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 2qx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ 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 0.000 177.416 177.584 -0.279 0.000 1.274 1 A CA 0.000 51.935 52.037 -0.171 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 2 G N -0.647 108.034 108.800 -0.198 0.000 2.175 2 G HA2 -0.200 3.767 3.960 0.011 0.000 0.265 2 G HA3 -0.200 3.767 3.960 0.011 0.000 0.265 2 G C 0.134 174.876 174.900 -0.264 0.000 0.979 2 G CA 1.256 46.235 45.100 -0.202 0.000 0.663 2 G HN 0.805 nan 8.290 nan 0.000 0.533 3 K N -0.208 119.999 120.400 -0.322 0.000 2.395 3 K HA 0.591 4.917 4.320 0.011 0.000 0.247 3 K C -0.152 176.388 176.600 -0.100 0.000 0.973 3 K CA -0.744 55.342 56.287 -0.335 0.000 0.828 3 K CB 1.817 33.792 32.500 -0.875 0.000 1.272 3 K HN 0.187 nan 8.250 nan 0.000 0.439 4 K N 1.191 121.590 120.400 -0.002 0.000 2.244 4 K HA 0.519 4.845 4.320 0.011 0.000 0.260 4 K C -0.786 175.906 176.600 0.153 0.000 0.951 4 K CA -0.815 55.513 56.287 0.068 0.000 0.826 4 K CB 1.913 34.448 32.500 0.058 0.000 1.108 4 K HN 0.191 nan 8.250 nan 0.000 0.433 5 V N 3.889 123.887 119.914 0.140 0.000 2.656 5 V HA 0.393 4.519 4.120 0.011 0.000 0.307 5 V C -1.003 175.128 176.094 0.061 0.000 1.051 5 V CA -1.050 61.330 62.300 0.134 0.000 0.893 5 V CB 1.759 33.663 31.823 0.136 0.000 0.999 5 V HN 0.570 nan 8.190 nan 0.000 0.426 6 L N 6.105 127.345 121.223 0.028 0.000 2.333 6 L HA 0.696 5.042 4.340 0.011 0.000 0.280 6 L C -0.804 175.990 176.870 -0.126 0.000 1.004 6 L CA 0.116 54.942 54.840 -0.023 0.000 0.820 6 L CB 1.302 43.367 42.059 0.011 0.000 1.247 6 L HN 0.572 nan 8.230 nan 0.000 0.416 7 I N 5.898 126.393 120.570 -0.124 0.000 2.330 7 I HA 0.353 4.529 4.170 0.011 0.000 0.289 7 I C -0.686 175.299 176.117 -0.220 0.000 1.001 7 I CA -0.843 60.358 61.300 -0.166 0.000 1.193 7 I CB 1.782 39.737 38.000 -0.074 0.000 1.345 7 I HN 0.284 nan 8.210 nan 0.000 0.461 8 V N 7.320 126.985 119.914 -0.415 0.000 2.348 8 V HA 0.184 4.310 4.120 0.011 0.000 0.270 8 V C -0.683 175.313 176.094 -0.162 0.000 1.037 8 V CA -0.564 61.451 62.300 -0.475 0.000 0.872 8 V CB 0.753 31.972 31.823 -1.007 0.000 1.002 8 V HN 0.468 nan 8.190 nan 0.000 0.464 9 Y N 4.540 124.726 120.300 -0.190 0.000 2.335 9 Y HA 0.710 5.266 4.550 0.011 0.000 0.338 9 Y C 0.079 175.975 175.900 -0.005 0.000 0.977 9 Y CA -1.114 56.957 58.100 -0.048 0.000 1.114 9 Y CB 1.703 40.154 38.460 -0.015 0.000 1.182 9 Y HN 0.593 nan 8.280 nan 0.000 0.463 10 A N 6.680 129.284 122.820 -0.360 0.000 2.978 10 A HA 0.431 4.758 4.320 0.011 0.000 0.341 10 A C -1.567 175.917 177.584 -0.167 0.000 1.105 10 A CA -0.320 51.545 52.037 -0.285 0.000 0.819 10 A CB -0.193 18.683 19.000 -0.207 0.000 1.080 10 A HN 0.834 nan 8.150 nan 0.000 0.476 11 H N 0.695 119.493 119.070 -0.453 0.000 2.974 11 H HA 0.270 4.833 4.556 0.011 0.000 0.366 11 H C -0.059 175.102 175.328 -0.279 0.000 1.155 11 H CA -0.250 55.614 56.048 -0.306 0.000 1.186 11 H CB 1.928 31.514 29.762 -0.294 0.000 1.799 11 H HN 0.483 nan 8.280 nan 0.000 0.541 12 Q N 1.396 120.866 119.800 -0.549 0.000 2.311 12 Q HA -0.012 4.334 4.340 0.011 0.000 0.203 12 Q C -0.030 175.985 176.000 0.024 0.000 0.954 12 Q CA 0.769 56.322 55.803 -0.416 0.000 0.885 12 Q CB 0.494 28.862 28.738 -0.616 0.000 0.963 12 Q HN 0.356 nan 8.270 nan 0.000 0.471 13 E N 0.220 120.607 120.200 0.311 0.000 2.114 13 E HA 0.198 4.555 4.350 0.011 0.000 0.266 13 E C -2.183 174.535 176.600 0.197 0.000 0.896 13 E CA -2.656 53.881 56.400 0.228 0.000 0.750 13 E CB 1.232 31.058 29.700 0.210 0.000 1.121 13 E HN -0.196 nan 8.360 nan 0.000 0.413 14 P HA -0.170 nan 4.420 nan 0.000 0.216 14 P C 0.071 177.401 177.300 0.050 0.000 1.150 14 P CA 1.442 64.612 63.100 0.117 0.000 0.843 14 P CB 0.246 31.994 31.700 0.081 0.000 0.787 15 K N -0.336 120.089 120.400 0.041 0.000 2.487 15 K HA 0.070 4.397 4.320 0.011 0.000 0.192 15 K C 0.993 177.594 176.600 0.000 0.000 1.027 15 K CA 0.077 56.375 56.287 0.019 0.000 1.054 15 K CB -0.203 32.314 32.500 0.028 0.000 0.824 15 K HN 0.277 nan 8.250 nan 0.000 0.510 16 S N -0.253 115.416 115.700 -0.051 0.000 2.617 16 S HA 0.053 4.530 4.470 0.011 0.000 0.259 16 S C 0.894 175.454 174.600 -0.066 0.000 1.301 16 S CA -0.728 57.395 58.200 -0.128 0.000 0.984 16 S CB 0.372 63.229 63.200 -0.572 0.000 0.954 16 S HN 0.182 nan 8.310 nan 0.000 0.572 17 F N 1.486 121.334 119.950 -0.171 0.000 2.171 17 F HA -0.065 4.468 4.527 0.010 0.000 0.300 17 F C 2.228 177.955 175.800 -0.121 0.000 1.090 17 F CA 1.674 59.606 58.000 -0.114 0.000 1.293 17 F CB -0.601 38.344 39.000 -0.091 0.000 1.013 17 F HN 0.618 nan 8.300 nan 0.000 0.486 18 N N 0.300 118.932 118.700 -0.114 0.000 2.120 18 N HA -0.145 4.601 4.740 0.011 0.000 0.188 18 N C 2.120 177.642 175.510 0.019 0.000 1.024 18 N CA 1.328 54.333 53.050 -0.074 0.000 0.852 18 N CB -0.779 37.707 38.487 -0.001 0.000 1.003 18 N HN 0.453 nan 8.380 nan 0.000 0.424 19 G N 0.379 109.176 108.800 -0.005 0.000 2.440 19 G HA2 -0.198 3.768 3.960 0.011 0.000 0.218 19 G HA3 -0.198 3.768 3.960 0.011 0.000 0.218 19 G C 1.753 176.569 174.900 -0.140 0.000 1.154 19 G CA 0.830 45.922 45.100 -0.012 0.000 0.767 19 G HN 0.250 nan 8.290 nan 0.000 0.552 20 S N 0.381 115.977 115.700 -0.174 0.000 2.383 20 S HA 0.026 4.502 4.470 0.011 0.000 0.227 20 S C 2.289 176.768 174.600 -0.203 0.000 1.026 20 S CA 0.678 58.761 58.200 -0.196 0.000 0.981 20 S CB -0.207 62.851 63.200 -0.237 0.000 0.818 20 S HN 0.309 nan 8.310 nan 0.000 0.472 21 L N 1.395 122.446 121.223 -0.287 0.000 2.056 21 L HA -0.092 4.254 4.340 0.011 0.000 0.207 21 L C 2.738 179.648 176.870 0.067 0.000 1.078 21 L CA 1.113 55.869 54.840 -0.139 0.000 0.749 21 L CB -0.461 41.370 42.059 -0.380 0.000 0.901 21 L HN 0.232 nan 8.230 nan 0.000 0.433 22 K N 0.555 120.920 120.400 -0.058 0.000 2.025 22 K HA -0.172 4.155 4.320 0.011 0.000 0.207 22 K C 1.771 178.297 176.600 -0.125 0.000 1.049 22 K CA 1.495 57.716 56.287 -0.110 0.000 0.933 22 K CB -0.161 32.068 32.500 -0.451 0.000 0.714 22 K HN 0.302 nan 8.250 nan 0.000 0.438 23 N N 1.192 119.801 118.700 -0.152 0.000 2.166 23 N HA -0.144 4.603 4.740 0.011 0.000 0.186 23 N C 1.882 177.339 175.510 -0.087 0.000 1.019 23 N CA 1.610 54.586 53.050 -0.123 0.000 0.856 23 N CB -0.438 37.980 38.487 -0.114 0.000 0.993 23 N HN 0.281 nan 8.380 nan 0.000 0.426 24 V N -1.140 118.736 119.914 -0.063 0.000 2.626 24 V HA 0.074 4.200 4.120 0.011 0.000 0.252 24 V C 2.202 178.210 176.094 -0.144 0.000 1.067 24 V CA 1.543 63.795 62.300 -0.080 0.000 1.081 24 V CB -0.989 30.804 31.823 -0.050 0.000 0.686 24 V HN 0.169 nan 8.190 nan 0.000 0.468 25 A N 0.512 123.268 122.820 -0.108 0.000 1.873 25 A HA -0.043 4.283 4.320 0.011 0.000 0.215 25 A C 2.380 179.878 177.584 -0.144 0.000 1.186 25 A CA 2.074 53.994 52.037 -0.195 0.000 0.616 25 A CB -0.860 18.133 19.000 -0.012 0.000 0.823 25 A HN 0.441 nan 8.150 nan 0.000 0.442 26 V N 0.836 120.692 119.914 -0.097 0.000 2.295 26 V HA -0.266 3.860 4.120 0.011 0.000 0.246 26 V C 2.245 178.294 176.094 -0.076 0.000 1.049 26 V CA 2.381 64.634 62.300 -0.079 0.000 1.024 26 V CB -0.851 30.924 31.823 -0.080 0.000 0.648 26 V HN 0.520 nan 8.190 nan 0.000 0.447 27 D N -0.285 120.065 120.400 -0.083 0.000 2.092 27 D HA -0.203 4.443 4.640 0.011 0.000 0.193 27 D C 2.195 178.448 176.300 -0.079 0.000 0.994 27 D CA 1.739 55.695 54.000 -0.072 0.000 0.828 27 D CB -0.263 40.494 40.800 -0.071 0.000 0.963 27 D HN 0.493 nan 8.370 nan 0.000 0.450 28 E N 0.724 120.854 120.200 -0.115 0.000 2.072 28 E HA -0.089 4.268 4.350 0.011 0.000 0.191 28 E C 2.244 178.791 176.600 -0.088 0.000 0.985 28 E CA 0.746 57.072 56.400 -0.123 0.000 0.801 28 E CB -0.448 29.130 29.700 -0.204 0.000 0.750 28 E HN 0.257 nan 8.360 nan 0.000 0.452 29 L N 0.016 121.186 121.223 -0.089 0.000 2.093 29 L HA -0.086 4.260 4.340 0.011 0.000 0.208 29 L C 2.637 179.513 176.870 0.010 0.000 1.085 29 L CA 1.225 56.058 54.840 -0.012 0.000 0.755 29 L CB -0.549 41.509 42.059 -0.002 0.000 0.904 29 L HN 0.160 nan 8.230 nan 