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 2qwx_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 0.000 177.411 177.584 -0.289 0.000 1.274 1 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 2 G N -0.430 108.246 108.800 -0.206 0.000 2.168 2 G HA2 -0.157 3.811 3.960 0.012 0.000 0.257 2 G HA3 -0.157 3.811 3.960 0.012 0.000 0.257 2 G C -0.004 174.731 174.900 -0.275 0.000 0.997 2 G CA 1.122 46.100 45.100 -0.203 0.000 0.708 2 G HN 0.846 nan 8.290 nan 0.000 0.520 3 K N -0.401 119.807 120.400 -0.320 0.000 2.502 3 K HA 0.517 4.844 4.320 0.012 0.000 0.257 3 K C -0.326 176.201 176.600 -0.122 0.000 0.938 3 K CA -0.754 55.319 56.287 -0.357 0.000 0.819 3 K CB 1.966 33.895 32.500 -0.950 0.000 1.333 3 K HN 0.187 nan 8.250 nan 0.000 0.434 4 K N 1.208 121.602 120.400 -0.009 0.000 2.182 4 K HA 0.579 4.907 4.320 0.012 0.000 0.262 4 K C -0.727 175.972 176.600 0.165 0.000 0.957 4 K CA -0.845 55.484 56.287 0.069 0.000 0.842 4 K CB 1.911 34.447 32.500 0.061 0.000 1.099 4 K HN 0.200 nan 8.250 nan 0.000 0.438 5 V N 3.739 123.742 119.914 0.147 0.000 2.656 5 V HA 0.383 4.511 4.120 0.012 0.000 0.307 5 V C -1.105 175.029 176.094 0.067 0.000 1.051 5 V CA -1.048 61.337 62.300 0.141 0.000 0.893 5 V CB 1.754 33.661 31.823 0.140 0.000 0.999 5 V HN 0.553 nan 8.190 nan 0.000 0.426 6 L N 6.022 127.266 121.223 0.034 0.000 2.333 6 L HA 0.686 5.034 4.340 0.012 0.000 0.280 6 L C -0.760 176.038 176.870 -0.120 0.000 1.004 6 L CA 0.076 54.906 54.840 -0.017 0.000 0.820 6 L CB 1.291 43.360 42.059 0.016 0.000 1.247 6 L HN 0.569 nan 8.230 nan 0.000 0.416 7 I N 5.988 126.486 120.570 -0.119 0.000 2.330 7 I HA 0.348 4.525 4.170 0.012 0.000 0.289 7 I C -0.685 175.305 176.117 -0.212 0.000 1.001 7 I CA -0.849 60.356 61.300 -0.159 0.000 1.193 7 I CB 1.725 39.684 38.000 -0.069 0.000 1.345 7 I HN 0.272 nan 8.210 nan 0.000 0.461 8 V N 7.325 126.993 119.914 -0.409 0.000 2.348 8 V HA 0.195 4.323 4.120 0.012 0.000 0.270 8 V C -0.690 175.303 176.094 -0.168 0.000 1.037 8 V CA -0.586 61.432 62.300 -0.471 0.000 0.872 8 V CB 0.791 32.012 31.823 -1.004 0.000 1.002 8 V HN 0.477 nan 8.190 nan 0.000 0.464 9 Y N 4.496 124.680 120.300 -0.193 0.000 2.335 9 Y HA 0.716 5.274 4.550 0.013 0.000 0.338 9 Y C 0.059 175.950 175.900 -0.015 0.000 0.977 9 Y CA -1.119 56.949 58.100 -0.054 0.000 1.114 9 Y CB 1.752 40.201 38.460 -0.018 0.000 1.182 9 Y HN 0.593 nan 8.280 nan 0.000 0.463 10 A N 6.660 129.238 122.820 -0.404 0.000 2.978 10 A HA 0.419 4.746 4.320 0.012 0.000 0.341 10 A C -1.528 175.950 177.584 -0.177 0.000 1.105 10 A CA -0.319 51.524 52.037 -0.324 0.000 0.819 10 A CB -0.242 18.607 19.000 -0.250 0.000 1.080 10 A HN 0.836 nan 8.150 nan 0.000 0.476 11 H N 0.522 119.305 119.070 -0.479 0.000 2.974 11 H HA 0.278 4.841 4.556 0.013 0.000 0.366 11 H C -0.055 175.118 175.328 -0.258 0.000 1.155 11 H CA -0.254 55.623 56.048 -0.286 0.000 1.186 11 H CB 1.967 31.570 29.762 -0.265 0.000 1.799 11 H HN 0.473 nan 8.280 nan 0.000 0.541 12 Q N 1.277 120.780 119.800 -0.496 0.000 2.311 12 Q HA -0.010 4.338 4.340 0.012 0.000 0.203 12 Q C -0.068 175.954 176.000 0.036 0.000 0.954 12 Q CA 0.742 56.306 55.803 -0.400 0.000 0.885 12 Q CB 0.487 28.878 28.738 -0.579 0.000 0.963 12 Q HN 0.336 nan 8.270 nan 0.000 0.471 13 E N 0.111 120.511 120.200 0.333 0.000 2.145 13 E HA 0.202 4.559 4.350 0.012 0.000 0.262 13 E C -2.196 174.511 176.600 0.178 0.000 0.883 13 E CA -2.707 53.826 56.400 0.221 0.000 0.748 13 E CB 1.248 31.073 29.700 0.209 0.000 1.140 13 E HN -0.192 nan 8.360 nan 0.000 0.417 14 P HA -0.130 nan 4.420 nan 0.000 0.218 14 P C 0.044 177.368 177.300 0.039 0.000 1.148 14 P CA 1.302 64.465 63.100 0.105 0.000 0.822 14 P CB 0.260 32.005 31.700 0.076 0.000 0.784 15 K N -0.253 120.166 120.400 0.032 0.000 2.487 15 K HA 0.082 4.410 4.320 0.012 0.000 0.192 15 K C 0.953 177.550 176.600 -0.004 0.000 1.027 15 K CA 0.034 56.328 56.287 0.012 0.000 1.054 15 K CB -0.183 32.331 32.500 0.023 0.000 0.824 15 K HN 0.254 nan 8.250 nan 0.000 0.510 16 S N -0.307 115.360 115.700 -0.055 0.000 2.608 16 S HA 0.055 4.533 4.470 0.012 0.000 0.261 16 S C 0.907 175.467 174.600 -0.068 0.000 1.314 16 S CA -0.742 57.380 58.200 -0.129 0.000 0.992 16 S CB 0.423 63.281 63.200 -0.570 0.000 0.935 16 S HN 0.194 nan 8.310 nan 0.000 0.564 17 F N 1.606 121.455 119.950 -0.169 0.000 2.134 17 F HA -0.087 4.447 4.527 0.012 0.000 0.299 17 F C 2.252 177.978 175.800 -0.123 0.000 1.097 17 F CA 1.835 59.767 58.000 -0.114 0.000 1.264 17 F CB -0.630 38.315 39.000 -0.091 0.000 1.001 17 F HN 0.638 nan 8.300 nan 0.000 0.479 18 N N 0.337 118.973 118.700 -0.108 0.000 2.120 18 N HA -0.158 4.590 4.740 0.012 0.000 0.188 18 N C 2.105 177.624 175.510 0.015 0.000 1.024 18 N CA 1.375 54.382 53.050 -0.072 0.000 0.852 18 N CB -0.810 37.686 38.487 0.015 0.000 1.003 18 N HN 0.464 nan 8.380 nan 0.000 0.424 19 G N 0.326 109.119 108.800 -0.012 0.000 2.422 19 G HA2 -0.194 3.773 3.960 0.012 0.000 0.218 19 G HA3 -0.194 3.773 3.960 0.012 0.000 0.218 19 G C 1.756 176.566 174.900 -0.149 0.000 1.146 19 G CA 0.808 45.889 45.100 -0.031 0.000 0.769 19 G HN 0.250 nan 8.290 nan 0.000 0.547 20 S N 0.403 115.997 115.700 -0.176 0.000 2.383 20 S HA 0.016 4.493 4.470 0.012 0.000 0.227 20 S C 2.288 176.765 174.600 -0.204 0.000 1.026 20 S CA 0.703 58.786 58.200 -0.195 0.000 0.981 20 S CB -0.209 62.853 63.200 -0.229 0.000 0.818 20 S HN 0.313 nan 8.310 nan 0.000 0.472 21 L N 1.399 122.450 121.223 -0.286 0.000 2.056 21 L HA -0.090 4.258 4.340 0.012 0.000 0.207 21 L C 2.726 179.634 176.870 0.063 0.000 1.078 21 L CA 1.107 55.866 54.840 -0.135 0.000 0.749 21 L CB -0.461 41.376 42.059 -0.370 0.000 0.901 21 L HN 0.228 nan 8.230 nan 0.000 0.433 22 K N 0.535 120.895 120.400 -0.067 0.000 2.057 22 K HA -0.169 4.159 4.320 0.012 0.000 0.207 22 K C 1.749 178.271 176.600 -0.130 0.000 1.049 22 K CA 1.481 57.695 56.287 -0.122 0.000 0.931 22 K CB -0.129 32.082 32.500 -0.483 0.000 0.714 22 K HN 0.320 nan 8.250 nan 0.000 0.440 23 N N 1.149 119.757 118.700 -0.154 0.000 2.188 23 N HA -0.135 4.613 4.740 0.012 0.000 0.184 23 N C 1.894 177.350 175.510 -0.090 0.000 1.018 23 N CA 1.531 54.506 53.050 -0.125 0.000 0.858 23 N CB -0.410 38.007 38.487 -0.117 0.000 0.989 23 N HN 0.265 nan 8.380 nan 0.000 0.426 24 V N -0.951 118.922 119.914 -0.068 0.000 2.515 24 V HA 0.046 4.174 4.120 0.012 0.000 0.250 24 V C 2.231 178.237 176.094 -0.147 0.000 1.058 24 V CA 1.599 63.849 62.300 -0.083 0.000 1.064 24 V CB -1.045 30.745 31.823 -0.055 0.000 0.675 24 V HN 0.167 nan 8.190 nan 0.000 0.461 25 A N 0.459 123.206 122.820 -0.122 0.000 1.898 25 A HA -0.043 4.284 4.320 0.012 0.000 0.216 25 A C 2.375 179.873 177.584 -0.143 0.000 1.181 25 A CA 2.065 53.976 52.037 -0.210 0.000 0.620 25 A CB -0.840 18.131 19.000 -0.049 0.000 0.819 25 A HN 0.456 nan 8.150 nan 0.000 0.442 26 V N 0.735 120.591 119.914 -0.097 0.000 2.295 26 V HA -0.245 3.882 4.120 0.012 0.000 0.246 26 V C 2.196 178.245 176.094 -0.074 0.000 1.049 26 V CA 2.315 64.568 62.300 -0.078 0.000 1.024 26 V CB -0.833 30.943 31.823 -0.079 0.000 0.648 26 V HN 0.497 nan 8.190 nan 0.000 0.447 27 D N -0.265 120.085 120.400 -0.083 0.000 2.104 27 D HA -0.190 4.458 4.640 0.012 0.000 0.194 27 D C 2.205 178.459 176.300 -0.075 0.000 0.994 27 D CA 1.664 55.622 54.000 -0.071 0.000 0.830 27 D CB -0.173 40.584 40.800 -0.070 0.000 0.959 27 D HN 0.497 nan 8.370 nan 0.000 0.452 28 E N 0.582 120.716 120.200 -0.110 0.000 2.072 28 E HA -0.052 4.305 4.350 0.012 0.000 0.190 28 E C 2.219 178.772 176.600 -0.078 0.000 0.982 28 E CA 0.645 56.978 56.400 -0.113 0.000 0.803 28 E CB -0.413 29.174 29.700 -0.189 0.000 0.755 28 E HN 0.230 nan 8.360 nan 0.000 0.453 29 L N 0.080 121.255 121.223 -0.080 0.000 2.093 29 L HA -0.113 4.235 4.340 0.012 0.000 0.208 29 L C 2.491 179.368 176.870 0.012 0.000 1.085 29 L CA 1.252 56.089 54.840 -0.004 0.000 0.755 29 L CB -0.353 41.709 42.059 0.005 0.000 0.904 29 L HN 0.077 nan 8.230 nan 0.000 0.435 30 S N -0.548 115.143 115.700 -0.015 0.000 2.368 30 S HA -0.178 4.299 4.470 0.012 0.000 0.224 30 S C 2.055 176.647 174.600 -0.013 0.000 1.029 30 S CA 1.028 59.221 58.200 -0.012 0.000 0.988 30 S CB -0.275 62.912 63.200 -0.022 0.000 0.838 30 S HN 0.344 nan 8.310 nan 0.000 0.462 31 R N 1.276 121.763 120.500 -0.021 0.000 2.105 31 R HA -0.108 4.239 4.340 0.012 0.000 0.239 31 R C 1.997 178.291 176.300 -0.011 0.000 1.135 31 R CA 1.442 57.531 56.100 -0.020 0.000 0.967 31 R CB -0.222 30.061 30.300 -0.028 0.000 0.861 31 R HN 0.470 nan 8.270 nan 0.000 0.442 32 Q N -1.203 118.598 119.800 0.002 0.000 2.436 32 Q HA 0.013 4.360 4.340 0.012 0.000 0.209 32 Q C 0.880 176.878 176.000 -0.004 0.000 0.965 32 Q CA 0.798 56.610 55.803 0.016 0.000 0.910 32 Q CB 0.456 29.236 28.738 0.070 0.000 0.980 32 Q HN 0.716 nan 8.270 nan 0.000 0.491 33 G N -0.188 108.607 108.800 -0.008 0.000 2.159 33 G HA2 -0.249 3.719 3.960 0.012 0.000 0.227 33 G HA3 -0.249 3.719 3.960 0.012 0.000 0.227 33 G C 0.197 175.079 174.900 -0.030 0.000 0.986 33 G CA -0.181 44.905 45.100 -0.024 0.000 0.651 33 G HN 0.350 nan 8.290 nan 0.000 0.523 34 C N 1.127 120.423 119.300 -0.006 0.000 2.656 34 C HA 0.627 5.095 4.460 0.012 0.000 0.391 34 C C 1.266 176.260 174.990 0.008 0.000 1.300 34 C CA 0.233 59.251 59.018 -0.001 0.000 2.302 34 C CB 0.763 28.561 27.740 0.097 0.000 2.655 34 C HN 0.507 nan 8.230 nan 0.000 0.656 35 T N 1.978 116.537 114.554 0.007 0.000 2.806 35 T HA 0.494 4.852 4.350 0.012 0.000 0.290 35 T C -0.312 174.409 174.700 0.035 0.000 0.966 35 T CA -0.123 61.985 62.100 0.014 0.000 1.060 35 T CB 0.587 69.460 68.868 0.009 0.000 0.927 35 T HN 0.479 nan 8.240 nan 0.000 0.485 36 V N 3.599 123.528 119.914 0.025 0.000 2.709 36 V HA 0.629 4.757 4.120 0.012 0.000 0.308 36 V C -0.061 176.043 176.094 0.016 0.000 1.062 36 V CA -0.806 61.509 62.300 0.024 0.000 0.901 36 V CB 2.390 34.218 31.823 0.008 0.000 1.003 36 V HN 0.949 nan 8.190 nan 0.000 0.425 37 T N 3.207 117.772 114.554 0.017 0.000 2.893 37 T HA 0.679 5.036 4.350 0.012 0.000 0.293 37 T C -0.847 173.853 174.700 0.000 0.000 1.027 37 T CA -0.510 61.601 62.100 0.018 0.000 0.988 37 T CB 2.002 70.894 68.868 0.039 0.000 1.043 37 T HN 0.372 nan 8.240 nan 0.000 0.461 38 V N 2.230 122.144 119.914 -0.001 0.000 2.487 38 V HA 0.493 4.620 4.120 0.012 0.000 0.298 38 V C -0.109 175.996 176.094 0.018 0.000 1.028 38 V CA -0.779 61.513 62.300 -0.013 0.000 0.860 38 V CB 2.058 33.858 31.823 -0.038 0.000 0.991 38 V HN 0.954 nan 8.190 nan 0.000 0.427 39 S N 3.065 118.766 115.700 0.001 0.000 2.434 39 S HA 0.212 4.689 4.470 0.012 0.000 0.318 39 S C -0.247 174.382 174.600 0.047 0.000 1.062 39 S CA -0.344 57.868 58.200 0.020 0.000 1.116 39 S CB 0.219 63.403 63.200 -0.028 0.000 0.977 39 S HN 0.822 nan 8.310 nan 0.000 0.480 40 D N 4.161 124.640 120.400 0.133 0.000 2.468 40 D HA 0.175 4.823 4.640 0.012 0.000 0.218 40 D C 1.187 177.579 176.300 0.154 0.000 1.155 40 D CA -0.346 53.811 54.000 0.260 0.000 0.924 40 D CB 0.180 41.154 40.800 0.290 0.000 1.029 40 D HN 0.397 nan 8.370 nan 0.000 0.515 41 L N 2.856 124.092 121.223 0.021 0.000 2.012 41 L HA -0.253 4.094 4.340 0.012 0.000 0.210 41 L C 1.657 178.538 176.870 0.019 0.000 1.073 41 L CA 1.173 55.988 54.840 -0.043 0.000 0.748 41 L CB -0.554 41.345 42.059 -0.267 0.000 0.891 41 L HN 0.444 nan 8.230 nan 0.000 0.431 42 Y N -0.153 120.177 120.300 0.050 0.000 2.242 42 Y HA -0.150 4.408 4.550 0.013 0.000 0.291 42 Y C 2.641 178.598 175.900 0.094 0.000 1.137 42 Y CA 1.042 59.180 58.100 0.062 0.000 1.181 42 Y CB -0.604 37.864 38.460 0.013 0.000 0.989 42 Y HN 0.115 nan 8.280 nan 0.000 0.527 43 A N -0.372 122.607 122.820 0.264 0.000 2.015 43 A HA -0.152 4.176 4.320 0.012 0.000 0.219 43 A C 2.020 179.703 177.584 0.165 0.000 1.163 43 A CA 1.465 53.620 52.037 0.196 0.000 0.646 43 A CB -0.692 18.418 19.000 0.184 0.000 0.806 43 A HN 0.463 nan 8.150 nan 0.000 0.448 44 M N -1.226 118.481 119.600 0.177 0.000 2.618 44 M HA 0.059 4.547 4.480 0.012 0.000 0.240 44 M C 0.744 177.145 176.300 0.168 0.000 1.123 44 M CA 0.362 55.767 55.300 0.176 0.000 1.060 44 M CB -0.098 32.639 32.600 0.228 0.000 1.535 44 M HN 0.462 nan 8.290 nan 0.000 0.507 45 N N 0.922 119.721 118.700 0.166 0.000 2.721 45 N HA -0.247 4.500 4.740 0.012 0.000 0.249 45 N C -0.639 174.940 175.510 0.114 0.000 1.072 45 N CA 0.161 53.290 53.050 0.133 0.000 0.710 45 N CB -1.402 37.140 38.487 0.092 0.000 0.993 45 N HN 0.345 nan 8.380 nan 0.000 0.547 46 F N 1.073 121.040 119.950 0.029 0.000 2.623 46 F HA 0.052 4.586 4.527 0.011 0.000 0.383 46 F C 1.027 176.841 175.800 0.023 0.000 1.077 46 F CA 0.056 58.078 58.000 0.037 0.000 1.268 46 F CB 0.441 39.473 39.000 0.053 0.000 1.053 46 F HN 0.238 nan 8.300 nan 0.000 0.571 47 E N 8.289 128.073 120.200 -0.694 0.000 2.217 47 E HA 0.216 4.573 4.350 0.012 0.000 0.279 47 E C -2.298 174.096 176.600 -0.343 0.000 1.068 47 E CA -1.902 54.248 56.400 -0.417 0.000 0.882 47 E CB 1.086 30.557 29.700 -0.382 0.000 1.039 47 E HN 0.306 nan 8.360 nan 0.000 0.418 48 P HA 0.115 nan 4.420 nan 0.000 0.245 48 P C -0.586 176.713 177.300 -0.001 0.000 1.199 48 P CA 0.154 63.288 63.100 0.057 0.000 0.807 48 P CB 0.450 32.198 31.700 0.079 0.000 1.002 49 R N 0.827 121.298 120.500 -0.049 0.000 2.389 49 R HA 0.518 4.865 4.340 0.012 0.000 0.295 49 R C 0.173 176.407 176.300 -0.109 0.000 1.075 49 R CA -0.423 55.635 56.100 -0.069 0.000 1.005 49 R CB 0.519 30.785 30.300 -0.057 0.000 0.987 49 R HN -0.024 nan 8.270 nan 0.000 0.452 50 A N 2.913 125.600 122.820 -0.222 0.000 2.415 50 A HA 0.282 4.609 4.320 0.012 0.000 0.309 50 A C 0.290 177.703 177.584 -0.284 0.000 1.356 50 A CA -0.242 51.476 52.037 -0.531 0.000 0.998 50 A CB -0.031 18.318 19.000 -1.084 0.000 1.145 50 A HN 0.798 nan 8.150 nan 0.000 0.545 51 T N -1.359 113.233 114.554 0.065 0.000 2.864 51 T HA 0.477 4.835 4.350 0.012 0.000 0.289 51 T C 0.460 175.277 174.700 0.195 0.000 1.082 51 T CA 0.070 62.233 62.100 0.107 0.000 1.009 51 T CB 1.323 70.175 68.868 -0.027 0.000 1.234 51 T HN 0.409 nan 8.240 nan 0.000 0.526 52 D N -0.187 120.073 120.400 -0.232 0.000 2.350 52 D HA -0.050 4.598 4.640 0.012 0.000 0.216 52 D C 1.308 177.554 176.300 -0.091 0.000 0.968 52 D CA 0.522 54.293 54.000 -0.382 0.000 0.894 52 D CB -0.143 40.110 40.800 -0.913 0.000 0.909 52 D HN 0.369 nan 8.370 nan 0.000 0.520 53 K N 0.357 120.729 120.400 -0.047 0.000 2.504 53 K HA -0.038 4.289 4.320 0.012 0.000 0.195 53 K C 0.603 177.217 176.600 0.023 0.000 1.036 53 K CA 0.443 56.718 56.287 -0.020 0.000 0.984 53 K CB -0.031 32.450 32.500 -0.032 0.000 0.788 53 K HN 0.248 nan 8.250 nan 0.000 0.488 54 D N 0.258 120.712 120.400 0.091 0.000 2.363 54 D HA 0.025 4.672 4.640 0.012 0.000 0.220 54 D C -0.026 176.307 176.300 0.056 0.000 0.994 54 D CA 0.402 54.461 54.000 0.098 0.000 0.890 54 D CB 0.159 41.090 40.800 0.219 0.000 0.906 54 D HN 0.118 nan 8.370 nan 0.000 0.530 55 I N -0.039 120.566 120.570 0.058 0.000 2.436 55 I HA 0.105 4.283 4.170 0.012 0.000 0.289 55 I C 1.271 177.401 176.117 0.022 0.000 1.010 55 I CA -0.278 61.045 61.300 0.039 0.000 1.098 55 I CB 2.200 40.244 38.000 0.074 0.000 1.266 55 I HN -0.267 nan 8.210 nan 0.000 0.434 56 T N 0.530 115.087 114.554 0.006 0.000 3.022 56 T HA 0.317 4.674 4.350 0.012 0.000 0.250 56 T C 0.847 175.545 174.700 -0.003 0.000 1.060 56 T CA 0.152 62.251 62.100 -0.002 0.000 1.013 56 T CB 0.048 68.910 68.868 -0.009 0.000 0.982 56 T HN 0.602 nan 8.240 nan 0.000 0.508 57 G N 1.069 109.868 108.800 -0.002 0.000 2.532 57 G HA2 0.485 4.453 3.960 0.012 0.000 0.291 57 G HA3 0.485 4.453 3.960 0.012 0.000 0.291 57 G C -0.530 174.372 174.900 0.004 0.000 1.349 57 G CA -0.662 44.435 45.100 -0.005 0.000 1.038 57 G HN 0.243 nan 8.290 nan 0.000 0.518 58 T N 1.011 115.565 114.554 -0.000 0.000 2.867 58 T HA 0.193 4.550 4.350 0.012 0.000 0.297 58 T C 0.653 175.362 174.700 0.015 0.000 0.989 58 T CA 0.183 62.287 62.100 0.006 0.000 1.159 58 T CB 0.199 69.066 68.868 -0.001 0.000 0.928 58 T HN 0.212 nan 8.240 nan 0.000 0.538 59 L N 2.917 124.160 121.223 0.034 0.000 2.452 59 L