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 2f1k_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIGVVGLGL IGASLAGDLR RRGHYLIGVS RQQSTCEKAV ERQLVDEAGQ DATA SEQUENCE DLSLLQTAKI IFLCTPIQLI LPTLEKLIPH LSPTAIVTDV ASVKTAIAEP DATA SEQUENCE ASQLWSGFIG GHPXAGTAAQ GIDGAEENLF VNAPYVLTPT EYTDPEQLAX DATA SEQUENCE LRSVLEPLGV KIYLCTPADH DQAVAWISHL PVMVSAALIQ ACAGEKDGDI DATA SEQUENCE LKLAQNLASS GFRDTSRVGG GNPELGTMMA TYNQRALLKS LQDYRQHLDQ DATA SEQUENCE LITLISNQQW PELHRLLQQT NGDRDKYVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.461 176.300 0.269 0.000 1.140 1 M CA 0.000 55.478 55.300 0.297 0.000 0.988 1 M CB 0.000 32.739 32.600 0.232 0.000 1.302 2 K N 2.189 122.695 120.400 0.178 0.000 2.316 2 K HA 0.647 4.969 4.320 0.004 0.000 0.289 2 K C -1.147 175.539 176.600 0.143 0.000 1.070 2 K CA 0.133 56.541 56.287 0.201 0.000 0.928 2 K CB 0.520 33.108 32.500 0.146 0.000 1.039 2 K HN 0.412 nan 8.250 nan 0.000 0.480 3 I N 1.721 122.379 120.570 0.147 0.000 2.465 3 I HA 0.305 4.477 4.170 0.004 0.000 0.291 3 I C 0.432 176.612 176.117 0.105 0.000 1.014 3 I CA -0.869 60.493 61.300 0.102 0.000 1.093 3 I CB 2.154 40.197 38.000 0.071 0.000 1.267 3 I HN 0.599 nan 8.210 nan 0.000 0.431 4 G N 4.746 113.609 108.800 0.105 0.000 2.389 4 G HA2 0.650 4.612 3.960 0.004 0.000 0.328 4 G HA3 0.650 4.612 3.960 0.004 0.000 0.328 4 G C -1.113 173.869 174.900 0.138 0.000 1.133 4 G CA -0.393 44.759 45.100 0.087 0.000 0.891 4 G HN 0.336 nan 8.290 nan 0.000 0.485 5 V N 1.613 121.581 119.914 0.091 0.000 2.525 5 V HA 0.356 4.479 4.120 0.004 0.000 0.299 5 V C -0.400 175.729 176.094 0.058 0.000 1.034 5 V CA -0.652 61.708 62.300 0.100 0.000 0.863 5 V CB 1.804 33.649 31.823 0.038 0.000 0.999 5 V HN 0.583 nan 8.190 nan 0.000 0.423 6 V N 3.267 123.221 119.914 0.067 0.000 2.347 6 V HA 0.868 4.990 4.120 0.004 0.000 0.280 6 V C 0.658 176.774 176.094 0.037 0.000 1.021 6 V CA 0.138 62.460 62.300 0.038 0.000 0.847 6 V CB 0.943 32.782 31.823 0.027 0.000 0.990 6 V HN 1.304 nan 8.190 nan 0.000 0.444 7 G N 4.838 113.651 108.800 0.022 0.000 2.780 7 G HA2 -0.138 3.824 3.960 0.004 0.000 0.364 7 G HA3 -0.138 3.824 3.960 0.004 0.000 0.364 7 G C -0.623 174.288 174.900 0.018 0.000 1.045 7 G CA -0.816 44.295 45.100 0.018 0.000 1.202 7 G HN 0.708 nan 8.290 nan 0.000 0.534 8 L N 2.508 123.737 121.223 0.010 0.000 2.648 8 L HA 0.457 4.799 4.340 0.004 0.000 0.238 8 L C 1.550 178.425 176.870 0.008 0.000 1.316 8 L CA 0.245 55.089 54.840 0.007 0.000 1.241 8 L CB -0.214 41.844 42.059 -0.001 0.000 1.499 8 L HN 0.621 nan 8.230 nan 0.000 0.411 9 G N -0.308 108.501 108.800 0.015 0.000 2.641 9 G HA2 0.239 4.202 3.960 0.004 0.000 0.239 9 G HA3 0.239 4.202 3.960 0.004 0.000 0.239 9 G C 0.730 175.642 174.900 0.020 0.000 1.402 9 G CA -0.599 44.510 45.100 0.015 0.000 1.046 9 G HN 0.279 nan 8.290 nan 0.000 0.565 10 L N -0.481 120.754 121.223 0.020 0.000 1.989 10 L HA -0.095 4.248 4.340 0.004 0.000 0.211 10 L C 2.670 179.570 176.870 0.050 0.000 1.071 10 L CA 1.413 56.264 54.840 0.018 0.000 0.749 10 L CB -0.235 41.827 42.059 0.005 0.000 0.890 10 L HN 0.365 nan 8.230 nan 0.000 0.431 11 I N 0.029 120.650 120.570 0.084 0.000 2.163 11 I HA -0.180 3.992 4.170 0.004 0.000 0.240 11 I C 2.679 178.878 176.117 0.137 0.000 1.081 11 I CA 1.584 62.987 61.300 0.173 0.000 1.353 11 I CB -2.191 35.905 38.000 0.160 0.000 1.054 11 I HN 0.422 nan 8.210 nan 0.000 0.407 12 G N 0.603 109.441 108.800 0.064 0.000 2.421 12 G HA2 -0.188 3.774 3.960 0.004 0.000 0.216 12 G HA3 -0.188 3.774 3.960 0.004 0.000 0.216 12 G C 1.836 176.742 174.900 0.010 0.000 1.171 12 G CA 1.015 46.127 45.100 0.021 0.000 0.775 12 G HN 0.494 nan 8.290 nan 0.000 0.543 13 A N 0.477 123.311 122.820 0.024 0.000 1.968 13 A HA 0.120 4.443 4.320 0.004 0.000 0.217 13 A C 2.688 180.291 177.584 0.031 0.000 1.169 13 A CA 2.050 54.095 52.037 0.013 0.000 0.638 13 A CB -0.422 18.583 19.000 0.008 0.000 0.812 13 A HN 0.300 nan 8.150 nan 0.000 0.446 14 S N -0.018 115.727 115.700 0.074 0.000 2.355 14 S HA -0.077 4.395 4.470 0.004 0.000 0.222 14 S C 1.856 176.587 174.600 0.219 0.000 1.031 14 S CA 1.345 59.619 58.200 0.123 0.000 0.993 14 S CB -0.447 62.807 63.200 0.091 0.000 0.859 14 S HN 0.507 nan 8.310 nan 0.000 0.453 15 L N 1.256 122.606 121.223 0.212 0.000 1.989 15 L HA -0.191 4.151 4.340 0.004 0.000 0.211 15 L C 2.853 179.662 176.870 -0.102 0.000 1.071 15 L CA 1.330 56.145 54.840 -0.042 0.000 0.749 15 L CB -0.815 41.016 42.059 -0.380 0.000 0.890 15 L HN 0.332 nan 8.230 nan 0.000 0.431 16 A N 0.307 123.071 122.820 -0.093 0.000 1.884 16 A HA -0.245 4.077 4.320 0.004 0.000 0.219 16 A C 2.371 179.936 177.584 -0.031 0.000 1.197 16 A CA 2.225 54.218 52.037 -0.073 0.000 0.637 16 A CB -1.538 17.432 19.000 -0.050 0.000 0.827 16 A HN 0.498 nan 8.150 nan 0.000 0.450 17 G N -0.634 108.164 108.800 -0.004 0.000 2.446 17 G HA2 -0.268 3.694 3.960 0.004 0.000 0.217 17 G HA3 -0.268 3.694 3.960 0.004 0.000 0.217 17 G C 1.202 176.116 174.900 0.023 0.000 1.168 17 G CA 1.307 46.411 45.100 0.008 0.000 0.771 17 G HN 0.472 nan 8.290 nan 0.000 0.551 18 D N 0.316 120.744 120.400 0.046 0.000 2.117 18 D HA -0.029 4.613 4.640 0.004 0.000 0.198 18 D C 2.677 179.010 176.300 0.055 0.000 0.982 18 D CA 0.393 54.429 54.000 0.061 0.000 0.828 18 D CB -0.232 40.636 40.800 0.114 0.000 0.967 18 D HN 0.293 nan 8.370 nan 0.000 0.464 19 L N 0.192 121.435 121.223 0.033 0.000 2.056 19 L HA -0.090 4.252 4.340 0.004 0.000 0.207 19 L C 2.605 179.578 176.870 0.172 0.000 1.078 19 L CA 0.871 55.779 54.840 0.113 0.000 0.749 19 L CB -0.236 41.816 42.059 -0.012 0.000 0.901 19 L HN -0.052 nan 8.230 nan 0.000 0.433 20 R N 0.285 120.830 120.500 0.074 0.000 2.096 20 R HA -0.128 4.215 4.340 0.004 0.000 0.235 20 R C 2.401 178.718 176.300 0.029 0.000 1.127 20 R CA 1.222 57.350 56.100 0.047 0.000 0.968 20 R CB -0.015 30.281 30.300 -0.006 0.000 0.861 20 R HN 0.264 nan 8.270 nan 0.000 0.440 21 R N -0.350 120.166 120.500 0.026 0.000 2.189 21 R HA 0.009 4.351 4.340 0.004 0.000 0.223 21 R C 1.903 178.204 176.300 0.001 0.000 1.092 21 R CA 0.600 56.707 56.100 0.012 0.000 0.989 21 R CB 0.021 30.330 30.300 0.015 0.000 0.876 21 R HN 0.077 nan 8.270 nan 0.000 0.457 22 R N -0.475 120.031 120.500 0.011 0.000 2.276 22 R HA 0.030 4.372 4.340 0.004 0.000 0.203 22 R C 1.164 177.363 176.300 -0.169 0.000 1.017 22 R CA 0.961 57.034 56.100 -0.045 0.000 1.010 22 R CB 0.266 30.576 30.300 0.017 0.000 0.900 22 R HN 0.493 nan 8.270 nan 0.000 0.469 23 G N 0.450 109.173 108.800 -0.128 0.000 2.184 23 G HA2 -0.184 3.779 3.960 0.004 0.000 0.206 23 G HA3 -0.184 3.779 3.960 0.004 0.000 0.206 23 G C 0.012 174.834 174.900 -0.130 0.000 0.995 23 G CA -0.378 44.645 45.100 -0.128 0.000 0.651 23 G HN 0.347 nan 8.290 nan 0.000 0.511 24 H N -0.771 118.327 119.070 0.047 0.000 2.679 24 H HA 0.329 4.886 4.556 0.001 0.000 0.369 24 H C -0.210 175.176 175.328 0.097 0.000 1.178 24 H CA 0.281 56.374 56.048 0.075 0.000 1.419 24 H CB 0.804 30.602 29.762 0.060 0.000 1.458 24 H HN 0.216 nan 8.280 nan 0.000 0.605 25 Y N 2.491 122.882 120.300 0.153 0.000 2.367 25 Y HA 0.160 4.711 4.550 0.001 0.000 0.342 25 Y C -0.928 175.023 175.900 0.084 0.000 0.979 25 Y CA -0.630 57.522 58.100 0.088 0.000 1.161 25 Y CB 0.308 38.805 38.460 0.063 0.000 1.155 25 Y HN 0.329 nan 8.280 nan 0.000 0.503 26 L N 8.615 129.616 121.223 -0.369 0.000 2.296 26 L HA 0.446 4.789 4.340 0.004 0.000 0.286 26 L C -0.682 176.032 176.870 -0.261 0.000 1.023 26 L CA -0.557 54.164 54.840 -0.199 0.000 0.812 26 L CB 1.319 43.302 42.059 -0.127 0.000 1.223 26 L HN 0.698 nan 8.230 nan 0.000 0.421 27 I N 2.894 123.416 120.570 -0.080 0.000 2.382 27 I HA 0.398 4.571 4.170 0.004 0.000 0.285 27 I C 0.629 176.738 176.117 -0.014 0.000 1.007 27 I CA -0.351 60.930 61.300 -0.031 0.000 1.142 27 I CB 1.953 39.990 38.000 0.062 0.000 1.289 27 I HN 0.595 nan 8.210 nan 0.000 0.453 28 G N 5.418 114.202 108.800 -0.027 0.000 2.371 28 G HA2 0.642 4.604 3.960 0.004 0.000 0.326 28 G HA3 0.642 4.604 3.960 0.004 0.000 0.326 28 G C -0.946 173.948 174.900 -0.010 0.000 1.127 28 G CA -0.367 44.724 45.100 -0.015 0.000 0.885 28 G HN 0.325 nan 8.290 nan 0.000 0.477 29 V N 0.852 120.764 119.914 -0.004 0.000 2.588 29 V HA 0.758 4.881 4.120 0.004 0.000 0.304 29 V C -0.047 176.045 176.094 -0.005 0.000 1.042 29 V CA -0.569 61.726 62.300 -0.009 0.000 0.877 29 V CB 1.664 33.478 31.823 -0.015 0.000 0.996 29 V HN 0.834 nan 8.190 nan 0.000 0.425 30 S N 2.348 118.044 115.700 -0.007 0.000 2.607 30 S HA 0.480 4.953 4.470 0.004 0.000 0.273 30 S C 0.638 175.235 174.600 -0.006 0.000 1.148 30 S CA -0.640 57.558 58.200 -0.004 0.000 0.833 30 S CB 2.238 65.436 63.200 -0.003 0.000 1.130 30 S HN 0.790 nan 8.310 nan 0.000 0.470 31 R N 0.851 121.348 120.500 -0.004 0.000 2.073 31 R HA 0.058 4.400 4.340 0.004 0.000 0.234 31 R C 0.072 176.369 176.300 -0.005 0.000 1.134 31 R CA 1.291 57.389 56.100 -0.004 0.000 0.952 31 R CB -0.094 30.205 30.300 -0.002 0.000 0.850 31 R HN 0.623 nan 8.270 nan 0.000 0.433 32 Q N 0.193 119.990 119.800 -0.004 0.000 2.257 32 Q HA 0.013 4.355 4.340 0.004 0.000 0.255 32 Q C 0.074 176.071 176.000 -0.005 0.000 0.920 32 Q CA -0.464 55.336 55.803 -0.004 0.000 0.927 32 Q CB 2.012 30.748 28.738 -0.003 0.000 1.229 32 Q HN 0.078 nan 8.270 nan 0.000 0.433 33 Q N 1.481 121.278 119.800 -0.005 0.000 2.096 33 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 33 Q C 1.810 177.807 176.000 -0.005 0.000 0.982 33 Q CA 2.563 58.363 55.803 -0.005 0.000 0.850 33 Q CB -0.098 28.637 28.738 -0.005 0.000 0.901 33 Q HN 0.798 nan 8.270 nan 0.000 0.422 34 S N -1.748 