0.000 0.435 30 S N 0.096 115.785 115.700 -0.017 0.000 2.368 30 S HA -0.231 4.245 4.470 0.011 0.000 0.225 30 S C 2.232 176.824 174.600 -0.013 0.000 1.030 30 S CA 1.278 59.471 58.200 -0.013 0.000 0.999 30 S CB -0.182 63.004 63.200 -0.024 0.000 0.844 30 S HN 0.340 nan 8.310 nan 0.000 0.459 31 R N 0.376 120.863 120.500 -0.022 0.000 2.096 31 R HA -0.058 4.289 4.340 0.011 0.000 0.235 31 R C 2.302 178.596 176.300 -0.010 0.000 1.127 31 R CA 1.733 57.822 56.100 -0.020 0.000 0.968 31 R CB -0.329 29.953 30.300 -0.029 0.000 0.861 31 R HN 0.544 nan 8.270 nan 0.000 0.440 32 Q N -1.149 118.653 119.800 0.003 0.000 2.437 32 Q HA -0.002 4.344 4.340 0.011 0.000 0.210 32 Q C 0.849 176.852 176.000 0.005 0.000 0.972 32 Q CA 0.854 56.669 55.803 0.021 0.000 0.903 32 Q CB 0.410 29.195 28.738 0.078 0.000 0.967 32 Q HN 0.721 nan 8.270 nan 0.000 0.486 33 G N -0.317 108.482 108.800 -0.002 0.000 2.159 33 G HA2 -0.250 3.716 3.960 0.011 0.000 0.227 33 G HA3 -0.250 3.716 3.960 0.011 0.000 0.227 33 G C 0.175 175.063 174.900 -0.020 0.000 0.986 33 G CA -0.170 44.920 45.100 -0.017 0.000 0.651 33 G HN 0.348 nan 8.290 nan 0.000 0.523 34 C N 1.276 120.579 119.300 0.005 0.000 2.656 34 C HA 0.610 5.077 4.460 0.011 0.000 0.391 34 C C 1.295 176.293 174.990 0.014 0.000 1.300 34 C CA 0.299 59.325 59.018 0.013 0.000 2.302 34 C CB 0.695 28.504 27.740 0.114 0.000 2.655 34 C HN 0.515 nan 8.230 nan 0.000 0.656 35 T N 2.176 116.737 114.554 0.012 0.000 2.817 35 T HA 0.487 4.843 4.350 0.011 0.000 0.293 35 T C -0.274 174.447 174.700 0.035 0.000 0.964 35 T CA -0.137 61.972 62.100 0.016 0.000 1.085 35 T CB 0.550 69.424 68.868 0.011 0.000 0.921 35 T HN 0.484 nan 8.240 nan 0.000 0.502 36 V N 3.486 123.414 119.914 0.023 0.000 2.709 36 V HA 0.634 4.761 4.120 0.011 0.000 0.308 36 V C -0.064 176.038 176.094 0.014 0.000 1.062 36 V CA -0.847 61.465 62.300 0.021 0.000 0.901 36 V CB 2.395 34.221 31.823 0.005 0.000 1.003 36 V HN 0.951 nan 8.190 nan 0.000 0.425 37 T N 3.060 117.623 114.554 0.014 0.000 2.886 37 T HA 0.677 5.033 4.350 0.011 0.000 0.292 37 T C -0.832 173.866 174.700 -0.005 0.000 1.012 37 T CA -0.516 61.593 62.100 0.015 0.000 0.982 37 T CB 1.994 70.883 68.868 0.036 0.000 1.018 37 T HN 0.379 nan 8.240 nan 0.000 0.451 38 V N 2.277 122.187 119.914 -0.006 0.000 2.487 38 V HA 0.485 4.611 4.120 0.011 0.000 0.298 38 V C -0.099 176.002 176.094 0.010 0.000 1.028 38 V CA -0.760 61.529 62.300 -0.020 0.000 0.860 38 V CB 2.053 33.849 31.823 -0.045 0.000 0.991 38 V HN 0.958 nan 8.190 nan 0.000 0.427 39 S N 3.126 118.820 115.700 -0.009 0.000 2.466 39 S HA 0.205 4.681 4.470 0.011 0.000 0.313 39 S C -0.220 174.401 174.600 0.034 0.000 1.078 39 S CA -0.351 57.853 58.200 0.005 0.000 1.115 39 S CB 0.156 63.323 63.200 -0.055 0.000 1.006 39 S HN 0.809 nan 8.310 nan 0.000 0.487 40 D N 4.200 124.673 120.400 0.122 0.000 2.453 40 D HA 0.163 4.810 4.640 0.011 0.000 0.223 40 D C 1.257 177.644 176.300 0.145 0.000 1.183 40 D CA -0.308 53.841 54.000 0.249 0.000 0.933 40 D CB 0.191 41.157 40.800 0.277 0.000 1.038 40 D HN 0.404 nan 8.370 nan 0.000 0.513 41 L N 2.887 124.119 121.223 0.014 0.000 2.013 41 L HA -0.269 4.078 4.340 0.011 0.000 0.212 41 L C 1.702 178.576 176.870 0.007 0.000 1.073 41 L CA 1.267 56.074 54.840 -0.054 0.000 0.753 41 L CB -0.626 41.270 42.059 -0.272 0.000 0.890 41 L HN 0.446 nan 8.230 nan 0.000 0.432 42 Y N -0.116 120.216 120.300 0.054 0.000 2.242 42 Y HA -0.146 4.410 4.550 0.011 0.000 0.291 42 Y C 2.652 178.609 175.900 0.094 0.000 1.137 42 Y CA 1.038 59.176 58.100 0.064 0.000 1.181 42 Y CB -0.635 37.833 38.460 0.013 0.000 0.989 42 Y HN 0.121 nan 8.280 nan 0.000 0.527 43 A N -0.263 122.715 122.820 0.264 0.000 1.969 43 A HA -0.163 4.163 4.320 0.011 0.000 0.218 43 A C 2.030 179.714 177.584 0.166 0.000 1.169 43 A CA 1.585 53.741 52.037 0.198 0.000 0.635 43 A CB -0.708 18.404 19.000 0.187 0.000 0.810 43 A HN 0.463 nan 8.150 nan 0.000 0.445 44 M N -1.258 118.448 119.600 0.176 0.000 2.595 44 M HA 0.065 4.551 4.480 0.011 0.000 0.248 44 M C 0.718 177.120 176.300 0.171 0.000 1.119 44 M CA 0.402 55.807 55.300 0.176 0.000 1.079 44 M CB -0.143 32.593 32.600 0.226 0.000 1.472 44 M HN 0.445 nan 8.290 nan 0.000 0.501 45 N N 0.974 119.774 118.700 0.167 0.000 2.727 45 N HA -0.241 4.505 4.740 0.011 0.000 0.249 45 N C -0.698 174.886 175.510 0.123 0.000 1.048 45 N CA 0.159 53.290 53.050 0.136 0.000 0.714 45 N CB -1.331 37.214 38.487 0.097 0.000 0.959 45 N HN 0.347 nan 8.380 nan 0.000 0.544 46 F N 1.043 121.006 119.950 0.022 0.000 2.623 46 F HA 0.073 4.606 4.527 0.010 0.000 0.383 46 F C 1.037 176.847 175.800 0.016 0.000 1.077 46 F CA -0.058 57.961 58.000 0.032 0.000 1.268 46 F CB 0.462 39.492 39.000 0.051 0.000 1.053 46 F HN 0.230 nan 8.300 nan 0.000 0.571 47 E N 8.299 128.099 120.200 -0.668 0.000 2.265 47 E HA 0.194 4.550 4.350 0.011 0.000 0.272 47 E C -2.279 174.102 176.600 -0.365 0.000 1.067 47 E CA -1.857 54.288 56.400 -0.424 0.000 0.900 47 E CB 1.057 30.520 29.700 -0.395 0.000 1.017 47 E HN 0.317 nan 8.360 nan 0.000 0.431 48 P HA 0.091 nan 4.420 nan 0.000 0.234 48 P C -0.589 176.701 177.300 -0.017 0.000 1.175 48 P CA 0.246 63.369 63.100 0.038 0.000 0.801 48 P CB 0.427 32.165 31.700 0.063 0.000 0.891 49 R N 0.803 121.266 120.500 -0.062 0.000 2.389 49 R HA 0.512 4.858 4.340 0.011 0.000 0.295 49 R C 0.155 176.378 176.300 -0.128 0.000 1.075 49 R CA -0.417 55.633 56.100 -0.083 0.000 1.005 49 R CB 0.466 30.726 30.300 -0.066 0.000 0.987 49 R HN -0.020 nan 8.270 nan 0.000 0.452 50 A N 2.897 125.570 122.820 -0.245 0.000 2.415 50 A HA 0.294 4.621 4.320 0.011 0.000 0.309 50 A C 0.276 177.682 177.584 -0.297 0.000 1.356 50 A CA -0.284 51.419 52.037 -0.558 0.000 0.998 50 A CB 0.016 18.298 19.000 -1.197 0.000 1.145 50 A HN 0.799 nan 8.150 nan 0.000 0.545 51 T N -1.338 113.244 114.554 0.047 0.000 2.864 51 T HA 0.480 4.836 4.350 0.011 0.000 0.289 51 T C 0.441 175.245 174.700 0.174 0.000 1.082 51 T CA 0.057 62.212 62.100 0.092 0.000 1.009 51 T CB 1.319 70.166 68.868 -0.036 0.000 1.234 51 T HN 0.413 nan 8.240 nan 0.000 0.526 52 D N -0.231 120.017 120.400 -0.252 0.000 2.378 52 D HA -0.044 4.603 4.640 0.011 0.000 0.222 52 D C 1.328 177.570 176.300 -0.097 0.000 0.980 52 D CA 0.493 54.254 54.000 -0.398 0.000 0.907 52 D CB -0.130 40.128 40.800 -0.903 0.000 0.899 52 D HN 0.344 nan 8.370 nan 0.000 0.527 53 K N 0.364 120.734 120.400 -0.051 0.000 2.439 53 K HA -0.038 4.289 4.320 0.011 0.000 0.197 53 K C 0.673 177.284 176.600 0.019 0.000 1.041 53 K CA 0.463 56.735 56.287 -0.025 0.000 0.970 53 K CB -0.072 32.406 32.500 -0.036 0.000 0.773 53 K HN 0.239 nan 8.250 nan 0.000 0.479 54 D N 0.271 120.723 120.400 0.087 0.000 2.363 54 D HA -0.002 4.645 4.640 0.011 0.000 0.220 54 D C -0.050 176.283 176.300 0.055 0.000 0.994 54 D CA 0.452 54.510 54.000 0.097 0.000 0.890 54 D CB 0.115 41.050 40.800 0.224 0.000 0.906 54 D HN 0.102 nan 8.370 nan 0.000 0.530 55 I N -0.144 120.459 120.570 0.054 0.000 2.465 55 I HA 0.104 4.280 4.170 0.011 0.000 0.291 55 I C 1.269 177.396 176.117 0.017 0.000 1.014 55 I CA -0.304 61.016 61.300 0.034 0.000 1.093 55 I CB 2.175 40.215 38.000 0.066 0.000 1.267 55 I HN -0.266 nan 8.210 nan 0.000 0.431 56 T N 0.413 114.968 114.554 0.003 0.000 3.040 56 T HA 0.353 4.710 4.350 0.011 0.000 0.250 56 T C 0.788 175.484 174.700 -0.006 0.000 1.058 56 T CA 0.119 62.216 62.100 -0.005 0.000 0.988 56 T CB 0.021 68.883 68.868 -0.010 0.000 0.993 56 T HN 0.610 nan 8.240 nan 0.000 0.519 57 G N 1.021 109.819 108.800 -0.004 0.000 2.568 57 G HA2 0.509 4.475 3.960 0.011 0.000 0.293 57 G HA3 0.509 4.475 3.960 0.011 0.000 0.293 57 G C -0.581 174.320 174.900 0.002 0.000 1.347 57 G CA -0.688 44.408 45.100 -0.007 0.000 1.039 57 G HN 0.237 nan 8.290 nan 0.000 0.523 58 T N 0.978 115.531 114.554 -0.001 0.000 2.888 58 T HA 0.221 4.578 4.350 0.011 0.000 0.301 58 T C 0.631 175.340 174.700 0.015 0.000 1.001 58 T CA 0.118 62.222 62.100 0.006 0.000 1.147 58 T CB 0.367 69.235 68.868 -0.001 0.000 0.931 58 T HN 0.221 nan 8.240 nan 0.000 