HA 0.143 4.491 4.340 0.012 0.000 0.267 59 L C 1.948 178.834 176.870 0.027 0.000 1.188 59 L CA -0.465 54.406 54.840 0.053 0.000 0.821 59 L CB 0.655 42.779 42.059 0.108 0.000 1.102 59 L HN 0.821 nan 8.230 nan 0.000 0.470 60 S N 0.273 115.980 115.700 0.010 0.000 2.428 60 S HA -0.069 4.409 4.470 0.012 0.000 0.230 60 S C 0.778 175.380 174.600 0.004 0.000 1.014 60 S CA 0.472 58.668 58.200 -0.006 0.000 0.957 60 S CB -0.128 63.055 63.200 -0.029 0.000 0.784 60 S HN 0.743 nan 8.310 nan 0.000 0.499 61 N N 1.492 120.204 118.700 0.019 0.000 2.675 61 N HA 0.306 5.053 4.740 0.012 0.000 0.254 61 N C -2.570 172.979 175.510 0.065 0.000 1.224 61 N CA -1.880 51.187 53.050 0.028 0.000 0.777 61 N CB 1.617 40.111 38.487 0.012 0.000 1.256 61 N HN 0.015 nan 8.380 nan 0.000 0.531 62 P HA -0.022 nan 4.420 nan 0.000 0.234 62 P C 0.400 177.745 177.300 0.075 0.000 1.167 62 P CA 0.817 63.965 63.100 0.079 0.000 0.763 62 P CB 0.741 32.471 31.700 0.049 0.000 0.835 63 E N -0.232 120.005 120.200 0.062 0.000 2.190 63 E HA 0.079 4.437 4.350 0.012 0.000 0.191 63 E C 0.507 177.150 176.600 0.071 0.000 0.978 63 E CA 0.594 57.027 56.400 0.054 0.000 0.839 63 E CB 0.363 30.085 29.700 0.037 0.000 0.787 63 E HN 0.147 nan 8.360 nan 0.000 0.473 64 V N 2.229 122.193 119.914 0.083 0.000 2.462 64 V HA 0.179 4.306 4.120 0.012 0.000 0.288 64 V C -0.888 175.280 176.094 0.123 0.000 1.020 64 V CA -0.836 61.520 62.300 0.093 0.000 0.857 64 V CB 1.155 33.008 31.823 0.051 0.000 1.013 64 V HN 0.027 nan 8.190 nan 0.000 0.431 65 F N 5.268 125.235 119.950 0.029 0.000 2.472 65 F HA 0.429 4.957 4.527 0.002 0.000 0.364 65 F C 0.492 176.327 175.800 0.057 0.000 1.090 65 F CA 0.233 58.258 58.000 0.041 0.000 1.188 65 F CB 0.512 39.542 39.000 0.050 0.000 1.105 65 F HN 0.539 nan 8.300 nan 0.000 0.536 66 N N 6.134 124.439 118.700 -0.658 0.000 2.524 66 N HA 0.009 4.757 4.740 0.012 0.000 0.261 66 N C 0.394 175.474 175.510 -0.718 0.000 0.998 66 N CA -0.367 52.405 53.050 -0.464 0.000 0.915 66 N CB 0.484 38.843 38.487 -0.213 0.000 1.187 66 N HN 0.793 nan 8.380 nan 0.000 0.507 67 Y N 3.728 123.606 120.300 -0.703 0.000 2.114 67 Y HA -0.119 4.435 4.550 0.007 0.000 0.282 67 Y C 2.018 177.795 175.900 -0.204 0.000 1.165 67 Y CA 2.646 60.478 58.100 -0.448 0.000 1.148 67 Y CB -0.252 38.171 38.460 -0.062 0.000 0.972 67 Y HN 0.637 nan 8.280 nan 0.000 0.504 68 G N -0.885 107.886 108.800 -0.049 0.000 2.421 68 G HA2 -0.248 3.719 3.960 0.012 0.000 0.216 68 G HA3 -0.248 3.719 3.960 0.012 0.000 0.216 68 G C 1.751 176.603 174.900 -0.080 0.000 1.171 68 G CA 1.385 46.467 45.100 -0.031 0.000 0.775 68 G HN 0.360 nan 8.290 nan 0.000 0.543 69 V N 0.757 120.611 119.914 -0.100 0.000 2.295 69 V HA -0.120 4.007 4.120 0.012 0.000 0.246 69 V C 2.844 178.876 176.094 -0.104 0.000 1.049 69 V CA 2.012 64.276 62.300 -0.059 0.000 1.024 69 V CB -0.280 31.495 31.823 -0.079 0.000 0.648 69 V HN 0.317 nan 8.190 nan 0.000 0.447 70 E N 0.496 120.559 120.200 -0.227 0.000 2.106 70 E HA -0.160 4.197 4.350 0.012 0.000 0.192 70 E C 2.398 178.902 176.600 -0.161 0.000 0.984 70 E CA 1.875 58.164 56.400 -0.184 0.000 0.806 70 E CB -0.609 28.971 29.700 -0.200 0.000 0.750 70 E HN 0.823 nan 8.360 nan 0.000 0.458 71 T N -2.009 112.380 114.554 -0.275 0.000 2.985 71 T HA -0.121 4.236 4.350 0.012 0.000 0.266 71 T C 1.910 176.601 174.700 -0.015 0.000 1.076 71 T CA 1.278 63.248 62.100 -0.217 0.000 1.135 71 T CB -0.417 68.193 68.868 -0.429 0.000 0.890 71 T HN 0.334 nan 8.240 nan 0.000 0.480 72 H N 0.818 119.816 119.070 -0.121 0.000 2.326 72 H HA -0.059 4.503 4.556 0.011 0.000 0.301 72 H C 2.221 177.550 175.328 0.002 0.000 1.081 72 H CA 1.399 57.409 56.048 -0.063 0.000 1.334 72 H CB 0.117 29.825 29.762 -0.090 0.000 1.385 72 H HN 0.288 nan 8.280 nan 0.000 0.504 73 E N 0.610 120.756 120.200 -0.089 0.000 2.110 73 E HA -0.081 4.276 4.350 0.012 0.000 0.193 73 E C 2.231 178.789 176.600 -0.070 0.000 0.988 73 E CA 1.058 57.369 56.400 -0.149 0.000 0.804 73 E CB -0.322 29.306 29.700 -0.119 0.000 0.745 73 E HN 0.549 nan 8.360 nan 0.000 0.458 74 A N -0.247 122.555 122.820 -0.029 0.000 1.930 74 A HA -0.196 4.131 4.320 0.012 0.000 0.217 74 A C 2.146 179.728 177.584 -0.002 0.000 1.175 74 A CA 1.437 53.462 52.037 -0.020 0.000 0.627 74 A CB -0.828 18.163 19.000 -0.015 0.000 0.815 74 A HN 0.413 nan 8.150 nan 0.000 0.443 75 Y N 0.877 121.150 120.300 -0.045 0.000 2.145 75 Y HA -0.198 4.359 4.550 0.012 0.000 0.286 75 Y C 2.193 178.082 175.900 -0.019 0.000 1.145 75 Y CA 2.290 60.379 58.100 -0.019 0.000 1.148 75 Y CB -0.223 38.253 38.460 0.028 0.000 0.981 75 Y HN 0.253 nan 8.280 nan 0.000 0.507 76 K N -0.595 119.769 120.400 -0.061 0.000 2.148 76 K HA -0.159 4.168 4.320 0.012 0.000 0.204 76 K C 1.825 178.321 176.600 -0.174 0.000 1.050 76 K CA 1.305 57.507 56.287 -0.142 0.000 0.942 76 K CB -0.059 32.392 32.500 -0.082 0.000 0.724 76 K HN 0.371 nan 8.250 nan 0.000 0.446 77 Q N 0.205 119.922 119.800 -0.138 0.000 2.408 77 Q HA 0.084 4.431 4.340 0.012 0.000 0.205 77 Q C -0.280 175.648 176.000 -0.121 0.000 0.919 77 Q CA 0.218 55.954 55.803 -0.112 0.000 0.932 77 Q CB 0.541 29.232 28.738 -0.079 0.000 1.058 77 Q HN 0.222 nan 8.270 nan 0.000 0.517 78 R N 0.260 120.662 120.500 -0.163 0.000 3.322 78 R HA -0.101 4.246 4.340 0.012 0.000 0.266 78 R C -0.004 176.244 176.300 -0.087 0.000 1.072 78 R CA 0.719 56.730 56.100 -0.148 0.000 0.715 78 R CB -2.715 27.504 30.300 -0.136 0.000 1.199 78 R HN 0.300 nan 8.270 nan 0.000 0.421 79 S N -1.500 114.160 115.700 -0.068 0.000 2.754 79 S HA 0.313 4.790 4.470 0.012 0.000 0.247 79 S C 0.523 175.109 174.600 -0.024 0.000 1.031 79 S CA -0.708 57.467 58.200 -0.040 0.000 1.014 79 S CB 0.527 63.707 63.200 -0.033 0.000 0.918 79 S HN 0.244 nan 8.310 nan 0.000 0.519 80 L N 2.149 123.358 121.223 -0.023 0.000 2.439 80 L HA 0.621 4.969 4.340 0.012 0.000 0.261 80 L C 0.980 177.845 176.870 -0.009 0.000 1.153 80 L CA -0.654 54.183 54.840 -0.005 0.000 0.808 80 L CB 0.583 42.650 42.059 0.013 0.000 1.126 80 L HN 0.376 nan 8.230 nan 0.000 0.460 81 A N 1.013 123.832 122.820 -0.002 0.000 2.531 81 A HA 0.102 4.430 4.320 0.012 0.000 0.236 81 A C 1.272 178.850 177.584 -0.010 0.000 1.062 81 A CA 0.382 52.414 52.037 -0.008 0.000 0.760 81 A CB 0.240 19.235 19.000 -0.010 0.000 0.995 81 A HN 0.921 nan 8.150 nan 0.000 0.501 82 S N 0.989 116.683 115.700 -0.009 0.000 2.419 82 S HA -0.191 4.287 4.470 0.012 0.000 0.233 82 S C 1.231 175.838 174.600 0.011 0.000 1.016 82 S CA 1.381 59.580 58.200 -0.002 0.000 0.974 82 S CB -0.438 62.763 63.200 0.001 0.000 0.786 82 S HN 0.860 nan 8.310 nan 0.000 0.492 83 D N 2.025 122.430 120.400 0.010 0.000 2.178 83 D HA -0.093 4.554 4.640 0.012 0.000 0.202 83 D C 1.873 178.222 176.300 0.082 0.000 0.974 83 D CA 0.842 54.870 54.000 0.048 0.000 0.841 83 D CB -0.592 40.201 40.800 -0.012 0.000 0.953 83 D HN 0.547 nan 8.370 nan 0.000 0.478 84 I N 0.552 121.135 120.570 0.022 0.000 2.193 84 I HA -0.212 3.966 4.170 0.012 0.000 0.240 84 I C 2.726 178.799 176.117 -0.072 0.000 1.084 84 I CA 1.499 62.792 61.300 -0.012 0.000 1.365 84 I CB -0.493 37.493 38.000 -0.024 0.000 1.064 84 I HN 0.094 nan 8.210 nan 0.000 0.410 85 T N -0.114 114.407 114.554 -0.055 0.000 2.833 85 T HA -0.197 4.160 4.350 0.012 0.000 0.269 85 T C 1.540 176.210 174.700 -0.050 0.000 1.054 85 T CA 1.785 63.839 62.100 -0.078 0.000 1.135 85 T CB -0.314 68.526 68.868 -0.046 0.000 0.869 85 T HN 0.230 nan 8.240 nan 0.000 0.466 86 D N 0.906 121.308 120.400 0.003 0.000 2.123 86 D HA -0.075 4.572 4.640 0.012 0.000 0.196 86 D C 2.320 178.653 176.300 0.055 0.000 0.992 86 D CA 1.002 55.026 54.000 0.041 0.000 0.833 86 D CB -0.187 40.659 40.800 0.077 0.000 0.954 86 D HN 0.487 nan 8.370 nan 0.000 0.455 87 E N 0.683 120.913 120.200 0.050 0.000 2.107 87 E HA -0.112 4.245 4.350 0.012 0.000 0.191 87 E C 2.159 178.747 176.600 -0.019 0.000 0.982 87 E CA 0.522 56.967 56.400 0.075 0.000 0.809 87 E CB -0.286 29.411 29.700 -0.005 0.000 0.756 87 E HN 0.496 nan 8.360 nan 0.000 0.459 88 Q N 0.574 120.236 