HN 0.358 nan 8.150 nan 0.000 0.444 107 K N -0.388 120.035 120.400 0.038 0.000 2.057 107 K HA -0.072 4.241 4.320 -0.012 0.000 0.207 107 K C 2.300 178.950 176.600 0.084 0.000 1.049 107 K CA 1.156 57.472 56.287 0.048 0.000 0.931 107 K CB -0.341 32.184 32.500 0.041 0.000 0.714 107 K HN 0.452 nan 8.250 nan 0.000 0.440 108 A N 1.501 124.411 122.820 0.150 0.000 1.930 108 A HA -0.212 4.101 4.320 -0.012 0.000 0.217 108 A C 2.023 179.731 177.584 0.207 0.000 1.175 108 A CA 1.305 53.470 52.037 0.213 0.000 0.627 108 A CB -0.386 18.858 19.000 0.406 0.000 0.815 108 A HN 0.307 nan 8.150 nan 0.000 0.443 109 Q N -0.708 119.203 119.800 0.185 0.000 2.167 109 Q HA -0.022 4.311 4.340 -0.012 0.000 0.202 109 Q C 2.373 178.431 176.000 0.097 0.000 0.970 109 Q CA 1.033 56.922 55.803 0.143 0.000 0.855 109 Q CB -0.340 28.439 28.738 0.068 0.000 0.911 109 Q HN 0.689 nan 8.270 nan 0.000 0.438 110 A N 1.010 123.875 122.820 0.076 0.000 1.902 110 A HA -0.179 4.134 4.320 -0.012 0.000 0.217 110 A C 2.031 179.672 177.584 0.095 0.000 1.181 110 A CA 1.154 53.231 52.037 0.067 0.000 0.623 110 A CB -0.546 18.477 19.000 0.039 0.000 0.818 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 L N -0.030 121.245 121.223 0.087 0.000 2.027 111 L HA -0.080 4.253 4.340 -0.012 0.000 0.206 111 L C 2.371 179.323 176.870 0.136 0.000 1.074 111 L CA 1.853 56.755 54.840 0.104 0.000 0.745 111 L CB -0.694 41.403 42.059 0.063 0.000 0.898 111 L HN 0.143 nan 8.230 nan 0.000 0.433 112 V N 0.001 119.977 119.914 0.104 0.000 2.252 112 V HA -0.399 3.714 4.120 -0.012 0.000 0.249 112 V C 2.653 178.793 176.094 0.076 0.000 1.056 112 V CA 2.302 64.650 62.300 0.079 0.000 1.022 112 V CB -0.806 31.068 31.823 0.085 0.000 0.641 112 V HN 0.698 nan 8.190 nan 0.000 0.445 113 Q N -1.336 118.518 119.800 0.090 0.000 2.170 113 Q HA -0.262 4.071 4.340 -0.012 0.000 0.203 113 Q C 2.185 178.233 176.000 0.079 0.000 0.976 113 Q CA 2.163 58.010 55.803 0.074 0.000 0.858 113 Q CB -0.213 28.570 28.738 0.076 0.000 0.907 113 Q HN 0.810 nan 8.270 nan 0.000 0.433 114 Y N 0.290 120.596 120.300 0.009 0.000 2.243 114 Y HA -0.059 4.493 4.550 0.004 0.000 0.293 114 Y C 1.600 177.500 175.900 0.000 0.000 1.124 114 Y CA 1.161 59.263 58.100 0.004 0.000 1.159 114 Y CB 0.004 38.465 38.460 0.003 0.000 1.008 114 Y HN 0.064 nan 8.280 nan 0.000 0.527 115 L N -0.044 121.189 121.223 0.017 0.000 2.291 115 L HA -0.100 4.233 4.340 -0.012 0.000 0.214 115 L C 1.889 178.701 176.870 -0.097 0.000 1.120 115 L CA 1.274 56.081 54.840 -0.055 0.000 0.799 115 L CB -0.324 41.763 42.059 0.047 0.000 0.925 115 L HN 0.283 nan 8.230 nan 0.000 0.446 116 E N -0.188 119.970 120.200 -0.070 0.000 2.340 116 E HA -0.082 4.261 4.350 -0.012 0.000 0.194 116 E C 2.309 178.860 176.600 -0.081 0.000 0.996 116 E CA 0.712 57.077 56.400 -0.058 0.000 0.869 116 E CB 0.238 29.924 29.700 -0.023 0.000 0.835 116 E HN 0.541 nan 8.360 nan 0.000 0.493 117 E N 1.729 121.859 120.200 -0.117 0.000 2.047 117 E HA -0.047 4.295 4.350 -0.012 0.000 0.191 117 E C -0.639 175.880 176.600 -0.134 0.000 0.987 117 E CA 0.597 56.928 56.400 -0.116 0.000 0.799 117 E CB -2.167 27.461 29.700 -0.121 0.000 0.752 117 E HN 0.128 nan 8.360 nan 0.000 0.449 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P CA 0.000 62.998 63.100 -0.171 0.000 0.800 118 P CB 0.000 31.602 31.700 -0.164 0.000 0.726