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 2qbj_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 0.563 115.117 114.554 0.000 0.000 2.939 2 T HA 0.303 4.653 4.350 -0.000 0.000 0.312 2 T C 1.467 176.167 174.700 0.000 0.000 1.064 2 T CA 0.301 62.401 62.100 0.000 0.000 1.136 2 T CB 0.463 69.331 68.868 0.000 0.000 1.035 2 T HN 1.069 nan 8.240 nan 0.000 0.538 3 V N 3.497 123.412 119.914 0.000 0.000 2.226 3 V HA -0.369 3.751 4.120 -0.000 0.000 0.254 3 V C 2.691 178.785 176.094 0.000 0.000 1.065 3 V CA 2.675 64.975 62.300 0.000 0.000 1.039 3 V CB -1.518 30.305 31.823 0.000 0.000 0.653 3 V HN 0.928 nan 8.190 nan 0.000 0.450 4 N N -0.172 118.528 118.700 0.000 0.000 2.089 4 N HA -0.270 4.470 4.740 -0.000 0.000 0.198 4 N C 1.834 177.344 175.510 0.000 0.000 1.017 4 N CA 2.116 55.166 53.050 0.000 0.000 0.880 4 N CB -0.460 38.027 38.487 0.000 0.000 1.042 4 N HN 0.629 nan 8.380 nan 0.000 0.446 5 Q N 0.058 119.858 119.800 0.000 0.000 2.029 5 Q HA -0.186 4.154 4.340 -0.000 0.000 0.209 5 Q C 2.155 178.155 176.000 0.000 0.000 0.999 5 Q CA 1.538 57.341 55.803 0.000 0.000 0.857 5 Q CB -0.431 28.307 28.738 0.000 0.000 0.926 5 Q HN 0.437 nan 8.270 nan 0.000 0.415 6 L N 0.122 121.345 121.223 0.000 0.000 2.079 6 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 6 L C 2.439 179.309 176.870 0.001 0.000 1.081 6 L CA 0.801 55.641 54.840 0.001 0.000 0.752 6 L CB -0.740 41.319 42.059 0.000 0.000 0.896 6 L HN 0.130 nan 8.230 nan 0.000 0.433 7 V N -0.091 119.823 119.914 0.001 0.000 2.380 7 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 7 V C 2.503 178.597 176.094 0.001 0.000 1.063 7 V CA 1.905 64.205 62.300 0.001 0.000 1.055 7 V CB -0.761 31.062 31.823 0.001 0.000 0.657 7 V HN 0.461 nan 8.190 nan 0.000 0.455 8 R N -0.541 119.959 120.500 0.001 0.000 2.189 8 R HA 0.125 4.465 4.340 -0.000 0.000 0.203 8 R C 0.606 176.907 176.300 0.001 0.000 1.012 8 R CA 0.357 56.458 56.100 0.001 0.000 1.015 8 R CB 0.221 30.522 30.300 0.001 0.000 0.938 8 R HN 0.188 nan 8.270 nan 0.000 0.472 9 K N 0.431 120.831 120.400 0.001 0.000 2.814 9 K HA 0.281 4.601 4.320 -0.000 0.000 0.205 9 K C -2.718 173.882 176.600 0.001 0.000 1.093 9 K CA -2.161 54.127 56.287 0.001 0.000 1.035 9 K CB 1.366 33.867 32.500 0.001 0.000 1.220 9 K HN -0.183 nan 8.250 nan 0.000 0.576 10 P HA -0.000 nan 4.420 nan 0.000 0.273 10 P C -0.582 176.718 177.300 0.001 0.000 1.248 10 P CA -0.165 62.935 63.100 0.001 0.000 0.817 10 P CB 0.523 32.223 31.700 0.001 0.000 0.995 11 R N 0.454 120.954 120.500 0.001 0.000 2.316 11 R HA 0.412 4.752 4.340 -0.000 0.000 0.314 11 R C -0.094 176.207 176.300 0.001 0.000 1.069 11 R CA -0.296 55.804 56.100 0.001 0.000 0.959 11 R CB -0.189 30.111 30.300 0.000 0.000 0.987 11 R HN 0.460 nan 8.270 nan 0.000 0.446 12 A N 5.260 128.080 122.820 0.001 0.000 2.409 12 A HA 0.229 4.549 4.320 -0.000 0.000 0.267 12 A C 0.937 178.522 177.584 0.001 0.000 1.127 12 A CA -0.471 51.566 52.037 0.001 0.000 0.795 12 A CB 0.469 19.470 19.000 0.001 0.000 1.061 12 A HN 0.602 nan 8.150 nan 0.000 0.502 13 R N 1.907 122.407 120.500 0.001 0.000 1.167 13 R HA 0.227 4.567 4.340 -0.000 0.000 0.087 13 R C 0.389 176.689 176.300 0.001 0.000 0.646 13 R CA 0.795 56.896 56.100 0.001 0.000 1.985 13 R CB -0.736 29.564 30.300 0.001 0.000 0.553 13 R HN 0.893 nan 8.270 nan 0.000 0.746 14 K N -1.074 119.327 120.400 0.002 0.000 3.417 14 K HA 0.057 4.377 4.320 -0.000 0.000 0.375 14 K C -1.031 175.570 176.600 0.003 0.000 1.013 14 K CA -0.053 56.235 56.287 0.002 0.000 0.769 14 K CB 0.259 32.760 32.500 0.001 0.000 1.443 14 K HN 0.239 nan 8.250 nan 0.000 0.474 15 V N -2.214 117.702 119.914 0.003 0.000 3.301 15 V HA 0.548 4.668 4.120 -0.000 0.000 0.477 15 V C 0.319 176.415 176.094 0.003 0.000 1.564 15 V CA -0.321 61.981 62.300 0.004 0.000 1.946 15 V CB 0.348 32.175 31.823 0.006 0.000 1.281 15 V HN 0.984 nan 8.190 nan 0.000 0.655 16 A N 2.345 125.165 122.820 0.001 0.000 2.567 16 A HA 0.302 4.622 4.320 -0.000 0.000 0.263 16 A C 0.939 178.523 177.584 0.000 0.000 1.030 16 A CA 0.723 52.760 52.037 -0.000 0.000 0.833 16 A CB -0.188 18.810 19.000 -0.003 0.000 0.924 16 A HN 0.946 nan 8.150 nan 0.000 0.518 17 K N 2.429 122.830 120.400 0.001 0.000 2.233 17 K HA 0.487 4.807 4.320 -0.000 0.000 