119.800 -0.230 0.000 2.124 88 Q HA -0.154 4.193 4.340 0.012 0.000 0.202 88 Q C 2.189 178.136 176.000 -0.088 0.000 0.977 88 Q CA 1.344 56.855 55.803 -0.485 0.000 0.850 88 Q CB -0.137 28.021 28.738 -0.967 0.000 0.901 88 Q HN 0.125 nan 8.270 nan 0.000 0.429 89 K N 1.319 121.713 120.400 -0.011 0.000 2.057 89 K HA -0.169 4.159 4.320 0.012 0.000 0.207 89 K C 1.771 178.445 176.600 0.123 0.000 1.049 89 K CA 1.274 57.606 56.287 0.075 0.000 0.931 89 K CB 0.151 32.683 32.500 0.053 0.000 0.714 89 K HN 0.004 nan 8.250 nan 0.000 0.440 90 K N 0.081 120.559 120.400 0.129 0.000 2.057 90 K HA -0.097 4.231 4.320 0.012 0.000 0.207 90 K C 1.978 178.706 176.600 0.213 0.000 1.049 90 K CA 1.397 57.778 56.287 0.157 0.000 0.931 90 K CB -0.006 32.593 32.500 0.166 0.000 0.714 90 K HN -0.022 nan 8.250 nan 0.000 0.440 91 V N 1.302 121.390 119.914 0.290 0.000 2.358 91 V HA -0.205 3.922 4.120 0.012 0.000 0.246 91 V C 2.379 178.678 176.094 0.340 0.000 1.047 91 V CA 1.581 64.117 62.300 0.392 0.000 1.035 91 V CB -0.460 31.705 31.823 0.569 0.000 0.658 91 V HN 0.301 nan 8.190 nan 0.000 0.452 92 R N 0.217 120.933 120.500 0.359 0.000 2.105 92 R HA -0.192 4.155 4.340 0.012 0.000 0.239 92 R C 2.107 178.507 176.300 0.167 0.000 1.135 92 R CA 1.899 58.161 56.100 0.270 0.000 0.967 92 R CB -0.103 30.383 30.300 0.310 0.000 0.861 92 R HN 0.626 nan 8.270 nan 0.000 0.442 93 E N -0.136 120.158 120.200 0.156 0.000 2.299 93 E HA 0.062 4.420 4.350 0.012 0.000 0.193 93 E C 0.129 176.798 176.600 0.114 0.000 0.998 93 E CA 0.213 56.681 56.400 0.113 0.000 0.851 93 E CB 0.299 30.056 29.700 0.094 0.000 0.795 93 E HN 0.335 nan 8.360 nan 0.000 0.492 94 A N 1.520 124.430 122.820 0.150 0.000 2.425 94 A HA 0.019 4.346 4.320 0.012 0.000 0.249 94 A C 0.429 178.118 177.584 0.175 0.000 1.084 94 A CA -0.209 51.924 52.037 0.161 0.000 0.781 94 A CB 0.395 19.508 19.000 0.188 0.000 1.019 94 A HN 0.001 nan 8.150 nan 0.000 0.490 95 D N 0.000 120.513 120.400 0.187 0.000 2.301 95 D HA 0.108 4.756 4.640 0.012 0.000 0.206 95 D C -0.166 176.317 176.300 0.306 0.000 0.979 95 D CA 0.870 55.003 54.000 0.222 0.000 0.874 95 D CB 0.339 41.254 40.800 0.191 0.000 0.968 95 D HN 0.351 nan 8.370 nan 0.000 0.510 96 L N 0.754 122.157 121.223 0.299 0.000 2.436 96 L HA 0.364 4.711 4.340 0.012 0.000 0.268 96 L C -1.554 175.387 176.870 0.117 0.000 0.974 96 L CA -0.729 54.237 54.840 0.210 0.000 0.826 96 L CB 2.435 44.572 42.059 0.130 0.000 1.291 96 L HN -0.359 nan 8.230 nan 0.000 0.406 97 V N 6.404 126.344 119.914 0.044 0.000 2.378 97 V HA 0.509 4.637 4.120 0.012 0.000 0.288 97 V C 0.004 175.922 176.094 -0.293 0.000 1.016 97 V CA -0.353 61.851 62.300 -0.160 0.000 0.840 97 V CB 1.412 33.130 31.823 -0.174 0.000 0.994 97 V HN 0.626 nan 8.190 nan 0.000 0.431 98 I N 5.049 125.431 120.570 -0.312 0.000 2.377 98 I HA 0.471 4.648 4.170 0.012 0.000 0.293 98 I C -0.852 175.048 176.117 -0.362 0.000 0.987 98 I CA -0.249 60.946 61.300 -0.176 0.000 1.185 98 I CB 1.450 39.457 38.000 0.011 0.000 1.341 98 I HN 0.417 nan 8.210 nan 0.000 0.455 99 F N 4.471 124.413 119.950 -0.014 0.000 2.411 99 F HA 0.405 4.941 4.527 0.014 0.000 0.352 99 F C 0.233 176.119 175.800 0.144 0.000 1.123 99 F CA -0.632 57.387 58.000 0.031 0.000 1.044 99 F CB 1.381 40.416 39.000 0.058 0.000 1.135 99 F HN 0.353 nan 8.300 nan 0.000 0.461 100 Q N 5.716 125.688 119.800 0.287 0.000 2.341 100 Q HA 0.632 4.980 4.340 0.012 0.000 0.268 100 Q C -1.538 174.616 176.000 0.255 0.000 1.013 100 Q CA -0.580 55.321 55.803 0.163 0.000 0.798 100 Q CB 0.934 29.791 28.738 0.198 0.000 1.253 100 Q HN 0.520 nan 8.270 nan 0.000 0.457 101 F N 1.637 121.559 119.950 -0.047 0.000 2.719 101 F HA 0.790 5.325 4.527 0.015 0.000 0.309 101 F C -2.984 172.758 175.800 -0.095 0.000 1.138 101 F CA -2.209 55.734 58.000 -0.095 0.000 0.943 101 F CB 1.155 40.063 39.000 -0.153 0.000 1.304 101 F HN 0.283 nan 8.300 nan 0.000 0.445 102 P HA 0.262 nan 4.420 nan 0.000 0.284 102 P C -0.912 176.429 177.300 0.068 0.000 1.253 102 P CA -0.228 62.876 63.100 0.007 0.000 0.800 102 P CB 2.160 33.941 31.700 0.136 0.000 0.961 103 L N 4.491 125.699 121.223 -0.024 0.000 2.462 103 L HA 0.156 4.504 4.340 0.012 0.000 0.272 103 L C -0.813 176.130 176.870 0.123 0.000 1.166 103 L CA 0.380 55.210 54.840 -0.016 0.000 0.880 103 L CB -0.840 41.012 42.059 -0.345 0.000 1.142 103 L HN 0.232 nan 8.230 nan 0.000 0.473 104 Y N 4.885 125.130 120.300 -0.091 0.000 2.326 104 Y HA 0.253 4.810 4.550 0.011 0.000 0.331 104 Y C -0.651 175.236 175.900 -0.021 0.000 0.962 104 Y CA -1.537 56.470 58.100 -0.155 0.000 1.167 104 Y CB 0.651 39.096 38.460 -0.024 0.000 1.148 104 Y HN 0.686 nan 8.280 nan 0.000 0.463 105 W N 4.937 126.308 121.300 0.118 0.000 5.963 105 W HA -0.280 4.390 4.660 0.017 0.000 0.400 105 W C 0.042 176.763 176.519 0.337 0.000 1.530 105 W CA 0.132 57.608 57.345 0.218 0.000 1.004 105 W CB -2.061 27.512 29.460 0.189 0.000 2.706 105 W HN 0.638 nan 8.180 nan 0.000 1.495 106 F N -1.093 118.934 119.950 0.129 0.000 3.090 106 F HA -0.346 4.188 4.527 0.012 0.000 0.282 106 F C 0.989 176.820 175.800 0.053 0.000 0.923 106 F CA 1.643 59.626 58.000 -0.027 0.000 0.977 106 F CB -1.901 37.215 39.000 0.193 0.000 0.954 106 F HN 0.153 nan 8.300 nan 0.000 0.695 107 S N -1.609 114.197 115.700 0.177 0.000 2.815 107 S HA 0.787 5.265 4.470 0.012 0.000 0.296 107 S C -0.530 174.120 174.600 0.084 0.000 1.224 107 S CA -0.317 57.989 58.200 0.176 0.000 0.938 107 S CB 0.842 64.164 63.200 0.203 0.000 1.285 107 S HN 0.722 nan 8.310 nan 0.000 0.549 108 V N 0.852 120.696 119.914 -0.117 0.000 2.785 108 V HA 0.665 4.793 4.120 0.012 0.000 0.300 108 V C -2.691 173.284 176.094 -0.198 0.000 1.062 108 V CA -1.922 60.132 62.300 -0.410 0.000 1.029 108 V CB -0.029 31.382 31.823 -0.687 0.000 1.024 108 V HN 0.682 nan 8.190 nan 0.000 0.477 109 P HA 0.173 nan 4.420 nan 0.000 0.267 109 P C 0.775 178.022 177.300 -0.089 0.000 1.200 109 P CA 0.594 63.522 63.100 -0.286 0.000 0.772 109 P CB 0.701 32.049 31.700 -0.587 0.000 0.855 110 A N 3.382 126.245 122.820 0.072 0.000 1.986 110 A HA -0.222 4.105 4.320 0.012 0.000 0.220 110 A C 2.025 179.615 177.584 0.010 0.000 1.171 110 A CA 1.589 53.661 52.037 0.059 0.000 0.640 110 A CB -1.519 17.550 19.000 0.114 0.000 0.811 110 A HN 0.673 nan 8.150 nan 0.000 0.451 111 I N -1.186 119.346 120.570 -0.062 0.000 2.286 111 I HA -0.204 3.973 4.170 0.012 0.000 0.248 111 I C 2.180 178.270 176.117 -0.046 0.000 1.115 111 I CA 1.398 62.646 61.300 -0.087 0.000 1.392 111 I CB 0.020 37.781 38.000 -0.398 0.000 1.065 111 I HN 0.389 nan 8.210 nan 0.000 0.418 112 L N 0.896 122.020 121.223 -0.165 0.000 2.179 112 L HA -0.118 4.229 4.340 0.012 0.000 0.208 112 L C 2.231 179.077 176.870 -0.040 0.000 1.096 112 L CA 1.696 56.437 54.840 -0.166 0.000 0.779 112 L CB -0.784 41.066 42.059 -0.348 0.000 0.922 112 L HN 0.046 nan 8.230 nan 0.000 0.443 113 K N 0.072 120.441 120.400 -0.052 0.000 2.097 113 K HA -0.027 4.300 4.320 0.012 0.000 0.206 113 K C 1.988 178.645 176.600 0.095 0.000 1.049 113 K CA 1.555 57.842 56.287 -0.001 0.000 0.933 113 K CB -0.993 31.504 32.500 -0.005 0.000 0.717 113 K HN 0.371 nan 8.250 nan 0.000 0.442 114 G N -0.528 108.358 108.800 0.143 0.000 2.408 114 G HA2 -0.264 3.703 3.960 0.012 0.000 0.217 114 G HA3 -0.264 3.703 3.960 0.012 0.000 0.217 114 G C 1.507 176.639 174.900 0.387 0.000 1.150 114 G CA 0.669 45.901 45.100 0.220 0.000 0.776 114 G HN 0.538 nan 8.290 nan 0.000 0.542 115 W N 1.116 122.525 121.300 0.182 0.000 2.335 115 W HA -0.106 4.562 4.660 0.012 0.000 0.311 115 W C 2.714 179.291 176.519 0.097 0.000 1.213 115 W CA 1.844 59.214 57.345 0.043 0.000 1.274 115 W CB -0.031 29.219 29.460 -0.349 0.000 1.148 115 W HN 0.175 nan 8.180 nan 0.000 0.498 116 M N 0.173 120.054 119.600 0.467 0.000 2.117 116 M HA -0.216 4.271 4.480 0.012 0.000 0.262 116 M C 1.591 177.970 176.300 0.131 0.000 1.065 116 M CA 1.920 57.403 55.300 0.306 0.000 1.114 116 M CB -0.753 31.963 32.600 0.194 0.000 1.361 116 M HN -0.132 nan 8.290 nan 0.000 0.408 117 