113.950 115.700 -0.004 0.000 2.383 34 S HA -0.166 4.306 4.470 0.004 0.000 0.229 34 S C 2.023 176.620 174.600 -0.005 0.000 1.030 34 S CA 1.560 59.757 58.200 -0.004 0.000 1.002 34 S CB -0.925 62.273 63.200 -0.003 0.000 0.829 34 S HN 0.407 nan 8.310 nan 0.000 0.467 35 T N 1.667 116.218 114.554 -0.005 0.000 2.746 35 T HA -0.080 4.273 4.350 0.004 0.000 0.267 35 T C 2.067 176.762 174.700 -0.008 0.000 1.039 35 T CA 1.477 63.574 62.100 -0.006 0.000 1.142 35 T CB -0.853 68.012 68.868 -0.004 0.000 0.866 35 T HN 0.582 nan 8.240 nan 0.000 0.444 36 C N 1.544 120.840 119.300 -0.008 0.000 2.429 36 C HA -0.053 4.409 4.460 0.004 0.000 0.277 36 C C 2.725 177.708 174.990 -0.011 0.000 1.262 36 C CA 0.479 59.490 59.018 -0.011 0.000 1.733 36 C CB -1.054 26.680 27.740 -0.011 0.000 2.010 36 C HN 0.643 nan 8.230 nan 0.000 0.483 37 E N 0.936 121.131 120.200 -0.009 0.000 2.072 37 E HA -0.192 4.160 4.350 0.004 0.000 0.191 37 E C 2.136 178.730 176.600 -0.009 0.000 0.985 37 E CA 1.058 57.453 56.400 -0.008 0.000 0.801 37 E CB -0.150 29.547 29.700 -0.006 0.000 0.750 37 E HN 0.614 nan 8.360 nan 0.000 0.452 38 K N 0.788 121.183 120.400 -0.008 0.000 2.063 38 K HA -0.143 4.179 4.320 0.004 0.000 0.208 38 K C 2.213 178.806 176.600 -0.011 0.000 1.048 38 K CA 1.254 57.536 56.287 -0.009 0.000 0.928 38 K CB -0.193 32.303 32.500 -0.007 0.000 0.713 38 K HN 0.069 nan 8.250 nan 0.000 0.442 39 A N 0.879 123.691 122.820 -0.013 0.000 1.902 39 A HA -0.133 4.189 4.320 0.004 0.000 0.217 39 A C 2.370 179.940 177.584 -0.024 0.000 1.181 39 A CA 1.521 53.547 52.037 -0.018 0.000 0.623 39 A CB -0.632 18.357 19.000 -0.020 0.000 0.818 39 A HN 0.081 nan 8.150 nan 0.000 0.443 40 V N -0.122 119.778 119.914 -0.023 0.000 2.307 40 V HA -0.249 3.873 4.120 0.004 0.000 0.245 40 V C 2.376 178.460 176.094 -0.018 0.000 1.045 40 V CA 2.204 64.490 62.300 -0.024 0.000 1.024 40 V CB -0.917 30.895 31.823 -0.020 0.000 0.651 40 V HN 0.636 nan 8.190 nan 0.000 0.449 41 E N 0.081 120.273 120.200 -0.013 0.000 2.097 41 E HA -0.237 4.116 4.350 0.004 0.000 0.196 41 E C 2.254 178.848 176.600 -0.010 0.000 1.000 41 E CA 1.315 57.709 56.400 -0.010 0.000 0.804 41 E CB -0.188 29.507 29.700 -0.008 0.000 0.740 41 E HN 0.502 nan 8.360 nan 0.000 0.454 42 R N 0.258 120.750 120.500 -0.012 0.000 2.313 42 R HA 0.023 4.365 4.340 0.004 0.000 0.199 42 R C 0.015 176.307 176.300 -0.014 0.000 0.958 42 R CA 0.137 56.230 56.100 -0.011 0.000 1.047 42 R CB 0.300 30.593 30.300 -0.011 0.000 0.955 42 R HN 0.109 nan 8.270 nan 0.000 0.481 43 Q N -0.443 119.346 119.800 -0.018 0.000 2.494 43 Q HA -0.205 4.137 4.340 0.004 0.000 0.272 43 Q C 0.565 176.550 176.000 -0.026 0.000 1.145 43 Q CA 0.785 56.575 55.803 -0.022 0.000 0.943 43 Q CB -2.003 26.726 28.738 -0.014 0.000 1.338 43 Q HN 0.458 nan 8.270 nan 0.000 0.492 44 L N -1.208 119.998 121.223 -0.029 0.000 2.375 44 L HA 0.094 4.437 4.340 0.004 0.000 0.215 44 L C 1.239 178.080 176.870 -0.049 0.000 1.108 44 L CA 0.857 55.680 54.840 -0.029 0.000 0.830 44 L CB 0.263 42.310 42.059 -0.020 0.000 0.959 44 L HN 0.188 nan 8.230 nan 0.000 0.457 45 V N -5.989 113.884 119.914 -0.067 0.000 3.130 45 V HA 0.401 4.523 4.120 0.004 0.000 0.310 45 V C -0.170 175.832 176.094 -0.153 0.000 1.158 45 V CA -0.830 61.404 62.300 -0.111 0.000 1.029 45 V CB 2.226 33.995 31.823 -0.090 0.000 1.057 45 V HN -0.067 nan 8.190 nan 0.000 0.436 46 D N 0.317 120.547 120.400 -0.283 0.000 2.240 46 D HA 0.161 4.803 4.640 0.004 0.000 0.206 46 D C 0.211 176.406 176.300 -0.174 0.000 0.963 46 D CA 1.051 54.856 54.000 -0.325 0.000 0.863 46 D CB 0.852 41.124 40.800 -0.879 0.000 0.973 46 D HN 0.791 nan 8.370 nan 0.000 0.501 47 E N -0.378 119.730 120.200 -0.153 0.000 2.340 47 E HA 0.677 5.030 4.350 0.004 0.000 0.273 47 E C -1.328 175.247 176.600 -0.043 0.000 0.891 47 E CA -0.791 55.581 56.400 -0.046 0.000 0.757 47 E CB 3.044 32.753 29.700 0.014 0.000 1.231 47 E HN -0.031 nan 8.360 nan 0.000 0.439 48 A N 1.200 124.006 122.820 -0.022 0.000 2.488 48 A HA 0.857 5.180 4.320 0.004 0.000 0.295 48 A C -0.668 176.908 177.584 -0.013 0.000 1.045 48 A CA -0.095 51.930 52.037 -0.020 0.000 0.703 48 A CB 1.895 20.882 19.000 -0.022 0.000 1.271 48 A HN 0.653 nan 8.150 nan 0.000 0.400 49 G N -0.354 108.437 108.800 -0.015 0.000 2.600 49 G HA2 0.486 4.448 3.960 0.004 0.000 0.293 49 G HA3 0.486 4.448 3.960 0.004 0.000 0.293 49 G C -0.366 174.522 174.900 -0.020 0.000 1.408 49 G CA -0.391 44.700 45.100 -0.016 0.000 0.782 49 G HN 0.587 nan 8.290 nan 0.000 0.482 50 Q N -0.799 118.988 119.800 -0.022 0.000 2.392 50 Q HA 0.117 4.460 4.340 0.004 0.000 0.203 50 Q C -0.250 175.728 176.000 -0.038 0.000 0.917 50 Q CA 0.164 55.953 55.803 -0.023 0.000 0.939 50 Q CB 0.633 29.360 28.738 -0.017 0.000 1.063 50 Q HN 0.398 nan 8.270 nan 0.000 0.516 51 D N 0.325 120.694 120.400 -0.052 0.000 2.317 51 D HA 0.111 4.753 4.640 0.004 0.000 0.234 51 D C 0.595 176.814 176.300 -0.136 0.000 1.112 51 D CA -0.127 53.819 54.000 -0.091 0.000 0.840 51 D CB 1.265 42.012 40.800 -0.088 0.000 1.078 51 D HN 0.111 nan 8.370 nan 0.000 0.486 52 L N 2.681 123.794 121.223 -0.183 0.000 2.353 52 L HA -0.179 4.163 4.340 0.004 0.000 0.220 52 L C 2.431 179.085 176.870 -0.360 0.000 1.133 52 L CA 0.765 55.482 54.840 -0.205 0.000 0.798 52 L CB -0.339 41.653 42.059 -0.113 0.000 0.922 52 L HN 0.395 nan 8.230 nan 0.000 0.445 53 S N -0.085 115.265 115.700 -0.583 0.000 2.440 53 S HA -0.181 4.291 4.470 0.004 0.000 0.238 53 S C 1.860 176.373 174.600 -0.145 0.000 1.010 53 S CA 0.817 58.748 58.200 -0.448 0.000 0.972 53 S CB -0.638 62.363 63.200 -0.332 0.000 0.774 53 S HN 0.440 nan 8.310 nan 0.000 0.501 54 L N 0.194 121.350 121.223 -0.112 0.000 2.261 54 L HA 0.020 4.363 4.340 0.004 0.000 0.216 54 L C 1.905 178.774 176.870 -0.002 0.000 1.114 54 L CA 1.010 55.829 54.840 -0.035 0.000 0.777 54 L CB -0.424 41.621 42.059 -0.024 0.000 0.910 54 L HN 0.379 nan 8.230 nan 0.000 0.440 55 L N -0.516 120.697 121.223 -0.017 0.000 2.592 55 L HA -0.029 4.314 4.340 0.004 0.000 0.227 55 L C 2.346 179.234 176.870 0.030 0.000 1.127 55 L CA -0.037 54.811 54.840 0.012 0.000 0.884 55 L CB -0.229 41.828 42.059 -0.004 0.000 1.065 55 L HN 0.380 nan 8.230 nan 0.000 0.457 56 Q N -0.160 119.663 119.800 0.039 0.000 2.291 56 Q HA -0.175 4.167 4.340 0.004 0.000 0.206 56 Q C 1.604 177.634 176.000 0.049 0.000 0.976 56 Q CA 1.879 57.715 55.803 0.055 0.000 0.875 56 Q CB -0.554 28.225 28.738 0.068 0.000 0.927 56 Q HN 0.489 nan 8.270 nan 0.000 0.450 57 T N -2.853 111.728 114.554 0.046 0.000 3.060 57 T HA 0.509 4.861 4.350 0.004 0.000 0.249 57 T C 0.750 175.481 174.700 0.052 0.000 1.079 57 T CA -0.004 62.121 62.100 0.042 0.000 1.013 57 T CB 0.315 69.198 68.868 0.025 0.000 0.975 57 T HN 0.385 nan 8.240 nan 0.000 0.518 58 A N 1.685 124.539 122.820 0.057 0.000 2.477 58 A HA 0.498 4.821 4.320 0.004 0.000 0.246 58 A C 1.229 178.841 177.584 0.046 0.000 1.078 58 A CA -0.515 51.558 52.037 0.061 0.000 0.770 58 A CB 0.440 19.472 19.000 0.053 0.000 1.011 58 A HN 0.164 nan 8.150 nan 0.000 0.494 59 K N 1.064 121.492 120.400 0.046 0.000 2.334 59 K HA 0.328 4.650 4.320 0.004 0.000 0.195 59 K C -0.076 176.527 176.600 0.005 0.000 1.045 59 K CA 0.856 57.164 56.287 0.037 0.000 1.004 59 K CB 0.147 32.670 32.500 0.040 0.000 0.837 59 K HN 0.721 nan 8.250 nan 0.000 0.510 60 I N 1.164 121.719 120.570 -0.025 0.000 2.533 60 I HA 0.357 4.530 4.170 0.004 0.000 0.290 60 I C -0.858 175.190 176.117 -0.115 0.000 1.056 60 I CA -0.786 60.443 61.300 -0.118 0.000 1.057 60 I CB 2.208 40.103 38.000 -0.175 0.000 1.240 60 I HN -0.237 nan 8.210 nan 0.000 0.423 61 I N 5.507 125.961 120.570 -0.193 0.000 2.436 61 I HA 0.376 4.548 4.170 0.004 0.000 0.289 61 I C -1.051 174.946 176.117 -0.200 0.000 1.010 61 I CA -0.378 60.857 61.300 -0.108 0.000 1.098 61 I CB 1.725 39.678 38.000 -0.078 0.000 1.266 61 I HN 0.307 nan 8.210 nan 0.000 0.434 62 F N 6.354 126.282 119.950 -0.035 0.000 2.404 62 F HA 0.450 4.976 4.527 -0.001 0.000 0.354 62 F C -0.052 175.748 175.800 -0.001 0.000 1.122 62 F CA -0.573 57.414 58.000 -0.022 0.000 1.080 62 F CB 1.045 40.031 39.000 -0.024 0.000 1.131 62 F HN 0.119 nan 8.300 nan 0.000 0.471 63 L N 4.252 125.577 121.223 0.169 0.000 2.257 63 L HA 0.302 4.644 4.340 0.004 0.000 0.290 63 L C -0.344 176.599 176.870 0.121 0.000 1.044 63 L CA -0.284 54.630 54.840 0.123 0.000 0.810 63 L CB 0.824 42.956 42.059 0.121 0.000 1.193 63 L HN 0.796 nan 8.230 nan 0.000 0.425 64 C N 0.541 119.895 119.300 0.089 0.000 3.101 64 C HA 0.164 4.627 4.460 0.004 0.000 0.253 64 C C 1.328 176.340 174.990 0.037 0.000 1.754 64 C CA -0.587 58.472 59.018 0.069 0.000 1.756 64 C CB -0.554 27.229 27.740 0.071 0.000 3.227 64 C HN 0.849 nan 8.230 nan 0.000 0.483 65 T N -0.751 113.818 114.554 0.024 0.000 2.754 65 T HA 0.415 4.768 4.350 0.004 0.000 0.286 65 T C -2.616 172.074 174.700 -0.016 0.000 0.997 65 T CA -1.021 61.081 62.100 0.004 0.000 0.982 65 T CB -0.097 68.770 68.868 -0.002 0.000 1.027 65 T HN 0.000 nan 8.240 nan 0.000 0.529 66 P HA 0.164 nan 4.420 nan 0.000 0.267 66 P C 1.078 178.315 177.300 -0.104 0.000 1.201 66 P CA -0.192 62.874 63.100 -0.056 0.000 0.775 66 P CB 0.202 31.875 31.700 -0.046 0.000 0.854 67 I N 0.763 121.229 120.570 -0.173 0.000 2.145 67 I HA -0.346 3.826 4.170 0.004 0.000 0.244 67 I C 2.331 178.226 176.117 -0.369 0.000 1.075 67 I CA 1.721 62.835 61.300 -0.310 0.000 1.332 67 I CB -0.584 37.124 38.000 -0.487 0.000 1.033 67 I HN 0.518 nan 8.210 nan 0.000 0.410 68 Q N 1.052 120.661 119.800 -0.318 0.000 2.369 68 Q HA -0.124 4.218 4.340 0.004 0.000 0.206 68 Q C 1.840 177.809 176.000 -0.052 