0.239 17 K C 0.498 177.096 176.600 -0.004 0.000 1.064 17 K CA -0.037 56.252 56.287 0.003 0.000 0.884 17 K CB -0.186 32.319 32.500 0.009 0.000 1.166 17 K HN 0.511 nan 8.250 nan 0.000 0.512 18 S N -0.903 114.794 115.700 -0.004 0.000 2.525 18 S HA 0.158 4.628 4.470 -0.000 0.000 0.278 18 S C 0.377 174.960 174.600 -0.029 0.000 1.234 18 S CA -0.653 57.538 58.200 -0.016 0.000 1.058 18 S CB 0.033 63.225 63.200 -0.013 0.000 0.983 18 S HN 0.606 nan 8.310 nan 0.000 0.495 19 N N 1.589 120.261 118.700 -0.047 0.000 2.520 19 N HA -0.001 4.739 4.740 -0.000 0.000 0.185 19 N C -0.116 175.316 175.510 -0.130 0.000 1.068 19 N CA 0.771 53.778 53.050 -0.072 0.000 0.911 19 N CB 0.120 38.563 38.487 -0.073 0.000 0.961 19 N HN 0.591 nan 8.380 nan 0.000 0.446 20 V N -1.354 118.483 119.914 -0.127 0.000 2.555 20 V HA 0.357 4.477 4.120 -0.000 0.000 0.283 20 V C -2.809 173.279 176.094 -0.010 0.000 1.020 20 V CA -1.811 60.363 62.300 -0.210 0.000 0.883 20 V CB 1.693 33.278 31.823 -0.396 0.000 1.030 20 V HN -0.071 nan 8.190 nan 0.000 0.448 21 P HA 0.246 nan 4.420 nan 0.000 0.235 21 P C 0.793 178.061 177.300 -0.052 0.000 1.765 21 P CA 0.292 63.404 63.100 0.020 0.000 1.034 21 P CB 0.791 32.505 31.700 0.022 0.000 1.984 22 A N 2.451 125.295 122.820 0.040 0.000 2.276 22 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 22 A C 0.779 178.282 177.584 -0.134 0.000 1.230 22 A CA -0.212 51.812 52.037 -0.020 0.000 0.844 22 A CB -0.999 18.056 19.000 0.093 0.000 0.860 22 A HN 0.452 nan 8.150 nan 0.000 0.486 23 L N -1.817 119.306 121.223 -0.167 0.000 0.673 23 L HA -0.312 4.028 4.340 -0.000 0.000 0.358 23 L C 0.643 177.478 176.870 -0.058 0.000 1.020 23 L CA 1.737 56.500 54.840 -0.128 0.000 1.220 23 L CB -0.708 41.241 42.059 -0.184 0.000 0.024 23 L HN 0.826 nan 8.230 nan 0.000 0.124 24 E N 1.696 121.878 120.200 -0.029 0.000 2.670 24 E HA -0.290 4.060 4.350 -0.000 0.000 0.257 24 E C 0.922 177.515 176.600 -0.011 0.000 1.186 24 E CA 1.070 57.463 56.400 -0.012 0.000 0.734 24 E CB -1.643 28.052 29.700 -0.009 0.000 1.325 24 E HN 1.992 nan 8.360 nan 0.000 0.426 25 A N -1.582 121.229 122.820 -0.014 0.000 2.783 25 A HA -0.316 4.004 4.320 -0.000 0.000 0.292 25 A C 0.582 178.162 177.584 -0.006 0.000 1.495 25 A CA 1.211 53.243 52.037 -0.008 0.000 0.787 25 A CB -2.444 16.553 19.000 -0.004 0.000 1.017 25 A HN 0.540 nan 8.150 nan 0.000 0.516 26 C N 0.810 120.104 119.300 -0.010 0.000 2.527 26 C HA 0.450 4.910 4.460 -0.000 0.000 0.396 26 C C 0.574 175.566 174.990 0.003 0.000 1.289 26 C CA -0.306 58.709 59.018 -0.006 0.000 2.047 26 C CB 0.498 28.230 27.740 -0.013 0.000 2.568 26 C HN 0.690 nan 8.230 nan 0.000 0.573 27 P HA -0.071 nan 4.420 nan 0.000 0.222 27 P C -0.145 177.166 177.300 0.019 0.000 1.153 27 P CA 1.540 64.645 63.100 0.010 0.000 0.798 27 P CB 0.356 32.058 31.700 0.003 0.000 0.796 28 Q N -1.120 118.688 119.800 0.012 0.000 2.391 28 Q HA 0.509 4.849 4.340 -0.000 0.000 0.279 28 Q C -0.936 175.064 176.000 0.001 0.000 1.028 28 Q CA -0.827 54.984 55.803 0.015 0.000 0.836 28 Q CB 2.024 30.770 28.738 0.013 0.000 1.414 28 Q HN -0.188 nan 8.270 nan 0.000 0.397 29 K N 1.439 121.835 120.400 -0.006 0.000 2.422 29 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 29 K C -0.962 175.629 176.600 -0.015 0.000 0.933 29 K CA -0.761 55.512 56.287 -0.023 0.000 0.798 29 K CB 3.115 35.579 32.500 -0.061 0.000 1.238 29 K HN 0.671 nan 8.250 nan 0.000 0.428 30 R N 0.617 121.113 120.500 -0.007 0.000 2.308 30 R HA 0.471 4.811 4.340 -0.000 0.000 0.305 30 R C 0.010 176.311 176.300 0.001 0.000 1.053 30 R CA -0.102 55.999 56.100 0.001 0.000 0.957 30 R CB 0.755 31.059 30.300 0.006 0.000 1.022 30 R HN 0.776 nan 8.270 nan 0.000 0.461 31 G N 0.947 109.750 108.800 0.004 0.000 2.932 31 G HA2 0.404 4.364 3.960 -0.000 0.000 0.283 31 G HA3 0.404 4.364 3.960 -0.000 0.000 0.283 31 G C -0.195 174.717 174.900 0.021 0.000 1.336 31 G CA -0.710 44.395 45.100 0.008 0.000 1.056 31 G HN 0.438 nan 8.290 nan 0.000 0.522 32 V N -1.177 118.754 119.914 0.028 0.000 3.635 32 V HA 0.172 4.292 4.120 -0.000 0.000 0.266 32 V C 0.884 177.006 176.094 0.046 0.000 1.316 32 V CA 0.312 62.639 62.300 0.045 0.000 1.060 32 V CB -0.219 31.637 31.823 0.055 0.000 0.820 32 V HN 1.050 nan 8.190 nan 0.000 0.447 33 C N 