D N 0.249 120.719 120.400 0.117 0.000 2.117 117 D HA -0.115 4.533 4.640 0.012 0.000 0.197 117 D C 2.080 178.464 176.300 0.140 0.000 0.987 117 D CA 1.312 55.366 54.000 0.090 0.000 0.829 117 D CB -0.182 40.637 40.800 0.033 0.000 0.961 117 D HN 0.391 nan 8.370 nan 0.000 0.460 118 R N -0.222 120.357 120.500 0.130 0.000 2.156 118 R HA 0.123 4.471 4.340 0.012 0.000 0.207 118 R C 2.267 178.583 176.300 0.027 0.000 1.040 118 R CA 0.150 56.347 56.100 0.161 0.000 1.013 118 R CB 0.195 30.595 30.300 0.166 0.000 0.931 118 R HN 0.028 nan 8.270 nan 0.000 0.465 119 V N 1.472 121.286 119.914 -0.168 0.000 2.535 119 V HA -0.037 4.091 4.120 0.012 0.000 0.246 119 V C 1.276 177.271 176.094 -0.164 0.000 1.045 119 V CA 1.053 63.126 62.300 -0.379 0.000 1.058 119 V CB -0.117 31.064 31.823 -1.071 0.000 0.689 119 V HN 0.213 nan 8.190 nan 0.000 0.461 120 L N 2.351 123.567 121.223 -0.011 0.000 2.583 120 L HA 0.196 4.544 4.340 0.012 0.000 0.239 120 L C 0.551 177.569 176.870 0.248 0.000 1.347 120 L CA -0.529 54.442 54.840 0.217 0.000 1.246 120 L CB -0.591 41.622 42.059 0.257 0.000 1.496 120 L HN 0.485 nan 8.230 nan 0.000 0.413 121 C N -0.882 118.493 119.300 0.125 0.000 2.422 121 C HA 0.372 4.839 4.460 0.012 0.000 0.364 121 C C 0.649 175.440 174.990 -0.332 0.000 1.251 121 C CA -0.951 58.072 59.018 0.007 0.000 2.441 121 C CB 0.934 28.647 27.740 -0.045 0.000 2.393 121 C HN 0.720 nan 8.230 nan 0.000 0.606 122 Q N 0.744 120.182 119.800 -0.603 0.000 2.361 122 Q HA 0.422 4.769 4.340 0.012 0.000 0.276 122 Q C 1.340 176.902 176.000 -0.730 0.000 1.022 122 Q CA 1.452 56.490 55.803 -1.275 0.000 0.898 122 Q CB 0.359 28.405 28.738 -1.154 0.000 1.246 122 Q HN 1.636 nan 8.270 nan 0.000 0.410 123 G N 2.976 111.365 108.800 -0.686 0.000 2.358 123 G HA2 -0.350 3.618 3.960 0.012 0.000 0.224 123 G HA3 -0.350 3.618 3.960 0.012 0.000 0.224 123 G C 0.252 174.822 174.900 -0.550 0.000 1.073 123 G CA 0.368 45.294 45.100 -0.290 0.000 0.635 123 G HN 0.679 nan 8.290 nan 0.000 0.509 124 F N 1.854 121.205 119.950 -0.998 0.000 2.315 124 F HA 0.661 5.194 4.527 0.011 0.000 0.284 124 F C 2.436 178.019 175.800 -0.361 0.000 1.049 124 F CA 2.015 59.521 58.000 -0.825 0.000 1.323 124 F CB -0.246 38.229 39.000 -0.875 0.000 1.113 124 F HN 0.357 nan 8.300 nan 0.000 0.544 125 A N -0.653 121.874 122.820 -0.489 0.000 2.063 125 A HA 0.335 4.662 4.320 0.012 0.000 0.211 125 A C -0.171 177.367 177.584 -0.077 0.000 1.177 125 A CA 0.724 52.571 52.037 -0.318 0.000 0.759 125 A CB -0.606 18.457 19.000 0.104 0.000 0.857 125 A HN 0.494 nan 8.150 nan 0.000 0.468 126 F N -3.589 116.244 119.950 -0.196 0.000 2.741 126 F HA 0.791 5.324 4.527 0.009 0.000 0.313 126 F C -1.653 174.065 175.800 -0.137 0.000 1.153 126 F CA -1.504 56.401 58.000 -0.158 0.000 0.931 126 F CB 0.632 39.581 39.000 -0.085 0.000 1.335 126 F HN -0.139 nan 8.300 nan 0.000 0.460 127 D N 0.248 120.639 120.400 -0.016 0.000 2.610 127 D HA 0.536 5.183 4.640 0.012 0.000 0.271 127 D C -1.598 174.835 176.300 0.221 0.000 1.174 127 D CA -0.278 53.658 54.000 -0.107 0.000 0.949 127 D CB 2.952 43.690 40.800 -0.104 0.000 1.430 127 D HN 0.540 nan 8.370 nan 0.000 0.467 128 I N 3.237 123.901 120.570 0.157 0.000 2.437 128 I HA 0.260 4.438 4.170 0.012 0.000 0.279 128 I C -1.783 174.429 176.117 0.157 0.000 1.028 128 I CA -1.449 60.010 61.300 0.265 0.000 1.142 128 I CB 0.458 38.587 38.000 0.215 0.000 1.266 128 I HN 0.178 nan 8.210 nan 0.000 0.461 129 P HA 0.566 nan 4.420 nan 0.000 0.276 129 P C 0.156 177.463 177.300 0.012 0.000 1.261 129 P CA -0.214 62.937 63.100 0.085 0.000 0.800 129 P CB 1.580 33.259 31.700 -0.034 0.000 1.066 130 G N 0.284 108.987 108.800 -0.162 0.000 2.678 130 G HA2 0.230 4.197 3.960 0.012 0.000 0.175 130 G HA3 0.230 4.197 3.960 0.012 0.000 0.175 130 G C -0.703 174.125 174.900 -0.120 0.000 1.078 130 G CA -0.429 44.582 45.100 -0.149 0.000 0.864 130 G HN 0.638 nan 8.290 nan 0.000 0.521 131 F N -1.650 118.097 119.950 -0.337 0.000 2.715 131 F HA 0.857 5.394 4.527 0.018 0.000 0.318 131 F C 0.715 176.178 175.800 -0.562 0.000 1.141 131 F CA -1.813 55.745 58.000 -0.737 0.000 0.950 131 F CB 0.439 38.535 39.000 -1.507 0.000 1.374 131 F HN 0.371 nan 8.300 nan 0.000 0.477 132 Y N -0.470 119.606 120.300 -0.373 0.000 2.864 132 Y HA -0.358 4.200 4.550 0.012 0.000 0.468 132 Y C 1.823 177.660 175.900 -0.105 0.000 1.175 132 Y CA 1.474 59.388 58.100 -0.309 0.000 2.601 132 Y CB -1.820 36.446 38.460 -0.322 0.000 1.207 132 Y HN 0.746 nan 8.280 nan 0.000 0.627 133 D N -0.012 120.487 120.400 0.164 0.000 2.309 133 D HA -0.037 4.610 4.640 0.012 0.000 0.212 133 D C 1.597 177.893 176.300 -0.007 0.000 0.968 133 D CA 1.584 55.658 54.000 0.124 0.000 0.882 133 D CB -0.497 40.369 40.800 0.110 0.000 0.918 133 D HN 0.406 nan 8.370 nan 0.000 0.503 134 S N -0.732 114.903 115.700 -0.109 0.000 2.582 134 S HA 0.337 4.815 4.470 0.012 0.000 0.234 134 S C 1.082 175.586 174.600 -0.160 0.000 0.961 134 S CA -0.504 57.608 58.200 -0.146 0.000 0.953 134 S CB 0.334 63.414 63.200 -0.200 0.000 0.800 134 S HN 0.120 nan 8.310 nan 0.000 0.471 135 G N 1.151 109.861 108.800 -0.149 0.000 2.630 135 G HA2 0.348 4.316 3.960 0.012 0.000 0.236 135 G HA3 0.348 4.316 3.960 0.012 0.000 0.236 135 G C 0.639 175.444 174.900 -0.158 0.000 1.248 135 G CA -0.594 44.413 45.100 -0.154 0.000 0.844 135 G HN 0.429 nan 8.290 nan 0.000 0.588 136 L N 0.376 121.488 121.223 -0.185 0.000 2.478 136 L HA 0.099 4.446 4.340 0.012 0.000 0.223 136 L C 1.836 178.518 176.870 -0.313 0.000 1.140 136 L CA 0.405 55.101 54.840 -0.241 0.000 0.842 136 L CB -0.220 41.664 42.059 -0.291 0.000 0.953 136 L HN 0.396 nan 8.230 nan 0.000 0.452 137 L N 0.594 121.589 121.223 -0.381 0.000 2.728 137 L HA 0.097 4.445 4.340 0.012 0.000 0.235 137 L C 0.880 177.517 176.870 -0.389 0.000 1.197 137 L CA -0.319 54.217 54.840 -0.507 0.000 0.992 137 L CB -0.459 41.060 42.059 -0.901 0.000 1.263 137 L HN 0.376 nan 8.230 nan 0.000 0.484 138 Q N 0.015 119.681 119.800 -0.224 0.000 2.386 138 Q HA 0.253 4.600 4.340 0.012 0.000 0.282 138 Q C 0.999 176.947 176.000 -0.085 0.000 1.050 138 Q CA 0.604 56.336 55.803 -0.119 0.000 0.918 138 Q CB 0.517 29.210 28.738 -0.075 0.000 1.266 138 Q HN 0.272 nan 8.270 nan 0.000 0.423 139 G N 1.434 110.219 108.800 -0.026 0.000 2.234 139 G HA2 -0.247 3.720 3.960 0.012 0.000 0.235 139 G HA3 -0.247 3.720 3.960 0.012 0.000 0.235 139 G C -0.183 174.748 174.900 0.051 0.000 0.997 139 G CA 0.167 45.271 45.100 0.008 0.000 0.623 139 G HN 0.553 nan 8.290 nan 0.000 0.514 140 K N 0.150 120.577 120.400 0.045 0.000 2.118 140 K HA 0.763 5.090 4.320 0.012 0.000 0.254 140 K C -0.005 176.804 176.600 0.348 0.000 0.961 140 K CA -0.676 55.717 56.287 0.175 0.000 0.876 140 K CB 1.675 34.250 32.500 0.124 0.000 1.077 140 K HN 0.172 nan 8.250 nan 0.000 0.440 141 L N 1.272 122.715 121.223 0.367 0.000 2.334 141 L HA 0.684 5.031 4.340 0.012 0.000 0.272 141 L C -0.376 176.637 176.870 0.238 0.000 1.020 141 L CA -0.795 54.217 54.840 0.287 0.000 0.812 141 L CB 1.812 43.965 42.059 0.156 0.000 1.264 141 L HN 0.715 nan 8.230 nan 0.000 0.439 142 A N 3.021 125.872 122.820 0.051 0.000 2.498 142 A HA 0.875 5.203 4.320 0.012 0.000 0.298 142 A C -1.538 176.032 177.584 -0.023 0.000 1.075 142 A CA -0.477 51.478 52.037 -0.136 0.000 0.714 142 A CB 1.973 20.632 19.000 -0.567 0.000 1.299 142 A HN 0.669 nan 8.150 nan 0.000 0.407 143 L N 1.928 123.182 121.223 0.051 0.000 2.493 143 L HA 0.582 4.930 4.340 0.012 0.000 0.265 143 L C -1.794 175.173 176.870 0.163 0.000 0.954 143 L CA -0.676 54.209 54.840 0.076 0.000 0.844 143 L CB 1.620 43.723 42.059 0.073 0.000 1.302 143 L HN 0.716 nan 8.230 nan 0.000 0.405 144 L N 3.731 125.023 121.223 0.114 0.000 2.264 144 L HA 0.415 4.762 4.340 0.012 0.000 0.289 144 L C 0.156 176.962 176.870 -0.108 0.000 1.044 144 L CA -0.155 54.766 54.840 0.134 0.000 0.807 144 L CB 1.571 43.726 42.059 0.161 0.000 1.192 144 L HN 0.560 nan 8.230 nan 0.000 0.425 145 S N 3.642 119.200 115.700 -0.236 0.000 2.532 145 S HA 0.602 5.079 4.470 0.012 