0.541 59 L N 2.772 124.016 121.223 0.034 0.000 2.452 59 L HA 0.141 4.488 4.340 0.011 0.000 0.267 59 L C 1.971 178.858 176.870 0.029 0.000 1.188 59 L CA -0.456 54.417 54.840 0.056 0.000 0.821 59 L CB 0.634 42.760 42.059 0.112 0.000 1.102 59 L HN 0.847 nan 8.230 nan 0.000 0.470 60 S N 0.349 116.057 115.700 0.013 0.000 2.406 60 S HA -0.078 4.398 4.470 0.011 0.000 0.228 60 S C 0.799 175.402 174.600 0.006 0.000 1.020 60 S CA 0.551 58.748 58.200 -0.005 0.000 0.965 60 S CB -0.135 63.048 63.200 -0.028 0.000 0.798 60 S HN 0.739 nan 8.310 nan 0.000 0.488 61 N N 1.668 120.380 118.700 0.021 0.000 2.690 61 N HA 0.328 5.074 4.740 0.011 0.000 0.255 61 N C -2.584 172.966 175.510 0.067 0.000 1.195 61 N CA -2.017 51.051 53.050 0.029 0.000 0.790 61 N CB 1.632 40.127 38.487 0.013 0.000 1.216 61 N HN 0.037 nan 8.380 nan 0.000 0.528 62 P HA 0.008 nan 4.420 nan 0.000 0.242 62 P C 0.343 177.689 177.300 0.077 0.000 1.197 62 P CA 0.690 63.839 63.100 0.083 0.000 0.765 62 P CB 0.728 32.459 31.700 0.052 0.000 0.936 63 E N -0.143 120.095 120.200 0.063 0.000 2.140 63 E HA 0.071 4.427 4.350 0.011 0.000 0.191 63 E C 0.546 177.188 176.600 0.070 0.000 0.973 63 E CA 0.678 57.110 56.400 0.053 0.000 0.829 63 E CB 0.262 29.984 29.700 0.036 0.000 0.781 63 E HN 0.147 nan 8.360 nan 0.000 0.466 64 V N 2.363 122.325 119.914 0.080 0.000 2.419 64 V HA 0.187 4.313 4.120 0.011 0.000 0.287 64 V C -0.828 175.334 176.094 0.114 0.000 1.017 64 V CA -0.828 61.525 62.300 0.088 0.000 0.844 64 V CB 1.043 32.894 31.823 0.046 0.000 1.011 64 V HN 0.029 nan 8.190 nan 0.000 0.429 65 F N 5.288 125.254 119.950 0.027 0.000 2.502 65 F HA 0.409 4.936 4.527 0.001 0.000 0.371 65 F C 0.505 176.338 175.800 0.054 0.000 1.083 65 F CA 0.196 58.219 58.000 0.038 0.000 1.174 65 F CB 0.438 39.466 39.000 0.047 0.000 1.096 65 F HN 0.540 nan 8.300 nan 0.000 0.545 66 N N 6.203 124.510 118.700 -0.655 0.000 2.524 66 N HA 0.008 4.754 4.740 0.011 0.000 0.261 66 N C 0.447 175.512 175.510 -0.743 0.000 0.998 66 N CA -0.362 52.399 53.050 -0.480 0.000 0.915 66 N CB 0.448 38.803 38.487 -0.220 0.000 1.187 66 N HN 0.784 nan 8.380 nan 0.000 0.507 67 Y N 3.764 123.602 120.300 -0.769 0.000 2.114 67 Y HA -0.124 4.429 4.550 0.005 0.000 0.282 67 Y C 2.018 177.796 175.900 -0.204 0.000 1.165 67 Y CA 2.658 60.478 58.100 -0.467 0.000 1.148 67 Y CB -0.292 38.121 38.460 -0.079 0.000 0.972 67 Y HN 0.627 nan 8.280 nan 0.000 0.504 68 G N -0.909 107.850 108.800 -0.069 0.000 2.421 68 G HA2 -0.242 3.724 3.960 0.011 0.000 0.216 68 G HA3 -0.242 3.724 3.960 0.011 0.000 0.216 68 G C 1.744 176.591 174.900 -0.089 0.000 1.171 68 G CA 1.383 46.457 45.100 -0.043 0.000 0.775 68 G HN 0.366 nan 8.290 nan 0.000 0.543 69 V N 0.731 120.581 119.914 -0.106 0.000 2.307 69 V HA -0.115 4.012 4.120 0.011 0.000 0.245 69 V C 2.840 178.872 176.094 -0.104 0.000 1.045 69 V CA 1.980 64.244 62.300 -0.059 0.000 1.024 69 V CB -0.289 31.488 31.823 -0.077 0.000 0.651 69 V HN 0.307 nan 8.190 nan 0.000 0.449 70 E N 0.578 120.643 120.200 -0.226 0.000 2.106 70 E HA -0.172 4.185 4.350 0.011 0.000 0.192 70 E C 2.400 178.904 176.600 -0.160 0.000 0.984 70 E CA 1.947 58.238 56.400 -0.181 0.000 0.806 70 E CB -0.634 28.951 29.700 -0.192 0.000 0.750 70 E HN 0.824 nan 8.360 nan 0.000 0.458 71 T N -1.966 112.419 114.554 -0.282 0.000 2.942 71 T HA -0.130 4.227 4.350 0.011 0.000 0.265 71 T C 1.922 176.611 174.700 -0.019 0.000 1.062 71 T CA 1.332 63.300 62.100 -0.221 0.000 1.139 71 T CB -0.465 68.147 68.868 -0.427 0.000 0.883 71 T HN 0.344 nan 8.240 nan 0.000 0.468 72 H N 0.918 119.913 119.070 -0.126 0.000 2.321 72 H HA -0.105 4.456 4.556 0.009 0.000 0.300 72 H C 2.482 177.810 175.328 0.001 0.000 1.087 72 H CA 1.701 57.709 56.048 -0.067 0.000 1.319 72 H CB 0.008 29.716 29.762 -0.090 0.000 1.379 72 H HN 0.430 nan 8.280 nan 0.000 0.501 73 E N 0.822 120.975 120.200 -0.078 0.000 2.072 73 E HA -0.088 4.269 4.350 0.011 0.000 0.191 73 E C 2.230 178.790 176.600 -0.067 0.000 0.985 73 E CA 1.283 57.594 56.400 -0.149 0.000 0.801 73 E CB -0.375 29.251 29.700 -0.123 0.000 0.750 73 E HN 0.525 nan 8.360 nan 0.000 0.452 74 A N -0.325 122.478 122.820 -0.028 0.000 1.933 74 A HA -0.173 4.153 4.320 0.011 0.000 0.218 74 A C 2.196 179.778 177.584 -0.003 0.000 1.175 74 A CA 1.527 53.552 52.037 -0.020 0.000 0.628 74 A CB -1.023 17.968 19.000 -0.015 0.000 0.814 74 A HN 0.530 nan 8.150 nan 0.000 0.444 75 Y N 0.895 121.166 120.300 -0.048 0.000 2.145 75 Y HA -0.201 4.355 4.550 0.010 0.000 0.286 75 Y C 2.194 178.083 175.900 -0.020 0.000 1.145 75 Y CA 2.286 60.372 58.100 -0.023 0.000 1.148 75 Y CB -0.220 38.252 38.460 0.020 0.000 0.981 75 Y HN 0.261 nan 8.280 nan 0.000 0.507 76 K N -0.607 119.750 120.400 -0.070 0.000 2.147 76 K HA -0.161 4.166 4.320 0.011 0.000 0.205 76 K C 1.830 178.325 176.600 -0.175 0.000 1.049 76 K CA 1.285 57.485 56.287 -0.145 0.000 0.936 76 K CB -0.070 32.382 32.500 -0.080 0.000 0.722 76 K HN 0.372 nan 8.250 nan 0.000 0.446 77 Q N 0.237 119.954 119.800 -0.139 0.000 2.424 77 Q HA 0.080 4.427 4.340 0.011 0.000 0.204 77 Q C -0.225 175.702 176.000 -0.122 0.000 0.933 77 Q CA 0.233 55.969 55.803 -0.113 0.000 0.929 77 Q CB 0.495 29.185 28.738 -0.080 0.000 1.037 77 Q HN 0.224 nan 8.270 nan 0.000 0.511 78 R N 0.213 120.614 120.500 -0.166 0.000 3.322 78 R HA -0.100 4.246 4.340 0.011 0.000 0.266 78 R C -0.008 176.240 176.300 -0.088 0.000 1.072 78 R CA 0.700 56.709 56.100 -0.152 0.000 0.715 78 R CB -2.689 27.528 30.300 -0.138 0.000 1.199 78 R HN 0.290 nan 8.270 nan 0.000 0.421 79 S N -1.415 114.245 115.700 -0.068 0.000 2.754 79 S HA 0.315 4.792 4.470 0.011 0.000 0.247 79 S C 0.537 175.122 174.600 -0.024 0.000 1.031 79 S CA -0.705 57.471 58.200 -0.040 0.000 1.014 79 S CB 0.514 63.694 63.200 -0.033 0.000 0.918 79 S HN 0.244 nan 8.310 nan 0.000 0.519 80 L N 2.143 123.352 121.223 -0.023 0.000 2.418 80 L HA 0.617 4.963 4.340 0.011 0.000 0.265 80 L C 0.967 177.832 176.870 -0.009 0.000 1.143 80 L CA -0.672 54.165 54.840 -0.005 0.000 0.809 80 L CB 0.645 42.712 42.059 0.014 0.000 1.124 80 L HN 0.376 nan 8.230 nan 0.000 0.456 81 A N 1.087 123.906 122.820 -0.002 0.000 2.520 81 A HA 0.110 4.436 4.320 0.011 0.000 0.235 81 A C 1.262 178.840 177.584 -0.009 0.000 1.065 81 A CA 0.383 52.415 52.037 -0.008 0.000 0.764 81 A CB 0.262 19.256 19.000 -0.011 0.000 1.002 81 A HN 0.920 nan 8.150 nan 0.000 0.502 82 S N 0.779 116.475 115.700 -0.007 0.000 2.423 82 S HA -0.182 4.294 4.470 0.011 0.000 0.231 82 S C 1.237 175.847 174.600 0.017 0.000 1.014 82 S CA 1.363 59.563 58.200 0.001 0.000 0.965 82 S CB -0.430 62.772 63.200 0.004 0.000 0.785 82 S HN 0.857 nan 8.310 nan 0.000 0.495 83 D N 2.018 122.428 120.400 0.016 0.000 2.178 83 D HA -0.092 4.554 4.640 0.011 0.000 0.202 83 D C 1.896 178.255 176.300 0.098 0.000 0.974 83 D CA 0.822 54.858 54.000 0.061 0.000 0.841 83 D CB -0.581 40.219 40.800 -0.001 0.000 0.953 83 D HN 0.545 nan 8.370 nan 0.000 0.478 84 I N 1.332 121.921 120.570 0.030 0.000 2.233 84 I HA -0.218 3.959 4.170 0.011 0.000 0.243 84 I C 2.660 178.738 176.117 -0.065 0.000 1.093 84 I CA 1.732 63.029 61.300 -0.004 0.000 1.380 84 I CB -0.587 37.398 38.000 -0.025 0.000 1.067 84 I HN 0.147 nan 8.210 nan 0.000 0.413 85 T N -2.130 112.397 114.554 -0.046 0.000 2.833 85 T HA -0.174 4.183 4.350 0.011 0.000 0.269 85 T C 1.503 176.180 174.700 -0.037 0.000 1.054 85 T CA 1.357 63.419 62.100 -0.064 0.000 1.135 85 T CB -0.441 68.406 68.868 -0.035 0.000 0.869 85 T HN 0.190 nan 8.240 nan 0.000 0.466 86 D N 1.320 121.728 120.400 0.014 0.000 2.144 86 D HA -0.072 4.574 4.640 0.011 0.000 0.199 86 D C 2.359 178.699 176.300 0.066 0.000 0.984 86 D CA 0.999 55.029 54.000 0.051 0.000 0.834 86 D CB -0.172 40.680 40.800 0.086 0.000 0.955 86 D HN 0.442 nan 8.370 nan 0.000 0.465 87 E N 0.706 120.943 120.200 0.062 0.000 2.107 87 E HA -0.105 4.252 4.350 0.011 0.000 0.191 87 E C 2.152 178.756 176.600 0.007 0.000 0.982 87 E CA 0.516 56.971 56.400 0.092 0.000 0.809 87 E CB -0.280 29.431 29.700 0.019 0.000 0.756 87 E HN 0.492 