0.000 0.963 68 Q CA 1.512 57.220 55.803 -0.158 0.000 0.894 68 Q CB -0.355 28.399 28.738 0.028 0.000 0.965 68 Q HN 0.552 nan 8.270 nan 0.000 0.475 69 L N 0.135 121.319 121.223 -0.064 0.000 2.567 69 L HA 0.067 4.409 4.340 0.004 0.000 0.225 69 L C 2.029 178.880 176.870 -0.032 0.000 1.119 69 L CA -0.271 54.550 54.840 -0.032 0.000 0.871 69 L CB -0.001 42.044 42.059 -0.022 0.000 1.036 69 L HN 0.076 nan 8.230 nan 0.000 0.459 70 I N 0.108 120.647 120.570 -0.051 0.000 2.113 70 I HA -0.300 3.873 4.170 0.004 0.000 0.238 70 I C 2.389 178.481 176.117 -0.041 0.000 1.070 70 I CA 1.829 63.111 61.300 -0.030 0.000 1.332 70 I CB -0.787 37.196 38.000 -0.028 0.000 1.044 70 I HN 0.264 nan 8.210 nan 0.000 0.402 71 L N 0.323 121.514 121.223 -0.054 0.000 2.017 71 L HA -0.143 4.200 4.340 0.004 0.000 0.208 71 L C -0.121 176.724 176.870 -0.042 0.000 1.073 71 L CA 1.559 56.359 54.840 -0.066 0.000 0.745 71 L CB -2.122 39.906 42.059 -0.051 0.000 0.894 71 L HN 0.160 nan 8.230 nan 0.000 0.432 72 P HA -0.145 nan 4.420 nan 0.000 0.215 72 P C 1.594 178.885 177.300 -0.015 0.000 1.153 72 P CA 1.496 64.589 63.100 -0.012 0.000 0.853 72 P CB -0.084 31.614 31.700 -0.002 0.000 0.788 73 T N -0.069 114.475 114.554 -0.017 0.000 2.708 73 T HA -0.150 4.203 4.350 0.004 0.000 0.266 73 T C 1.672 176.355 174.700 -0.029 0.000 1.037 73 T CA 1.026 63.118 62.100 -0.014 0.000 1.146 73 T CB -0.971 67.894 68.868 -0.006 0.000 0.865 73 T HN 0.001 nan 8.240 nan 0.000 0.435 74 L N 1.635 122.831 121.223 -0.045 0.000 2.042 74 L HA -0.087 4.255 4.340 0.004 0.000 0.210 74 L C 2.229 179.055 176.870 -0.074 0.000 1.076 74 L CA 1.810 56.603 54.840 -0.078 0.000 0.749 74 L CB -0.777 41.219 42.059 -0.105 0.000 0.893 74 L HN 0.289 nan 8.230 nan 0.000 0.432 75 E N -0.526 119.646 120.200 -0.047 0.000 2.118 75 E HA -0.247 4.105 4.350 0.004 0.000 0.195 75 E C 2.071 178.656 176.600 -0.025 0.000 0.992 75 E CA 1.536 57.919 56.400 -0.028 0.000 0.804 75 E CB -0.177 29.512 29.700 -0.018 0.000 0.741 75 E HN 0.524 nan 8.360 nan 0.000 0.458 76 K N 0.259 120.651 120.400 -0.013 0.000 2.217 76 K HA -0.086 4.237 4.320 0.004 0.000 0.202 76 K C 2.053 178.677 176.600 0.039 0.000 1.051 76 K CA 0.503 56.799 56.287 0.014 0.000 0.952 76 K CB -0.019 32.498 32.500 0.028 0.000 0.736 76 K HN 0.042 nan 8.250 nan 0.000 0.453 77 L N 1.320 122.540 121.223 -0.005 0.000 2.156 77 L HA -0.059 4.283 4.340 0.004 0.000 0.208 77 L C 1.814 178.622 176.870 -0.104 0.000 1.095 77 L CA 1.080 55.912 54.840 -0.014 0.000 0.770 77 L CB -0.268 41.732 42.059 -0.097 0.000 0.914 77 L HN -0.021 nan 8.230 nan 0.000 0.439 78 I N 0.664 121.143 120.570 -0.152 0.000 2.121 78 I HA -0.299 3.873 4.170 0.004 0.000 0.243 78 I C -0.550 175.479 176.117 -0.146 0.000 1.047 78 I CA 2.173 63.382 61.300 -0.151 0.000 1.308 78 I CB -1.514 36.470 38.000 -0.026 0.000 1.015 78 I HN 0.277 nan 8.210 nan 0.000 0.410 79 P HA -0.081 nan 4.420 nan 0.000 0.239 79 P C 0.808 177.836 177.300 -0.453 0.000 1.184 79 P CA 1.358 64.234 63.100 -0.372 0.000 0.760 79 P CB -0.043 31.348 31.700 -0.514 0.000 0.884 80 H N -2.361 116.687 119.070 -0.036 0.000 2.986 80 H HA 0.275 4.833 4.556 0.003 0.000 0.267 80 H C 0.685 175.984 175.328 -0.048 0.000 1.072 80 H CA -0.238 55.789 56.048 -0.034 0.000 1.202 80 H CB 0.391 30.128 29.762 -0.041 0.000 1.535 80 H HN 0.148 nan 8.280 nan 0.000 0.522 81 L N 1.860 123.071 121.223 -0.021 0.000 2.349 81 L HA 0.122 4.465 4.340 0.004 0.000 0.275 81 L C 0.991 177.904 176.870 0.071 0.000 1.115 81 L CA -0.382 54.414 54.840 -0.073 0.000 0.820 81 L CB 1.155 42.958 42.059 -0.425 0.000 1.135 81 L HN 0.044 nan 8.230 nan 0.000 0.445 82 S N 4.651 120.408 115.700 0.094 0.000 2.558 82 S HA 0.086 4.559 4.470 0.004 0.000 0.288 82 S C -1.178 173.590 174.600 0.280 0.000 1.318 82 S CA -0.964 57.322 58.200 0.143 0.000 1.056 82 S CB 0.673 63.938 63.200 0.108 0.000 0.853 82 S HN 0.502 nan 8.310 nan 0.000 0.505 83 P HA -0.000 nan 4.420 nan 0.000 0.226 83 P C 0.865 178.265 177.300 0.168 0.000 1.153 83 P CA 0.991 64.239 63.100 0.247 0.000 0.777 83 P CB -0.382 31.372 31.700 0.091 0.000 0.794 84 T N -4.160 110.493 114.554 0.164 0.000 3.134 84 T HA 0.527 4.879 4.350 0.004 0.000 0.260 84 T C 0.812 175.621 174.700 0.182 0.000 1.027 84 T CA -0.473 61.694 62.100 0.112 0.000 0.913 84 T CB -0.386 68.513 68.868 0.051 0.000 1.046 84 T HN 0.050 nan 8.240 nan 0.000 0.553 85 A N 1.669 124.677 122.820 0.312 0.000 2.498 85 A HA 0.569 4.892 4.320 0.004 0.000 0.239 85 A C 0.270 178.050 177.584 0.327 0.000 1.068 85 A CA -0.421 51.764 52.037 0.247 0.000 0.766 85 A CB -0.252 18.849 19.000 0.168 0.000 1.003 85 A HN 0.658 nan 8.150 nan 0.000 0.497 86 I N 2.536 123.188 120.570 0.137 0.000 2.342 86 I HA 0.303 4.475 4.170 0.004 0.000 0.291 86 I C -0.464 175.640 176.117 -0.023 0.000 1.010 86 I CA -0.302 61.046 61.300 0.080 0.000 1.308 86 I CB 1.360 39.330 38.000 -0.049 0.000 1.400 86 I HN 0.278 nan 8.210 nan 0.000 0.488 87 V N 4.962 124.886 119.914 0.017 0.000 2.555 87 V HA 0.599 4.721 4.120 0.004 0.000 0.302 87 V C -0.108 175.774 176.094 -0.353 0.000 1.038 87 V CA -0.378 61.861 62.300 -0.101 0.000 0.887 87 V CB 1.981 33.802 31.823 -0.004 0.000 0.991 87 V HN 0.808 nan 8.190 nan 0.000 0.434 88 T N 2.876 117.166 114.554 -0.440 0.000 2.923 88 T HA 0.488 4.840 4.350 0.004 0.000 0.311 88 T C -1.746 172.807 174.700 -0.246 0.000 1.183 88 T CA -0.600 61.131 62.100 -0.615 0.000 1.020 88 T CB 1.720 70.248 68.868 -0.566 0.000 1.165 88 T HN 0.965 nan 8.240 nan 0.000 0.482 89 D N 1.079 121.411 120.400 -0.113 0.000 2.525 89 D HA 0.467 5.109 4.640 0.004 0.000 0.249 89 D C 0.715 177.092 176.300 0.128 0.000 1.072 89 D CA -0.490 53.583 54.000 0.122 0.000 1.067 89 D CB 1.362 42.315 40.800 0.254 0.000 1.282 89 D HN 0.618 nan 8.370 nan 0.000 0.587 90 V N -4.080 115.901 119.914 0.113 0.000 3.330 90 V HA 0.565 4.687 4.120 0.004 0.000 0.309 90 V C 0.716 176.825 176.094 0.026 0.000 1.481 90 V CA 0.057 62.400 62.300 0.072 0.000 1.068 90 V CB -0.214 31.653 31.823 0.073 0.000 0.935 90 V HN 0.741 nan 8.190 nan 0.000 0.453 91 A N 1.546 124.359 122.820 -0.011 0.000 2.483 91 A HA 0.479 4.801 4.320 0.004 0.000 0.238 91 A C 1.395 178.812 177.584 -0.278 0.000 1.070 91 A CA 0.676 52.652 52.037 -0.101 0.000 0.770 91 A CB 0.372 19.316 19.000 -0.093 0.000 1.008 91 A HN 1.231 nan 8.150 nan 0.000 0.497 92 S N 0.220 115.700 115.700 -0.367 0.000 2.650 92 S HA 0.278 4.751 4.470 0.004 0.000 0.219 92 S C 0.358 174.848 174.600 -0.183 0.000 0.960 92 S CA 0.344 58.100 58.200 -0.740 0.000 0.925 92 S CB -1.365 61.595 63.200 -0.400 0.000 0.775 92 S HN 1.600 nan 8.310 nan 0.000 0.525 93 V N -2.657 117.219 119.914 -0.062 0.000 2.823 93 V HA 0.684 4.807 4.120 0.004 0.000 0.312 93 V C 0.083 176.184 176.094 0.012 0.000 1.072 93 V CA -0.947 61.419 62.300 0.110 0.000 0.937 93 V CB 2.176 34.073 31.823 0.123 0.000 1.013 93 V HN -0.032 nan 8.190 nan 0.000 0.430 94 K N 0.802 121.240 120.400 0.064 0.000 2.504 94 K HA 0.165 4.487 4.320 0.004 0.000 0.203 94 K C 1.758 178.401 176.600 0.070 0.000 1.350 94 K CA 0.907 57.190 56.287 -0.006 0.000 0.953 94 K CB 0.489 32.883 32.500 -0.178 0.000 1.243 94 K HN 0.819 nan 8.250 nan 0.000 0.534 95 T N 2.042 116.659 114.554 0.105 0.000 2.746 95 T HA -0.115 4.237 4.350 0.004 0.000 0.267 95 T C 1.898 176.645 174.700 0.079 0.000 1.039 95 T CA 1.635 63.788 62.100 0.089 0.000 1.142 95 T CB -0.145 68.775 68.868 0.086 0.000 0.866 95 T HN 0.283 nan 8.240 nan 0.000 0.444 96 A N -0.030 122.852 122.820 0.104 0.000 2.121 96 A HA 0.117 4.440 4.320 0.004 0.000 0.218 96 A C 2.054 179.686 177.584 0.080 0.000 1.154 96 A CA 0.989 53.098 52.037 0.120 0.000 0.679 96 A CB -0.471 18.685 19.000 0.261 0.000 0.795 96 A HN 0.554 nan 8.150 nan 0.000 0.458 97 I N -2.147 118.455 120.570 0.053 0.000 3.443 97 I HA 0.099 4.272 4.170 0.004 0.000 0.277 97 I C 2.702 178.801 176.117 -0.031 0.000 1.169 97 I CA 0.713 62.012 61.300 -0.002 0.000 1.419 97 I CB -0.222 37.793 38.000 0.024 0.000 1.331 97 I HN 0.200 nan 8.210 nan 0.000 0.458 98 A N 0.832 123.701 122.820 0.082 0.000 1.841 98 A HA -0.202 4.120 4.320 0.004 0.000 0.216 98 A C 2.221 179.863 177.584 0.097 0.000 1.199 98 A CA 1.717 53.863 52.037 0.181 0.000 0.621 98 A CB -0.580 18.531 19.000 0.184 0.000 0.835 98 A HN 0.325 nan 8.150 nan 0.000 0.445 99 E N -0.650 119.587 120.200 0.061 0.000 2.031 99 E HA -0.129 4.223 4.350 0.004 0.000 0.193 99 E C -0.054 176.552 176.600 0.011 0.000 0.994 99 E CA 1.717 58.144 56.400 0.045 0.000 0.800 99 E CB -1.508 28.213 29.700 0.035 0.000 0.752 99 E HN 0.433 nan 8.360 nan 0.000 0.447 100 P HA -0.145 nan 4.420 nan 0.000 0.216 100 P C 1.224 178.463 177.300 -0.102 0.000 1.153 100 P CA 2.017 65.093 63.100 -0.041 0.000 0.858 100 P CB -0.153 31.524 31.700 -0.038 0.000 0.789 101 A N -0.665 122.006 122.820 -0.249 0.000 1.930 101 A HA -0.133 4.189 4.320 0.004 0.000 0.217 101 A C 2.357 179.810 177.584 -0.217 0.000 1.175 101 A CA 1.946 53.693 52.037 -0.483 0.000 0.627 101 A CB -1.462 16.672 19.000 -1.444 0.000 0.815 101 A HN 0.139 nan 8.150 nan 0.000 0.443 102 S N -0.191 115.487 115.700 -0.037 0.000 2.402 102 S HA -0.182 4.291 4.470 0.004 0.000 0.229 102 S C 2.032 176.714 174.600 0.136 0.000 1.021 102 S CA 1.381 59.679 58.200 0.164 0.000 0.974 102 S CB -0.297 63.029 63.200 0.209 0.000 0.800 102 S HN 0.699 nan 8.310 nan 0.000 0.484 103 Q N 0.363 120.214 119.800 0.085 0.000 2.124 103 Q HA -0.027 4.315 4.340 0.004 0.000 0.202 103 Q C 2.062 178.099 176.000 0.061 0.000 0.977 103 Q CA 1.017 56.865 55.803 0.076 0.000 0.850 103 Q CB -0.276 28.492 28.738 0.050 0.000 0.901 103 Q HN 0.443 nan 