0.000 0.318 145 S C -0.531 173.665 174.600 -0.674 0.000 1.083 145 S CA -0.550 57.324 58.200 -0.543 0.000 1.131 145 S CB 0.556 63.309 63.200 -0.745 0.000 0.973 145 S HN 0.301 nan 8.310 nan 0.000 0.468 146 V N 4.343 123.842 119.914 -0.691 0.000 2.715 146 V HA 0.712 4.840 4.120 0.012 0.000 0.310 146 V C 0.463 176.237 176.094 -0.533 0.000 1.054 146 V CA -0.817 60.992 62.300 -0.818 0.000 0.928 146 V CB 2.032 33.440 31.823 -0.692 0.000 1.007 146 V HN 0.905 nan 8.190 nan 0.000 0.437 147 T N -0.306 113.997 114.554 -0.418 0.000 2.912 147 T HA 0.832 5.190 4.350 0.012 0.000 0.288 147 T C -0.282 174.276 174.700 -0.237 0.000 1.030 147 T CA -0.399 61.556 62.100 -0.242 0.000 1.020 147 T CB 1.927 70.773 68.868 -0.036 0.000 1.056 147 T HN 0.956 nan 8.240 nan 0.000 0.480 148 T N -1.734 112.706 114.554 -0.189 0.000 2.887 148 T HA 0.694 5.051 4.350 0.012 0.000 0.292 148 T C 1.160 175.842 174.700 -0.030 0.000 1.087 148 T CA -0.326 61.700 62.100 -0.124 0.000 1.009 148 T CB 1.457 70.288 68.868 -0.062 0.000 1.203 148 T HN 0.806 nan 8.240 nan 0.000 0.518 149 G N -0.179 108.611 108.800 -0.016 0.000 2.510 149 G HA2 0.436 4.403 3.960 0.012 0.000 0.212 149 G HA3 0.436 4.403 3.960 0.012 0.000 0.212 149 G C 0.769 175.698 174.900 0.050 0.000 1.151 149 G CA 0.046 45.135 45.100 -0.018 0.000 0.817 149 G HN 1.096 nan 8.290 nan 0.000 0.534 150 G N 0.518 109.413 108.800 0.158 0.000 2.503 150 G HA2 0.423 4.390 3.960 0.012 0.000 0.257 150 G HA3 0.423 4.390 3.960 0.012 0.000 0.257 150 G C 0.467 175.547 174.900 0.300 0.000 1.214 150 G CA 0.448 45.661 45.100 0.189 0.000 0.839 150 G HN 0.408 nan 8.290 nan 0.000 0.559 151 T N -1.224 113.401 114.554 0.118 0.000 2.828 151 T HA 0.446 4.803 4.350 0.012 0.000 0.290 151 T C 1.773 176.385 174.700 -0.146 0.000 1.019 151 T CA 0.257 62.376 62.100 0.032 0.000 1.031 151 T CB 1.439 70.277 68.868 -0.051 0.000 1.001 151 T HN 0.856 nan 8.240 nan 0.000 0.531 152 A N 0.565 123.010 122.820 -0.625 0.000 1.940 152 A HA -0.115 4.212 4.320 0.012 0.000 0.219 152 A C 2.254 179.560 177.584 -0.464 0.000 1.176 152 A CA 2.100 53.401 52.037 -1.227 0.000 0.631 152 A CB -1.200 17.126 19.000 -1.122 0.000 0.814 152 A HN 1.039 nan 8.150 nan 0.000 0.446 153 E N 0.044 120.081 120.200 -0.272 0.000 2.110 153 E HA -0.179 4.179 4.350 0.012 0.000 0.193 153 E C 1.839 178.366 176.600 -0.123 0.000 0.988 153 E CA 1.869 58.173 56.400 -0.160 0.000 0.804 153 E CB -0.447 29.183 29.700 -0.117 0.000 0.745 153 E HN 0.643 nan 8.360 nan 0.000 0.458 154 M N -0.792 118.728 119.600 -0.132 0.000 2.374 154 M HA -0.077 4.411 4.480 0.012 0.000 0.264 154 M C 0.341 176.509 176.300 -0.219 0.000 1.067 154 M CA 0.822 56.018 55.300 -0.174 0.000 1.103 154 M CB 0.098 32.561 32.600 -0.230 0.000 1.402 154 M HN 0.058 nan 8.290 nan 0.000 0.444 155 Y N 1.033 121.324 120.300 -0.015 0.000 2.928 155 Y HA 0.188 4.745 4.550 0.012 0.000 0.390 155 Y C 0.740 176.606 175.900 -0.057 0.000 1.101 155 Y CA -0.558 57.581 58.100 0.065 0.000 1.777 155 Y CB -0.472 38.130 38.460 0.237 0.000 1.720 155 Y HN 0.053 nan 8.280 nan 0.000 0.484 156 T N -4.756 109.803 114.554 0.009 0.000 2.916 156 T HA 0.355 4.713 4.350 0.012 0.000 0.292 156 T C 1.023 175.683 174.700 -0.067 0.000 1.064 156 T CA -1.082 60.979 62.100 -0.064 0.000 1.011 156 T CB 1.947 70.771 68.868 -0.074 0.000 1.152 156 T HN 0.133 nan 8.240 nan 0.000 0.510 157 K N 0.326 120.669 120.400 -0.095 0.000 2.113 157 K HA -0.116 4.211 4.320 0.012 0.000 0.208 157 K C 2.041 178.659 176.600 0.031 0.000 1.047 157 K CA 2.057 58.331 56.287 -0.022 0.000 0.928 157 K CB -0.450 32.048 32.500 -0.003 0.000 0.716 157 K HN 0.859 nan 8.250 nan 0.000 0.446 158 T N -2.337 112.216 114.554 -0.001 0.000 3.086 158 T HA 0.162 4.520 4.350 0.012 0.000 0.250 158 T C 0.833 175.531 174.700 -0.004 0.000 1.074 158 T CA -0.270 61.832 62.100 0.004 0.000 0.988 158 T CB 0.429 69.292 68.868 -0.008 0.000 0.988 158 T HN 0.125 nan 8.240 nan 0.000 0.530 159 G N 1.174 109.967 108.800 -0.012 0.000 2.562 159 G HA2 0.421 4.389 3.960 0.012 0.000 0.275 159 G HA3 0.421 4.389 3.960 0.012 0.000 0.275 159 G C 1.197 176.089 174.900 -0.012 0.000 1.196 159 G CA -0.187 44.895 45.100 -0.029 0.000 0.908 159 G HN 0.347 nan 8.290 nan 0.000 0.524 160 V N -1.130 118.766 119.914 -0.030 0.000 2.490 160 V HA -0.151 3.977 4.120 0.012 0.000 0.250 160 V C 1.800 177.906 176.094 0.019 0.000 1.061 160 V CA 1.798 64.094 62.300 -0.007 0.000 1.064 160 V CB -0.518 31.298 31.823 -0.012 0.000 0.670 160 V HN 0.514 nan 8.190 nan 0.000 0.461 161 N N 1.155 119.844 118.700 -0.018 0.000 2.398 161 N HA 0.309 5.057 4.740 0.012 0.000 0.188 161 N C 1.062 176.712 175.510 0.233 0.000 1.122 161 N CA 1.025 54.129 53.050 0.089 0.000 0.866 161 N CB 0.552 38.928 38.487 -0.184 0.000 0.970 161 N HN 0.862 nan 8.380 nan 0.000 0.462 162 G N 1.107 110.008 108.800 0.170 0.000 2.829 162 G HA2 -0.253 3.714 3.960 0.012 0.000 0.628 162 G HA3 -0.253 3.714 3.960 0.012 0.000 0.628 162 G C -0.857 174.082 174.900 0.065 0.000 1.412 162 G CA -0.529 44.716 45.100 0.241 0.000 0.864 162 G HN 0.318 nan 8.290 nan 0.000 0.544 163 D N -0.432 119.671 120.400 -0.494 0.000 2.414 163 D HA 0.437 5.084 4.640 0.012 0.000 0.242 163 D C 2.070 178.184 176.300 -0.310 0.000 1.129 163 D CA 1.021 54.700 54.000 -0.535 0.000 0.885 163 D CB 0.835 41.083 40.800 -0.919 0.000 1.198 163 D HN 0.935 nan 8.370 nan 0.000 0.437 164 S N 3.520 119.157 115.700 -0.106 0.000 2.383 164 S HA -0.254 4.223 4.470 0.012 0.000 0.229 164 S C 1.738 175.901 174.600 -0.729 0.000 1.030 164 S CA 0.799 58.800 58.200 -0.332 0.000 1.002 164 S CB -0.248 62.852 63.200 -0.167 0.000 0.829 164 S HN 0.562 nan 8.310 nan 0.000 0.467 165 R N -0.262 119.952 120.500 -0.476 0.000 2.193 165 R HA -0.033 4.315 4.340 0.012 0.000 0.229 165 R C 1.899 178.190 176.300 -0.015 0.000 1.110 165 R CA 1.338 57.243 56.100 -0.325 0.000 0.988 165 R CB -0.483 29.497 30.300 -0.534 0.000 0.871 165 R HN 0.487 nan 8.270 nan 0.000 0.458 166 Y N 0.431 120.710 120.300 -0.035 0.000 2.145 166 Y HA -0.220 4.337 4.550 0.013 0.000 0.286 166 Y C 2.072 178.189 175.900 0.361 0.000 1.145 166 Y CA 0.672 58.911 58.100 0.232 0.000 1.148 166 Y CB -1.056 37.595 38.460 0.318 0.000 0.981 166 Y HN 0.118 nan 8.280 nan 0.000 0.507 167 F N -1.209 119.075 119.950 0.557 0.000 2.604 167 F HA 0.085 4.619 4.527 0.012 0.000 0.298 167 F C 1.434 177.495 175.800 0.434 0.000 1.131 167 F CA 0.436 58.737 58.000 0.502 0.000 1.457 167 F CB -1.466 37.894 39.000 0.599 0.000 1.095 167 F HN -0.060 nan 8.300 nan 0.000 0.574 168 L N -0.474 120.923 121.223 0.289 0.000 2.395 168 L HA -0.110 4.237 4.340 0.012 0.000 0.218 168 L C 2.528 179.684 176.870 0.476 0.000 1.130 168 L CA 0.496 55.574 54.840 0.396 0.000 0.826 168 L CB -0.765 41.470 42.059 0.294 0.000 0.941 168 L HN 0.516 nan 8.230 nan 0.000 0.451 169 W N 3.109 124.542 121.300 0.223 0.000 2.317 169 W HA -0.181 4.485 4.660 0.010 0.000 0.318 169 W C -0.824 175.769 176.519 0.123 0.000 1.227 169 W CA 1.686 59.019 57.345 -0.019 0.000 1.269 169 W CB -1.292 28.232 29.460 0.106 0.000 1.155 169 W HN 0.109 nan 8.180 nan 0.000 0.484 170 P HA -0.169 nan 4.420 nan 0.000 0.218 170 P C 1.818 179.107 177.300 -0.017 0.000 1.149 170 P CA 1.949 65.072 63.100 0.039 0.000 0.817 170 P CB -0.345 31.453 31.700 0.162 0.000 0.785 171 L N -1.246 120.020 121.223 0.072 0.000 2.084 171 L HA -0.078 4.269 4.340 0.012 0.000 0.202 171 L C 2.672 179.546 176.870 0.007 0.000 1.074 171 L CA 1.327 56.175 54.840 0.013 0.000 0.757 171 L CB -1.048 41.050 42.059 0.065 0.000 0.918 171 L HN -0.089 nan 8.230 nan 0.000 0.444 172 Q N -0.990 118.872 119.800 0.103 0.000 2.049 172 Q HA -0.217 4.131 4.340 0.012 0.000 0.198 172 Q C 2.095 178.169 176.000 0.122 0.000 0.971 172 Q CA 1.758 57.638 55.803 0.128 0.000 0.833 172 Q CB -0.069 28.829 28.738 0.268 0.000 0.896 172 Q HN 0.491 nan 8.270 nan 0.000 0.434 173 H N -0.551 118.442 119.070 -0.128 0.000 2.344 173 H HA 0.076 4.639 4.556 0.012 0.000 0.307 173 H C 1.981 177.221 175.328 -0.148 0.000 1.057 173 H CA 1.513 