nan 8.360 nan 0.000 0.459 88 Q N 0.622 120.299 119.800 -0.206 0.000 2.124 88 Q HA -0.143 4.203 4.340 0.011 0.000 0.202 88 Q C 2.199 178.171 176.000 -0.046 0.000 0.977 88 Q CA 1.292 56.819 55.803 -0.459 0.000 0.850 88 Q CB -0.140 28.006 28.738 -0.987 0.000 0.901 88 Q HN 0.128 nan 8.270 nan 0.000 0.429 89 K N 1.368 121.776 120.400 0.012 0.000 2.057 89 K HA -0.174 4.152 4.320 0.011 0.000 0.207 89 K C 1.783 178.467 176.600 0.141 0.000 1.049 89 K CA 1.276 57.620 56.287 0.095 0.000 0.931 89 K CB 0.142 32.682 32.500 0.066 0.000 0.714 89 K HN 0.016 nan 8.250 nan 0.000 0.440 90 K N 0.146 120.633 120.400 0.144 0.000 2.057 90 K HA -0.108 4.219 4.320 0.011 0.000 0.207 90 K C 2.033 178.765 176.600 0.221 0.000 1.049 90 K CA 1.515 57.901 56.287 0.166 0.000 0.931 90 K CB -0.080 32.524 32.500 0.173 0.000 0.714 90 K HN -0.020 nan 8.250 nan 0.000 0.440 91 V N 1.409 121.508 119.914 0.308 0.000 2.358 91 V HA -0.234 3.892 4.120 0.011 0.000 0.246 91 V C 2.426 178.723 176.094 0.339 0.000 1.047 91 V CA 1.668 64.210 62.300 0.402 0.000 1.035 91 V CB -0.502 31.675 31.823 0.589 0.000 0.658 91 V HN 0.317 nan 8.190 nan 0.000 0.452 92 R N 0.230 120.953 120.500 0.371 0.000 2.103 92 R HA -0.226 4.120 4.340 0.011 0.000 0.242 92 R C 2.173 178.570 176.300 0.161 0.000 1.142 92 R CA 2.202 58.460 56.100 0.264 0.000 0.960 92 R CB -0.179 30.309 30.300 0.313 0.000 0.858 92 R HN 0.629 nan 8.270 nan 0.000 0.439 93 E N -0.156 120.137 120.200 0.154 0.000 2.299 93 E HA 0.051 4.408 4.350 0.011 0.000 0.193 93 E C 0.200 176.866 176.600 0.110 0.000 0.998 93 E CA 0.230 56.696 56.400 0.110 0.000 0.851 93 E CB 0.230 29.985 29.700 0.093 0.000 0.795 93 E HN 0.367 nan 8.360 nan 0.000 0.492 94 A N 1.390 124.298 122.820 0.146 0.000 2.407 94 A HA 0.008 4.334 4.320 0.011 0.000 0.248 94 A C 0.425 178.110 177.584 0.168 0.000 1.082 94 A CA -0.135 51.995 52.037 0.156 0.000 0.785 94 A CB 0.389 19.500 19.000 0.185 0.000 1.020 94 A HN 0.008 nan 8.150 nan 0.000 0.489 95 D N -0.289 120.220 120.400 0.182 0.000 2.338 95 D HA 0.139 4.785 4.640 0.011 0.000 0.208 95 D C -0.224 176.256 176.300 0.302 0.000 0.997 95 D CA 0.735 54.861 54.000 0.209 0.000 0.880 95 D CB 0.428 41.327 40.800 0.165 0.000 0.980 95 D HN 0.353 nan 8.370 nan 0.000 0.509 96 L N 0.803 122.205 121.223 0.299 0.000 2.436 96 L HA 0.398 4.744 4.340 0.011 0.000 0.268 96 L C -1.613 175.329 176.870 0.120 0.000 0.974 96 L CA -0.707 54.266 54.840 0.220 0.000 0.826 96 L CB 2.445 44.599 42.059 0.158 0.000 1.291 96 L HN -0.357 nan 8.230 nan 0.000 0.406 97 V N 6.346 126.287 119.914 0.044 0.000 2.378 97 V HA 0.516 4.642 4.120 0.011 0.000 0.288 97 V C -0.030 175.884 176.094 -0.300 0.000 1.016 97 V CA -0.345 61.863 62.300 -0.154 0.000 0.840 97 V CB 1.475 33.194 31.823 -0.172 0.000 0.994 97 V HN 0.640 nan 8.190 nan 0.000 0.431 98 I N 4.932 125.310 120.570 -0.321 0.000 2.377 98 I HA 0.481 4.657 4.170 0.011 0.000 0.293 98 I C -0.891 174.990 176.117 -0.393 0.000 0.987 98 I CA -0.282 60.899 61.300 -0.199 0.000 1.185 98 I CB 1.535 39.533 38.000 -0.004 0.000 1.341 98 I HN 0.415 nan 8.210 nan 0.000 0.455 99 F N 4.309 124.251 119.950 -0.014 0.000 2.411 99 F HA 0.398 4.932 4.527 0.012 0.000 0.352 99 F C 0.218 176.096 175.800 0.130 0.000 1.123 99 F CA -0.633 57.390 58.000 0.039 0.000 1.044 99 F CB 1.404 40.459 39.000 0.091 0.000 1.135 99 F HN 0.345 nan 8.300 nan 0.000 0.461 100 Q N 5.714 125.674 119.800 0.267 0.000 2.368 100 Q HA 0.607 4.953 4.340 0.011 0.000 0.263 100 Q C -1.536 174.600 176.000 0.226 0.000 1.009 100 Q CA -0.559 55.326 55.803 0.137 0.000 0.818 100 Q CB 0.826 29.679 28.738 0.191 0.000 1.239 100 Q HN 0.514 nan 8.270 nan 0.000 0.464 101 F N 1.637 121.565 119.950 -0.036 0.000 2.719 101 F HA 0.813 5.347 4.527 0.013 0.000 0.309 101 F C -2.984 172.775 175.800 -0.067 0.000 1.138 101 F CA -2.250 55.705 58.000 -0.074 0.000 0.943 101 F CB 1.185 40.111 39.000 -0.125 0.000 1.304 101 F HN 0.261 nan 8.300 nan 0.000 0.445 102 P HA 0.271 nan 4.420 nan 0.000 0.288 102 P C -0.961 176.438 177.300 0.165 0.000 1.267 102 P CA -0.227 62.913 63.100 0.068 0.000 0.815 102 P CB 2.211 34.029 31.700 0.196 0.000 0.989 103 L N 4.659 125.926 121.223 0.074 0.000 2.462 103 L HA 0.151 4.497 4.340 0.011 0.000 0.272 103 L C -0.813 176.220 176.870 0.271 0.000 1.166 103 L CA 0.345 55.246 54.840 0.103 0.000 0.880 103 L CB -0.882 41.051 42.059 -0.211 0.000 1.142 103 L HN 0.237 nan 8.230 nan 0.000 0.473 104 Y N 4.936 125.249 120.300 0.022 0.000 2.345 104 Y HA 0.255 4.811 4.550 0.009 0.000 0.331 104 Y C -0.664 175.290 175.900 0.090 0.000 0.959 104 Y CA -1.443 56.630 58.100 -0.045 0.000 1.204 104 Y CB 0.586 39.071 38.460 0.041 0.000 1.135 104 Y HN 0.672 nan 8.280 nan 0.000 0.477 105 W N 5.082 126.530 121.300 0.247 0.000 6.111 105 W HA -0.278 4.391 4.660 0.015 0.000 0.409 105 W C 0.019 176.760 176.519 0.370 0.000 1.586 105 W CA 0.090 57.582 57.345 0.244 0.000 1.027 105 W CB -1.738 27.800 29.460 0.131 0.000 2.784 105 W HN 0.604 nan 8.180 nan 0.000 1.485 106 F N -1.288 118.735 119.950 0.121 0.000 3.084 106 F HA -0.352 4.182 4.527 0.012 0.000 0.286 106 F C 1.061 176.880 175.800 0.032 0.000 0.855 106 F CA 1.513 59.496 58.000 -0.027 0.000 1.091 106 F CB -1.929 37.199 39.000 0.214 0.000 1.177 106 F HN 0.166 nan 8.300 nan 0.000 0.542 107 S N -1.756 114.082 115.700 0.230 0.000 2.873 107 S HA 0.812 5.289 4.470 0.011 0.000 0.303 107 S C -0.548 174.112 174.600 0.100 0.000 1.222 107 S CA -0.193 58.124 58.200 0.195 0.000 0.923 107 S CB 1.017 64.345 63.200 0.213 0.000 1.286 107 S HN 0.689 nan 8.310 nan 0.000 0.571 108 V N 0.788 120.629 119.914 -0.122 0.000 2.785 108 V HA 0.688 4.814 4.120 0.011 0.000 0.300 108 V C -2.717 173.264 176.094 -0.189 0.000 1.062 108 V CA -1.994 60.047 62.300 -0.431 0.000 1.029 108 V CB 0.046 31.421 31.823 -0.747 0.000 1.024 108 V HN 0.680 nan 8.190 nan 0.000 0.477 109 P HA 0.187 nan 4.420 nan 0.000 0.268 109 P C 0.786 178.034 177.300 -0.085 0.000 1.208 109 P CA 0.576 63.508 63.100 -0.278 0.000 0.777 109 P CB 0.708 32.061 31.700 -0.578 0.000 0.875 110 A N 3.231 126.092 122.820 0.068 0.000 1.948 110 A HA -0.227 4.100 4.320 0.011 0.000 0.220 110 A C 2.031 179.623 177.584 0.013 0.000 1.177 110 A CA 1.654 53.727 52.037 0.060 0.000 0.636 110 A CB -1.555 17.512 19.000 0.112 0.000 0.815 110 A HN 0.673 nan 8.150 nan 0.000 0.449 111 I N -1.231 119.306 120.570 -0.056 0.000 2.286 111 I HA -0.202 3.974 4.170 0.011 0.000 0.248 111 I C 2.163 178.258 176.117 -0.035 0.000 1.115 111 I CA 1.377 62.626 61.300 -0.085 0.000 1.392 111 I CB 0.026 37.784 38.000 -0.402 0.000 1.065 111 I HN 0.384 nan 8.210 nan 0.000 0.418 112 L N 0.833 121.970 121.223 -0.143 0.000 2.179 112 L HA -0.102 4.245 4.340 0.011 0.000 0.208 112 L C 2.225 179.086 176.870 -0.016 0.000 1.096 112 L CA 1.688 56.446 54.840 -0.137 0.000 0.779 112 L CB -0.810 41.060 42.059 -0.315 0.000 0.922 112 L HN 0.043 nan 8.230 nan 0.000 0.443 113 K N 0.100 120.476 120.400 -0.040 0.000 2.097 113 K HA -0.023 4.303 4.320 0.011 0.000 0.206 113 K C 1.990 178.646 176.600 0.094 0.000 1.049 113 K CA 1.529 57.818 56.287 0.003 0.000 0.933 113 K CB -0.996 31.502 32.500 -0.004 0.000 0.717 113 K HN 0.373 nan 8.250 nan 0.000 0.442 114 G N -0.626 108.259 108.800 0.141 0.000 2.422 114 G HA2 -0.259 3.707 3.960 0.011 0.000 0.218 114 G HA3 -0.259 3.707 3.960 0.011 0.000 0.218 114 G C 1.497 176.619 174.900 0.371 0.000 1.140 114 G CA 0.663 45.888 45.100 0.209 0.000 0.775 114 G HN 0.531 nan 8.290 nan 0.000 0.545 115 W N 0.918 122.333 121.300 0.191 0.000 2.379 115 W HA -0.006 4.661 4.660 0.011 0.000 0.307 115 W C 2.673 179.258 176.519 0.111 0.000 1.200 115 W CA 1.503 58.901 57.345 0.089 0.000 1.297 115 W CB -0.013 29.283 29.460 -0.273 0.000 1.140 115 W HN 0.163 nan 8.180 nan 0.000 0.507 116 M N 0.317 120.180 119.600 0.438 0.000 2.086 116 M HA -0.230 4.256 4.480 0.011 0.000 0.261 116 M C 1.648 178.018 176.300 0.118 0.000 1.067 116 M CA 2.031 57.501 55.300 0.282 0.000 1.116 116 M CB -0.703 32.002 32.600 0.176 0.000 1.348 116 M HN -0.142 nan 