8.270 nan 0.000 0.429 104 L N -1.349 119.912 121.223 0.065 0.000 2.131 104 L HA -0.004 4.339 4.340 0.004 0.000 0.206 104 L C 0.806 177.824 176.870 0.247 0.000 1.087 104 L CA 0.637 55.541 54.840 0.107 0.000 0.767 104 L CB 0.263 42.358 42.059 0.060 0.000 0.917 104 L HN 0.294 nan 8.230 nan 0.000 0.441 105 W N 0.183 121.483 121.300 0.001 0.000 2.728 105 W HA 0.306 4.966 4.660 -0.000 0.000 0.324 105 W C -0.838 175.737 176.519 0.093 0.000 1.012 105 W CA -0.937 56.435 57.345 0.045 0.000 1.279 105 W CB 1.581 31.087 29.460 0.076 0.000 1.289 105 W HN -0.261 nan 8.180 nan 0.000 0.418 106 S N 2.458 117.950 115.700 -0.345 0.000 2.549 106 S HA 0.407 4.880 4.470 0.004 0.000 0.283 106 S C 0.979 175.474 174.600 -0.174 0.000 1.320 106 S CA 1.221 59.299 58.200 -0.203 0.000 1.058 106 S CB 1.308 64.333 63.200 -0.292 0.000 0.882 106 S HN 0.985 nan 8.310 nan 0.000 0.498 107 G N 2.292 111.123 108.800 0.051 0.000 2.217 107 G HA2 -0.283 3.679 3.960 0.004 0.000 0.246 107 G HA3 -0.283 3.679 3.960 0.004 0.000 0.246 107 G C 0.120 175.125 174.900 0.175 0.000 0.990 107 G CA -0.053 45.096 45.100 0.082 0.000 0.627 107 G HN 0.767 nan 8.290 nan 0.000 0.522 108 F N 1.819 121.865 119.950 0.161 0.000 2.647 108 F HA 0.358 4.888 4.527 0.006 0.000 0.363 108 F C 0.528 176.388 175.800 0.100 0.000 1.130 108 F CA 0.564 58.687 58.000 0.205 0.000 1.351 108 F CB 0.290 39.420 39.000 0.216 0.000 1.026 108 F HN 0.162 nan 8.300 nan 0.000 0.607 109 I N 5.650 125.778 120.570 -0.737 0.000 2.439 109 I HA 0.302 4.474 4.170 0.004 0.000 0.285 109 I C 0.548 176.239 176.117 -0.711 0.000 1.021 109 I CA -0.830 60.189 61.300 -0.469 0.000 1.091 109 I CB 1.303 39.140 38.000 -0.272 0.000 1.242 109 I HN 0.827 nan 8.210 nan 0.000 0.439 110 G N 3.951 112.602 108.800 -0.249 0.000 2.432 110 G HA2 0.501 4.463 3.960 0.004 0.000 0.239 110 G HA3 0.501 4.463 3.960 0.004 0.000 0.239 110 G C 0.007 174.880 174.900 -0.044 0.000 1.291 110 G CA -0.020 45.054 45.100 -0.044 0.000 0.863 110 G HN 0.796 nan 8.290 nan 0.000 0.560 111 G N -0.273 108.534 108.800 0.011 0.000 2.672 111 G HA2 0.635 4.597 3.960 0.004 0.000 0.292 111 G HA3 0.635 4.597 3.960 0.004 0.000 0.292 111 G C -1.548 173.403 174.900 0.085 0.000 1.375 111 G CA -0.675 44.498 45.100 0.122 0.000 0.890 111 G HN 0.927 nan 8.290 nan 0.000 0.476 112 H N 1.273 120.263 119.070 -0.133 0.000 3.289 112 H HA 0.325 4.883 4.556 0.004 0.000 0.330 112 H C -2.841 172.242 175.328 -0.408 0.000 1.187 112 H CA -1.444 54.489 56.048 -0.193 0.000 1.601 112 H CB 2.994 32.741 29.762 -0.024 0.000 1.997 112 H HN 0.438 nan 8.280 nan 0.000 0.489 116 G N -0.703 108.059 108.800 -0.064 0.000 2.528 116 G HA2 0.602 4.564 3.960 0.004 0.000 0.681 116 G HA3 0.602 4.564 3.960 0.004 0.000 0.681 116 G C -0.247 174.635 174.900 -0.030 0.000 1.340 116 G CA 0.443 45.508 45.100 -0.058 0.000 0.855 116 G HN 2.529 nan 8.290 nan 0.000 0.649 117 T N -1.300 113.232 114.554 -0.037 0.000 2.906 117 T HA 0.806 5.159 4.350 0.004 0.000 0.283 117 T C 1.904 176.595 174.700 -0.015 0.000 1.098 117 T CA 0.892 62.973 62.100 -0.031 0.000 0.960 117 T CB 1.234 70.076 68.868 -0.043 0.000 1.776 117 T HN 2.083 nan 8.240 nan 0.000 0.594 118 A N 0.022 122.834 122.820 -0.014 0.000 2.081 118 A HA 0.668 4.991 4.320 0.004 0.000 0.214 118 A C 1.555 179.135 177.584 -0.007 0.000 1.158 118 A CA 0.538 52.570 52.037 -0.007 0.000 0.724 118 A CB -1.155 17.840 19.000 -0.007 0.000 0.826 118 A HN 1.211 nan 8.150 nan 0.000 0.463 119 A N -0.093 122.720 122.820 -0.011 0.000 2.386 119 A HA 0.486 4.808 4.320 0.004 0.000 0.248 119 A C 0.247 177.827 177.584 -0.006 0.000 1.082 119 A CA -0.166 51.865 52.037 -0.010 0.000 0.789 119 A CB 0.242 19.234 19.000 -0.014 0.000 1.025 119 A HN 0.356 nan 8.150 nan 0.000 0.490 120 Q N 0.732 120.530 119.800 -0.004 0.000 2.309 120 Q HA 0.535 4.877 4.340 0.004 0.000 0.264 120 Q C 0.214 176.213 176.000 -0.002 0.000 1.008 120 Q CA 0.636 56.438 55.803 -0.001 0.000 0.853 120 Q CB 1.544 30.281 28.738 -0.000 0.000 1.314 120 Q HN 2.139 nan 8.270 nan 0.000 0.448 121 G N 2.844 111.645 108.800 0.001 0.000 2.760 121 G HA2 -0.279 3.683 3.960 0.004 0.000 0.246 121 G HA3 -0.279 3.683 3.960 0.004 0.000 0.246 121 G C 0.532 175.432 174.900 -0.000 0.000 1.359 121 G CA -0.128 44.973 45.100 0.001 0.000 0.861 121 G HN 0.760 nan 8.290 nan 0.000 0.541 122 I N -0.207 120.362 120.570 -0.001 0.000 2.335 122 I HA -0.118 4.055 4.170 0.004 0.000 0.251 122 I C 2.102 178.215 176.117 -0.006 0.000 1.129 122 I CA 2.329 63.628 61.300 -0.002 0.000 1.402 122 I CB -0.135 37.863 38.000 -0.003 0.000 1.069 122 I HN 0.527 nan 8.210 nan 0.000 0.424 123 D N 0.750 121.147 120.400 -0.006 0.000 2.263 123 D HA -0.115 4.527 4.640 0.004 0.000 0.208 123 D C 1.953 178.246 176.300 -0.012 0.000 0.971 123 D CA 1.327 55.322 54.000 -0.008 0.000 0.867 123 D CB -0.366 40.430 40.800 -0.007 0.000 0.929 123 D HN 0.528 nan 8.370 nan 0.000 0.492 124 G N -0.153 108.639 108.800 -0.013 0.000 2.985 124 G HA2 0.248 4.210 3.960 0.004 0.000 0.209 124 G HA3 0.248 4.210 3.960 0.004 0.000 0.209 124 G C 0.596 175.479 174.900 -0.028 0.000 1.165 124 G CA 0.278 45.366 45.100 -0.020 0.000 0.776 124 G HN 0.352 nan 8.290 nan 0.000 0.541 125 A N 0.579 123.386 122.820 -0.020 0.000 2.540 125 A HA 0.462 4.784 4.320 0.004 0.000 0.239 125 A C 0.274 177.837 177.584 -0.035 0.000 1.061 125 A CA 0.385 52.408 52.037 -0.022 0.000 0.758 125 A CB 0.356 19.351 19.000 -0.008 0.000 0.991 125 A HN 0.281 nan 8.150 nan 0.000 0.502 126 E N 1.331 121.497 120.200 -0.056 0.000 2.336 126 E HA 0.341 4.693 4.350 0.004 0.000 0.267 126 E C -0.837 175.731 176.600 -0.054 0.000 0.906 126 E CA -0.647 55.712 56.400 -0.068 0.000 0.781 126 E CB 1.693 31.324 29.700 -0.116 0.000 1.261 126 E HN 0.769 nan 8.360 nan 0.000 0.436 127 E N 1.394 121.570 120.200 -0.041 0.000 2.249 127 E HA 0.191 4.543 4.350 0.004 0.000 0.280 127 E C -0.379 176.200 176.600 -0.035 0.000 1.016 127 E CA -0.430 55.958 56.400 -0.020 0.000 0.830 127 E CB 0.538 30.233 29.700 -0.009 0.000 1.081 127 E HN 0.371 nan 8.360 nan 0.000 0.395 128 N N 1.742 120.441 118.700 -0.001 0.000 2.747 128 N HA -0.219 4.524 4.740 0.004 0.000 0.249 128 N C 0.577 176.038 175.510 -0.081 0.000 1.107 128 N CA 0.301 53.353 53.050 0.004 0.000 0.707 128 N CB -1.044 37.445 38.487 0.005 0.000 1.054 128 N HN 0.443 nan 8.380 nan 0.000 0.555 129 L N -0.707 120.369 121.223 -0.246 0.000 2.191 129 L HA 0.005 4.347 4.340 0.004 0.000 0.212 129 L C 1.410 177.962 176.870 -0.530 0.000 1.103 129 L CA 1.858 56.393 54.840 -0.508 0.000 0.769 129 L CB -0.267 41.255 42.059 -0.894 0.000 0.908 129 L HN 0.244 nan 8.230 nan 0.000 0.438 130 F N -1.619 118.342 119.950 0.020 0.000 2.693 130 F HA 0.245 4.776 4.527 0.005 0.000 0.303 130 F C 0.857 176.680 175.800 0.037 0.000 1.097 130 F CA -0.585 57.439 58.000 0.041 0.000 1.330 130 F CB -0.639 38.408 39.000 0.078 0.000 1.067 130 F HN -0.331 nan 8.300 nan 0.000 0.565 131 V N 2.485 122.469 119.914 0.117 0.000 2.529 131 V HA -0.011 4.111 4.120 0.004 0.000 0.292 131 V C 0.669 176.802 176.094 0.066 0.000 1.028 131 V CA 0.095 62.444 62.300 0.083 0.000 1.074 131 V CB -0.049 31.799 31.823 0.042 0.000 0.958 131 V HN 0.582 nan 8.190 nan 0.000 0.481 132 N N 1.252 119.994 118.700 0.070 0.000 2.863 132 N HA -0.182 4.561 4.740 0.004 0.000 0.245 132 N C 0.291 175.852 175.510 0.085 0.000 1.001 132 N CA 1.260 54.347 53.050 0.061 0.000 0.901 132 N CB -0.957 37.556 38.487 0.043 0.000 1.124 132 N HN 0.928 nan 8.380 nan 0.000 0.582 133 A N 0.793 123.685 122.820 0.121 0.000 2.354 133 A HA 0.566 4.888 4.320 0.004 0.000 0.269 133 A C -2.125 175.559 177.584 0.167 0.000 1.109 133 A CA -0.970 51.153 52.037 0.144 0.000 0.800 133 A CB 0.439 19.557 19.000 0.196 0.000 1.045 133 A HN -0.092 nan 8.150 nan 0.000 0.489 134 P HA 0.154 nan 4.420 nan 0.000 0.268 134 P C -1.200 176.227 177.300 0.211 0.000 1.204 134 P CA 0.675 63.941 63.100 0.276 0.000 0.768 134 P CB 0.099 31.988 31.700 0.315 0.000 0.842 135 Y N 2.756 123.103 120.300 0.078 0.000 2.333 135 Y HA 0.365 4.920 4.550 0.009 0.000 0.324 135 Y C -0.780 175.170 175.900 0.083 0.000 1.033 135 Y CA -1.037 57.088 58.100 0.041 0.000 1.224 135 Y CB 1.230 39.682 38.460 -0.014 0.000 1.120 135 Y HN 0.022 nan 8.280 nan 0.000 0.457 136 V N 7.087 127.187 119.914 0.310 0.000 2.546 136 V HA 0.312 4.435 4.120 0.004 0.000 0.284 136 V C -0.121 176.155 176.094 0.302 0.000 1.050 136 V CA -0.359 62.132 62.300 0.320 0.000 0.981 136 V CB 1.275 33.293 31.823 0.325 0.000 0.990 136 V HN 0.620 nan 8.190 nan 0.000 0.474 137 L N 4.192 125.545 121.223 0.218 0.000 2.365 137 L HA 0.622 4.965 4.340 0.004 0.000 0.273 137 L C 0.069 176.995 176.870 0.094 0.000 1.000 137 L CA -0.462 54.456 54.840 0.130 0.000 0.819 137 L CB 2.418 44.519 42.059 0.069 0.000 1.284 137 L HN 0.762 nan 8.230 nan 0.000 0.418 138 T N -0.535 114.053 114.554 0.056 0.000 3.331 138 T HA 0.441 4.794 4.350 0.004 0.000 0.381 138 T C -2.560 172.174 174.700 0.057 0.000 1.656 138 T CA -1.944 60.194 62.100 0.063 0.000 1.453 138 T CB 0.483 69.384 68.868 0.055 0.000 1.066 138 T HN 0.137 nan 8.240 nan 0.000 0.655 139 P HA 0.232 nan 4.420 nan 0.000 0.268 139 P C 0.654 177.981 177.300 0.045 0.000 1.208 139 P CA 0.056 63.179 63.100 0.039 0.000 0.777 139 P CB 0.716 32.432 31.700 0.026 0.000 0.875 140 T N -2.178 112.404 114.554 0.045 0.000 2.735 140 T HA 0.307 4.660 4.350 0.004 0.000 0.262 140 T C 1.106 175.783 174.700 -0.037 0.000 0.955 140 T CA -0.544 61.566 62.100 0.017 0.000 1.022 140 T CB 0.430 69.324 68.868 0.044 0.000 1.455 140 T HN 0.279 nan 8.240 nan 0.000 0.583 141 E N 0.225 120.348 120.200 -0.129 