2.746 122.062 119.300 0.026 0.000 2.039 33 C HA -0.179 4.281 4.460 -0.000 0.000 0.250 33 C C 1.976 176.961 174.990 -0.009 0.000 0.845 33 C CA 0.777 59.800 59.018 0.008 0.000 3.028 33 C CB -1.488 26.255 27.740 0.005 0.000 1.739 33 C HN 0.846 nan 8.230 nan 0.000 0.311 34 T N 0.206 114.754 114.554 -0.010 0.000 3.055 34 T HA 0.166 4.516 4.350 -0.000 0.000 0.265 34 T C 0.569 175.214 174.700 -0.092 0.000 1.111 34 T CA 1.430 63.517 62.100 -0.022 0.000 1.118 34 T CB 0.172 69.045 68.868 0.008 0.000 0.909 34 T HN 1.006 nan 8.240 nan 0.000 0.501 35 R N 0.185 120.603 120.500 -0.136 0.000 2.825 35 R HA 0.468 4.808 4.340 -0.000 0.000 0.274 35 R C -2.201 173.919 176.300 -0.300 0.000 1.026 35 R CA -0.328 55.610 56.100 -0.269 0.000 0.867 35 R CB 1.088 31.144 30.300 -0.406 0.000 1.268 35 R HN 0.275 nan 8.270 nan 0.000 0.491 36 V N 0.893 120.608 119.914 -0.332 0.000 2.448 36 V HA 0.741 4.861 4.120 -0.000 0.000 0.295 36 V C -1.054 174.881 176.094 -0.264 0.000 1.025 36 V CA -0.471 61.718 62.300 -0.185 0.000 0.859 36 V CB 1.280 33.100 31.823 -0.005 0.000 0.988 36 V HN 0.631 nan 8.190 nan 0.000 0.431 37 Y N 2.421 122.752 120.300 0.051 0.000 2.732 37 Y HA 0.835 5.385 4.550 -0.000 0.000 0.327 37 Y C 1.106 177.038 175.900 0.055 0.000 1.162 37 Y CA -0.474 57.652 58.100 0.044 0.000 1.238 37 Y CB 2.229 40.707 38.460 0.030 0.000 1.443 37 Y HN 0.808 nan 8.280 nan 0.000 0.584 38 T N -2.389 112.332 114.554 0.278 0.000 4.205 38 T HA 0.177 4.527 4.350 -0.000 0.000 0.219 38 T C -0.504 174.251 174.700 0.093 0.000 0.975 38 T CA -0.728 61.466 62.100 0.157 0.000 1.484 38 T CB -0.962 67.987 68.868 0.135 0.000 0.805 38 T HN 0.668 nan 8.240 nan 0.000 0.616 39 T N 0.423 115.010 114.554 0.054 0.000 2.860 39 T HA 0.501 4.851 4.350 -0.000 0.000 0.299 39 T C 0.672 175.362 174.700 -0.017 0.000 1.045 39 T CA -0.176 61.914 62.100 -0.017 0.000 1.071 39 T CB 0.775 69.600 68.868 -0.072 0.000 0.985 39 T HN 0.587 nan 8.240 nan 0.000 0.537 40 T N 0.751 115.288 114.554 -0.028 0.000 2.909 40 T HA 0.520 4.870 4.350 -0.000 0.000 0.289 40 T C -1.989 172.684 174.700 -0.046 0.000 1.005 40 T CA -1.475 60.609 62.100 -0.027 0.000 1.084 40 T CB 0.568 69.423 68.868 -0.021 0.000 0.975 40 T HN 0.674 nan 8.240 nan 0.000 0.509 41 P HA 0.220 nan 4.420 nan 0.000 0.288 41 P C 0.092 177.362 177.300 -0.050 0.000 1.291 41 P CA -0.556 62.506 63.100 -0.064 0.000 0.766 41 P CB 0.646 32.311 31.700 -0.059 0.000 1.242 42 K N -0.246 120.125 120.400 -0.050 0.000 2.386 42 K HA 0.053 4.373 4.320 -0.000 0.000 0.249 42 K C 1.870 178.453 176.600 -0.028 0.000 1.055 42 K CA -0.099 56.165 56.287 -0.039 0.000 0.930 42 K CB -0.053 32.424 32.500 -0.039 0.000 1.230 42 K HN 0.388 nan 8.250 nan 0.000 0.507 43 K N 0.978 121.364 120.400 -0.024 0.000 2.000 43 K HA -0.196 4.124 4.320 -0.000 0.000 0.218 43 K C -0.450 176.141 176.600 -0.015 0.000 1.053 43 K CA 1.611 57.887 56.287 -0.018 0.000 0.946 43 K CB -1.603 30.888 32.500 -0.016 0.000 0.723 43 K HN 0.419 nan 8.250 nan 0.000 0.446 44 P HA -0.174 nan 4.420 nan 0.000 0.214 44 P C -0.149 177.146 177.300 -0.009 0.000 1.163 44 P CA 1.445 64.539 63.100 -0.010 0.000 0.883 44 P CB -0.201 31.493 31.700 -0.010 0.000 0.788 45 N N -0.689 118.003 118.700 -0.012 0.000 2.418 45 N HA 0.339 5.079 4.740 -0.000 0.000 0.283 45 N C -0.282 175.222 175.510 -0.011 0.000 1.267 45 N CA -0.421 52.623 53.050 -0.010 0.000 0.975 45 N CB 0.502 38.982 38.487 -0.012 0.000 1.167 45 N HN 0.009 nan 8.380 nan 0.000 0.581 46 S N -0.791 114.905 115.700 -0.007 0.000 2.582 46 S HA 0.646 5.116 4.470 -0.000 0.000 0.287 46 S C -1.662 172.939 174.600 0.003 0.000 1.146 46 S CA -0.199 57.998 58.200 -0.005 0.000 0.941 46 S CB 0.712 63.911 63.200 -0.002 0.000 1.115 46 S HN 0.876 nan 8.310 nan 0.000 0.458 47 A N 3.178 126.001 122.820 0.004 0.000 2.696 47 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 47 A C -1.930 175.667 177.584 0.022 0.000 1.043 47 A CA -0.579 51.469 52.037 0.017 0.000 0.574 47 A CB -0.112 18.903 19.000 0.026 0.000 1.509 47 A HN 1.126 nan 8.150 nan 0.000 0.670 48 L N 0.252 121.500 121.223 0.042 0.000 3.083 48 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 48 L C -0.096 176.828 176.870 0.090 0.000 1.307 48 L CA -0.754 54.119 54.840 0.056 0.000 0.897 48 L CB 0.347 