8.290 nan 0.000 0.407 117 D N 0.054 120.516 120.400 0.104 0.000 2.117 117 D HA -0.127 4.520 4.640 0.011 0.000 0.197 117 D C 2.078 178.454 176.300 0.126 0.000 0.987 117 D CA 1.336 55.383 54.000 0.079 0.000 0.829 117 D CB -0.228 40.584 40.800 0.021 0.000 0.961 117 D HN 0.387 nan 8.370 nan 0.000 0.460 118 R N -0.130 120.437 120.500 0.111 0.000 2.156 118 R HA 0.107 4.454 4.340 0.011 0.000 0.207 118 R C 2.273 178.577 176.300 0.006 0.000 1.040 118 R CA 0.207 56.390 56.100 0.139 0.000 1.013 118 R CB 0.174 30.559 30.300 0.142 0.000 0.931 118 R HN 0.046 nan 8.270 nan 0.000 0.465 119 V N 1.419 121.218 119.914 -0.193 0.000 2.535 119 V HA -0.024 4.102 4.120 0.011 0.000 0.246 119 V C 1.304 177.283 176.094 -0.192 0.000 1.045 119 V CA 0.976 63.038 62.300 -0.397 0.000 1.058 119 V CB -0.098 31.080 31.823 -1.076 0.000 0.689 119 V HN 0.212 nan 8.190 nan 0.000 0.461 120 L N 2.456 123.660 121.223 -0.033 0.000 2.583 120 L HA 0.177 4.523 4.340 0.011 0.000 0.239 120 L C 0.598 177.605 176.870 0.229 0.000 1.347 120 L CA -0.515 54.448 54.840 0.205 0.000 1.246 120 L CB -0.716 41.497 42.059 0.257 0.000 1.496 120 L HN 0.497 nan 8.230 nan 0.000 0.413 121 C N -0.897 118.459 119.300 0.094 0.000 2.422 121 C HA 0.354 4.820 4.460 0.011 0.000 0.364 121 C C 0.651 175.433 174.990 -0.348 0.000 1.251 121 C CA -0.941 58.064 59.018 -0.023 0.000 2.441 121 C CB 0.936 28.633 27.740 -0.072 0.000 2.393 121 C HN 0.706 nan 8.230 nan 0.000 0.606 122 Q N 0.699 120.143 119.800 -0.593 0.000 2.330 122 Q HA 0.425 4.772 4.340 0.011 0.000 0.279 122 Q C 1.318 176.897 176.000 -0.701 0.000 1.024 122 Q CA 1.423 56.506 55.803 -1.199 0.000 0.900 122 Q CB 0.389 28.489 28.738 -1.063 0.000 1.221 122 Q HN 1.611 nan 8.270 nan 0.000 0.396 123 G N 3.049 111.455 108.800 -0.657 0.000 2.317 123 G HA2 -0.341 3.626 3.960 0.011 0.000 0.227 123 G HA3 -0.341 3.626 3.960 0.011 0.000 0.227 123 G C 0.217 174.825 174.900 -0.488 0.000 1.042 123 G CA 0.341 45.284 45.100 -0.262 0.000 0.623 123 G HN 0.678 nan 8.290 nan 0.000 0.509 124 F N 1.662 121.052 119.950 -0.934 0.000 2.399 124 F HA 0.666 5.198 4.527 0.009 0.000 0.282 124 F C 2.408 177.998 175.800 -0.349 0.000 1.027 124 F CA 1.903 59.439 58.000 -0.773 0.000 1.333 124 F CB -0.208 38.249 39.000 -0.905 0.000 1.132 124 F HN 0.317 nan 8.300 nan 0.000 0.590 125 A N -0.465 122.118 122.820 -0.394 0.000 2.044 125 A HA 0.324 4.650 4.320 0.011 0.000 0.213 125 A C -0.144 177.413 177.584 -0.044 0.000 1.169 125 A CA 0.814 52.703 52.037 -0.247 0.000 0.724 125 A CB -0.635 18.464 19.000 0.165 0.000 0.840 125 A HN 0.510 nan 8.150 nan 0.000 0.463 126 F N -3.637 116.211 119.950 -0.170 0.000 2.773 126 F HA 0.782 5.313 4.527 0.007 0.000 0.314 126 F C -1.735 173.991 175.800 -0.124 0.000 1.160 126 F CA -1.546 56.368 58.000 -0.144 0.000 0.920 126 F CB 0.663 39.614 39.000 -0.082 0.000 1.323 126 F HN -0.144 nan 8.300 nan 0.000 0.457 127 D N 0.449 120.850 120.400 0.002 0.000 2.579 127 D HA 0.508 5.155 4.640 0.011 0.000 0.257 127 D C -1.546 174.891 176.300 0.228 0.000 1.176 127 D CA -0.288 53.662 54.000 -0.082 0.000 0.914 127 D CB 3.013 43.756 40.800 -0.095 0.000 1.431 127 D HN 0.557 nan 8.370 nan 0.000 0.454 128 I N 3.439 124.109 120.570 0.167 0.000 2.405 128 I HA 0.264 4.440 4.170 0.011 0.000 0.280 128 I C -1.704 174.510 176.117 0.161 0.000 1.027 128 I CA -1.463 59.997 61.300 0.267 0.000 1.161 128 I CB 0.311 38.442 38.000 0.219 0.000 1.300 128 I HN 0.160 nan 8.210 nan 0.000 0.463 129 P HA 0.555 nan 4.420 nan 0.000 0.276 129 P C 0.145 177.458 177.300 0.021 0.000 1.261 129 P CA -0.226 62.929 63.100 0.092 0.000 0.800 129 P CB 1.688 33.372 31.700 -0.027 0.000 1.066 130 G N 0.390 109.105 108.800 -0.142 0.000 2.743 130 G HA2 0.234 4.201 3.960 0.011 0.000 0.192 130 G HA3 0.234 4.201 3.960 0.011 0.000 0.192 130 G C -0.719 174.119 174.900 -0.104 0.000 1.077 130 G CA -0.440 44.579 45.100 -0.136 0.000 0.956 130 G HN 0.637 nan 8.290 nan 0.000 0.556 131 F N -1.583 118.174 119.950 -0.321 0.000 2.715 131 F HA 0.867 5.403 4.527 0.015 0.000 0.318 131 F C 0.641 176.121 175.800 -0.534 0.000 1.141 131 F CA -1.800 55.776 58.000 -0.707 0.000 0.950 131 F CB 0.479 38.603 39.000 -1.459 0.000 1.374 131 F HN 0.403 nan 8.300 nan 0.000 0.477 132 Y N -0.481 119.590 120.300 -0.382 0.000 2.877 132 Y HA -0.341 4.215 4.550 0.011 0.000 0.467 132 Y C 1.734 177.535 175.900 -0.164 0.000 1.184 132 Y CA 1.407 59.294 58.100 -0.356 0.000 2.567 132 Y CB -1.771 36.493 38.460 -0.325 0.000 1.217 132 Y HN 0.751 nan 8.280 nan 0.000 0.629 133 D N -0.265 120.204 120.400 0.116 0.000 2.351 133 D HA -0.014 4.632 4.640 0.011 0.000 0.216 133 D C 1.375 177.667 176.300 -0.013 0.000 0.968 133 D CA 1.522 55.586 54.000 0.107 0.000 0.899 133 D CB -0.284 40.579 40.800 0.104 0.000 0.907 133 D HN 0.318 nan 8.370 nan 0.000 0.514 134 S N -0.279 115.355 115.700 -0.110 0.000 2.568 134 S HA 0.249 4.725 4.470 0.011 0.000 0.232 134 S C 1.043 175.552 174.600 -0.152 0.000 0.975 134 S CA -0.368 57.745 58.200 -0.145 0.000 0.949 134 S CB 0.781 63.855 63.200 -0.211 0.000 0.829 134 S HN 0.257 nan 8.310 nan 0.000 0.479 135 G N 0.937 109.651 108.800 -0.144 0.000 2.562 135 G HA2 0.191 4.157 3.960 0.011 0.000 0.233 135 G HA3 0.191 4.157 3.960 0.011 0.000 0.233 135 G C 0.734 175.544 174.900 -0.151 0.000 1.266 135 G CA -0.369 44.643 45.100 -0.147 0.000 0.852 135 G HN 0.409 nan 8.290 nan 0.000 0.581 136 L N 0.626 121.746 121.223 -0.172 0.000 2.376 136 L HA 0.053 4.400 4.340 0.011 0.000 0.219 136 L C 1.933 178.620 176.870 -0.304 0.000 1.133 136 L CA 0.527 55.229 54.840 -0.229 0.000 0.816 136 L CB -0.239 41.653 42.059 -0.278 0.000 0.933 136 L HN 0.424 nan 8.230 nan 0.000 0.449 137 L N 0.450 121.450 121.223 -0.372 0.000 2.685 137 L HA 0.090 4.436 4.340 0.011 0.000 0.233 137 L C 0.918 177.563 176.870 -0.376 0.000 1.173 137 L CA -0.340 54.201 54.840 -0.497 0.000 0.961 137 L CB -0.472 41.047 42.059 -0.901 0.000 1.217 137 L HN 0.370 nan 8.230 nan 0.000 0.478 138 Q N 0.179 119.849 119.800 -0.217 0.000 2.386 138 Q HA 0.200 4.546 4.340 0.011 0.000 0.282 138 Q C 1.022 176.975 176.000 -0.079 0.000 1.050 138 Q CA 0.682 56.418 55.803 -0.111 0.000 0.918 138 Q CB 0.445 29.141 28.738 -0.070 0.000 1.266 138 Q HN 0.288 nan 8.270 nan 0.000 0.423 139 G N 1.643 110.431 108.800 -0.019 0.000 2.258 139 G HA2 -0.261 3.705 3.960 0.011 0.000 0.233 139 G HA3 -0.261 3.705 3.960 0.011 0.000 0.233 139 G C -0.155 174.779 174.900 0.056 0.000 1.006 139 G CA 0.205 45.313 45.100 0.013 0.000 0.620 139 G HN 0.565 nan 8.290 nan 0.000 0.511 140 K N 0.366 120.795 120.400 0.048 0.000 2.118 140 K HA 0.709 5.036 4.320 0.011 0.000 0.267 140 K C 0.175 176.988 176.600 0.354 0.000 0.991 140 K CA -0.570 55.824 56.287 0.178 0.000 0.916 140 K CB 1.447 34.024 32.500 0.127 0.000 1.041 140 K HN 0.207 nan 8.250 nan 0.000 0.455 141 L N 1.468 122.907 121.223 0.361 0.000 2.334 141 L HA 0.640 4.986 4.340 0.011 0.000 0.275 141 L C -0.218 176.797 176.870 0.242 0.000 1.036 141 L CA -0.738 54.271 54.840 0.282 0.000 0.807 141 L CB 1.689 43.846 42.059 0.164 0.000 1.231 141 L HN 0.703 nan 8.230 nan 0.000 0.438 142 A N 3.191 126.047 122.820 0.060 0.000 2.498 142 A HA 0.884 5.210 4.320 0.011 0.000 0.298 142 A C -1.489 176.077 177.584 -0.030 0.000 1.075 142 A CA -0.490 51.461 52.037 -0.143 0.000 0.714 142 A CB 2.021 20.657 19.000 -0.607 0.000 1.299 142 A HN 0.682 nan 8.150 nan 0.000 0.407 143 L N 1.793 123.039 121.223 0.038 0.000 2.526 143 L HA 0.618 4.964 4.340 0.011 0.000 0.263 143 L C -1.931 175.032 176.870 0.154 0.000 0.943 143 L CA -0.697 54.182 54.840 0.065 0.000 0.859 143 L CB 1.611 43.705 42.059 0.059 0.000 1.313 143 L HN 0.702 nan 8.230 nan 0.000 0.406 144 L N 3.791 125.078 121.223 0.106 0.000 2.264 144 L HA 0.435 4.781 4.340 0.011 0.000 0.289 144 L C 0.144 176.940 176.870 -0.123 0.000 1.044 144 L CA -0.221 54.695 54.840 0.126 0.000 0.807 144 L CB 1.603 43.760 42.059 0.164 0.000 1.192 144 L HN 0.583 nan 8.230 nan 0.000 0.425 145 S N 3.657 119.200 115.700 -0.262 0.000 2.474 145 S HA 0.585 5.062 