0.000 2.021 141 E HA -0.171 4.182 4.350 0.004 0.000 0.200 141 E C 1.409 177.852 176.600 -0.262 0.000 1.015 141 E CA 1.793 58.020 56.400 -0.287 0.000 0.824 141 E CB -0.390 28.958 29.700 -0.587 0.000 0.762 141 E HN 0.636 nan 8.360 nan 0.000 0.454 142 Y N 0.835 121.143 120.300 0.013 0.000 2.471 142 Y HA 0.096 4.648 4.550 0.003 0.000 0.286 142 Y C 0.519 176.417 175.900 -0.003 0.000 1.188 142 Y CA 0.090 58.188 58.100 -0.004 0.000 1.286 142 Y CB -0.284 38.165 38.460 -0.019 0.000 1.072 142 Y HN -0.194 nan 8.280 nan 0.000 0.517 143 T N 2.251 116.868 114.554 0.106 0.000 2.738 143 T HA -0.126 4.226 4.350 0.004 0.000 0.277 143 T C 0.137 174.867 174.700 0.050 0.000 0.981 143 T CA 0.161 62.302 62.100 0.067 0.000 1.211 143 T CB -0.055 68.835 68.868 0.038 0.000 0.932 143 T HN 0.211 nan 8.240 nan 0.000 0.522 144 D N 4.966 125.389 120.400 0.037 0.000 2.383 144 D HA 0.056 4.699 4.640 0.004 0.000 0.252 144 D C -1.080 175.224 176.300 0.006 0.000 1.166 144 D CA -2.130 51.882 54.000 0.020 0.000 0.879 144 D CB 1.521 42.323 40.800 0.003 0.000 1.164 144 D HN 0.196 nan 8.370 nan 0.000 0.462 145 P HA -0.158 nan 4.420 nan 0.000 0.216 145 P C 0.829 178.124 177.300 -0.008 0.000 1.150 145 P CA 1.067 64.166 63.100 -0.001 0.000 0.837 145 P CB 0.468 32.169 31.700 0.001 0.000 0.786 146 E N 0.510 120.705 120.200 -0.007 0.000 2.072 146 E HA -0.163 4.189 4.350 0.004 0.000 0.191 146 E C 2.233 178.824 176.600 -0.016 0.000 0.985 146 E CA 1.056 57.450 56.400 -0.010 0.000 0.801 146 E CB -0.783 28.912 29.700 -0.008 0.000 0.750 146 E HN 0.474 nan 8.360 nan 0.000 0.452 147 Q N 0.244 120.034 119.800 -0.017 0.000 2.079 147 Q HA -0.106 4.236 4.340 0.004 0.000 0.200 147 Q C 2.331 178.306 176.000 -0.042 0.000 0.974 147 Q CA 0.822 56.610 55.803 -0.025 0.000 0.840 147 Q CB -0.208 28.519 28.738 -0.018 0.000 0.898 147 Q HN 0.128 nan 8.270 nan 0.000 0.430 148 L N 0.928 122.129 121.223 -0.036 0.000 2.012 148 L HA -0.059 4.283 4.340 0.004 0.000 0.210 148 L C 1.045 177.885 176.870 -0.050 0.000 1.073 148 L CA 1.456 56.268 54.840 -0.047 0.000 0.748 148 L CB -0.927 41.114 42.059 -0.030 0.000 0.891 148 L HN 0.080 nan 8.230 nan 0.000 0.431 152 R N 0.245 120.680 120.500 -0.109 0.000 2.096 152 R HA -0.083 4.260 4.340 0.004 0.000 0.235 152 R C 2.096 178.343 176.300 -0.089 0.000 1.127 152 R CA 1.742 57.772 56.100 -0.117 0.000 0.968 152 R CB -0.447 29.799 30.300 -0.089 0.000 0.861 152 R HN 0.665 nan 8.270 nan 0.000 0.440 153 S N 0.637 116.304 115.700 -0.056 0.000 2.419 153 S HA -0.107 4.365 4.470 0.004 0.000 0.233 153 S C 2.128 176.724 174.600 -0.006 0.000 1.016 153 S CA 1.235 59.420 58.200 -0.026 0.000 0.974 153 S CB -0.330 62.866 63.200 -0.007 0.000 0.786 153 S HN 0.296 nan 8.310 nan 0.000 0.492 154 V N -0.074 119.829 119.914 -0.019 0.000 2.878 154 V HA 0.263 4.385 4.120 0.004 0.000 0.250 154 V C 2.006 178.078 176.094 -0.036 0.000 1.075 154 V CA 0.852 63.155 62.300 0.004 0.000 1.096 154 V CB -0.627 31.157 31.823 -0.066 0.000 0.724 154 V HN 0.520 nan 8.190 nan 0.000 0.467 155 L N 0.043 121.200 121.223 -0.110 0.000 2.095 155 L HA 0.022 4.364 4.340 0.004 0.000 0.204 155 L C 2.880 179.663 176.870 -0.144 0.000 1.080 155 L CA 1.729 56.448 54.840 -0.202 0.000 0.759 155 L CB -0.736 41.069 42.059 -0.423 0.000 0.914 155 L HN 0.384 nan 8.230 nan 0.000 0.439 156 E N 1.253 121.387 120.200 -0.111 0.000 2.114 156 E HA -0.235 4.117 4.350 0.004 0.000 0.199 156 E C -0.566 176.015 176.600 -0.033 0.000 1.008 156 E CA 1.756 58.112 56.400 -0.073 0.000 0.810 156 E CB -1.042 28.621 29.700 -0.061 0.000 0.739 156 E HN 0.311 nan 8.360 nan 0.000 0.456 157 P HA -0.065 nan 4.420 nan 0.000 0.228 157 P C 1.206 178.519 177.300 0.022 0.000 1.151 157 P CA 0.743 63.849 63.100 0.010 0.000 0.770 157 P CB -0.142 31.574 31.700 0.028 0.000 0.786 158 L N -2.427 118.806 121.223 0.017 0.000 2.551 158 L HA 0.107 4.450 4.340 0.004 0.000 0.228 158 L C 1.574 178.495 176.870 0.086 0.000 1.153 158 L CA 1.034 55.908 54.840 0.058 0.000 0.851 158 L CB -1.008 41.078 42.059 0.044 0.000 0.959 158 L HN 0.168 nan 8.230 nan 0.000 0.451 159 G N 0.322 109.151 108.800 0.049 0.000 2.159 159 G HA2 -0.242 3.720 3.960 0.004 0.000 0.227 159 G HA3 -0.242 3.720 3.960 0.004 0.000 0.227 159 G C 0.350 175.285 174.900 0.059 0.000 0.986 159 G CA 0.104 45.235 45.100 0.051 0.000 0.651 159 G HN 0.209 nan 8.290 nan 0.000 0.523 160 V N -2.103 117.846 119.914 0.058 0.000 3.003 160 V HA 0.715 4.837 4.120 0.004 0.000 0.305 160 V C 0.420 176.503 176.094 -0.019 0.000 1.078 160 V CA -0.689 61.653 62.300 0.071 0.000 1.083 160 V CB 1.206 33.097 31.823 0.112 0.000 1.039 160 V HN 0.264 nan 8.190 nan 0.000 0.481 161 K N 3.687 124.058 120.400 -0.049 0.000 2.292 161 K HA 0.567 4.889 4.320 0.004 0.000 0.270 161 K C -0.749 175.582 176.600 -0.450 0.000 1.062 161 K CA -0.225 55.913 56.287 -0.248 0.000 0.916 161 K CB 1.213 33.568 32.500 -0.242 0.000 1.166 161 K HN 0.623 nan 8.250 nan 0.000 0.458 162 I N 3.801 124.141 120.570 -0.385 0.000 2.416 162 I HA 0.112 4.285 4.170 0.004 0.000 0.288 162 I C -0.613 175.246 176.117 -0.430 0.000 1.051 162 I CA -0.450 60.682 61.300 -0.280 0.000 1.375 162 I CB 0.262 38.163 38.000 -0.164 0.000 1.407 162 I HN 0.411 nan 8.210 nan 0.000 0.516 163 Y N 6.293 126.643 120.300 0.083 0.000 2.350 163 Y HA 0.509 5.063 4.550 0.006 0.000 0.338 163 Y C -0.210 175.737 175.900 0.079 0.000 0.961 163 Y CA -0.782 57.361 58.100 0.072 0.000 1.100 163 Y CB 1.364 39.870 38.460 0.077 0.000 1.179 163 Y HN 0.302 nan 8.280 nan 0.000 0.454 164 L N 4.824 126.169 121.223 0.203 0.000 2.289 164 L HA 0.752 5.095 4.340 0.004 0.000 0.285 164 L C -0.104 176.852 176.870 0.143 0.000 1.049 164 L CA -0.594 54.331 54.840 0.141 0.000 0.804 164 L CB 0.722 42.832 42.059 0.086 0.000 1.195 164 L HN 0.869 nan 8.230 nan 0.000 0.428 165 C N -0.504 118.876 119.300 0.133 0.000 3.320 165 C HA 0.695 5.158 4.460 0.004 0.000 0.335 165 C C 0.339 175.395 174.990 0.111 0.000 1.430 165 C CA -0.782 58.309 59.018 0.122 0.000 1.271 165 C CB 1.344 29.170 27.740 0.144 0.000 1.609 165 C HN 0.871 nan 8.230 nan 0.000 0.457 166 T N -1.484 113.130 114.554 0.101 0.000 2.899 166 T HA 0.473 4.825 4.350 0.004 0.000 0.295 166 T C -1.762 173.011 174.700 0.121 0.000 1.033 166 T CA -0.616 61.539 62.100 0.091 0.000 1.084 166 T CB 0.719 69.630 68.868 0.072 0.000 0.979 166 T HN 0.611 nan 8.240 nan 0.000 0.532 167 P HA -0.090 nan 4.420 nan 0.000 0.216 167 P C 1.645 179.037 177.300 0.152 0.000 1.153 167 P CA 1.628 64.800 63.100 0.120 0.000 0.858 167 P CB -0.237 31.516 31.700 0.089 0.000 0.789 168 A N -0.468 122.418 122.820 0.110 0.000 1.898 168 A HA -0.200 4.122 4.320 0.004 0.000 0.216 168 A C 1.978 179.620 177.584 0.098 0.000 1.181 168 A CA 2.001 54.094 52.037 0.093 0.000 0.620 168 A CB -1.374 17.665 19.000 0.064 0.000 0.819 168 A HN 0.081 nan 8.150 nan 0.000 0.442 169 D N -1.320 119.144 120.400 0.107 0.000 2.117 169 D HA -0.153 4.489 4.640 0.004 0.000 0.197 169 D C 1.822 178.188 176.300 0.110 0.000 0.987 169 D CA 1.371 55.432 54.000 0.101 0.000 0.829 169 D CB -0.559 40.299 40.800 0.096 0.000 0.961 169 D HN 0.645 nan 8.370 nan 0.000 0.460 170 H N 1.202 120.315 119.070 0.072 0.000 2.289 170 H HA -0.155 4.404 4.556 0.004 0.000 0.294 170 H C 1.049 176.416 175.328 0.065 0.000 1.095 170 H CA 1.921 58.020 56.048 0.084 0.000 1.256 170 H CB 0.121 29.949 29.762 0.109 0.000 1.359 170 H HN 0.031 nan 8.280 nan 0.000 0.487 171 D N 0.034 120.523 120.400 0.148 0.000 2.144 171 D HA -0.122 4.521 4.640 0.004 0.000 0.200 171 D C 2.384 178.641 176.300 -0.072 0.000 0.978 171 D CA 0.926 54.969 54.000 0.072 0.000 0.833 171 D CB -0.342 40.550 40.800 0.152 0.000 0.961 171 D HN 0.378 nan 8.370 nan 0.000 0.470 172 Q N 0.720 120.485 119.800 -0.058 0.000 2.079 172 Q HA -0.009 4.333 4.340 0.004 0.000 0.200 172 Q C 1.914 177.826 176.000 -0.146 0.000 0.974 172 Q CA 1.740 57.458 55.803 -0.142 0.000 0.840 172 Q CB -0.425 28.286 28.738 -0.045 0.000 0.898 172 Q HN 0.181 nan 8.270 nan 0.000 0.430 173 A N -0.160 122.651 122.820 -0.015 0.000 1.877 173 A HA -0.156 4.166 4.320 0.004 0.000 0.216 173 A C 2.182 179.734 177.584 -0.054 0.000 1.186 173 A CA 2.150 54.227 52.037 0.066 0.000 0.620 173 A CB -1.220 17.781 19.000 0.001 0.000 0.822 173 A HN 0.472 nan 8.150 nan 0.000 0.443 174 V N -2.400 117.357 119.914 -0.263 0.000 2.515 174 V HA -0.007 4.115 4.120 0.004 0.000 0.250 174 V C 2.522 178.335 176.094 -0.468 0.000 1.058 174 V CA 1.647 63.729 62.300 -0.364 0.000 1.064 174 V CB -1.552 29.998 31.823 -0.454 0.000 0.675 174 V HN 0.524 nan 8.190 nan 0.000 0.461 175 A N 0.089 122.694 122.820 -0.359 0.000 1.908 175 A HA -0.191 4.131 4.320 0.004 0.000 0.218 175 A C 1.900 179.358 177.584 -0.210 0.000 1.181 175 A CA 2.061 53.930 52.037 -0.280 0.000 0.627 175 A CB -1.119 17.690 19.000 -0.319 0.000 0.818 175 A HN 0.749 nan 8.150 nan 0.000 0.445 176 W N 0.012 121.266 121.300 -0.076 0.000 2.354 176 W HA -0.119 4.543 4.660 0.003 0.000 0.315 176 W C 1.872 178.340 176.519 -0.084 0.000 1.206 176 W CA 1.089 58.403 57.345 -0.053 0.000 1.290 176 W CB -0.208 29.244 29.460 -0.014 0.000 1.152 176 W HN 0.504 nan 8.180 nan 0.000 0.489 177 I N -4.033 116.623 120.570 0.143 0.000 3.956 177 I HA 0.294 4.466 4.170 0.004 0.000 0.333 177 I C 1.242 177.356 176.117 -0.006 0.000 1.302 177 I CA 0.488 61.824 61.300 0.059 0.000 1.122 177 I CB -0.015 38.039 38.000 0.090 0.000 1.013 177 I HN -0.273 nan 8.210 nan 0.000 0.405 178 S N -0.502 115.156 115.700 -0.070 0.000 3.313 178 S HA 0.206 4.679 4.470 0.004 0.000 0.247 178 S C 1.621 176.244 174.600 0.038 0.000 1.058 178 S CA 0.277 58.446 58.200 -0.051 