42.442 42.059 0.060 0.000 1.306 48 L HN 0.531 nan 8.230 nan 0.000 0.569 49 R N 1.717 122.265 120.500 0.080 0.000 2.474 49 R HA -0.058 4.282 4.340 -0.000 0.000 0.290 49 R C -0.073 176.362 176.300 0.226 0.000 0.918 49 R CA 0.722 56.920 56.100 0.165 0.000 1.130 49 R CB -0.234 29.977 30.300 -0.148 0.000 0.881 49 R HN 0.198 nan 8.270 nan 0.000 0.416 50 K N 2.250 122.864 120.400 0.356 0.000 2.262 50 K HA 0.311 4.631 4.320 -0.000 0.000 0.282 50 K C -0.251 176.474 176.600 0.208 0.000 1.066 50 K CA -0.460 55.930 56.287 0.171 0.000 0.901 50 K CB 1.052 33.538 32.500 -0.024 0.000 1.089 50 K HN 0.220 nan 8.250 nan 0.000 0.476 51 V N 1.002 121.022 119.914 0.177 0.000 3.285 51 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 51 V C -0.413 175.751 176.094 0.116 0.000 1.247 51 V CA -0.941 61.464 62.300 0.176 0.000 1.035 51 V CB 1.604 33.527 31.823 0.167 0.000 1.223 51 V HN 1.020 nan 8.190 nan 0.000 0.475 52 C N -0.034 119.341 119.300 0.125 0.000 3.198 52 C HA 0.497 4.957 4.460 -0.000 0.000 0.438 52 C C -0.768 174.273 174.990 0.084 0.000 0.952 52 C CA -0.984 58.076 59.018 0.070 0.000 1.216 52 C CB 0.214 27.968 27.740 0.023 0.000 1.594 52 C HN 0.956 nan 8.230 nan 0.000 0.598 53 R N 2.817 123.369 120.500 0.086 0.000 2.288 53 R HA 0.601 4.941 4.340 -0.000 0.000 0.330 53 R C 0.110 176.431 176.300 0.035 0.000 1.069 53 R CA 0.010 56.168 56.100 0.096 0.000 0.941 53 R CB 0.504 30.900 30.300 0.159 0.000 0.998 53 R HN 0.763 nan 8.270 nan 0.000 0.452 54 V N 3.954 123.884 119.914 0.027 0.000 3.336 54 V HA 0.445 4.565 4.120 -0.000 0.000 0.314 54 V C 0.428 176.531 176.094 0.015 0.000 1.088 54 V CA -0.840 61.466 62.300 0.011 0.000 1.033 54 V CB 1.570 33.390 31.823 -0.005 0.000 1.181 54 V HN 0.702 nan 8.190 nan 0.000 0.449 55 R N 1.099 121.609 120.500 0.017 0.000 2.629 55 R HA 0.431 4.771 4.340 -0.000 0.000 0.275 55 R C -0.818 175.500 176.300 0.030 0.000 1.719 55 R CA -0.433 55.685 56.100 0.030 0.000 1.472 55 R CB 0.311 30.631 30.300 0.034 0.000 1.237 55 R HN 0.731 nan 8.270 nan 0.000 0.589 56 L N 1.220 122.458 121.223 0.025 0.000 2.453 56 L HA -0.020 4.320 4.340 -0.000 0.000 0.274 56 L C 2.163 179.061 176.870 0.046 0.000 1.270 56 L CA 0.378 55.228 54.840 0.017 0.000 0.822 56 L CB 0.076 42.123 42.059 -0.019 0.000 1.091 56 L HN 0.581 nan 8.230 nan 0.000 0.546 57 T N -2.044 112.530 114.554 0.034 0.000 2.777 57 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 57 T C 1.467 176.208 174.700 0.069 0.000 1.040 57 T CA 1.096 63.219 62.100 0.040 0.000 1.141 57 T CB -0.540 68.342 68.868 0.024 0.000 0.868 57 T HN 0.787 nan 8.240 nan 0.000 0.444 58 N N 2.686 121.443 118.700 0.095 0.000 2.443 58 N HA 0.087 4.827 4.740 -0.000 0.000 0.184 58 N C 1.261 176.917 175.510 0.244 0.000 1.037 58 N CA 1.000 54.148 53.050 0.163 0.000 0.896 58 N CB -1.106 37.479 38.487 0.165 0.000 0.959 58 N HN 0.956 nan 8.380 nan 0.000 0.442 59 G N -0.683 108.255 108.800 0.229 0.000 2.970 59 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.249 59 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.249 59 G C -1.084 173.851 174.900 0.059 0.000 1.113 59 G CA -0.510 44.659 45.100 0.115 0.000 1.119 59 G HN 0.247 nan 8.290 nan 0.000 0.552 60 F N -0.335 119.594 119.950 -0.036 0.000 2.591 60 F HA 0.541 5.068 4.527 0.000 0.000 0.309 60 F C 0.368 176.138 175.800 -0.050 0.000 1.098 60 F CA -1.137 56.837 58.000 -0.044 0.000 0.937 60 F CB 2.067 41.024 39.000 -0.072 0.000 1.250 60 F HN 0.046 nan 8.300 nan 0.000 0.447 61 E N 2.887 123.147 120.200 0.101 0.000 2.341 61 E HA 0.203 4.553 4.350 -0.000 0.000 0.279 61 E C -0.058 176.592 176.600 0.083 0.000 1.395 61 E CA -0.098 56.342 56.400 0.067 0.000 1.648 61 E CB 0.343 30.065 29.700 0.037 0.000 1.524 61 E HN 0.447 nan 8.360 nan 0.000 0.462 62 V N -1.210 118.734 119.914 0.050 0.000 3.403 62 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 62 V C 0.530 176.641 176.094 0.028 0.000 1.060 62 V CA -0.559 61.748 62.300 0.012 0.000 1.053 62 V CB 1.373 32.998 31.823 -0.331 0.000 1.198 62 V HN 0.272 nan 8.190 nan 0.000 0.447 63 T N -0.706 113.912 114.554 0.107 0.000 2.910 63 T HA 0.860 5.210 4.350 -0.000 0.000 0.287 63 T C -0.311 174.483 174.700 0.157 0.000 1.050 63 T CA -0.068 62.104 62.100 0.121 0.000 1.011 63 T CB 1.453 70.399 