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 1wcx_1_A DATA FIRST_RESID 8 DATA SEQUENCE AVRVAYAGLR RKEAFKALAE KLGFTPLLFP VQATEKVPVP EYRDQVRALA DATA SEQUENCE QGVDLFLATT GVGVRDLXEA GKALGLDLEG PLAKAFRLAR GAKAARALKE DATA SEQUENCE AGLPPHAVGD GTSKSLLPLL PQGRGVAALQ LYGKPLPLLE NALAERGYRV DATA SEQUENCE LPLXPYRHLP DPEGILRLEE ALLRGEVDAL AFVAAXQVEF LFEGAKDPKA DATA SEQUENCE LREALNTRVK ALAVGRVTAD ALREWGVKPF YVDETERLGS XLQGFKRALQ DATA SEQUENCE KE 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.651 177.584 0.112 0.000 1.274 8 A CA 0.000 52.065 52.037 0.046 0.000 0.836 8 A CB 0.000 19.025 19.000 0.042 0.000 0.831 9 V N 1.749 121.781 119.914 0.197 0.000 2.572 9 V HA 0.340 4.455 4.120 -0.008 0.000 0.291 9 V C 0.385 176.660 176.094 0.301 0.000 1.039 9 V CA 0.126 62.599 62.300 0.287 0.000 1.055 9 V CB 0.785 32.897 31.823 0.481 0.000 0.969 9 V HN 0.773 nan 8.190 nan 0.000 0.482 10 R N 3.609 124.221 120.500 0.187 0.000 2.207 10 R HA 0.548 4.884 4.340 -0.008 0.000 0.334 10 R C -0.964 175.400 176.300 0.107 0.000 1.013 10 R CA -0.233 55.955 56.100 0.147 0.000 0.858 10 R CB 1.274 31.640 30.300 0.111 0.000 1.094 10 R HN 0.503 nan 8.270 nan 0.000 0.457 11 V N 2.835 122.810 119.914 0.101 0.000 2.378 11 V HA 0.643 4.758 4.120 -0.008 0.000 0.288 11 V C 0.093 176.318 176.094 0.218 0.000 1.016 11 V CA -1.097 61.236 62.300 0.054 0.000 0.840 11 V CB 1.556 33.318 31.823 -0.101 0.000 0.994 11 V HN 0.866 nan 8.190 nan 0.000 0.431 12 A N 4.478 127.363 122.820 0.109 0.000 2.302 12 A HA 0.741 5.057 4.320 -0.008 0.000 0.285 12 A C -1.114 176.406 177.584 -0.108 0.000 1.105 12 A CA -0.393 51.714 52.037 0.117 0.000 0.816 12 A CB 0.629 19.721 19.000 0.154 0.000 1.067 12 A HN 0.904 nan 8.150 nan 0.000 0.489 13 Y N 1.239 121.277 120.300 -0.437 0.000 2.331 13 Y HA 0.485 5.033 4.550 -0.005 0.000 0.334 13 Y C 0.665 176.303 175.900 -0.436 0.000 0.960 13 Y CA -0.329 57.294 58.100 -0.797 0.000 1.130 13 Y CB 1.818 39.342 38.460 -1.561 0.000 1.164 13 Y HN 0.687 nan 8.280 nan 0.000 0.458 14 A N 4.121 126.447 122.820 -0.823 0.000 2.275 14 A HA 0.325 4.641 4.320 -0.008 0.000 0.212 14 A C 1.032 178.242 177.584 -0.623 0.000 1.201 14 A CA 0.510 52.189 52.037 -0.596 0.000 0.843 14 A CB -0.616 18.012 19.000 -0.619 0.000 0.873 14 A HN 0.855 nan 8.150 nan 0.000 0.492 15 G N -1.628 106.419 108.800 -1.256 0.000 2.580 15 G HA2 0.423 4.378 3.960 -0.008 0.000 0.278 15 G HA3 0.423 4.378 3.960 -0.008 0.000 0.278 15 G C 0.386 175.140 174.900 -0.244 0.000 1.212 15 G CA 0.021 44.632 45.100 -0.816 0.000 0.939 15 G HN 0.350 nan 8.290 nan 0.000 0.513 16 L N -0.808 120.389 121.223 -0.042 0.000 2.638 16 L HA 0.268 4.604 4.340 -0.008 0.000 0.195 16 