0.000 0.794 178 S CB -0.278 62.853 63.200 -0.116 0.000 0.842 178 S HN 0.512 nan 8.310 nan 0.000 0.526 179 H N 0.952 120.009 119.070 -0.022 0.000 2.372 179 H HA 0.125 4.683 4.556 0.004 0.000 0.301 179 H C 2.161 177.448 175.328 -0.068 0.000 1.065 179 H CA 1.066 57.087 56.048 -0.045 0.000 1.364 179 H CB -0.015 29.715 29.762 -0.054 0.000 1.406 179 H HN 0.110 nan 8.280 nan 0.000 0.521 180 L N 1.747 122.992 121.223 0.036 0.000 2.012 180 L HA -0.064 4.279 4.340 0.004 0.000 0.210 180 L C -0.985 175.832 176.870 -0.088 0.000 1.073 180 L CA 1.644 56.460 54.840 -0.040 0.000 0.748 180 L CB -0.968 41.090 42.059 -0.001 0.000 0.891 180 L HN 0.048 nan 8.230 nan 0.000 0.431 181 P HA -0.202 nan 4.420 nan 0.000 0.216 181 P C 2.094 179.350 177.300 -0.073 0.000 1.157 181 P CA 1.935 64.992 63.100 -0.073 0.000 0.880 181 P CB -0.116 31.561 31.700 -0.039 0.000 0.791 182 V N -1.135 118.760 119.914 -0.031 0.000 2.282 182 V HA -0.294 3.829 4.120 0.004 0.000 0.249 182 V C 2.386 178.445 176.094 -0.058 0.000 1.057 182 V CA 1.962 64.244 62.300 -0.030 0.000 1.032 182 V CB -1.056 30.769 31.823 0.004 0.000 0.645 182 V HN 0.099 nan 8.190 nan 0.000 0.447 183 M N -0.844 118.713 119.600 -0.072 0.000 2.132 183 M HA -0.076 4.407 4.480 0.004 0.000 0.263 183 M C 2.265 178.487 176.300 -0.130 0.000 1.065 183 M CA 1.442 56.690 55.300 -0.088 0.000 1.122 183 M CB -1.278 31.272 32.600 -0.084 0.000 1.365 183 M HN 0.255 nan 8.290 nan 0.000 0.411 184 V N -0.306 119.475 119.914 -0.222 0.000 2.332 184 V HA -0.253 3.869 4.120 0.004 0.000 0.248 184 V C 2.676 178.686 176.094 -0.139 0.000 1.055 184 V CA 2.137 64.263 62.300 -0.290 0.000 1.038 184 V CB -0.868 30.652 31.823 -0.504 0.000 0.651 184 V HN 0.509 nan 8.190 nan 0.000 0.450 185 S N -0.673 114.955 115.700 -0.120 0.000 2.387 185 S HA -0.101 4.372 4.470 0.004 0.000 0.226 185 S C 2.142 176.697 174.600 -0.075 0.000 1.026 185 S CA 1.343 59.480 58.200 -0.105 0.000 0.972 185 S CB -0.261 62.874 63.200 -0.108 0.000 0.814 185 S HN 0.604 nan 8.310 nan 0.000 0.477 186 A N 1.441 124.228 122.820 -0.056 0.000 1.877 186 A HA 0.131 4.454 4.320 0.004 0.000 0.216 186 A C 2.430 180.011 177.584 -0.006 0.000 1.186 186 A CA 1.900 53.921 52.037 -0.027 0.000 0.620 186 A CB -1.364 17.620 19.000 -0.026 0.000 0.822 186 A HN 0.736 nan 8.150 nan 0.000 0.443 187 A N -0.738 122.075 122.820 -0.011 0.000 2.019 187 A HA 0.023 4.346 4.320 0.004 0.000 0.219 187 A C 2.093 179.703 177.584 0.042 0.000 1.164 187 A CA 1.637 53.684 52.037 0.017 0.000 0.644 187 A CB -0.522 18.488 19.000 0.018 0.000 0.805 187 A HN 0.718 nan 8.150 nan 0.000 0.449 188 L N -0.054 121.188 121.223 0.031 0.000 2.027 188 L HA -0.078 4.264 4.340 0.004 0.000 0.206 188 L C 2.158 179.111 176.870 0.137 0.000 1.074 188 L CA 1.808 56.691 54.840 0.071 0.000 0.745 188 L CB -0.482 41.581 42.059 0.006 0.000 0.898 188 L HN 0.406 nan 8.230 nan 0.000 0.433 189 I N -0.689 119.947 120.570 0.109 0.000 2.179 189 I HA -0.305 3.867 4.170 0.004 0.000 0.242 189 I C 2.645 178.834 176.117 0.121 0.000 1.088 189 I CA 1.586 62.993 61.300 0.177 0.000 1.357 189 I CB -0.464 37.607 38.000 0.118 0.000 1.051 189 I HN 0.457 nan 8.210 nan 0.000 0.409 190 Q N 1.005 120.850 119.800 0.075 0.000 2.096 190 Q HA -0.260 4.082 4.340 0.004 0.000 0.204 190 Q C 2.341 178.376 176.000 0.059 0.000 0.982 190 Q CA 2.100 57.936 55.803 0.055 0.000 0.850 190 Q CB -0.117 28.645 28.738 0.039 0.000 0.901 190 Q HN 0.569 nan 8.270 nan 0.000 0.422 191 A N 0.113 122.976 122.820 0.071 0.000 1.858 191 A HA -0.224 4.099 4.320 0.004 0.000 0.216 191 A C 2.393 180.017 177.584 0.066 0.000 1.190 191 A CA 1.537 53.615 52.037 0.068 0.000 0.617 191 A CB -1.181 17.867 19.000 0.079 0.000 0.827 191 A HN 0.649 nan 8.150 nan 0.000 0.443 192 C N -0.887 118.468 119.300 0.091 0.000 2.398 192 C HA -0.026 4.436 4.460 0.004 0.000 0.276 192 C C 3.262 178.266 174.990 0.023 0.000 1.222 192 C CA 0.959 60.008 59.018 0.053 0.000 1.746 192 C CB -1.457 26.317 27.740 0.056 0.000 2.039 192 C HN 0.698 nan 8.230 nan 0.000 0.470 193 A N 0.251 123.095 122.820 0.039 0.000 2.121 193 A HA 0.150 4.472 4.320 0.004 0.000 0.218 193 A C 2.217 179.811 177.584 0.018 0.000 1.154 193 A CA 1.678 53.729 52.037 0.023 0.000 0.679 193 A CB -0.767 18.253 19.000 0.034 0.000 0.795 193 A HN 0.617 nan 8.150 nan 0.000 0.458 194 G N -0.556 108.258 108.800 0.024 0.000 2.985 194 G HA2 0.155 4.117 3.960 0.004 0.000 0.209 194 G HA3 0.155 4.117 3.960 0.004 0.000 0.209 194 G C 0.482 175.390 174.900 0.014 0.000 1.165 194 G CA 0.381 45.493 45.100 0.020 0.000 0.776 194 G HN 0.519 nan 8.290 nan 0.000 0.541 195 E N 1.041 121.247 120.200 0.011 0.000 2.585 195 E HA 0.037 4.389 4.350 0.004 0.000 0.252 195 E C 1.279 177.881 176.600 0.003 0.000 0.981 195 E CA 0.394 56.797 56.400 0.005 0.000 0.943 195 E CB 0.449 30.147 29.700 -0.003 0.000 0.923 195 E HN 0.259 nan 8.360 nan 0.000 0.486 196 K N 3.065 123.468 120.400 0.004 0.000 2.361 196 K HA -0.008 4.314 4.320 0.004 0.000 0.196 196 K C 0.015 176.616 176.600 0.001 0.000 1.039 196 K CA 0.291 56.580 56.287 0.003 0.000 1.001 196 K CB 0.302 32.805 32.500 0.006 0.000 0.795 196 K HN 0.486 nan 8.250 nan 0.000 0.495 197 D N 0.436 120.835 120.400 -0.001 0.000 2.339 197 D HA 0.057 4.699 4.640 0.004 0.000 0.241 197 D C 0.911 177.207 176.300 -0.006 0.000 1.183 197 D CA -0.086 53.913 54.000 -0.003 0.000 0.859 197 D CB 1.457 42.255 40.800 -0.002 0.000 1.067 197 D HN 0.168 nan 8.370 nan 0.000 0.484 198 G N 3.753 112.550 108.800 -0.006 0.000 2.422 198 G HA2 -0.264 3.698 3.960 0.004 0.000 0.218 198 G HA3 -0.264 3.698 3.960 0.004 0.000 0.218 198 G C 1.141 176.033 174.900 -0.012 0.000 1.146 198 G CA 0.364 45.459 45.100 -0.009 0.000 0.769 198 G HN 0.508 nan 8.290 nan 0.000 0.547 199 D N 0.769 121.163 120.400 -0.011 0.000 2.104 199 D HA -0.106 4.536 4.640 0.004 0.000 0.194 199 D C 2.520 178.809 176.300 -0.017 0.000 0.994 199 D CA 0.779 54.772 54.000 -0.013 0.000 0.830 199 D CB -0.114 40.680 40.800 -0.010 0.000 0.959 199 D HN 0.399 nan 8.370 nan 0.000 0.452 200 I N 0.320 120.880 120.570 -0.017 0.000 2.233 200 I HA -0.194 3.979 4.170 0.004 0.000 0.243 200 I C 2.432 178.530 176.117 -0.032 0.000 1.093 200 I CA 0.214 61.501 61.300 -0.022 0.000 1.380 200 I CB -0.134 37.857 38.000 -0.015 0.000 1.067 200 I HN -0.048 nan 8.210 nan 0.000 0.413 201 L N 1.416 122.622 121.223 -0.027 0.000 1.997 201 L HA -0.293 4.050 4.340 0.004 0.000 0.216 201 L C 2.521 179.363 176.870 -0.046 0.000 1.074 201 L CA 2.048 56.867 54.840 -0.035 0.000 0.763 201 L CB -0.650 41.395 42.059 -0.022 0.000 0.890 201 L HN 0.138 nan 8.230 nan 0.000 0.434 202 K N -1.041 119.337 120.400 -0.036 0.000 2.026 202 K HA -0.217 4.105 4.320 0.004 0.000 0.208 202 K C 2.197 178.770 176.600 -0.045 0.000 1.048 202 K CA 1.843 58.108 56.287 -0.036 0.000 0.929 202 K CB -0.386 32.099 32.500 -0.025 0.000 0.713 202 K HN 0.315 nan 8.250 nan 0.000 0.439 203 L N 1.249 122.447 121.223 -0.041 0.000 2.012 203 L HA -0.118 4.224 4.340 0.004 0.000 0.210 203 L C 2.244 179.076 176.870 -0.064 0.000 1.073 203 L CA 2.181 56.995 54.840 -0.043 0.000 0.748 203 L CB -0.801 41.238 42.059 -0.034 0.000 0.891 203 L HN 0.253 nan 8.230 nan 0.000 0.431 204 A N -1.216 121.556 122.820 -0.080 0.000 1.933 204 A HA -0.266 4.057 4.320 0.004 0.000 0.218 204 A C 2.198 179.678 177.584 -0.173 0.000 1.175 204 A CA 1.822 53.784 52.037 -0.125 0.000 0.628 204 A CB -0.591 18.327 19.000 -0.137 0.000 0.814 204 A HN 0.664 nan 8.150 nan 0.000 0.444 205 Q N -0.355 119.358 119.800 -0.145 0.000 2.084 205 Q HA -0.167 4.175 4.340 0.004 0.000 0.202 205 Q C 1.768 177.707 176.000 -0.101 0.000 0.978 205 Q CA 1.486 57.205 55.803 -0.141 0.000 0.844 205 Q CB -0.197 28.486 28.738 -0.091 0.000 0.898 205 Q HN 0.622 nan 8.270 nan 0.000 0.426 206 N N 0.172 118.829 118.700 -0.073 0.000 2.244 206 N HA -0.085 4.658 4.740 0.004 0.000 0.183 206 N C 1.455 176.935 175.510 -0.049 0.000 1.016 206 N CA 0.988 54.009 53.050 -0.050 0.000 0.866 206 N CB 0.086 38.551 38.487 -0.037 0.000 0.980 206 N HN 0.263 nan 8.380 nan 0.000 0.430 207 L N 0.107 121.291 121.223 -0.065 0.000 2.554 207 L HA 0.292 4.634 4.340 0.004 0.000 0.225 207 L C 0.678 177.515 176.870 -0.054 0.000 1.104 207 L CA -0.329 54.480 54.840 -0.052 0.000 0.866 207 L CB -0.128 41.902 42.059 -0.049 0.000 1.047 207 L HN -0.065 nan 8.230 nan 0.000 0.468 208 A N 0.169 122.929 122.820 -0.100 0.000 2.546 208 A HA 0.287 4.610 4.320 0.004 0.000 0.243 208 A C 0.450 178.045 177.584 0.019 0.000 1.063 208 A CA 0.587 52.570 52.037 -0.090 0.000 0.757 208 A CB 0.468 19.318 19.000 -0.249 0.000 0.991 208 A HN 0.214 nan 8.150 nan 0.000 0.503 209 S N 0.040 115.787 115.700 0.078 0.000 2.998 209 S HA 0.502 4.974 4.470 0.004 0.000 0.307 209 S C 1.728 176.391 174.600 0.105 0.000 1.063 209 S CA 0.279 58.523 58.200 0.074 0.000 0.895 209 S CB 0.599 63.827 63.200 0.046 0.000 1.362 209 S HN 1.287 nan 8.310 nan 0.000 0.657 210 S N 0.454 116.195 115.700 0.069 0.000 2.402 210 S HA 0.035 4.507 4.470 0.004 0.000 0.229 210 S C 1.986 176.620 174.600 0.057 0.000 1.021 210 S CA 1.256 59.490 58.200 0.056 0.000 0.974 210 S CB -1.371 61.848 63.200 0.033 0.000 0.800 210 S HN 0.859 nan 8.310 nan 0.000 0.484 211 G N 1.237 110.078 108.800 0.068 0.000 2.491 211 G HA2 -0.227 3.735 3.960 0.004 0.000 0.218 211 G HA3 -0.227 3.735 3.960 0.004 0.000 0.218 211 G C 1.193 176.134 174.900 0.069 0.000 1.180 211 G CA 0.999 46.136 45.100 0.062 0.000 0.774 211 G HN 0.515 nan 8.290 nan 0.000 0.562 212 F N 1.286 121.239 119.950 0.005 0.000 2.146 212 F HA 0.080 4.609 4.527 0.004 0.000 0.298 212 F C 2.737 178.540 175.800 