68.868 0.130 0.000 1.195 63 T HN 1.992 nan 8.240 nan 0.000 0.540 64 S N -0.019 115.751 115.700 0.118 0.000 2.542 64 S HA 0.485 4.955 4.470 -0.000 0.000 0.276 64 S C -1.723 172.937 174.600 0.099 0.000 1.148 64 S CA -1.032 57.231 58.200 0.105 0.000 0.886 64 S CB 1.014 64.282 63.200 0.113 0.000 1.109 64 S HN 0.828 nan 8.310 nan 0.000 0.458 65 Y N 2.056 122.244 120.300 -0.187 0.000 2.301 65 Y HA 0.639 5.189 4.550 -0.000 0.000 0.325 65 Y C -0.531 175.394 175.900 0.042 0.000 1.203 65 Y CA -1.386 56.632 58.100 -0.136 0.000 1.255 65 Y CB 0.719 39.000 38.460 -0.299 0.000 1.232 65 Y HN 0.689 nan 8.280 nan 0.000 0.501 66 I N 5.649 126.014 120.570 -0.341 0.000 2.361 66 I HA 0.313 4.483 4.170 -0.000 0.000 0.282 66 I C 0.856 176.619 176.117 -0.590 0.000 1.075 66 I CA -0.193 60.888 61.300 -0.366 0.000 1.205 66 I CB 0.402 38.153 38.000 -0.416 0.000 1.406 66 I HN 0.753 nan 8.210 nan 0.000 0.481 67 G N 3.620 112.211 108.800 -0.348 0.000 2.690 67 G HA2 0.434 4.394 3.960 -0.000 0.000 0.239 67 G HA3 0.434 4.394 3.960 -0.000 0.000 0.239 67 G C 0.423 175.202 174.900 -0.203 0.000 1.233 67 G CA 0.350 45.313 45.100 -0.229 0.000 0.847 67 G HN 1.042 nan 8.290 nan 0.000 0.588 68 G N -0.018 108.594 108.800 -0.313 0.000 2.785 68 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.685 68 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.685 68 G C -0.377 174.414 174.900 -0.183 0.000 1.480 68 G CA -0.029 44.852 45.100 -0.364 0.000 0.915 68 G HN 0.881 nan 8.290 nan 0.000 0.576 69 E N 0.190 120.309 120.200 -0.135 0.000 2.289 69 E HA 0.543 4.893 4.350 -0.000 0.000 0.278 69 E C 0.813 177.412 176.600 -0.002 0.000 1.032 69 E CA 0.724 57.094 56.400 -0.049 0.000 0.854 69 E CB 1.107 30.782 29.700 -0.042 0.000 1.046 69 E HN 2.213 nan 8.360 nan 0.000 0.409 70 G N 2.928 111.771 108.800 0.071 0.000 3.177 70 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.682 70 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.682 70 G C -0.430 174.557 174.900 0.146 0.000 1.002 70 G CA -0.011 45.150 45.100 0.102 0.000 0.910 70 G HN 0.726 nan 8.290 nan 0.000 0.538 71 H N 0.421 119.477 119.070 -0.024 0.000 3.218 71 H HA 0.759 5.315 4.556 -0.000 0.000 0.303 71 H C 0.615 175.935 175.328 -0.013 0.000 1.605 71 H CA -0.517 55.519 56.048 -0.019 0.000 1.298 71 H CB 1.252 31.003 29.762 -0.019 0.000 1.856 71 H HN 0.835 nan 8.280 nan 0.000 0.656 72 N N 0.027 118.698 118.700 -0.047 0.000 2.286 72 N HA 0.099 4.839 4.740 -0.000 0.000 0.245 72 N C -0.884 174.602 175.510 -0.039 0.000 1.363 72 N CA -0.270 52.715 53.050 -0.108 0.000 0.822 72 N CB -0.120 38.342 38.487 -0.041 0.000 1.345 72 N HN 0.433 nan 8.380 nan 0.000 0.494 73 L N 0.893 122.158 121.223 0.070 0.000 2.361 73 L HA 0.291 4.631 4.340 -0.000 0.000 0.278 73 L C 0.796 177.680 176.870 0.024 0.000 1.113 73 L CA 0.033 54.931 54.840 0.096 0.000 0.849 73 L CB 0.569 42.741 42.059 0.188 0.000 1.155 73 L HN 0.098 nan 8.230 nan 0.000 0.452 74 Q N 1.336 121.127 119.800 -0.016 0.000 2.926 74 Q HA 0.120 4.460 4.340 -0.000 0.000 0.186 74 Q C 0.636 176.573 176.000 -0.105 0.000 1.066 74 Q CA -0.730 55.037 55.803 -0.060 0.000 0.821 74 Q CB 0.697 29.398 28.738 -0.062 0.000 2.959 74 Q HN 0.539 nan 8.270 nan 0.000 0.406 75 E N 0.631 120.720 120.200 -0.185 0.000 2.000 75 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 75 E C 0.122 176.481 176.600 -0.402 0.000 1.011 75 E CA 1.577 57.751 56.400 -0.377 0.000 0.836 75 E CB -0.037 29.307 29.700 -0.593 0.000 0.778 75 E HN 0.342 nan 8.360 nan 0.000 0.462 76 H N 0.078 119.140 119.070 -0.013 0.000 2.702 76 H HA 0.408 4.964 4.556 -0.000 0.000 0.252 76 H C -0.780 174.546 175.328 -0.003 0.000 1.493 76 H CA -0.202 55.842 56.048 -0.008 0.000 1.273 76 H CB -0.167 29.591 29.762 -0.007 0.000 1.537 76 H HN -0.042 nan 8.280 nan 0.000 0.547 77 S N 1.555 117.292 115.700 0.061 0.000 2.498 77 S HA 0.279 4.749 4.470 -0.000 0.000 0.317 77 S C 0.437 175.064 174.600 0.044 0.000 1.090 77 S CA -0.880 57.347 58.200 0.046 0.000 1.089 77 S CB 2.125 65.342 63.200 0.028 0.000 0.997 77 S HN 0.164 nan 8.310 nan 0.000 0.470 78 V N 5.355 125.294 119.914 0.041 0.000 2.439 78 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 78 V C 0.446 176.557 176.094 0.029 0.000 1.040 78 V CA -0.094 62.226 