L C 2.734 179.666 176.870 0.103 0.000 1.065 16 L CA 0.635 55.502 54.840 0.044 0.000 0.859 16 L CB -0.294 41.781 42.059 0.026 0.000 1.269 16 L HN 0.653 nan 8.230 nan 0.000 0.484 17 R N -0.192 120.367 120.500 0.098 0.000 2.148 17 R HA -0.007 4.329 4.340 -0.008 0.000 0.227 17 R C 0.931 177.295 176.300 0.107 0.000 1.103 17 R CA 1.182 57.337 56.100 0.093 0.000 0.983 17 R CB -0.378 29.965 30.300 0.073 0.000 0.874 17 R HN 0.295 nan 8.270 nan 0.000 0.451 18 R N 1.356 121.958 120.500 0.169 0.000 2.613 18 R HA 0.134 4.469 4.340 -0.008 0.000 0.361 18 R C 1.038 177.369 176.300 0.052 0.000 1.072 18 R CA -0.083 56.086 56.100 0.115 0.000 1.089 18 R CB 0.667 31.036 30.300 0.116 0.000 1.343 18 R HN 0.333 nan 8.270 nan 0.000 0.571 19 K N 0.882 121.359 120.400 0.128 0.000 2.152 19 K HA -0.206 4.110 4.320 -0.008 0.000 0.206 19 K C 1.591 178.210 176.600 0.032 0.000 1.048 19 K CA 1.497 57.824 56.287 0.067 0.000 0.933 19 K CB 0.045 32.631 32.500 0.144 0.000 0.721 19 K HN 0.158 nan 8.250 nan 0.000 0.447 20 E N 0.820 121.037 120.200 0.027 0.000 2.072 20 E HA -0.139 4.207 4.350 -0.008 0.000 0.191 20 E C 2.010 178.602 176.600 -0.012 0.000 0.985 20 E CA 0.960 57.366 56.400 0.010 0.000 0.801 20 E CB -0.074 29.632 29.700 0.009 0.000 0.750 20 E HN 0.488 nan 8.360 nan 0.000 0.452 21 A N 0.510 123.321 122.820 -0.015 0.000 1.929 21 A HA -0.116 4.200 4.320 -0.008 0.000 0.216 21 A C 1.913 179.457 177.584 -0.067 0.000 1.176 21 A CA 0.824 52.843 52.037 -0.031 0.000 0.628 21 A CB -0.740 18.254 19.000 -0.011 0.000 0.816 21 A HN 0.491 nan 8.150 nan 0.000 0.444 22 F N 1.064 120.848 119.950 -0.276 0.000 2.095 22 F HA -0.203 4.322 4.527 -0.004 0.000 0.298 22 F C 2.149 177.821 175.800 -0.214 0.000 1.104 22 F CA 2.370 60.141 58.000 -0.381 0.000 1.232 22 F CB -0.188 38.280 39.000 -0.886 0.000 0.987 22 F HN 0.217 nan 8.300 nan 0.000 0.475 23 K N 0.406 120.698 120.400 -0.182 0.000 2.002 23 K HA -0.176 4.139 4.320 -0.008 0.000 0.209 23 K C 2.280 178.752 176.600 -0.213 0.000 1.048 23 K CA 1.417 57.581 56.287 -0.205 0.000 0.930 23 K CB -0.591 31.887 32.500 -0.036 0.000 0.714 23 K HN 0.340 nan 8.250 nan 0.000 0.438 24 A N 1.338 124.076 122.820 -0.138 0.000 1.883 24 A HA -0.150 4.166 4.320 -0.008 0.000 0.217 24 A C 2.180 179.693 177.584 -0.120 0.000 1.186 24 A CA 1.571 53.547 52.037 -0.102 0.000 0.624 24 A CB -0.710 18.250 19.000 -0.065 0.000 0.822 24 A HN 0.340 nan 8.150 nan 0.000 0.444 25 L N -0.817 120.316 121.223 -0.151 0.000 1.994 25 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 25 L C 3.138 179.929 176.870 -0.131 0.000 1.071 25 L CA 1.144 55.911 54.840 -0.123 0.000 0.745 25 L CB -0.638 41.356 42.059 -0.109 0.000 0.892 25 