57.420 56.048 -0.234 0.000 1.373 173 H CB -0.267 28.875 29.762 -1.033 0.000 1.421 173 H HN 0.231 nan 8.280 nan 0.000 0.532 174 G N -1.461 107.141 108.800 -0.329 0.000 2.471 174 G HA2 -0.155 3.812 3.960 0.012 0.000 0.219 174 G HA3 -0.155 3.812 3.960 0.012 0.000 0.219 174 G C 1.165 175.909 174.900 -0.260 0.000 1.125 174 G CA 1.377 46.300 45.100 -0.296 0.000 0.775 174 G HN 0.482 nan 8.290 nan 0.000 0.548 175 T N -0.014 114.463 114.554 -0.128 0.000 3.238 175 T HA 0.194 4.551 4.350 0.012 0.000 0.242 175 T C 2.343 177.111 174.700 0.113 0.000 0.980 175 T CA -0.045 62.022 62.100 -0.056 0.000 1.235 175 T CB -0.172 68.652 68.868 -0.073 0.000 1.069 175 T HN 0.053 nan 8.240 nan 0.000 0.407 176 L N 0.674 121.966 121.223 0.115 0.000 2.005 176 L HA -0.049 4.299 4.340 0.012 0.000 0.207 176 L C 2.631 179.753 176.870 0.420 0.000 1.072 176 L CA 1.756 56.761 54.840 0.274 0.000 0.744 176 L CB -0.706 41.378 42.059 0.042 0.000 0.895 176 L HN 0.459 nan 8.230 nan 0.000 0.433 177 H N -0.645 118.524 119.070 0.165 0.000 2.387 177 H HA -0.243 4.321 4.556 0.013 0.000 0.299 177 H C 2.262 177.679 175.328 0.147 0.000 1.090 177 H CA 1.381 57.534 56.048 0.175 0.000 1.332 177 H CB 0.115 29.951 29.762 0.125 0.000 1.386 177 H HN 0.244 nan 8.280 nan 0.000 0.516 178 F N 0.882 120.757 119.950 -0.124 0.000 2.161 178 F HA -0.234 4.303 4.527 0.016 0.000 0.300 178 F C 2.032 177.689 175.800 -0.237 0.000 1.089 178 F CA 1.360 59.009 58.000 -0.584 0.000 1.282 178 F CB -0.371 38.194 39.000 -0.724 0.000 1.010 178 F HN 0.229 nan 8.300 nan 0.000 0.485 179 C N 0.622 119.994 119.300 0.120 0.000 2.626 179 C HA 0.415 4.883 4.460 0.012 0.000 0.266 179 C C 1.951 176.901 174.990 -0.067 0.000 1.317 179 C CA 0.668 59.729 59.018 0.071 0.000 1.716 179 C CB -1.142 26.719 27.740 0.201 0.000 1.819 179 C HN 0.888 nan 8.230 nan 0.000 0.578 180 G N -0.092 108.722 108.800 0.023 0.000 2.194 180 G HA2 -0.227 3.740 3.960 0.012 0.000 0.236 180 G HA3 -0.227 3.740 3.960 0.012 0.000 0.236 180 G C 0.033 174.959 174.900 0.043 0.000 0.987 180 G CA -0.434 44.667 45.100 0.001 0.000 0.635 180 G HN 0.399 nan 8.290 nan 0.000 0.520 181 F N 1.605 121.615 119.950 0.100 0.000 2.496 181 F HA 0.458 4.992 4.527 0.011 0.000 0.344 181 F C 1.301 177.122 175.800 0.035 0.000 1.155 181 F CA 0.384 58.435 58.000 0.085 0.000 1.302 181 F CB 0.615 39.688 39.000 0.122 0.000 1.159 181 F HN -0.102 nan 8.300 nan 0.000 0.595 182 K N 1.686 122.236 120.400 0.250 0.000 2.211 182 K HA 0.477 4.805 4.320 0.012 0.000 0.275 182 K C -1.165 175.481 176.600 0.077 0.000 1.024 182 K CA -0.631 55.705 56.287 0.081 0.000 0.887 182 K CB 1.501 34.040 32.500 0.065 0.000 1.084 182 K HN 0.267 nan 8.250 nan 0.000 0.463 183 V N 5.401 125.299 119.914 -0.027 0.000 2.383 183 V HA 0.231 4.359 4.120 0.012 0.000 0.275 183 V C 0.274 176.304 176.094 -0.106 0.000 1.036 183 V CA -0.793 61.471 62.300 -0.059 0.000 0.889 183 V CB 0.735 32.502 31.823 -0.094 0.000 0.985 183 V HN 0.626 nan 8.190 nan 0.000 0.459 184 L N 3.588 124.770 121.223 -0.067 0.000 2.439 184 L HA 0.560 4.908 4.340 0.012 0.000 0.261 184 L C 1.030 177.852 176.870 -0.081 0.000 1.153 184 L CA -0.388 54.411 54.840 -0.068 0.000 0.808 184 L CB 0.792 42.826 42.059 -0.042 0.000 1.126 184 L HN 0.752 nan 8.230 nan 0.000 0.460 185 A N 3.373 126.158 122.820 -0.057 0.000 2.531 185 A HA 0.281 4.608 4.320 0.012 0.000 0.236 185 A C -2.101 175.491 177.584 0.013 0.000 1.062 185 A CA -0.845 51.183 52.037 -0.016 0.000 0.760 185 A CB -0.686 18.353 19.000 0.065 0.000 0.995 185 A HN 0.461 nan 8.150 nan 0.000 0.501 186 P HA 0.124 nan 4.420 nan 0.000 0.271 186 P C -0.815 176.448 177.300 -0.062 0.000 1.218 186 P CA -0.085 63.008 63.100 -0.012 0.000 0.780 186 P CB 0.654 32.363 31.700 0.014 0.000 0.901 187 Q N 2.267 121.959 119.800 -0.179 0.000 2.368 187 Q HA 0.441 4.788 4.340 0.012 0.000 0.256 187 Q C -0.979 174.799 176.000 -0.370 0.000 0.980 187 Q CA -0.128 55.507 55.803 -0.280 0.000 0.887 187 Q CB -0.141 28.235 28.738 -0.603 0.000 1.221 187 Q HN 0.354 nan 8.270 nan 0.000 0.458 188 I N 2.855 123.220 120.570 -0.342 0.000 2.382 188 I HA 0.331 4.509 4.170 0.012 0.000 0.286 188 I C -0.503 175.271 176.117 -0.572 0.000 1.002 188 I CA -0.715 60.256 61.300 -0.548 0.000 1.135 188 I CB 1.930 39.488 38.000 -0.736 0.000 1.288 188 I HN 0.467 nan 8.210 nan 0.000 0.448 189 S N 6.436 121.861 115.700 -0.457 0.000 2.423 189 S HA 0.475 4.952 4.470 0.012 0.000 0.317 189 S C -0.353 174.090 174.600 -0.261 0.000 1.065 189 S CA -0.495 57.581 58.200 -0.207 0.000 1.111 189 S CB 0.012 63.257 63.200 0.076 0.000 0.968 189 S HN 0.238 nan 8.310 nan 0.000 0.474 190 F N 1.893 121.807 119.950 -0.059 0.000 2.412 190 F HA 0.411 4.945 4.527 0.012 0.000 0.348 190 F C 1.237 176.975 175.800 -0.103 0.000 1.102 190 F CA -0.571 57.393 58.000 -0.060 0.000 1.196 190 F CB 0.351 39.346 39.000 -0.008 0.000 1.144 190 F HN 0.749 nan 8.300 nan 0.000 0.541 191 A N 3.983 126.869 122.820 0.110 0.000 2.311 191 A HA -0.204 4.123 4.320 0.012 0.000 0.284 191 A C -1.494 176.008 177.584 -0.137 0.000 1.409 191 A CA 0.396 52.430 52.037 -0.005 0.000 0.764 191 A CB -1.543 17.480 19.000 0.039 0.000 1.095 191 A HN 0.605 nan 8.150 nan 0.000 0.369 192 P HA -0.158 nan 4.420 nan 0.000 0.220 192 P C 1.114 178.212 177.300 -0.336 0.000 1.148 192 P CA 1.434 64.200 63.100 -0.556 0.000 0.803 192 P CB 0.109 31.014 31.700 -1.326 0.000 0.782 193 E N -0.393 119.682 120.200 -0.209 0.000 2.204 193 E HA -0.094 4.263 4.350 0.012 0.000 0.195 193 E C 2.090 178.635 176.600 -0.091 0.000 0.990 193 E CA 0.792 57.120 56.400 -0.120 0.000 0.821 193 E CB -0.324 29.331 29.700 -0.075 0.000 0.750 193 E HN 0.325 nan 8.360 nan 0.000 0.477 194 I N 0.680 121.197 120.570 -0.088 0.000 2.867 194 I HA 0.001 4.178 4.170 0.012 0.000 0.265 194 I C 1.270 177.349 176.117 -0.063 0.000 1.162 194 I CA -0.319 60.944 61.300 -0.061 0.000 1.471 194 I CB -0.025 37.948 38.000 -0.045 0.000 1.123 194 I HN -0.032 nan 8.210 nan 0.000 0.440 195 A N 1.147 123.915 122.820 -0.087 0.000 2.475 195 A HA 0.194 4.522 4.320 0.012 0.000 0.239 195 A C 0.838 178.386 177.584 -0.060 0.000 1.087 195 A CA 0.325 52.317 52.037 -0.076 0.000 0.779 195 A CB 0.033 18.966 19.000 -0.112 0.000 1.036 195 A HN 0.419 nan 8.150 nan 0.000 0.506 196 S N -0.432 115.246 115.700 -0.036 0.000 2.646 196 S HA 0.300 4.778 4.470 0.012 0.000 0.273 196 S C 0.786 175.379 174.600 -0.012 0.000 1.168 196 S CA -0.022 58.166 58.200 -0.021 0.000 1.013 196 S CB 0.488 63.682 63.200 -0.010 0.000 1.098 196 S HN 0.659 nan 8.310 nan 0.000 0.544 197 E N 0.912 121.113 120.200 0.002 0.000 2.047 197 E HA -0.101 4.256 4.350 0.012 0.000 0.191 197 E C 2.009 178.627 176.600 0.029 0.000 0.987 197 E CA 1.425 57.837 56.400 0.019 0.000 0.799 197 E CB -0.651 29.061 29.700 0.018 0.000 0.752 197 E HN 0.728 nan 8.360 nan 0.000 0.449 198 E N 1.177 121.390 120.200 0.021 0.000 2.049 198 E HA -0.205 4.152 4.350 0.012 0.000 0.198 198 E C 2.036 178.657 176.600 0.035 0.000 1.007 198 E CA 1.550 57.966 56.400 0.026 0.000 0.809 198 E CB -0.242 29.469 29.700 0.018 0.000 0.749 198 E HN 0.357 nan 8.360 nan 0.000 0.450 199 E N 0.305 120.520 120.200 0.024 0.000 2.077 199 E HA -0.167 4.190 4.350 0.012 0.000 0.193 199 E C 2.250 178.881 176.600 0.051 0.000 0.989 199 E CA 0.969 57.385 56.400 0.027 0.000 0.800 199 E CB -0.123 29.578 29.700 0.001 0.000 0.746 199 E HN 0.145 nan 8.360 nan 0.000 0.452 200 R N 0.718 121.244 120.500 0.044 0.000 2.066 200 R HA -0.063 4.284 4.340 0.012 0.000 0.232 200 R C 2.296 178.744 176.300 0.246 0.000 1.131 200 R CA 0.963 57.141 56.100 0.131 0.000 0.955 200 R CB 0.010 30.364 30.300 0.090 0.000 0.851 200 R HN -0.033 nan 8.270 nan 0.000 0.432 201 K N -0.212 120.274 120.400 0.143 0.000 2.097 201 K HA -0.073 4.254 4.320 0.012 0.000 0.206 201 K C 2.083 178.746 176.600 0.104 0.000 1.049 201 K CA 1.480 57.834 56.287 0.112 0.000 0.933 201 K CB -0.506 32.035 32.500 0.068 0.000 0.717 201 K HN 0.331 nan 8.250 nan 0.000 0.442 202 G N 1.114 109.973 108.800 0.097 0.000 2.418 