0.005 0.000 1.096 212 F CA 1.650 59.654 58.000 0.007 0.000 1.275 212 F CB -0.159 38.845 39.000 0.006 0.000 1.008 212 F HN 0.055 nan 8.300 nan 0.000 0.480 213 R N 0.346 120.914 120.500 0.113 0.000 2.080 213 R HA -0.196 4.146 4.340 0.004 0.000 0.236 213 R C 1.909 178.167 176.300 -0.070 0.000 1.137 213 R CA 2.274 58.397 56.100 0.039 0.000 0.943 213 R CB -0.595 29.747 30.300 0.069 0.000 0.846 213 R HN 0.231 nan 8.270 nan 0.000 0.431 214 D N -0.641 119.724 120.400 -0.058 0.000 2.097 214 D HA -0.106 4.537 4.640 0.004 0.000 0.195 214 D C 1.819 178.043 176.300 -0.127 0.000 0.989 214 D CA 1.924 55.882 54.000 -0.070 0.000 0.827 214 D CB -0.426 40.349 40.800 -0.040 0.000 0.966 214 D HN 0.296 nan 8.370 nan 0.000 0.456 215 T N -0.154 114.290 114.554 -0.184 0.000 2.867 215 T HA -0.101 4.252 4.350 0.004 0.000 0.268 215 T C 1.981 176.503 174.700 -0.295 0.000 1.057 215 T CA 1.429 63.403 62.100 -0.211 0.000 1.136 215 T CB -0.161 68.590 68.868 -0.196 0.000 0.874 215 T HN 0.181 nan 8.240 nan 0.000 0.466 216 S N 1.075 116.492 115.700 -0.473 0.000 2.528 216 S HA 0.120 4.592 4.470 0.004 0.000 0.219 216 S C 1.883 176.355 174.600 -0.212 0.000 0.985 216 S CA -0.136 57.793 58.200 -0.452 0.000 0.914 216 S CB -0.186 62.523 63.200 -0.819 0.000 0.776 216 S HN 0.367 nan 8.310 nan 0.000 0.526 217 R N 1.557 121.965 120.500 -0.155 0.000 2.097 217 R HA -0.112 4.230 4.340 0.004 0.000 0.236 217 R C 2.269 178.535 176.300 -0.058 0.000 1.135 217 R CA 2.286 58.338 56.100 -0.080 0.000 0.934 217 R CB -0.752 29.514 30.300 -0.057 0.000 0.846 217 R HN 0.507 nan 8.270 nan 0.000 0.431 218 V N -2.086 117.792 119.914 -0.060 0.000 2.809 218 V HA 0.106 4.228 4.120 0.004 0.000 0.256 218 V C 1.997 178.068 176.094 -0.038 0.000 1.080 218 V CA 1.686 63.964 62.300 -0.037 0.000 1.102 218 V CB -0.830 30.977 31.823 -0.026 0.000 0.705 218 V HN 0.423 nan 8.190 nan 0.000 0.475 219 G N 0.662 109.427 108.800 -0.058 0.000 2.509 219 G HA2 0.114 4.076 3.960 0.004 0.000 0.218 219 G HA3 0.114 4.076 3.960 0.004 0.000 0.218 219 G C 1.180 176.064 174.900 -0.027 0.000 1.124 219 G CA 0.606 45.677 45.100 -0.049 0.000 0.776 219 G HN 0.837 nan 8.290 nan 0.000 0.547 220 G N -0.199 108.588 108.800 -0.023 0.000 3.774 220 G HA2 0.501 4.464 3.960 0.004 0.000 0.287 220 G HA3 0.501 4.464 3.960 0.004 0.000 0.287 220 G C 0.673 175.572 174.900 -0.002 0.000 1.030 220 G CA 0.399 45.497 45.100 -0.003 0.000 0.824 220 G HN 0.524 nan 8.290 nan 0.000 0.518 221 G N 0.121 108.917 108.800 -0.007 0.000 2.494 221 G HA2 0.210 4.172 3.960 0.004 0.000 0.270 221 G HA3 0.210 4.172 3.960 0.004 0.000 0.270 221 G C 0.039 174.938 174.900 -0.001 0.000 1.423 221 G CA -0.729 44.370 45.100 -0.003 0.000 1.055 221 G HN 0.191 nan 8.290 nan 0.000 0.536 222 N N 0.767 119.467 118.700 -0.000 0.000 2.414 222 N HA 0.045 4.788 4.740 0.004 0.000 0.268 222 N C -1.355 174.153 175.510 -0.003 0.000 1.286 222 N CA -1.047 52.002 53.050 -0.001 0.000 0.896 222 N CB 1.512 39.999 38.487 0.000 0.000 1.093 222 N HN -0.059 nan 8.380 nan 0.000 0.480 223 P HA -0.055 nan 4.420 nan 0.000 0.217 223 P C 0.608 177.905 177.300 -0.006 0.000 1.150 223 P CA 1.179 64.277 63.100 -0.005 0.000 0.832 223 P CB 0.441 32.140 31.700 -0.002 0.000 0.787 224 E N -0.737 119.462 120.200 -0.003 0.000 2.047 224 E HA -0.119 4.233 4.350 0.004 0.000 0.191 224 E C 1.903 178.501 176.600 -0.003 0.000 0.987 224 E CA 0.813 57.213 56.400 -0.000 0.000 0.799 224 E CB -1.189 28.512 29.700 0.002 0.000 0.752 224 E HN 0.048 nan 8.360 nan 0.000 0.449 225 L N 0.328 121.546 121.223 -0.008 0.000 2.017 225 L HA -0.065 4.277 4.340 0.004 0.000 0.208 225 L C 2.282 179.134 176.870 -0.030 0.000 1.073 225 L CA 2.209 57.040 54.840 -0.015 0.000 0.745 225 L CB -1.399 40.655 42.059 -0.008 0.000 0.894 225 L HN 0.276 nan 8.230 nan 0.000 0.432 226 G N -2.101 106.682 108.800 -0.028 0.000 2.418 226 G HA2 -0.248 3.714 3.960 0.004 0.000 0.217 226 G HA3 -0.248 3.714 3.960 0.004 0.000 0.217 226 G C 1.528 176.392 174.900 -0.060 0.000 1.158 226 G CA 1.283 46.354 45.100 -0.048 0.000 0.771 226 G HN 0.398 nan 8.290 nan 0.000 0.545 227 T N 1.200 115.734 114.554 -0.033 0.000 2.746 227 T HA -0.072 4.280 4.350 0.004 0.000 0.267 227 T C 2.470 177.163 174.700 -0.011 0.000 1.039 227 T CA 1.162 63.246 62.100 -0.025 0.000 1.142 227 T CB -0.186 68.676 68.868 -0.011 0.000 0.866 227 T HN 0.147 nan 8.240 nan 0.000 0.444 228 M N 0.329 119.938 119.600 0.015 0.000 2.117 228 M HA -0.054 4.428 4.480 0.004 0.000 0.262 228 M C 2.415 178.754 176.300 0.064 0.000 1.065 228 M CA 1.695 57.053 55.300 0.098 0.000 1.114 228 M CB -0.462 32.166 32.600 0.047 0.000 1.361 228 M HN 0.302 nan 8.290 nan 0.000 0.408 229 M N -0.675 118.860 119.600 -0.109 0.000 2.159 229 M HA -0.145 4.337 4.480 0.004 0.000 0.263 229 M C 2.337 178.441 176.300 -0.327 0.000 1.063 229 M CA 1.637 56.722 55.300 -0.357 0.000 1.110 229 M CB -0.553 31.631 32.600 -0.693 0.000 1.374 229 M HN 0.325 nan 8.290 nan 0.000 0.411 230 A N -0.032 122.672 122.820 -0.193 0.000 1.898 230 A HA -0.112 4.210 4.320 0.004 0.000 0.216 230 A C 2.202 179.738 177.584 -0.080 0.000 1.181 230 A CA 2.014 53.977 52.037 -0.122 0.000 0.620 230 A CB -1.066 17.881 19.000 -0.088 0.000 0.819 230 A HN 0.420 nan 8.150 nan 0.000 0.442 231 T N -1.194 113.324 114.554 -0.059 0.000 2.684 231 T HA -0.165 4.187 4.350 0.004 0.000 0.267 231 T C 1.574 176.150 174.700 -0.207 0.000 1.036 231 T CA 1.937 63.959 62.100 -0.130 0.000 1.148 231 T CB -0.419 68.367 68.868 -0.137 0.000 0.863 231 T HN 0.585 nan 8.240 nan 0.000 0.436 232 Y N 0.326 120.587 120.300 -0.066 0.000 2.500 232 Y HA 0.282 4.835 4.550 0.005 0.000 0.270 232 Y C 1.737 177.625 175.900 -0.020 0.000 1.134 232 Y CA 0.043 58.120 58.100 -0.039 0.000 1.293 232 Y CB 0.263 38.703 38.460 -0.034 0.000 1.063 232 Y HN 0.085 nan 8.280 nan 0.000 0.534 233 N N -0.191 118.552 118.700 0.072 0.000 2.416 233 N HA -0.000 4.742 4.740 0.004 0.000 0.267 233 N C 1.314 176.831 175.510 0.013 0.000 1.294 233 N CA 0.005 53.097 53.050 0.071 0.000 0.891 233 N CB 0.018 38.604 38.487 0.165 0.000 1.238 233 N HN 0.123 nan 8.380 nan 0.000 0.508 234 Q N 0.564 120.350 119.800 -0.023 0.000 2.061 234 Q HA -0.186 4.156 4.340 0.004 0.000 0.204 234 Q C 1.771 177.749 176.000 -0.037 0.000 0.984 234 Q CA 1.421 57.199 55.803 -0.042 0.000 0.846 234 Q CB 0.077 28.780 28.738 -0.059 0.000 0.902 234 Q HN 0.485 nan 8.270 nan 0.000 0.421 235 R N -0.455 120.027 120.500 -0.030 0.000 2.073 235 R HA -0.127 4.216 4.340 0.004 0.000 0.234 235 R C 2.204 178.471 176.300 -0.055 0.000 1.134 235 R CA 1.447 57.527 56.100 -0.033 0.000 0.952 235 R CB -0.316 29.972 30.300 -0.020 0.000 0.850 235 R HN 0.267 nan 8.270 nan 0.000 0.433 236 A N 1.143 123.927 122.820 -0.060 0.000 1.898 236 A HA -0.147 4.175 4.320 0.004 0.000 0.216 236 A C 2.036 179.506 177.584 -0.189 0.000 1.181 236 A CA 1.176 53.137 52.037 -0.128 0.000 0.620 236 A CB -0.608 18.327 19.000 -0.108 0.000 0.819 236 A HN 0.396 nan 8.150 nan 0.000 0.442 237 L N -0.781 120.379 121.223 -0.105 0.000 2.017 237 L HA -0.106 4.236 4.340 0.004 0.000 0.208 237 L C 2.213 179.018 176.870 -0.108 0.000 1.073 237 L CA 1.947 56.727 54.840 -0.099 0.000 0.745 237 L CB -0.762 41.279 42.059 -0.032 0.000 0.894 237 L HN 0.306 nan 8.230 nan 0.000 0.432 238 L N 0.020 121.198 121.223 -0.076 0.000 2.042 238 L HA -0.221 4.122 4.340 0.004 0.000 0.210 238 L C 2.621 179.458 176.870 -0.054 0.000 1.076 238 L CA 2.325 57.135 54.840 -0.050 0.000 0.749 238 L CB -0.885 41.153 42.059 -0.035 0.000 0.893 238 L HN 0.466 nan 8.230 nan 0.000 0.432 239 K N -0.832 119.515 120.400 -0.088 0.000 2.032 239 K HA -0.138 4.185 4.320 0.004 0.000 0.209 239 K C 2.032 178.566 176.600 -0.111 0.000 1.048 239 K CA 2.153 58.392 56.287 -0.081 0.000 0.927 239 K CB -0.718 31.726 32.500 -0.093 0.000 0.712 239 K HN 0.288 nan 8.250 nan 0.000 0.441 240 S N 0.606 116.113 115.700 -0.321 0.000 2.370 240 S HA -0.090 4.382 4.470 0.004 0.000 0.226 240 S C 1.820 176.445 174.600 0.042 0.000 1.033 240 S CA 1.544 59.496 58.200 -0.414 0.000 1.011 240 S CB -0.390 62.383 63.200 -0.712 0.000 0.852 240 S HN 0.298 nan 8.310 nan 0.000 0.457 241 L N 1.110 122.343 121.223 0.018 0.000 2.083 241 L HA -0.178 4.165 4.340 0.004 0.000 0.209 241 L C 2.718 179.698 176.870 0.183 0.000 1.083 241 L CA 1.208 56.114 54.840 0.110 0.000 0.752 241 L CB -0.459 41.620 42.059 0.034 0.000 0.899 241 L HN 0.363 nan 8.230 nan 0.000 0.433 242 Q N -0.391 119.479 119.800 0.118 0.000 2.046 242 Q HA -0.214 4.128 4.340 0.004 0.000 0.200 242 Q C 1.837 177.928 176.000 0.152 0.000 0.975 242 Q CA 1.643 57.512 55.803 0.111 0.000 0.836 242 Q CB -0.093 28.685 28.738 0.066 0.000 0.896 242 Q HN 0.413 nan 8.270 nan 0.000 0.428 243 D N -0.193 120.338 120.400 0.219 0.000 2.104 243 D HA -0.182 4.461 4.640 0.004 0.000 0.194 243 D C 1.553 178.064 176.300 0.351 0.000 0.994 243 D CA 0.986 55.164 54.000 0.296 0.000 0.830 243 D CB -0.352 40.750 40.800 0.502 0.000 0.959 243 D HN 0.228 nan 8.370 nan 0.000 0.452 244 Y N 1.496 121.964 120.300 0.280 0.000 2.081 244 Y HA -0.271 4.282 4.550 0.004 0.000 0.280 244 Y C 2.484 178.483 175.900 0.166 0.000 1.163 244 Y CA 2.189 60.427 58.100 0.231 0.000 1.135 244 Y CB -0.143 38.417 38.460 0.167 0.000 0.970 244 Y HN -0.166 nan 8.280 nan 0.000 0.498 245 R N 0.059 120.669 120.500 0.183 0.000 2.096 245 R HA -0.208 4.135 4.340 0.004 0.000 0.235 245 R C 2.183 178.463 176.300 -0.034 0.000 1.127 245 R CA 1.968 58.112 56.100 0.074 0.000 0.968 245 R CB -0.225 30.152 30.300 0.129 0.000 0.861 245 R HN 0.531 nan 8.270 nan 0.000 0.440 246 Q N -1.007 118.773 119.800 -0.033 0.000 2.079 