L HN 0.424 nan 8.230 nan 0.000 0.431 26 A N -0.017 122.623 122.820 -0.300 0.000 1.917 26 A HA -0.262 4.054 4.320 -0.008 0.000 0.219 26 A C 2.176 179.745 177.584 -0.025 0.000 1.182 26 A CA 2.005 53.932 52.037 -0.183 0.000 0.633 26 A CB -0.558 18.082 19.000 -0.600 0.000 0.819 26 A HN 0.497 nan 8.150 nan 0.000 0.448 27 E N -0.264 119.878 120.200 -0.096 0.000 2.051 27 E HA -0.204 4.141 4.350 -0.008 0.000 0.192 27 E C 2.041 178.605 176.600 -0.060 0.000 0.991 27 E CA 1.431 57.796 56.400 -0.058 0.000 0.799 27 E CB -0.198 29.464 29.700 -0.064 0.000 0.748 27 E HN 0.595 nan 8.360 nan 0.000 0.449 28 K N 0.454 120.816 120.400 -0.063 0.000 2.209 28 K HA -0.080 4.236 4.320 -0.008 0.000 0.204 28 K C 1.814 178.365 176.600 -0.080 0.000 1.048 28 K CA 0.730 56.980 56.287 -0.062 0.000 0.940 28 K CB 0.013 32.483 32.500 -0.051 0.000 0.729 28 K HN 0.148 nan 8.250 nan 0.000 0.451 29 L N -0.260 120.914 121.223 -0.082 0.000 2.591 29 L HA 0.115 4.450 4.340 -0.008 0.000 0.228 29 L C 0.899 177.534 176.870 -0.393 0.000 1.133 29 L CA 0.171 54.913 54.840 -0.165 0.000 0.880 29 L CB 0.127 42.166 42.059 -0.034 0.000 1.033 29 L HN 0.400 nan 8.230 nan 0.000 0.450 30 G N -0.169 108.473 108.800 -0.264 0.000 2.136 30 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.242 30 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.242 30 G C 0.027 174.759 174.900 -0.279 0.000 0.989 30 G CA -0.335 44.596 45.100 -0.282 0.000 0.682 30 G HN 0.232 nan 8.290 nan 0.000 0.522 31 F N 0.084 120.009 119.950 -0.041 0.000 2.440 31 F HA 0.625 5.148 4.527 -0.007 0.000 0.328 31 F C 0.926 176.707 175.800 -0.032 0.000 1.070 31 F CA -0.752 57.240 58.000 -0.014 0.000 1.011 31 F CB 1.929 40.927 39.000 -0.003 0.000 1.226 31 F HN -0.080 nan 8.300 nan 0.000 0.491 32 T N 4.306 118.997 114.554 0.228 0.000 2.781 32 T HA 0.250 4.595 4.350 -0.008 0.000 0.305 32 T C -2.554 172.213 174.700 0.111 0.000 1.001 32 T CA -1.355 60.816 62.100 0.117 0.000 0.950 32 T CB 0.564 69.493 68.868 0.102 0.000 0.955 32 T HN 0.179 nan 8.240 nan 0.000 0.471 33 P HA 0.407 nan 4.420 nan 0.000 0.279 33 P C -1.011 176.372 177.300 0.137 0.000 1.239 33 P CA -0.501 62.661 63.100 0.103 0.000 0.789 33 P CB 1.152 32.806 31.700 -0.077 0.000 0.933 34 L N 3.453 124.803 121.223 0.212 0.000 2.409 34 L HA 0.454 4.789 4.340 -0.008 0.000 0.272 34 L C -0.043 176.778 176.870 -0.081 0.000 0.980 34 L CA -0.827 54.014 54.840 0.002 0.000 0.826 34 L CB 2.096 44.218 42.059 0.105 0.000 1.268 34 L HN 0.208 nan 8.230 nan 0.000 0.407 35 L N 3.950 124.984 121.223 -0.315 0.000 2.262 35 L HA 0.432 4.767 4.340 -0.008 0.000 0.288 35 L C -1.008 175.562 176.870 -0.500 0.000 1.035 35 L CA -0.034 54.669 54.840 -0.228 0.000 0.820 35 L CB 0.693 42.686 42.059 -0.110 0.000 1.204 35 L HN 0.506 nan 8.230 nan 0.000 0.424 36 F N 4.477 124.384 119.950 -0.072 0.000 2.622 36 F HA 0.287 4.810 4.527 -0.007 0.000 0.338 36 F C -1.930 173.784 175.800 -0.144 0.000 1.334 36 F CA -1.871 56.068 58.000 -0.101 0.000 1.179 36 F CB 1.142 40.066 39.000 -0.128 0.000 1.471 36 F HN 0.306 nan 8.300 nan 0.000 0.576 37 P HA -0.010 nan 4.420 nan 0.000 0.269 37 P C 0.525 177.818 177.300 -0.012 0.000 1.209 37 P CA 0.263 63.342 63.100 -0.036 0.000 0.776 37 P CB 2.038 33.726 31.700 -0.019 0.000 0.876 38 V N -0.896 119.008 119.914 -0.016 0.000 3.477 38 V HA 0.173 4.289 4.120 -0.008 0.000 0.297 38 V C 0.624 176.713 176.094 -0.008 0.000 1.433 38 V CA 0.249 62.555 62.300 0.010 0.000 1.052 38 V CB -0.697 31.166 31.823 0.066 0.000 0.895 38 V HN 0.651 nan 8.190 nan 0.000 0.438 39 Q N 0.861 120.663 119.800 0.003 0.000 2.433 39 Q HA 0.874 5.209 4.340 -0.008 0.000 0.279 39 Q C -0.981 175.000 176.000 -0.031 0.000 1.105 39 Q CA -0.530 55.245 55.803 -0.047 0.000 0.815 39 Q CB 2.689 31.530 28.738 0.172 0.000 1.403 39 Q HN 0.358 nan 8.270 nan 0.000 0.435 40 A N 1.369 124.162 122.820 -0.044 0.000 2.330 40 A HA 0.703 5.019 4.320 -0.008 0.000 0.313 40 A C -0.594 177.059 177.584 0.115 0.000 1.124 40 A CA -0.379 51.668 52.037 0.017 0.000 0.774 40 A CB 1.685 20.668 19.000 -0.028 0.000 1.198 40 A HN 0.798 nan 8.150 nan 0.000 0.465 41 T N 0.324 114.975 114.554 0.163 0.000 2.861 41 T HA 0.767 5.112 4.350 -0.008 0.000 0.287 41 T C -0.886 173.906 174.700 0.154 0.000 1.003 41 T CA -0.467 61.783 62.100 0.251 0.000 0.977 41 T CB 1.393 70.525 68.868 0.440 0.000 0.996 41 T HN 0.923 nan 8.240 nan 0.000 0.448 42 E N 1.446 121.727 120.200 0.135 0.000 2.366 42 E HA 0.545 4.891 4.350 -0.008 0.000 0.278 42 E C -1.424 175.245 176.600 0.116 0.000 0.923 42 E CA -1.291 55.170 56.400 0.101 0.000 0.761 42 E CB 1.491 31.234 29.700 0.071 0.000 1.231 42 E HN 0.300 nan 8.360 nan 0.000 0.443 43 K N 0.954 121.418 120.400 0.107 0.000 2.298 43 K HA 0.260 4.576 4.320 -0.008 0.000 0.280 43 K C -0.791 175.880 176.600 0.119 0.000 1.032 43 K CA -0.378 55.985 56.287 0.127 0.000 0.958 43 K CB 1.351 33.911 32.500 0.100 0.000 0.978 43 K HN 0.387 nan 8.250 nan 0.000 0.472 44 V N 6.923 126.917 119.914 0.133 0.000 2.498 44 V HA 0.217 4.332 4.120 -0.008 0.000 0.279 44 V C -2.064 174.183 176.094 0.255 0.000 1.048 44 V CA -1.917 60.468 62.300 0.142 0.000 0.967 44 V CB 1.079 32.934 31.823 0.053 0.000 0.988 44 V HN 0.713 nan 8.190 nan 0.000 0.473 45 P HA 0.064 nan 4.420 nan 0.000 0.263 45 P C 1.052 178.444 177.300 0.152 0.000 1.195 45 P CA 0.069 63.254 63.100 0.141 0.000 0.762 45 P CB 