4.470 0.011 0.000 0.320 145 S C -0.472 173.718 174.600 -0.682 0.000 1.067 145 S CA -0.566 57.297 58.200 -0.562 0.000 1.127 145 S CB 0.411 63.149 63.200 -0.769 0.000 0.971 145 S HN 0.306 nan 8.310 nan 0.000 0.472 146 V N 4.347 123.848 119.914 -0.688 0.000 2.667 146 V HA 0.707 4.834 4.120 0.011 0.000 0.308 146 V C 0.520 176.295 176.094 -0.532 0.000 1.048 146 V CA -0.853 60.959 62.300 -0.813 0.000 0.928 146 V CB 1.899 33.319 31.823 -0.672 0.000 1.004 146 V HN 0.886 nan 8.190 nan 0.000 0.444 147 T N -0.289 114.020 114.554 -0.407 0.000 2.912 147 T HA 0.825 5.181 4.350 0.011 0.000 0.288 147 T C -0.243 174.333 174.700 -0.207 0.000 1.030 147 T CA -0.382 61.579 62.100 -0.232 0.000 1.020 147 T CB 1.917 70.764 68.868 -0.034 0.000 1.056 147 T HN 0.960 nan 8.240 nan 0.000 0.480 148 T N -1.728 112.732 114.554 -0.156 0.000 2.907 148 T HA 0.703 5.060 4.350 0.011 0.000 0.290 148 T C 1.159 175.874 174.700 0.025 0.000 1.066 148 T CA -0.329 61.732 62.100 -0.066 0.000 1.012 148 T CB 1.447 70.311 68.868 -0.008 0.000 1.184 148 T HN 0.799 nan 8.240 nan 0.000 0.522 149 G N -0.323 108.515 108.800 0.063 0.000 2.510 149 G HA2 0.450 4.416 3.960 0.011 0.000 0.212 149 G HA3 0.450 4.416 3.960 0.011 0.000 0.212 149 G C 0.750 175.705 174.900 0.092 0.000 1.151 149 G CA 0.046 45.171 45.100 0.042 0.000 0.817 149 G HN 1.083 nan 8.290 nan 0.000 0.534 150 G N 0.454 109.372 108.800 0.198 0.000 2.503 150 G HA2 0.431 4.398 3.960 0.011 0.000 0.257 150 G HA3 0.431 4.398 3.960 0.011 0.000 0.257 150 G C 0.448 175.511 174.900 0.271 0.000 1.214 150 G CA 0.451 45.657 45.100 0.177 0.000 0.839 150 G HN 0.411 nan 8.290 nan 0.000 0.559 151 T N -1.379 113.229 114.554 0.091 0.000 2.788 151 T HA 0.451 4.808 4.350 0.011 0.000 0.287 151 T C 1.800 176.386 174.700 -0.190 0.000 1.007 151 T CA 0.293 62.399 62.100 0.010 0.000 1.005 151 T CB 1.372 70.202 68.868 -0.064 0.000 1.012 151 T HN 0.855 nan 8.240 nan 0.000 0.530 152 A N 0.306 122.747 122.820 -0.631 0.000 1.940 152 A HA -0.104 4.223 4.320 0.011 0.000 0.219 152 A C 2.264 179.552 177.584 -0.494 0.000 1.176 152 A CA 2.102 53.426 52.037 -1.189 0.000 0.631 152 A CB -1.253 17.108 19.000 -1.065 0.000 0.814 152 A HN 1.030 nan 8.150 nan 0.000 0.446 153 E N -0.208 119.815 120.200 -0.295 0.000 2.110 153 E HA -0.176 4.181 4.350 0.011 0.000 0.193 153 E C 1.911 178.413 176.600 -0.162 0.000 0.988 153 E CA 1.746 58.035 56.400 -0.186 0.000 0.804 153 E CB -0.356 29.264 29.700 -0.133 0.000 0.745 153 E HN 0.649 nan 8.360 nan 0.000 0.458 154 M N -0.809 118.681 119.600 -0.183 0.000 2.296 154 M HA -0.108 4.379 4.480 0.011 0.000 0.265 154 M C 0.382 176.493 176.300 -0.315 0.000 1.064 154 M CA 0.887 56.044 55.300 -0.237 0.000 1.109 154 M CB 0.100 32.525 32.600 -0.293 0.000 1.396 154 M HN 0.074 nan 8.290 nan 0.000 0.430 155 Y N 1.104 121.339 120.300 -0.109 0.000 2.928 155 Y HA 0.170 4.725 4.550 0.010 0.000 0.390 155 Y C 0.783 176.600 175.900 -0.138 0.000 1.101 155 Y CA -0.481 57.581 58.100 -0.063 0.000 1.777 155 Y CB -0.633 37.864 38.460 0.061 0.000 1.720 155 Y HN 0.074 nan 8.280 nan 0.000 0.484 156 T N -4.876 109.652 114.554 -0.043 0.000 2.907 156 T HA 0.357 4.714 4.350 0.011 0.000 0.290 156 T C 1.034 175.690 174.700 -0.073 0.000 1.066 156 T CA -1.083 60.962 62.100 -0.092 0.000 1.012 156 T CB 1.857 70.668 68.868 -0.095 0.000 1.184 156 T HN 0.120 nan 8.240 nan 0.000 0.522 157 K N 0.378 120.729 120.400 -0.082 0.000 2.113 157 K HA -0.099 4.227 4.320 0.011 0.000 0.208 157 K C 1.889 178.516 176.600 0.045 0.000 1.047 157 K CA 2.003 58.295 56.287 0.009 0.000 0.928 157 K CB -0.477 32.035 32.500 0.020 0.000 0.716 157 K HN 0.847 nan 8.250 nan 0.000 0.446 158 T N -2.085 112.472 114.554 0.005 0.000 3.145 158 T HA 0.217 4.573 4.350 0.011 0.000 0.255 158 T C 0.636 175.333 174.700 -0.006 0.000 1.039 158 T CA -0.446 61.658 62.100 0.007 0.000 0.928 158 T CB 0.519 69.383 68.868 -0.006 0.000 1.029 158 T HN 0.137 nan 8.240 nan 0.000 0.554 159 G N 0.892 109.683 108.800 -0.015 0.000 2.502 159 G HA2 0.460 4.426 3.960 0.011 0.000 0.305 159 G HA3 0.460 4.426 3.960 0.011 0.000 0.305 159 G C 1.168 176.059 174.900 -0.015 0.000 1.190 159 G CA -0.262 44.813 45.100 -0.041 0.000 0.933 159 G HN 0.361 nan 8.290 nan 0.000 0.503 160 V N -1.005 118.888 119.914 -0.036 0.000 2.392 160 V HA -0.177 3.949 4.120 0.011 0.000 0.249 160 V C 1.801 177.924 176.094 0.048 0.000 1.059 160 V CA 1.968 64.268 62.300 -0.000 0.000 1.051 160 V CB -0.524 31.290 31.823 -0.016 0.000 0.658 160 V HN 0.514 nan 8.190 nan 0.000 0.455 161 N N 1.217 119.902 118.700 -0.024 0.000 2.412 161 N HA 0.306 5.052 4.740 0.011 0.000 0.184 161 N C 1.080 176.760 175.510 0.284 0.000 1.101 161 N CA 1.046 54.159 53.050 0.105 0.000 0.881 161 N CB 0.479 38.691 38.487 -0.460 0.000 0.969 161 N HN 0.926 nan 8.380 nan 0.000 0.459 162 G N 1.135 110.046 108.800 0.185 0.000 2.814 162 G HA2 -0.253 3.713 3.960 0.011 0.000 0.677 162 G HA3 -0.253 3.713 3.960 0.011 0.000 0.677 162 G C -0.854 174.074 174.900 0.047 0.000 1.429 162 G CA -0.507 44.744 45.100 0.252 0.000 0.868 162 G HN 0.315 nan 8.290 nan 0.000 0.553 163 D N -0.360 119.773 120.400 -0.445 0.000 2.443 163 D HA 0.396 5.042 4.640 0.011 0.000 0.239 163 D C 2.072 178.147 176.300 -0.374 0.000 1.136 163 D CA 1.109 54.769 54.000 -0.566 0.000 0.879 163 D CB 0.754 40.962 40.800 -0.987 0.000 1.195 163 D HN 0.959 nan 8.370 nan 0.000 0.443 164 S N 3.653 119.242 115.700 -0.186 0.000 2.400 164 S HA -0.236 4.241 4.470 0.011 0.000 0.232 164 S C 1.751 175.864 174.600 -0.812 0.000 1.025 164 S CA 0.721 58.689 58.200 -0.388 0.000 0.993 164 S CB -0.205 62.866 63.200 -0.214 0.000 0.808 164 S HN 0.552 nan 8.310 nan 0.000 0.478 165 R N -0.258 119.915 120.500 -0.544 0.000 2.152 165 R HA -0.042 4.305 4.340 0.011 0.000 0.232 165 R C 1.903 178.164 176.300 -0.066 0.000 1.117 165 R CA 1.383 57.241 56.100 -0.403 0.000 0.981 165 R CB -0.491 29.456 30.300 -0.589 0.000 0.870 165 R HN 0.482 nan 8.270 nan 0.000 0.451 166 Y N 0.412 120.693 120.300 -0.032 0.000 2.181 166 Y HA -0.218 4.338 4.550 0.011 0.000 0.288 166 Y C 2.034 178.175 175.900 0.403 0.000 1.146 166 Y CA 0.665 58.944 58.100 0.298 0.000 1.164 166 Y CB -0.987 37.715 38.460 0.402 0.000 0.982 166 Y HN 0.123 nan 8.280 nan 0.000 0.515 167 F N -1.491 118.772 119.950 0.521 0.000 2.748 167 F HA 0.154 4.687 4.527 0.010 0.000 0.299 167 F C 1.295 177.332 175.800 0.394 0.000 1.154 167 F CA 0.303 58.584 58.000 0.468 0.000 1.446 167 F CB -1.356 37.857 39.000 0.354 0.000 1.112 167 F HN -0.073 nan 8.300 nan 0.000 0.584 168 L N -0.574 120.760 121.223 0.184 0.000 2.418 168 L HA -0.057 4.290 4.340 0.011 0.000 0.218 168 L C 2.486 179.630 176.870 0.458 0.000 1.125 168 L CA 0.252 55.287 54.840 0.324 0.000 0.835 168 L CB -0.721 41.453 42.059 0.191 0.000 0.953 168 L HN 0.490 nan 8.230 nan 0.000 0.454 169 W N 3.189 124.635 121.300 0.244 0.000 2.315 169 W HA -0.205 4.459 4.660 0.008 0.000 0.323 169 W C -0.814 175.787 176.519 0.137 0.000 1.233 169 W CA 1.903 59.250 57.345 0.004 0.000 1.267 169 W CB -1.343 28.212 29.460 0.159 0.000 1.160 169 W HN 0.105 nan 8.180 nan 0.000 0.474 170 P HA -0.182 nan 4.420 nan 0.000 0.218 170 P C 1.837 179.124 177.300 -0.022 0.000 1.148 170 P CA 2.044 65.172 63.100 0.046 0.000 0.822 170 P CB -0.353 31.456 31.700 0.183 0.000 0.784 171 L N -1.255 120.006 121.223 0.064 0.000 2.071 171 L HA -0.094 4.253 4.340 0.011 0.000 0.201 171 L C 2.681 179.547 176.870 -0.008 0.000 1.076 171 L CA 1.354 56.195 54.840 0.002 0.000 0.755 171 L CB -1.062 41.030 42.059 0.056 0.000 0.915 171 L HN -0.089 nan 8.230 nan 0.000 0.445 172 Q N -0.987 118.863 119.800 0.082 0.000 2.046 172 Q HA -0.234 4.112 4.340 0.011 0.000 0.200 172 Q C 2.088 178.142 176.000 0.091 0.000 0.975 172 Q CA 1.900 57.765 55.803 0.104 0.000 0.836 172 Q CB -0.090 28.795 28.738 0.244 0.000 0.896 172 Q HN 0.495 nan 8.270 nan 0.000 0.428 173 H N -0.684 118.278 119.070 -0.179 0.000 2.361 173 H HA 0.092 4.654 4.556 0.010 0.000 0.308 173 H C 1.981 177.212 175.328 -0.161 0.000 1.053 173 H CA 1.428 