246 Q HA -0.162 4.181 4.340 0.004 0.000 0.200 246 Q C 2.031 177.916 176.000 -0.192 0.000 0.974 246 Q CA 1.371 57.108 55.803 -0.110 0.000 0.840 246 Q CB -0.108 28.553 28.738 -0.129 0.000 0.898 246 Q HN 0.545 nan 8.270 nan 0.000 0.430 247 H N 0.076 119.070 119.070 -0.127 0.000 2.357 247 H HA -0.107 4.451 4.556 0.004 0.000 0.301 247 H C 2.188 177.393 175.328 -0.206 0.000 1.082 247 H CA 1.208 57.159 56.048 -0.162 0.000 1.342 247 H CB -0.085 29.565 29.762 -0.185 0.000 1.389 247 H HN 0.166 nan 8.280 nan 0.000 0.511 248 L N 1.469 122.566 121.223 -0.210 0.000 2.012 248 L HA -0.168 4.175 4.340 0.004 0.000 0.210 248 L C 1.749 178.574 176.870 -0.076 0.000 1.073 248 L CA 1.706 56.434 54.840 -0.187 0.000 0.748 248 L CB -0.493 41.421 42.059 -0.242 0.000 0.891 248 L HN 0.032 nan 8.230 nan 0.000 0.431 249 D N -0.874 119.486 120.400 -0.068 0.000 2.149 249 D HA -0.202 4.441 4.640 0.004 0.000 0.198 249 D C 2.200 178.476 176.300 -0.039 0.000 0.990 249 D CA 1.110 55.085 54.000 -0.042 0.000 0.839 249 D CB -0.092 40.682 40.800 -0.042 0.000 0.948 249 D HN 0.489 nan 8.370 nan 0.000 0.460 250 Q N 0.044 119.814 119.800 -0.050 0.000 2.050 250 Q HA -0.082 4.260 4.340 0.004 0.000 0.202 250 Q C 2.687 178.678 176.000 -0.015 0.000 0.980 250 Q CA 0.585 56.366 55.803 -0.036 0.000 0.840 250 Q CB -0.374 28.340 28.738 -0.038 0.000 0.898 250 Q HN 0.388 nan 8.270 nan 0.000 0.424 251 L N 0.316 121.536 121.223 -0.005 0.000 2.042 251 L HA -0.209 4.133 4.340 0.004 0.000 0.210 251 L C 2.470 179.354 176.870 0.023 0.000 1.076 251 L CA 0.992 55.842 54.840 0.017 0.000 0.749 251 L CB -0.459 41.609 42.059 0.016 0.000 0.893 251 L HN 0.185 nan 8.230 nan 0.000 0.432 252 I N -0.743 119.833 120.570 0.010 0.000 2.226 252 I HA -0.291 3.881 4.170 0.004 0.000 0.245 252 I C 2.506 178.621 176.117 -0.003 0.000 1.100 252 I CA 1.548 62.857 61.300 0.015 0.000 1.374 252 I CB -0.538 37.468 38.000 0.011 0.000 1.057 252 I HN 0.257 nan 8.210 nan 0.000 0.413 253 T N 1.250 115.793 114.554 -0.018 0.000 2.684 253 T HA -0.173 4.180 4.350 0.004 0.000 0.267 253 T C 1.858 176.520 174.700 -0.063 0.000 1.036 253 T CA 1.383 63.460 62.100 -0.038 0.000 1.148 253 T CB -0.328 68.517 68.868 -0.039 0.000 0.863 253 T HN 0.086 nan 8.240 nan 0.000 0.436 254 L N 0.386 121.578 121.223 -0.052 0.000 2.042 254 L HA -0.039 4.303 4.340 0.004 0.000 0.210 254 L C 2.308 179.084 176.870 -0.156 0.000 1.076 254 L CA 1.548 56.338 54.840 -0.084 0.000 0.749 254 L CB -0.706 41.345 42.059 -0.012 0.000 0.893 254 L HN 0.307 nan 8.230 nan 0.000 0.432 255 I N -1.849 118.695 120.570 -0.043 0.000 2.286 255 I HA -0.233 3.939 4.170 0.004 0.000 0.245 255 I C 2.445 178.514 176.117 -0.080 0.000 1.104 255 I CA 0.865 62.175 61.300 0.016 0.000 1.397 255 I CB -0.376 37.733 38.000 0.181 0.000 1.072 255 I HN 0.118 nan 8.210 nan 0.000 0.417 256 S N 1.139 116.806 115.700 -0.056 0.000 2.374 256 S HA -0.169 4.303 4.470 0.004 0.000 0.227 256 S C 1.567 176.092 174.600 -0.125 0.000 1.037 256 S CA 1.580 59.745 58.200 -0.058 0.000 1.024 256 S CB -0.345 62.831 63.200 -0.040 0.000 0.861 256 S HN 0.455 nan 8.310 nan 0.000 0.456 257 N N 1.001 119.588 118.700 -0.189 0.000 2.398 257 N HA 0.085 4.827 4.740 0.004 0.000 0.188 257 N C -0.265 175.005 175.510 -0.400 0.000 1.122 257 N CA 0.084 52.999 53.050 -0.225 0.000 0.866 257 N CB -0.116 38.263 38.487 -0.179 0.000 0.970 257 N HN 0.438 nan 8.380 nan 0.000 0.462 258 Q N -0.112 119.287 119.800 -0.668 0.000 2.453 258 Q HA -0.241 4.102 4.340 0.004 0.000 0.294 258 Q C -0.817 174.324 176.000 -1.431 0.000 1.295 258 Q CA 0.439 55.353 55.803 -1.481 0.000 0.853 258 Q CB -2.139 26.120 28.738 -0.798 0.000 1.193 258 Q HN 0.540 nan 8.270 nan 0.000 0.461 259 Q N -0.456 118.836 119.800 -0.845 0.000 3.026 259 Q HA 0.012 4.354 4.340 0.004 0.000 0.258 259 Q C 0.311 176.170 176.000 -0.235 0.000 1.388 259 Q CA -0.097 55.452 55.803 -0.423 0.000 1.000 259 Q CB -0.175 28.434 28.738 -0.214 0.000 1.634 259 Q HN 0.442 nan 8.270 nan 0.000 0.571 260 W N 1.281 122.593 121.300 0.020 0.000 2.388 260 W HA -0.059 4.603 4.660 0.004 0.000 0.294 260 W C -0.700 175.850 176.519 0.052 0.000 1.212 260 W CA 0.015 57.378 57.345 0.029 0.000 1.271 260 W CB -0.970 28.497 29.460 0.012 0.000 1.126 260 W HN 0.495 nan 8.180 nan 0.000 0.535 261 P HA -0.219 nan 4.420 nan 0.000 0.217 261 P C 1.182 178.588 177.300 0.176 0.000 1.150 261 P CA 1.892 65.103 63.100 0.185 0.000 0.832 261 P CB -0.018 31.749 31.700 0.111 0.000 0.787 262 E N -0.325 119.943 120.200 0.112 0.000 2.106 262 E HA -0.152 4.201 4.350 0.004 0.000 0.192 262 E C 1.812 178.472 176.600 0.099 0.000 0.984 262 E CA 0.706 57.152 56.400 0.076 0.000 0.806 262 E CB -1.170 28.546 29.700 0.026 0.000 0.750 262 E HN -0.019 nan 8.360 nan 0.000 0.458 263 L N 0.926 122.241 121.223 0.153 0.000 2.017 263 L HA -0.194 4.148 4.340 0.004 0.000 0.208 263 L C 2.435 179.408 176.870 0.171 0.000 1.073 263 L CA 2.393 57.341 54.840 0.180 0.000 0.745 263 L CB -0.982 41.262 42.059 0.308 0.000 0.894 263 L HN 0.426 nan 8.230 nan 0.000 0.432 264 H N -0.573 118.566 119.070 0.115 0.000 2.319 264 H HA -0.266 4.292 4.556 0.004 0.000 0.297 264 H C 2.352 177.710 175.328 0.049 0.000 1.097 264 H CA 2.026 58.118 56.048 0.073 0.000 1.285 264 H CB 0.194 30.001 29.762 0.074 0.000 1.368 264 H HN 0.230 nan 8.280 nan 0.000 0.495 265 R N 1.197 121.677 120.500 -0.034 0.000 2.083 265 R HA -0.127 4.215 4.340 0.004 0.000 0.237 265 R C 2.799 179.049 176.300 -0.084 0.000 1.137 265 R CA 1.719 57.767 56.100 -0.087 0.000 0.951 265 R CB -1.162 29.143 30.300 0.007 0.000 0.851 265 R HN 0.492 nan 8.270 nan 0.000 0.434 266 L N -0.264 120.942 121.223 -0.028 0.000 2.046 266 L HA -0.119 4.223 4.340 0.004 0.000 0.208 266 L C 2.009 178.852 176.870 -0.044 0.000 1.077 266 L CA 1.537 56.366 54.840 -0.019 0.000 0.747 266 L CB -0.168 41.900 42.059 0.015 0.000 0.896 266 L HN 0.302 nan 8.230 nan 0.000 0.432 267 L N -0.924 120.268 121.223 -0.052 0.000 2.156 267 L HA -0.161 4.181 4.340 0.004 0.000 0.208 267 L C 2.616 179.428 176.870 -0.096 0.000 1.095 267 L CA 0.831 55.640 54.840 -0.051 0.000 0.770 267 L CB -0.466 41.588 42.059 -0.009 0.000 0.914 267 L HN 0.386 nan 8.230 nan 0.000 0.439 268 Q N -0.297 119.392 119.800 -0.185 0.000 2.084 268 Q HA -0.289 4.053 4.340 0.004 0.000 0.202 268 Q C 2.192 178.134 176.000 -0.095 0.000 0.978 268 Q CA 1.690 57.390 55.803 -0.172 0.000 0.844 268 Q CB -0.092 28.490 28.738 -0.261 0.000 0.898 268 Q HN 0.352 nan 8.270 nan 0.000 0.426 269 Q N 0.300 120.050 119.800 -0.084 0.000 2.084 269 Q HA -0.156 4.186 4.340 0.004 0.000 0.202 269 Q C 1.997 177.968 176.000 -0.049 0.000 0.978 269 Q CA 2.344 58.113 55.803 -0.056 0.000 0.844 269 Q CB -0.303 28.407 28.738 -0.047 0.000 0.898 269 Q HN 0.524 nan 8.270 nan 0.000 0.426 270 T N -1.306 113.216 114.554 -0.054 0.000 2.857 270 T HA -0.126 4.226 4.350 0.004 0.000 0.266 270 T C 1.708 176.386 174.700 -0.036 0.000 1.048 270 T CA 1.145 63.213 62.100 -0.052 0.000 1.139 270 T CB -0.608 68.227 68.868 -0.056 0.000 0.874 270 T HN 0.361 nan 8.240 nan 0.000 0.455 271 N N 2.494 121.173 118.700 -0.034 0.000 2.069 271 N HA -0.095 4.647 4.740 0.004 0.000 0.191 271 N C 2.265 177.768 175.510 -0.013 0.000 1.031 271 N CA 2.019 55.055 53.050 -0.022 0.000 0.852 271 N CB -0.977 37.495 38.487 -0.025 0.000 1.018 271 N HN 0.561 nan 8.380 nan 0.000 0.423 272 G N 0.151 108.940 108.800 -0.018 0.000 2.402 272 G HA2 -0.187 3.775 3.960 0.004 0.000 0.216 272 G HA3 -0.187 3.775 3.960 0.004 0.000 0.216 272 G C 1.282 176.185 174.900 0.006 0.000 1.162 272 G CA 0.669 45.764 45.100 -0.009 0.000 0.777 272 G HN 0.315 nan 8.290 nan 0.000 0.539 273 D N -0.022 120.381 120.400 0.006 0.000 2.178 273 D HA -0.060 4.582 4.640 0.004 0.000 0.201 273 D C 2.372 178.747 176.300 0.125 0.000 0.980 273 D CA 0.462 54.487 54.000 0.041 0.000 0.842 273 D CB -0.180 40.627 40.800 0.010 0.000 0.948 273 D HN 0.289 nan 8.370 nan 0.000 0.472 274 R N 0.715 121.258 120.500 0.072 0.000 2.120 274 R HA -0.135 4.207 4.340 0.004 0.000 0.234 274 R C 1.209 177.597 176.300 0.147 0.000 1.123 274 R CA 1.222 57.383 56.100 0.102 0.000 0.975 274 R CB 0.079 30.387 30.300 0.014 0.000 0.866 274 R HN 0.022 nan 8.270 nan 0.000 0.446 275 D N 0.733 121.179 120.400 0.076 0.000 2.190 275 D HA -0.177 4.465 4.640 0.004 0.000 0.200 275 D C 1.481 177.800 176.300 0.030 0.000 0.992 275 D CA 1.330 55.356 54.000 0.044 0.000 0.854 275 D CB -0.039 40.770 40.800 0.016 0.000 0.936 275 D HN 0.352 nan 8.370 nan 0.000 0.462 276 K N -0.416 119.994 120.400 0.017 0.000 2.280 276 K HA -0.128 4.194 4.320 0.004 0.000 0.202 276 K C 1.487 177.931 176.600 -0.261 0.000 1.047 276 K CA 0.713 56.917 56.287 -0.138 0.000 0.942 276 K CB -0.085 32.277 32.500 -0.229 0.000 0.739 276 K HN 0.328 nan 8.250 nan 0.000 0.457 277 Y N -0.435 119.838 120.300 -0.046 0.000 2.482 277 Y HA -0.017 4.535 4.550 0.004 0.000 0.270 277 Y C 1.632 177.515 175.900 -0.028 0.000 1.152 277 Y CA -0.079 57.995 58.100 -0.043 0.000 1.292 277 Y CB 0.748 39.180 38.460 -0.048 0.000 1.070 277 Y HN -0.095 nan 8.280 nan 0.000 0.528 278 V N -3.413 116.552 119.914 0.085 0.000 3.398 278 V HA 0.226 4.349 4.120 0.004 0.000 0.298 278 V C 0.319 176.427 176.094 0.023 0.000 1.496 278 V CA -0.351 61.982 62.300 0.054 0.000 1.044 278 V CB -0.367 31.488 31.823 0.053 0.000 0.880 278 V HN 0.198 nan 8.190 nan 0.000 0.443 279 E N 0.000 120.202 120.200 0.004 0.000 2.725 279 E HA 0.000 4.352 4.350 0.004 0.000 0.291 279 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 279 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 279 E HN 0.000 nan 8.360 nan 0.000 0.440