0.663 32.414 31.700 0.085 0.000 0.799 46 V N 7.123 127.054 119.914 0.027 0.000 2.317 46 V HA -0.204 3.912 4.120 -0.008 0.000 0.251 46 V C -0.424 175.469 176.094 -0.334 0.000 1.065 46 V CA 2.308 64.435 62.300 -0.290 0.000 1.049 46 V CB -2.148 29.552 31.823 -0.205 0.000 0.651 46 V HN 0.696 nan 8.190 nan 0.000 0.450 47 P HA -0.138 nan 4.420 nan 0.000 0.222 47 P C 1.344 178.620 177.300 -0.041 0.000 1.147 47 P CA 1.153 64.198 63.100 -0.092 0.000 0.790 47 P CB -0.048 31.628 31.700 -0.040 0.000 0.780 48 E N -0.377 119.844 120.200 0.035 0.000 2.268 48 E HA -0.149 4.196 4.350 -0.008 0.000 0.195 48 E C 0.820 177.536 176.600 0.193 0.000 0.995 48 E CA 1.040 57.512 56.400 0.120 0.000 0.836 48 E CB -0.317 29.487 29.700 0.173 0.000 0.763 48 E HN 0.597 nan 8.360 nan 0.000 0.491 49 Y N -1.235 119.075 120.300 0.018 0.000 2.721 49 Y HA 0.367 4.912 4.550 -0.008 0.000 0.251 49 Y C 1.444 177.357 175.900 0.021 0.000 1.136 49 Y CA -0.854 57.258 58.100 0.019 0.000 1.142 49 Y CB -0.482 37.991 38.460 0.022 0.000 1.212 49 Y HN -0.162 nan 8.280 nan 0.000 0.565 50 R N 0.506 120.902 120.500 -0.174 0.000 2.159 50 R HA -0.166 4.169 4.340 -0.008 0.000 0.237 50 R C 0.766 177.038 176.300 -0.047 0.000 1.131 50 R CA 1.988 57.985 56.100 -0.171 0.000 0.982 50 R CB -0.653 29.569 30.300 -0.130 0.000 0.868 50 R HN 0.426 nan 8.270 nan 0.000 0.453 51 D N 1.135 121.538 120.400 0.006 0.000 2.123 51 D HA -0.212 4.424 4.640 -0.008 0.000 0.196 51 D C 1.614 177.946 176.300 0.053 0.000 0.992 51 D CA 1.178 55.196 54.000 0.029 0.000 0.833 51 D CB -0.318 40.505 40.800 0.040 0.000 0.954 51 D HN 0.286 nan 8.370 nan 0.000 0.455 52 Q N 0.506 120.364 119.800 0.097 0.000 2.123 52 Q HA -0.003 4.333 4.340 -0.008 0.000 0.199 52 Q C 2.552 178.622 176.000 0.117 0.000 0.966 52 Q CA 0.449 56.325 55.803 0.123 0.000 0.845 52 Q CB -0.383 28.462 28.738 0.178 0.000 0.907 52 Q HN 0.218 nan 8.270 nan 0.000 0.439 53 V N 0.356 120.334 119.914 0.107 0.000 2.427 53 V HA -0.233 3.882 4.120 -0.008 0.000 0.248 53 V C 2.121 178.234 176.094 0.032 0.000 1.051 53 V CA 1.731 64.072 62.300 0.069 0.000 1.048 53 V CB -0.403 31.417 31.823 -0.006 0.000 0.666 53 V HN 0.285 nan 8.190 nan 0.000 0.456 54 R N -0.081 120.428 120.500 0.015 0.000 2.120 54 R HA -0.100 4.236 4.340 -0.008 0.000 0.234 54 R C 2.407 178.720 176.300 0.023 0.000 1.123 54 R CA 1.381 57.487 56.100 0.009 0.000 0.975 54 R CB -0.457 29.844 30.300 0.002 0.000 0.866 54 R HN 0.552 nan 8.270 nan 0.000 0.446 55 A N 1.049 123.892 122.820 0.038 0.000 1.898 55 A HA -0.148 4.167 4.320 -0.008 0.000 0.216 55 A C 2.028 179.641 177.584 0.049 0.000 1.181 55 A CA 0.911 52.975 52.037 0.044 0.000 0.620 55 A CB -0.460 18.572 