202 G HA2 -0.233 3.735 3.960 0.012 0.000 0.217 202 G HA3 -0.233 3.735 3.960 0.012 0.000 0.217 202 G C 1.620 176.590 174.900 0.117 0.000 1.158 202 G CA 0.592 45.744 45.100 0.087 0.000 0.771 202 G HN 0.176 nan 8.290 nan 0.000 0.545 203 M N 0.004 119.706 119.600 0.169 0.000 2.175 203 M HA -0.031 4.457 4.480 0.012 0.000 0.264 203 M C 2.652 179.066 176.300 0.188 0.000 1.063 203 M CA 0.789 56.217 55.300 0.213 0.000 1.119 203 M CB -0.161 32.648 32.600 0.349 0.000 1.377 203 M HN 0.119 nan 8.290 nan 0.000 0.415 204 V N 0.233 120.240 119.914 0.155 0.000 2.358 204 V HA -0.206 3.921 4.120 0.012 0.000 0.246 204 V C 2.591 178.744 176.094 0.098 0.000 1.047 204 V CA 1.949 64.281 62.300 0.053 0.000 1.035 204 V CB -1.117 30.691 31.823 -0.024 0.000 0.658 204 V HN 0.500 nan 8.190 nan 0.000 0.452 205 A N -0.040 122.828 122.820 0.079 0.000 1.972 205 A HA -0.074 4.253 4.320 0.012 0.000 0.219 205 A C 2.389 180.014 177.584 0.069 0.000 1.169 205 A CA 1.904 53.973 52.037 0.054 0.000 0.635 205 A CB -0.642 18.384 19.000 0.042 0.000 0.810 205 A HN 0.559 nan 8.150 nan 0.000 0.446 206 A N -1.227 121.657 122.820 0.106 0.000 1.930 206 A HA -0.161 4.167 4.320 0.012 0.000 0.217 206 A C 2.107 179.798 177.584 0.179 0.000 1.175 206 A CA 1.232 53.338 52.037 0.116 0.000 0.627 206 A CB -0.855 18.216 19.000 0.119 0.000 0.815 206 A HN 0.877 nan 8.150 nan 0.000 0.443 207 W N 0.332 121.607 121.300 -0.043 0.000 2.379 207 W HA -0.149 4.519 4.660 0.013 0.000 0.307 207 W C 2.439 178.913 176.519 -0.075 0.000 1.200 207 W CA 1.426 58.728 57.345 -0.070 0.000 1.297 207 W CB -0.178 29.221 29.460 -0.101 0.000 1.140 207 W HN 0.389 nan 8.180 nan 0.000 0.507 208 S N 0.553 116.201 115.700 -0.087 0.000 2.359 208 S HA -0.345 4.132 4.470 0.012 0.000 0.224 208 S C 1.820 176.308 174.600 -0.187 0.000 1.035 208 S CA 2.175 60.235 58.200 -0.233 0.000 1.018 208 S CB -0.573 62.559 63.200 -0.112 0.000 0.876 208 S HN 0.440 nan 8.310 nan 0.000 0.448 209 Q N 1.520 121.272 119.800 -0.081 0.000 2.084 209 Q HA -0.058 4.290 4.340 0.012 0.000 0.202 209 Q C 2.178 178.131 176.000 -0.079 0.000 0.978 209 Q CA 1.975 57.743 55.803 -0.059 0.000 0.844 209 Q CB -0.542 28.190 28.738 -0.010 0.000 0.898 209 Q HN 0.610 nan 8.270 nan 0.000 0.426 210 R N -0.500 119.961 120.500 -0.065 0.000 2.096 210 R HA -0.095 4.253 4.340 0.012 0.000 0.235 210 R C 2.175 178.353 176.300 -0.202 0.000 1.127 210 R CA 1.431 57.489 56.100 -0.070 0.000 0.968 210 R CB -0.338 29.990 30.300 0.047 0.000 0.861 210 R HN 0.404 nan 8.270 nan 0.000 0.440 211 L N 0.664 121.662 121.223 -0.375 0.000 2.191 211 L HA -0.185 4.162 4.340 0.012 0.000 0.212 211 L C 2.488 179.191 176.870 -0.279 0.000 1.103 211 L CA 1.270 55.828 54.840 -0.470 0.000 0.769 211 L CB -0.354 41.299 42.059 -0.676 0.000 0.908 211 L HN 0.353 nan 8.230 nan 0.000 0.438 212 Q N -0.529 119.162 119.800 -0.181 0.000 2.181 212 Q HA -0.188 4.159 4.340 0.012 0.000 0.205 212 Q C 1.405 177.378 176.000 -0.046 0.000 0.980 212 Q CA 1.974 57.725 55.803 -0.088 0.000 0.862 212 Q CB -0.138 28.563 28.738 -0.061 0.000 0.905 212 Q HN 0.587 nan 8.270 nan 0.000 0.429 213 T N -2.855 111.654 114.554 -0.075 0.000 3.228 213 T HA 0.206 4.564 4.350 0.012 0.000 0.278 213 T C 1.081 175.727 174.700 -0.091 0.000 1.014 213 T CA -0.377 61.702 62.100 -0.035 0.000 0.904 213 T CB 0.115 68.973 68.868 -0.016 0.000 1.110 213 T HN 0.025 nan 8.240 nan 0.000 0.541 214 I N 0.562 120.985 120.570 -0.244 0.000 2.454 214 I HA 0.085 4.262 4.170 0.012 0.000 0.254 214 I C 1.273 177.156 176.117 -0.390 0.000 1.156 214 I CA 0.914 61.975 61.300 -0.398 0.000 1.433 214 I CB -0.267 37.339 38.000 -0.657 0.000 1.082 214 I HN 0.453 nan 8.210 nan 0.000 0.432 215 W N 0.282 121.565 121.300 -0.029 0.000 2.937 215 W HA 0.024 4.692 4.660 0.012 0.000 0.245 215 W C 2.303 178.817 176.519 -0.008 0.000 1.306 215 W CA 0.159 57.494 57.345 -0.016 0.000 1.470 215 W CB -0.268 29.180 29.460 -0.020 0.000 1.132 215 W HN -0.001 nan 8.180 nan 0.000 0.675 216 K N 1.092 121.570 120.400 0.129 0.000 2.379 216 K HA 0.018 4.346 4.320 0.012 0.000 0.194 216 K C 0.086 176.714 176.600 0.046 0.000 1.031 216 K CA 0.290 56.628 56.287 0.085 0.000 1.037 216 K CB 0.179 32.715 32.500 0.060 0.000 0.824 216 K HN 0.127 nan 8.250 nan 0.000 0.516 217 E N 1.460 121.669 120.200 0.015 0.000 2.390 217 E HA 0.030 4.387 4.350 0.012 0.000 0.261 217 E C -0.445 176.164 176.600 0.014 0.000 1.076 217 E CA -0.005 56.395 56.400 0.001 0.000 0.905 217 E CB 0.810 30.490 29.700 -0.033 0.000 0.984 217 E HN 0.117 nan 8.360 nan 0.000 0.427 218 E N 2.280 122.486 120.200 0.010 0.000 2.222 218 E HA 0.308 4.665 4.350 0.012 0.000 0.272 218 E C -2.083 174.508 176.600 -0.015 0.000 0.982 218 E CA -2.034 54.371 56.400 0.008 0.000 0.842 218 E CB 0.910 30.617 29.700 0.012 0.000 1.144 218 E HN 0.333 nan 8.360 nan 0.000 0.397 219 P HA 0.234 nan 4.420 nan 0.000 0.274 219 P C 0.237 177.465 177.300 -0.120 0.000 1.256 219 P CA -0.376 62.681 63.100 -0.072 0.000 0.795 219 P CB 0.586 32.248 31.700 -0.062 0.000 1.038 220 I N -2.127 118.302 120.570 -0.235 0.000 2.886 220 I HA 0.430 4.607 4.170 0.012 0.000 0.299 220 I C -2.194 173.719 176.117 -0.340 0.000 1.044 220 I CA -2.721 58.350 61.300 -0.382 0.000 1.310 220 I CB 0.452 37.900 38.000 -0.921 0.000 1.441 220 I HN 0.099 nan 8.210 nan 0.000 0.578 221 P HA 0.119 nan 4.420 nan 0.000 0.283 221 P C -0.537 176.688 177.300 -0.125 0.000 1.412 221 P CA -0.295 62.749 63.100 -0.093 0.000 0.912 221 P CB 0.658 32.398 31.700 0.067 0.000 1.132 222 C N 5.498 124.733 119.300 -0.107 0.000 2.645 222 C HA 0.285 4.752 4.460 0.012 0.000 0.451 222 C C 0.927 176.184 174.990 0.445 0.000 1.018 222 C CA 0.275 59.356 59.018 0.105 0.000 1.180 222 C CB -2.329 25.435 27.740 0.041 0.000 1.563 222 C HN 0.686 nan 8.230 nan 0.000 0.551 223 T N 0.230 115.075 114.554 0.485 0.000 2.888 223 T HA 0.646 5.003 4.350 0.012 0.000 0.288 223 T C 1.041 176.106 174.700 0.608 0.000 1.063 223 T CA -0.041 62.349 62.100 0.483 0.000 1.010 223 T CB 1.528 70.614 68.868 0.363 0.000 1.214 223 T HN 0.404 nan 8.240 nan 0.000 0.533 224 A N 0.015 123.086 122.820 0.418 0.000 1.933 224 A HA -0.122 4.205 4.320 0.012 0.000 0.218 224 A C 2.202 179.941 177.584 0.259 0.000 1.175 224 A CA 1.872 54.043 52.037 0.223 0.000 0.628 224 A CB -1.522 17.556 19.000 0.130 0.000 0.814 224 A HN 1.062 nan 8.150 nan 0.000 0.444 225 H N -2.400 116.796 119.070 0.209 0.000 2.353 225 H HA -0.227 4.336 4.556 0.012 0.000 0.300 225 H C 2.036 177.449 175.328 0.141 0.000 1.090 225 H CA 2.170 58.314 56.048 0.159 0.000 1.327 225 H CB -0.381 29.462 29.762 0.135 0.000 1.383 225 H HN 0.700 nan 8.280 nan 0.000 0.508 226 W N 1.493 122.799 121.300 0.009 0.000 2.338 226 W HA -0.204 4.463 4.660 0.011 0.000 0.304 226 W C 2.284 178.623 176.519 -0.300 0.000 1.212 226 W CA 2.255 59.516 57.345 -0.139 0.000 1.264 226 W CB -0.431 28.983 29.460 -0.076 0.000 1.142 226 W HN 0.353 nan 8.180 nan 0.000 0.512 227 H N -2.365 116.675 119.070 -0.051 0.000 2.403 227 H HA 0.003 4.568 4.556 0.014 0.000 0.298 227 H C 1.325 176.174 175.328 -0.799 0.000 1.059 227 H CA 2.217 57.955 56.048 -0.516 0.000 1.363 227 H CB -0.403 28.889 29.762 -0.784 0.000 1.410 227 H HN 0.121 nan 8.280 nan 0.000 0.528 228 F N -1.177 118.794 119.950 0.035 0.000 2.752 228 F HA 0.362 4.897 4.527 0.012 0.000 0.310 228 F C 1.560 177.321 175.800 -0.065 0.000 1.097 228 F CA 0.543 58.550 58.000 0.011 0.000 1.238 228 F CB 0.359 39.266 39.000 -0.155 0.000 1.061 228 F HN 0.285 nan 8.300 nan 0.000 0.591 229 G N 0.670 109.397 108.800 -0.123 0.000 2.632 229 G HA2 0.160 4.127 3.960 0.012 0.000 0.224 229 G HA3 0.160 4.127 3.960 0.012 0.000 0.224 229 G C -0.595 174.296 174.900 -0.015 0.000 1.341 229 G CA -0.148 44.807 45.100 -0.242 0.000 0.880 229 G HN 0.478 nan 8.290 nan 0.000 0.566 230 Q N 0.000 119.828 119.800 0.047 0.000 2.315 230 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 230 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 230 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481