62.300 0.033 0.000 1.002 78 V CB -0.769 31.070 31.823 0.027 0.000 1.000 78 V HN 0.884 nan 8.190 nan 0.000 0.477 79 I N 2.886 123.472 120.570 0.027 0.000 3.445 79 I HA 0.795 4.965 4.170 -0.000 0.000 0.303 79 I C -1.357 174.773 176.117 0.022 0.000 1.129 79 I CA -1.310 60.006 61.300 0.027 0.000 0.989 79 I CB 2.264 40.284 38.000 0.033 0.000 1.314 79 I HN 0.353 nan 8.210 nan 0.000 0.488 80 L N 2.257 123.496 121.223 0.026 0.000 2.362 80 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 80 L C -0.712 176.179 176.870 0.035 0.000 1.002 80 L CA -0.624 54.230 54.840 0.023 0.000 0.818 80 L CB 1.848 43.919 42.059 0.021 0.000 1.298 80 L HN 0.398 nan 8.230 nan 0.000 0.420 81 I N 3.231 123.820 120.570 0.031 0.000 2.428 81 I HA 0.389 4.559 4.170 -0.000 0.000 0.296 81 I C 0.875 177.048 176.117 0.093 0.000 0.985 81 I CA -0.186 61.152 61.300 0.064 0.000 1.260 81 I CB 1.558 39.566 38.000 0.012 0.000 1.389 81 I HN 0.734 nan 8.210 nan 0.000 0.484 82 R N 3.066 123.655 120.500 0.147 0.000 2.140 82 R HA 0.310 4.650 4.340 -0.000 0.000 0.200 82 R C 0.351 176.738 176.300 0.144 0.000 1.069 82 R CA 0.836 57.008 56.100 0.120 0.000 1.088 82 R CB 0.585 30.946 30.300 0.101 0.000 1.012 82 R HN 0.913 nan 8.270 nan 0.000 0.500 83 G N -0.429 108.498 108.800 0.211 0.000 2.780 83 G HA2 0.072 4.032 3.960 -0.000 0.000 0.364 83 G HA3 0.072 4.032 3.960 -0.000 0.000 0.364 83 G C -0.344 174.600 174.900 0.074 0.000 1.045 83 G CA -0.338 44.836 45.100 0.123 0.000 1.202 83 G HN 0.615 nan 8.290 nan 0.000 0.534 84 G N 1.200 110.077 108.800 0.129 0.000 2.562 84 G HA2 0.682 4.642 3.960 -0.000 0.000 0.298 84 G HA3 0.682 4.642 3.960 -0.000 0.000 0.298 84 G C 0.056 175.055 174.900 0.165 0.000 1.499 84 G CA 0.074 45.289 45.100 0.192 0.000 1.036 84 G HN 1.078 nan 8.290 nan 0.000 0.543 85 R N 0.872 121.366 120.500 -0.010 0.000 2.655 85 R HA 0.159 4.499 4.340 -0.000 0.000 0.266 85 R C -0.722 175.578 176.300 0.001 0.000 0.981 85 R CA 0.442 56.509 56.100 -0.056 0.000 1.098 85 R CB 0.402 30.658 30.300 -0.072 0.000 0.928 85 R HN 0.188 nan 8.270 nan 0.000 0.425 86 V N 5.476 125.350 119.914 -0.065 0.000 2.304 86 V HA 0.113 4.233 4.120 -0.000 0.000 0.278 86 V C 1.222 177.267 176.094 -0.081 0.000 1.018 86 V CA -0.578 61.676 62.300 -0.077 0.000 0.814 86 V CB 1.127 32.818 31.823 -0.220 0.000 1.021 86 V HN 0.971 nan 8.190 nan 0.000 0.440 87 K N 2.676 123.049 120.400 -0.046 0.000 2.089 87 K HA -0.228 4.091 4.320 -0.000 0.000 0.210 87 K C 1.150 177.714 176.600 -0.061 0.000 1.048 87 K CA 2.356 58.617 56.287 -0.044 0.000 0.926 87 K CB 0.204 32.690 32.500 -0.024 0.000 0.714 87 K HN 0.711 nan 8.250 nan 0.000 0.448 88 D N -0.310 120.041 120.400 -0.082 0.000 2.323 88 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 88 D C -0.126 176.105 176.300 -0.116 0.000 0.973 88 D CA 0.479 54.425 54.000 -0.090 0.000 0.874 88 D CB 0.307 41.052 40.800 -0.093 0.000 0.930 88 D HN 0.089 nan 8.370 nan 0.000 0.521 89 L N 3.064 124.197 121.223 -0.151 0.000 2.335 89 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 89 L C -2.332 174.474 176.870 -0.106 0.000 1.037 89 L CA -1.518 53.230 54.840 -0.154 0.000 0.895 89 L CB 0.809 42.720 42.059 -0.246 0.000 1.266 89 L HN -0.190 nan 8.230 nan 0.000 0.439 90 P HA 0.179 nan 4.420 nan 0.000 0.272 90 P C 0.810 178.086 177.300 -0.039 0.000 1.223 90 P CA 0.484 63.552 63.100 -0.054 0.000 0.784 90 P CB 1.540 33.213 31.700 -0.045 0.000 0.923 91 G N 1.002 109.790 108.800 -0.020 0.000 2.205 91 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.261 91 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.261 91 G C -0.084 174.840 174.900 0.040 0.000 0.980 91 G CA 0.148 45.255 45.100 0.012 0.000 0.632 91 G HN 0.540 nan 8.290 nan 0.000 0.533 92 V N 0.512 120.426 119.914 -0.000 0.000 2.257 92 V HA 0.548 4.668 4.120 -0.000 0.000 0.269 92 V C 0.865 176.923 176.094 -0.060 0.000 1.040 92 V CA -0.399 61.909 62.300 0.013 0.000 0.813 92 V CB 1.032 32.831 31.823 -0.040 0.000 1.065 92 V HN 0.290 nan 8.190 nan 0.000 0.457 93 R N 2.063 122.499 120.500 -0.107 0.000 2.468 93 R HA 0.389 4.729 4.340 -0.000 0.000 0.280 93 R C -0.646 175.322 176.300 -0.554 0.000 0.963 93 R CA 0.143 56.031 56.100 -0.352 0.000 1.083 93 R CB 0.344 30.361 30.300 -0.471 0.000 1.200 93 R HN 0.649 