57.316 56.048 -0.265 0.000 1.377 173 H CB -0.275 28.830 29.762 -1.096 0.000 1.434 173 H HN 0.223 nan 8.280 nan 0.000 0.548 174 G N -1.297 107.287 108.800 -0.360 0.000 2.470 174 G HA2 -0.170 3.796 3.960 0.011 0.000 0.220 174 G HA3 -0.170 3.796 3.960 0.011 0.000 0.220 174 G C 1.163 175.895 174.900 -0.280 0.000 1.121 174 G CA 1.422 46.336 45.100 -0.310 0.000 0.766 174 G HN 0.485 nan 8.290 nan 0.000 0.553 175 T N 0.110 114.578 114.554 -0.143 0.000 3.286 175 T HA 0.187 4.543 4.350 0.011 0.000 0.237 175 T C 2.355 177.121 174.700 0.111 0.000 0.969 175 T CA 0.057 62.118 62.100 -0.065 0.000 1.298 175 T CB -0.238 68.583 68.868 -0.077 0.000 1.053 175 T HN 0.056 nan 8.240 nan 0.000 0.402 176 L N 0.697 121.992 121.223 0.119 0.000 1.994 176 L HA -0.075 4.271 4.340 0.011 0.000 0.208 176 L C 2.651 179.777 176.870 0.426 0.000 1.071 176 L CA 1.804 56.821 54.840 0.294 0.000 0.745 176 L CB -0.776 41.317 42.059 0.056 0.000 0.892 176 L HN 0.463 nan 8.230 nan 0.000 0.431 177 H N -0.586 118.584 119.070 0.166 0.000 2.353 177 H HA -0.259 4.304 4.556 0.011 0.000 0.300 177 H C 2.282 177.697 175.328 0.146 0.000 1.090 177 H CA 1.586 57.737 56.048 0.172 0.000 1.327 177 H CB 0.070 29.909 29.762 0.128 0.000 1.383 177 H HN 0.244 nan 8.280 nan 0.000 0.508 178 F N 0.959 120.824 119.950 -0.142 0.000 2.154 178 F HA -0.248 4.288 4.527 0.014 0.000 0.301 178 F C 2.153 177.799 175.800 -0.256 0.000 1.087 178 F CA 1.455 59.092 58.000 -0.605 0.000 1.274 178 F CB -0.441 38.118 39.000 -0.735 0.000 1.009 178 F HN 0.234 nan 8.300 nan 0.000 0.485 179 C N 0.541 119.907 119.300 0.109 0.000 2.576 179 C HA 0.396 4.862 4.460 0.011 0.000 0.267 179 C C 1.942 176.890 174.990 -0.069 0.000 1.364 179 C CA 0.705 59.765 59.018 0.070 0.000 1.723 179 C CB -1.170 26.691 27.740 0.202 0.000 1.778 179 C HN 0.887 nan 8.230 nan 0.000 0.572 180 G N -0.159 108.653 108.800 0.020 0.000 2.176 180 G HA2 -0.232 3.735 3.960 0.011 0.000 0.232 180 G HA3 -0.232 3.735 3.960 0.011 0.000 0.232 180 G C -0.000 174.932 174.900 0.054 0.000 0.986 180 G CA -0.485 44.621 45.100 0.011 0.000 0.643 180 G HN 0.400 nan 8.290 nan 0.000 0.522 181 F N 1.864 121.881 119.950 0.113 0.000 2.572 181 F HA 0.432 4.965 4.527 0.009 0.000 0.370 181 F C 1.148 176.983 175.800 0.058 0.000 1.103 181 F CA 0.097 58.155 58.000 0.097 0.000 1.286 181 F CB 0.708 39.785 39.000 0.128 0.000 1.105 181 F HN -0.200 nan 8.300 nan 0.000 0.583 182 K N 2.989 123.486 120.400 0.162 0.000 2.234 182 K HA 0.292 4.618 4.320 0.011 0.000 0.282 182 K C -0.675 175.977 176.600 0.086 0.000 1.039 182 K CA -0.545 55.800 56.287 0.098 0.000 0.928 182 K CB 1.347 33.875 32.500 0.047 0.000 1.039 182 K HN 0.290 nan 8.250 nan 0.000 0.470 183 V N 5.336 125.239 119.914 -0.018 0.000 2.485 183 V HA 0.004 4.131 4.120 0.011 0.000 0.287 183 V C 0.965 176.993 176.094 -0.110 0.000 1.022 183 V CA -0.066 62.200 62.300 -0.057 0.000 1.067 183 V CB -0.239 31.527 31.823 -0.095 0.000 0.967 183 V HN 0.495 nan 8.190 nan 0.000 0.479 184 L N 4.075 125.255 121.223 -0.072 0.000 2.439 184 L HA 0.540 4.886 4.340 0.011 0.000 0.261 184 L C 1.004 177.814 176.870 -0.100 0.000 1.153 184 L CA -0.437 54.355 54.840 -0.079 0.000 0.808 184 L CB 0.662 42.691 42.059 -0.050 0.000 1.126 184 L HN 0.737 nan 8.230 nan 0.000 0.460 185 A N 3.109 125.879 122.820 -0.083 0.000 2.540 185 A HA 0.269 4.595 4.320 0.011 0.000 0.239 185 A C -2.106 175.470 177.584 -0.012 0.000 1.061 185 A CA -0.820 51.188 52.037 -0.048 0.000 0.758 185 A CB -0.726 18.291 19.000 0.028 0.000 0.991 185 A HN 0.451 nan 8.150 nan 0.000 0.502 186 P HA 0.137 nan 4.420 nan 0.000 0.271 186 P C -0.818 176.432 177.300 -0.084 0.000 1.218 186 P CA -0.102 62.976 63.100 -0.037 0.000 0.780 186 P CB 0.687 32.376 31.700 -0.019 0.000 0.901 187 Q N 2.277 121.960 119.800 -0.196 0.000 2.368 187 Q HA 0.447 4.793 4.340 0.011 0.000 0.256 187 Q C -1.013 174.755 176.000 -0.386 0.000 0.980 187 Q CA -0.154 55.476 55.803 -0.288 0.000 0.887 187 Q CB -0.103 28.288 28.738 -0.578 0.000 1.221 187 Q HN 0.356 nan 8.270 nan 0.000 0.458 188 I N 2.767 123.118 120.570 -0.364 0.000 2.355 188 I HA 0.330 4.506 4.170 0.011 0.000 0.288 188 I C -0.460 175.299 176.117 -0.597 0.000 0.999 188 I CA -0.692 60.263 61.300 -0.574 0.000 1.163 188 I CB 1.966 39.494 38.000 -0.787 0.000 1.316 188 I HN 0.474 nan 8.210 nan 0.000 0.454 189 S N 6.507 121.918 115.700 -0.482 0.000 2.466 189 S HA 0.446 4.923 4.470 0.011 0.000 0.313 189 S C -0.313 174.123 174.600 -0.272 0.000 1.078 189 S CA -0.513 57.548 58.200 -0.232 0.000 1.115 189 S CB -0.126 63.100 63.200 0.043 0.000 1.006 189 S HN 0.236 nan 8.310 nan 0.000 0.487 190 F N 2.066 121.978 119.950 -0.064 0.000 2.495 190 F HA 0.351 4.884 4.527 0.010 0.000 0.365 190 F C 1.274 177.016 175.800 -0.096 0.000 1.090 190 F CA -0.517 57.447 58.000 -0.060 0.000 1.235 190 F CB 0.176 39.164 39.000 -0.019 0.000 1.119 190 F HN 0.740 nan 8.300 nan 0.000 0.562 191 A N 4.357 127.251 122.820 0.124 0.000 2.208 191 A HA -0.203 4.124 4.320 0.011 0.000 0.277 191 A C -1.469 176.040 177.584 -0.124 0.000 1.377 191 A CA 0.343 52.386 52.037 0.010 0.000 0.758 191 A CB -1.452 17.577 19.000 0.049 0.000 1.122 191 A HN 0.607 nan 8.150 nan 0.000 0.350 192 P HA -0.139 nan 4.420 nan 0.000 0.223 192 P C 1.093 178.193 177.300 -0.333 0.000 1.151 192 P CA 1.358 64.129 63.100 -0.548 0.000 0.787 192 P CB 0.166 31.104 31.700 -1.270 0.000 0.788 193 E N 0.284 120.369 120.200 -0.192 0.000 2.106 193 E HA -0.105 4.251 4.350 0.011 0.000 0.192 193 E C 2.036 178.586 176.600 -0.083 0.000 0.984 193 E CA 1.021 57.356 56.400 -0.108 0.000 0.806 193 E CB -0.394 29.271 29.700 -0.059 0.000 0.750 193 E HN 0.415 nan 8.360 nan 0.000 0.458 194 I N -2.409 118.116 120.570 -0.076 0.000 3.793 194 I HA 0.282 4.459 4.170 0.011 0.000 0.315 194 I C 0.863 176.945 176.117 -0.059 0.000 1.275 194 I CA -0.484 60.784 61.300 -0.054 0.000 1.214 194 I CB 0.176 38.154 38.000 -0.037 0.000 1.018 194 I HN -0.196 nan 8.210 nan 0.000 0.439 195 A N 1.726 124.493 122.820 -0.088 0.000 2.332 195 A HA 0.561 4.887 4.320 0.011 0.000 0.258 195 A C 0.732 178.278 177.584 -0.062 0.000 1.087 195 A CA 0.136 52.126 52.037 -0.079 0.000 0.802 195 A CB 0.288 19.216 19.000 -0.119 0.000 1.042 195 A HN 0.560 nan 8.150 nan 0.000 0.489 196 S N -0.035 115.642 115.700 -0.039 0.000 2.655 196 S HA 0.240 4.716 4.470 0.011 0.000 0.265 196 S C 0.704 175.295 174.600 -0.015 0.000 1.240 196 S CA -0.231 57.956 58.200 -0.022 0.000 0.986 196 S CB 0.679 63.872 63.200 -0.012 0.000 0.985 196 S HN 0.666 nan 8.310 nan 0.000 0.562 197 E N 1.021 121.221 120.200 -0.001 0.000 2.077 197 E HA -0.157 4.199 4.350 0.011 0.000 0.193 197 E C 1.875 178.491 176.600 0.026 0.000 0.989 197 E CA 1.554 57.964 56.400 0.016 0.000 0.800 197 E CB -0.421 29.289 29.700 0.018 0.000 0.746 197 E HN 0.755 nan 8.360 nan 0.000 0.452 198 E N 0.885 121.097 120.200 0.019 0.000 2.085 198 E HA -0.181 4.176 4.350 0.011 0.000 0.194 198 E C 1.981 178.600 176.600 0.031 0.000 0.994 198 E CA 1.270 57.684 56.400 0.023 0.000 0.801 198 E CB -0.211 29.498 29.700 0.015 0.000 0.743 198 E HN 0.374 nan 8.360 nan 0.000 0.453 199 E N 0.314 120.525 120.200 0.019 0.000 2.106 199 E HA -0.091 4.266 4.350 0.011 0.000 0.192 199 E C 2.187 178.812 176.600 0.041 0.000 0.984 199 E CA 0.654 57.067 56.400 0.020 0.000 0.806 199 E CB -0.067 29.629 29.700 -0.006 0.000 0.750 199 E HN 0.138 nan 8.360 nan 0.000 0.458 200 R N 0.829 121.350 120.500 0.035 0.000 2.066 200 R HA -0.059 4.287 4.340 0.011 0.000 0.232 200 R C 2.272 178.719 176.300 0.245 0.000 1.131 200 R CA 0.938 57.111 56.100 0.121 0.000 0.955 200 R CB 0.002 30.352 30.300 0.084 0.000 0.851 200 R HN -0.049 nan 8.270 nan 0.000 0.432 201 K N -0.112 120.376 120.400 0.146 0.000 2.103 201 K HA -0.096 4.231 4.320 0.011 0.000 0.207 201 K C 2.086 178.750 176.600 0.107 0.000 1.048 201 K CA 1.557 57.913 56.287 0.114 0.000 0.930 201 K CB -0.620 31.921 32.500 0.069 0.000 0.716 201 K HN 0.342 nan 8.250 nan 0.000 0.444 202 G N 1.137 109.995 108.800 0.096 0.000 2.418 202 G HA2 -0.245 3.722 3.960 0.011 0.000 0.217 202 G HA3 -0.245 3.722 3.960 0.011 0.000 0.217 202 G C 1.632 176.601 174.900 0.115 0.000 1.158 202 G CA 0.759 45.910 45.100 0.086 0.000 0.771 202 G HN 0.194 nan 8.290 nan 0.000 0.545 203 M N 0.020 119.718 119.600 0.165 0.000 2.175 203 M HA -0.038 4.448 4.480 0.011 0.000 0.264 203 M C 2.657 179.072 176.300 0.192 0.000 1.063 203 M CA 0.786 56.209 55.300 0.205 0.000 1.119 203 M CB -0.204 32.586 32.600 0.317 0.000 1.377 203 M HN 0.121 nan 8.290 nan 0.000 0.415 204 V N 0.286 120.302 119.914 0.171 0.000 2.307 204 V HA -0.212 3.915 4.120 0.011 0.000 0.245 204 V C 2.609 178.767 176.094 0.106 0.000 1.045 204 V CA 1.977 64.321 62.300 0.073 0.000 1.024 204 V CB -1.162 30.660 31.823 -0.001 0.000 0.651 204 V HN 0.503 nan 8.190 nan 0.000 0.449 205 A N -0.051 122.819 122.820 0.083 0.000 1.969 205 A HA -0.055 4.271 4.320 0.011 0.000 0.218 205 A C 2.395 180.020 177.584 0.069 0.000 1.169 205 A CA 1.869 53.939 52.037 0.055 0.000 0.635 205 A CB -0.649 18.376 19.000 0.042 0.000 0.810 205 A HN 0.556 nan 8.150 nan 0.000 0.445 206 A N -1.139 121.743 122.820 0.104 0.000 1.933 206 A HA -0.173 4.153 4.320 0.011 0.000 0.218 206 A C 2.118 179.806 177.584 0.173 0.000 1.175 206 A CA 1.269 53.373 52.037 0.112 0.000 0.628 206 A CB -0.890 18.178 19.000 0.113 0.000 0.814 206 A HN 0.880 nan 8.150 nan 0.000 0.444 207 W N 0.330 121.602 121.300 -0.047 0.000 2.379 207 W HA -0.148 4.518 4.660 0.011 0.000 0.307 207 W C 2.426 178.897 176.519 -0.081 0.000 1.200 207 W CA 1.440 58.740 57.345 -0.075 0.000 1.297 207 W CB -0.158 29.239 29.460 -0.104 0.000 1.140 207 W HN 0.389 nan 8.180 nan 0.000 0.507 208 S N 0.522 116.176 115.700 -0.077 0.000 2.359 208 S HA -0.332 4.144 4.470 0.011 0.000 0.224 208 S C 1.815 176.297 174.600 -0.196 0.000 1.035 208 S CA 2.109 60.165 58.200 -0.240 0.000 1.018 208 S CB -0.548 62.584 63.200 -0.114 0.000 0.876 208 S HN 0.437 nan 8.310 nan 0.000 0.448 209 Q N 1.453 121.201 119.800 -0.086 0.000 2.084 209 Q HA -0.061 4.286 4.340 0.011 0.000 0.202 209 Q C 2.203 178.148 176.000 -0.091 0.000 0.978 209 Q CA 1.895 57.658 55.803 -0.066 0.000 0.844 209 Q CB -0.461 28.267 28.738 -0.016 0.000 0.898 209 Q HN 0.582 nan 8.270 nan 0.000 0.426 210 R N -0.450 120.003 120.500 -0.078 0.000 2.081 210 R HA -0.107 4.240 4.340 0.011 0.000 0.235 210 R C 2.141 178.309 176.300 -0.220 0.000 1.131 210 R CA 1.453 57.501 56.100 -0.087 0.000 0.960 210 R CB -0.339 29.980 30.300 0.031 0.000 0.856 210 R HN 0.398 nan 8.270 nan 0.000 0.436 211 L N 0.634 121.617 121.223 -0.399 0.000 2.191 211 L HA -0.182 4.165 4.340 0.011 0.000 0.212 211 L C 2.477 179.165 176.870 -0.304 0.000 1.103 211 L CA 1.228 55.770 54.840 -0.496 0.000 0.769 211 L CB -0.343 41.298 42.059 -0.698 0.000 0.908 211 L HN 0.351 nan 8.230 nan 0.000 0.438 212 Q N -0.505 119.174 119.800 -0.201 0.000 2.181 212 Q HA -0.182 4.164 4.340 0.011 0.000 0.205 212 Q C 1.406 177.367 176.000 -0.065 0.000 0.980 212 Q CA 1.972 57.712 55.803 -0.105 0.000 0.862 212 Q CB -0.071 28.622 28.738 -0.073 0.000 0.905 212 Q HN 0.583 nan 8.270 nan 0.000 0.429 213 T N -2.886 111.612 114.554 -0.094 0.000 3.252 213 T HA 0.192 4.548 4.350 0.011 0.000 0.286 213 T C 1.085 175.718 174.700 -0.112 0.000 1.013 213 T CA -0.380 61.689 62.100 -0.051 0.000 0.914 213 T CB 0.112 68.965 68.868 -0.025 0.000 1.131 213 T HN 0.030 nan 8.240 nan 0.000 0.529 214 I N 0.810 121.215 120.570 -0.276 0.000 2.264 214 I HA 0.020 4.196 4.170 0.011 0.000 0.248 214 I C 1.420 177.297 176.117 -0.401 0.000 1.111 214 I CA 1.125 62.171 61.300 -0.424 0.000 1.382 214 I CB -0.298 37.282 38.000 -0.700 0.000 1.060 214 I HN 0.468 nan 8.210 nan 0.000 0.418 215 W N 0.477 121.757 121.300 -0.034 0.000 2.699 215 W HA -0.036 4.631 4.660 0.010 0.000 0.249 215 W C 2.083 178.595 176.519 -0.012 0.000 1.280 215 W CA 0.238 57.571 57.345 -0.020 0.000 1.345 215 W CB -0.288 29.158 29.460 -0.023 0.000 1.128 215 W HN -0.008 nan 8.180 nan 0.000 0.642 216 K N 0.277 120.754 120.400 0.129 0.000 2.393 216 K HA 0.051 4.377 4.320 0.011 0.000 0.193 216 K C 0.371 176.998 176.600 0.044 0.000 1.026 216 K CA 0.218 56.556 56.287 0.085 0.000 1.064 216 K CB 0.135 32.671 32.500 0.059 0.000 0.833 216 K HN 0.144 nan 8.250 nan 0.000 0.521 217 E N 1.613 121.821 120.200 0.012 0.000 2.390 217 E HA 0.032 4.389 4.350 0.011 0.000 0.261 217 E C -0.212 176.394 176.600 0.010 0.000 1.076 217 E CA 0.119 56.517 56.400 -0.004 0.000 0.905 217 E CB 0.701 30.377 29.700 -0.040 0.000 0.984 217 E HN 0.027 nan 8.360 nan 0.000 0.427 218 E N 2.407 122.610 120.200 0.004 0.000 2.202 218 E HA 0.306 4.662 4.350 0.011 0.000 0.272 218 E C -2.118 174.468 176.600 -0.023 0.000 0.951 218 E CA -2.052 54.349 56.400 0.003 0.000 0.813 218 E CB 0.985 30.689 29.700 0.007 0.000 1.151 218 E HN 0.338 nan 8.360 nan 0.000 0.398 219 P HA 0.187 nan 4.420 nan 0.000 0.274 219 P C 0.305 177.525 177.300 -0.135 0.000 1.246 219 P CA -0.315 62.737 63.100 -0.080 0.000 0.795 219 P CB 0.600 32.261 31.700 -0.066 0.000 1.006 220 I N -1.830 118.588 120.570 -0.254 0.000 2.886 220 I HA 0.402 4.578 4.170 0.011 0.000 0.299 220 I C -2.166 173.731 176.117 -0.368 0.000 1.044 220 I CA -2.648 58.403 61.300 -0.415 0.000 1.310 220 I CB 0.190 37.624 38.000 -0.943 0.000 1.441 220 I HN 0.110 nan 8.210 nan 0.000 0.578 221 P HA 0.128 nan 4.420 nan 0.000 0.283 221 P C -0.590 176.621 177.300 -0.147 0.000 1.412 221 P CA -0.304 62.726 63.100 -0.118 0.000 0.912 221 P CB 0.679 32.414 31.700 0.057 0.000 1.132 222 C N 5.437 124.653 119.300 -0.140 0.000 2.645 222 C HA 0.282 4.748 4.460 0.011 0.000 0.451 222 C C 0.921 176.136 174.990 0.375 0.000 1.018 222 C CA 0.358 59.413 59.018 0.063 0.000 1.180 222 C CB -2.356 25.350 27.740 -0.056 0.000 1.563 222 C HN 0.694 nan 8.230 nan 0.000 0.551 223 T N 0.232 115.063 114.554 0.461 0.000 2.864 223 T HA 0.635 4.991 4.350 0.011 0.000 0.289 223 T C 0.985 176.033 174.700 0.580 0.000 1.082 223 T CA -0.042 62.330 62.100 0.453 0.000 1.009 223 T CB 1.502 70.578 68.868 0.347 0.000 1.234 223 T HN 0.378 nan 8.240 nan 0.000 0.526 224 A N 0.038 123.091 122.820 0.388 0.000 1.933 224 A HA -0.133 4.194 4.320 0.011 0.000 0.218 224 A C 2.181 179.908 177.584 0.239 0.000 1.175 224 A CA 1.943 54.093 52.037 0.187 0.000 0.628 224 A CB -1.519 17.549 19.000 0.115 0.000 0.814 224 A HN 1.056 nan 8.150 nan 0.000 0.444 225 H N -2.537 116.655 119.070 0.203 0.000 2.321 225 H HA -0.218 4.345 4.556 0.010 0.000 0.300 225 H C 2.050 177.460 175.328 0.136 0.000 1.087 225 H CA 2.112 58.254 56.048 0.155 0.000 1.319 225 H CB -0.364 29.479 29.762 0.134 0.000 1.379 225 H HN 0.694 nan 8.280 nan 0.000 0.501 226 W N 1.531 122.815 121.300 -0.026 0.000 2.338 226 W HA -0.212 4.453 4.660 0.009 0.000 0.304 226 W C 2.288 178.627 176.519 -0.300 0.000 1.212 226 W CA 2.307 59.558 57.345 -0.157 0.000 1.264 226 W CB -0.436 28.981 29.460 -0.072 0.000 1.142 226 W HN 0.356 nan 8.180 nan 0.000 0.512 227 H N -2.349 116.674 119.070 -0.079 0.000 2.372 227 H HA -0.000 4.563 4.556 0.012 0.000 0.301 227 H C 1.359 176.243 175.328 -0.740 0.000 1.065 227 H CA 2.317 58.056 56.048 -0.515 0.000 1.364 227 H CB -0.480 28.805 29.762 -0.796 0.000 1.406 227 H HN 0.114 nan 8.280 nan 0.000 0.521 228 F N -1.088 118.896 119.950 0.058 0.000 2.724 228 F HA 0.345 4.878 4.527 0.010 0.000 0.306 228 F C 1.646 177.416 175.800 -0.051 0.000 1.100 228 F CA 0.462 58.483 58.000 0.034 0.000 1.255 228 F CB 0.167 39.084 39.000 -0.139 0.000 1.072 228 F HN 0.287 nan 8.300 nan 0.000 0.589 229 G N 0.638 109.369 108.800 -0.116 0.000 2.601 229 G HA2 -0.126 3.841 3.960 0.011 0.000 0.252 229 G HA3 -0.126 3.841 3.960 0.011 0.000 0.252 229 G C -0.216 174.708 174.900 0.039 0.000 1.294 229 G CA -0.058 44.888 45.100 -0.256 0.000 0.912 229 G HN 0.419 nan 8.290 nan 0.000 0.574 230 Q N 0.000 119.855 119.800 0.092 0.000 2.315 230 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 230 Q CA 0.000 55.883 55.803 0.134 0.000 1.022 230 Q CB 0.000 28.786 28.738 0.081 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481