nan 8.270 nan 0.000 0.541 94 Y N -1.816 118.464 120.300 -0.034 0.000 2.602 94 Y HA 0.488 5.038 4.550 -0.000 0.000 0.342 94 Y C -0.033 175.837 175.900 -0.050 0.000 1.029 94 Y CA -1.232 56.867 58.100 -0.001 0.000 1.080 94 Y CB 1.479 39.943 38.460 0.007 0.000 1.284 94 Y HN -0.094 nan 8.280 nan 0.000 0.485 95 H N -0.911 118.288 119.070 0.214 0.000 2.768 95 H HA 0.464 5.020 4.556 -0.000 0.000 0.371 95 H C -0.848 174.543 175.328 0.105 0.000 1.151 95 H CA -0.941 55.197 56.048 0.151 0.000 1.165 95 H CB 1.763 31.590 29.762 0.108 0.000 1.722 95 H HN 0.676 nan 8.280 nan 0.000 0.543 96 T N 0.073 114.760 114.554 0.221 0.000 2.856 96 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 96 T C -0.043 174.715 174.700 0.097 0.000 0.980 96 T CA -0.943 61.229 62.100 0.120 0.000 1.091 96 T CB 0.644 69.554 68.868 0.070 0.000 0.936 96 T HN 0.232 nan 8.240 nan 0.000 0.503 97 V N 4.988 124.940 119.914 0.064 0.000 2.326 97 V HA 0.188 4.308 4.120 -0.000 0.000 0.249 97 V C 1.194 177.308 176.094 0.033 0.000 1.114 97 V CA -0.655 61.665 62.300 0.033 0.000 1.028 97 V CB -0.954 30.882 31.823 0.022 0.000 1.170 97 V HN 0.781 nan 8.190 nan 0.000 0.494 98 R N 3.463 123.987 120.500 0.041 0.000 2.484 98 R HA 0.293 4.633 4.340 -0.000 0.000 0.293 98 R C 1.410 177.738 176.300 0.046 0.000 1.023 98 R CA 0.887 57.024 56.100 0.062 0.000 1.037 98 R CB 0.303 30.675 30.300 0.121 0.000 0.951 98 R HN 1.037 nan 8.270 nan 0.000 0.418 99 G N 1.026 109.853 108.800 0.045 0.000 2.213 99 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.236 99 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.236 99 G C 0.061 174.975 174.900 0.023 0.000 0.991 99 G CA -0.018 45.102 45.100 0.033 0.000 0.629 99 G HN 0.849 nan 8.290 nan 0.000 0.517 100 A N 0.301 123.135 122.820 0.023 0.000 2.301 100 A HA 0.924 5.244 4.320 -0.000 0.000 0.312 100 A C 1.227 178.823 177.584 0.021 0.000 1.182 100 A CA 0.482 52.530 52.037 0.018 0.000 0.826 100 A CB 0.583 19.592 19.000 0.015 0.000 1.134 100 A HN 1.554 nan 8.150 nan 0.000 0.501 101 L N -0.072 121.162 121.223 0.017 0.000 7.140 101 L HA -0.331 4.009 4.340 -0.000 0.000 0.053 101 L C 0.698 177.581 176.870 0.020 0.000 1.700 101 L CA 1.060 55.911 54.840 0.018 0.000 1.567 101 L CB -0.887 41.183 42.059 0.019 0.000 2.821 101 L HN 0.751 nan 8.230 nan 0.000 1.118 102 D N -0.274 120.140 120.400 0.023 0.000 2.371 102 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 102 D C 0.591 176.909 176.300 0.029 0.000 0.986 102 D CA 0.876 54.891 54.000 0.024 0.000 0.899 102 D CB -0.412 40.404 40.800 0.027 0.000 0.902 102 D HN 0.384 nan 8.370 nan 0.000 0.530 103 C N 2.376 121.697 119.300 0.034 0.000 2.482 103 C HA 0.420 4.880 4.460 -0.000 0.000 0.378 103 C C 1.403 176.418 174.990 0.042 0.000 1.284 103 C CA -0.674 58.371 59.018 0.045 0.000 1.826 103 C CB -1.002 26.768 27.740 0.050 0.000 2.473 103 C HN 0.338 nan 8.230 nan 0.000 0.562 104 S N 5.342 121.069 115.700 0.045 0.000 2.602 104 S HA 0.742 5.212 4.470 -0.000 0.000 0.257 104 S C 0.280 174.910 174.600 0.050 0.000 1.250 104 S CA 0.085 58.308 58.200 0.038 0.000 0.986 104 S CB 0.553 63.770 63.200 0.029 0.000 1.040 104 S HN 1.365 nan 8.310 nan 0.000 0.562 105 G N -1.137 107.691 108.800 0.046 0.000 2.574 105 G HA2 0.537 4.497 3.960 -0.000 0.000 0.299 105 G HA3 0.537 4.497 3.960 -0.000 0.000 0.299 105 G C -0.999 173.930 174.900 0.049 0.000 1.298 105 G CA -0.977 44.161 45.100 0.062 0.000 0.952 105 G HN 0.795 nan 8.290 nan 0.000 0.477 106 V N 1.801 121.748 119.914 0.056 0.000 2.452 106 V HA 0.038 4.158 4.120 -0.000 0.000 0.286 106 V C 0.356 176.451 176.094 0.002 0.000 0.995 106 V CA -0.088 62.210 62.300 -0.004 0.000 1.116 106 V CB -0.669 31.097 31.823 -0.096 0.000 0.954 106 V HN 0.773 nan 8.190 nan 0.000 0.473 107 K N 3.104 123.501 120.400 -0.006 0.000 2.168 107 K HA 0.457 4.777 4.320 -0.000 0.000 0.258 107 K C 0.383 176.976 176.600 -0.011 0.000 1.010 107 K CA -0.379 55.906 56.287 -0.003 0.000 0.929 107 K CB 0.095 32.593 32.500 -0.003 0.000 0.998 107 K HN 0.595 nan 8.250 nan 0.000 0.479 108 D N -2.612 117.785 120.400 -0.005 0.000 2.462 108 D HA -0.251 4.389 4.640 -0.000 0.000 0.172 108 D C -0.280 176.015 176.300 -0.007 0.000 1.218 108 D CA 1.784 55.780 54.000 -0.007 0.000 1.131 108 D CB -0.780 40.012 40.800 -0.013 0.000 1.155 108 D HN 0.633 nan 8.370 nan 0.000 0.443 109 R N 1.253 121.747 120.500 -0.011 0.000 2.566 109 R HA 0.029 4.369 4.340 -0.000 0.000 0.273 109 R C 0.870 177.180 176.300 0.016 0.000 0.981 109 R CA 0.914 57.010 56.100 -0.006 0.000 1.091 109 R CB 0.490 30.793 30.300 0.005 0.000 0.924 109 R HN 0.062 nan 8.270 nan 0.000 0.411 110 K N 2.449 122.860 120.400 0.018 0.000 2.485 110 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 110 K C -0.073 176.547 176.600 0.032 0.000 1.352 110 K CA 0.494 56.794 56.287 0.022 0.000 0.953 110 K CB 0.359 32.866 32.500 0.012 0.000 1.387 110 K HN 0.622 nan 8.250 nan 0.000 0.512 111 Q N 0.455 120.276 119.800 0.035 0.000 2.259 111 Q HA 0.452 4.792 4.340 -0.000 0.000 0.246 111 Q C -0.148 175.900 176.000 0.081 0.000 0.920 111 Q CA 0.088 55.918 55.803 0.044 0.000 0.895 111 Q CB 1.264 30.023 28.738 0.036 0.000 1.220 111 Q HN 0.325 nan 8.270 nan 0.000 0.439 112 A N 1.809 124.671 122.820 0.071 0.000 2.822 112 A HA -0.290 4.030 4.320 -0.000 0.000 0.287 112 A C 1.121 178.772 177.584 0.110 0.000 1.479 112 A CA 1.230 53.318 52.037 0.085 0.000 0.779 112 A CB -1.375 17.712 19.000 0.146 0.000 1.022 112 A HN 0.964 nan 8.150 nan 0.000 0.532 113 R N 0.078 120.624 120.500 0.076 0.000 2.105 113 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 113 R C 2.652 178.976 176.300 0.040 0.000 1.135 113 R CA 1.731 57.876 56.100 0.076 0.000 0.967 113 R CB -0.290 30.036 30.300 0.044 0.000 0.861 113 R HN 0.933 nan 8.270 nan 0.000 0.442 114 S N 0.922 116.620 115.700 -0.003 0.000 2.392 114 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 114 S C 0.417 174.962 174.600 -0.092 0.000 1.041 114 S CA 1.284 59.459 58.200 -0.041 0.000 1.100 114 S CB -0.105 63.063 63.200 -0.054 0.000 1.029 114 S HN 0.205 nan 8.310 nan 0.000 0.424 115 K N -0.031 120.250 120.400 -0.199 0.000 2.380 115 K HA 0.122 4.442 4.320 -0.000 0.000 0.267 115 K C -0.120 176.243 176.600 -0.396 0.000 0.990 115 K CA 0.478 56.482 56.287 -0.471 0.000 0.946 115 K CB -0.165 31.829 32.500 -0.842 0.000 0.937 115 K HN 0.595 nan 8.250 nan 0.000 0.491 116 Y N -1.443 118.837 120.300 -0.034 0.000 4.490 116 Y HA -0.229 4.321 4.550 -0.000 0.000 0.233 116 Y C 0.825 176.715 175.900 -0.017 0.000 1.101 116 Y CA 0.211 58.294 58.100 -0.029 0.000 2.010 116 Y CB -2.445 35.997 38.460 -0.031 0.000 1.622 116 Y HN 1.027 nan 8.280 nan 0.000 0.675 117 G N 0.693 109.524 108.800 0.051 0.000 2.432 117 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.215 117 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.215 117 G C -0.493 174.440 174.900 0.055 0.000 0.217 117 G CA 0.376 45.498 45.100 0.037 0.000 1.074 117 G HN 0.850 nan 8.290 nan 0.000 0.486 118 V N 4.321 124.263 119.914 0.047 0.000 2.501 118 V HA 0.241 4.361 4.120 -0.000 0.000 0.277 118 V C 0.439 176.549 176.094 0.027 0.000 1.004 118 V CA -1.477 60.849 62.300 0.043 0.000 0.862 118 V CB 1.379 33.237 31.823 0.058 0.000 1.035 118 V HN 0.778 nan 8.190 nan 0.000 0.448 119 K N 2.506 122.918 120.400 0.019 0.000 2.455 119 K HA 0.120 4.440 4.320 -0.000 0.000 0.269 119 K C 0.555 177.163 176.600 0.013 0.000 0.972 119 K CA -0.314 55.981 56.287 0.013 0.000 0.938 119 K CB 1.070 33.576 32.500 0.010 0.000 0.931 119 K HN 0.550 nan 8.250 nan 0.000 0.507 120 R N 1.722 122.228 120.500 0.010 0.000 2.740 120 R HA -0.085 4.255 4.340 -0.000 0.000 0.263 120 R C -1.023 175.282 176.300 0.009 0.000 0.997 120 R CA -0.569 55.536 56.100 0.009 0.000 1.108 120 R CB 0.102 30.406 30.300 0.006 0.000 0.969 120 R HN 0.525 nan 8.270 nan 0.000 0.431 121 P HA -0.190 nan 4.420 nan 0.000 0.200 121 P C -0.221 177.083 177.300 0.006 0.000 1.007 121 P CA 2.084 65.189 63.100 0.008 0.000 0.916 121 P CB 0.230 31.935 31.700 0.007 0.000 0.696 122 K N -4.026 116.377 120.400 0.005 0.000 1.960 122 K HA 0.339 4.659 4.320 -0.000 0.000 0.118 122 K C 0.620 177.222 176.600 0.003 0.000 2.331 122 K CA 0.441 56.730 56.287 0.004 0.000 1.182 122 K CB -0.869 31.633 32.500 0.003 0.000 2.595 122 K HN 0.310 nan 8.250 nan 0.000 0.428 123 A N 0.000 122.822 122.820 0.003 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.038 52.037 0.002 0.000 0.836 123 A CB 0.000 19.001 19.000 0.002 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486