19.000 0.055 0.000 0.819 55 A HN 0.251 nan 8.150 nan 0.000 0.442 56 L N 0.080 121.338 121.223 0.058 0.000 2.042 56 L HA -0.133 4.202 4.340 -0.008 0.000 0.210 56 L C 2.565 179.450 176.870 0.024 0.000 1.076 56 L CA 2.350 57.222 54.840 0.053 0.000 0.749 56 L CB -0.741 41.353 42.059 0.058 0.000 0.893 56 L HN 0.336 nan 8.230 nan 0.000 0.432 57 A N -1.539 121.290 122.820 0.014 0.000 2.125 57 A HA -0.175 4.140 4.320 -0.008 0.000 0.219 57 A C 2.056 179.646 177.584 0.009 0.000 1.156 57 A CA 1.262 53.300 52.037 0.002 0.000 0.671 57 A CB -0.470 18.529 19.000 -0.002 0.000 0.794 57 A HN 0.600 nan 8.150 nan 0.000 0.459 58 Q N -0.877 118.934 119.800 0.019 0.000 2.435 58 Q HA 0.221 4.556 4.340 -0.008 0.000 0.207 58 Q C 0.807 176.824 176.000 0.027 0.000 0.956 58 Q CA 0.865 56.681 55.803 0.022 0.000 0.917 58 Q CB -0.272 28.482 28.738 0.026 0.000 0.997 58 Q HN 0.916 nan 8.270 nan 0.000 0.497 59 G N -0.150 108.669 108.800 0.032 0.000 2.770 59 G HA2 0.030 3.986 3.960 -0.008 0.000 0.686 59 G HA3 0.030 3.986 3.960 -0.008 0.000 0.686 59 G C -0.752 174.185 174.900 0.062 0.000 1.180 59 G CA -0.410 44.714 45.100 0.041 0.000 0.767 59 G HN 0.392 nan 8.290 nan 0.000 0.646 60 V N -1.470 118.492 119.914 0.081 0.000 3.114 60 V HA 0.810 4.925 4.120 -0.008 0.000 0.308 60 V C 0.498 176.673 176.094 0.135 0.000 1.168 60 V CA -0.134 62.233 62.300 0.113 0.000 1.015 60 V CB 2.200 34.105 31.823 0.136 0.000 1.050 60 V HN 0.658 nan 8.190 nan 0.000 0.433 61 D N 0.631 121.132 120.400 0.168 0.000 2.213 61 D HA 0.159 4.794 4.640 -0.008 0.000 0.205 61 D C 0.147 176.572 176.300 0.208 0.000 0.961 61 D CA 1.377 55.495 54.000 0.197 0.000 0.853 61 D CB 1.007 41.975 40.800 0.279 0.000 0.967 61 D HN 0.448 nan 8.370 nan 0.000 0.496 62 L N -0.387 120.932 121.223 0.161 0.000 2.445 62 L HA 0.497 4.833 4.340 -0.008 0.000 0.262 62 L C -2.005 174.969 176.870 0.174 0.000 0.974 62 L CA -0.991 53.926 54.840 0.129 0.000 0.822 62 L CB 2.392 44.368 42.059 -0.138 0.000 1.339 62 L HN -0.229 nan 8.230 nan 0.000 0.409 63 F N 5.337 125.305 119.950 0.030 0.000 2.507 63 F HA 0.655 5.177 4.527 -0.008 0.000 0.328 63 F C -1.867 173.927 175.800 -0.010 0.000 1.136 63 F CA -0.724 57.282 58.000 0.010 0.000 0.930 63 F CB 1.520 40.532 39.000 0.021 0.000 1.166 63 F HN 0.536 nan 8.300 nan 0.000 0.436 64 L N 6.438 127.251 121.223 -0.684 0.000 2.316 64 L HA 0.813 5.148 4.340 -0.008 0.000 0.280 64 L C -0.812 175.595 176.870 -0.772 0.000 1.006 64 L CA -0.523 53.989 54.840 -0.546 0.000 0.836 64 L CB 1.090 42.976 42.059 -0.287 0.000 1.221 64 L HN 0.843 nan 8.230 nan 0.000 0.418 65 A N 2.324 124.786 122.820 -0.596 0.000 2.301 65 A HA 0.550 4.866 4.320 -0.008 0.000 0.312 65 A C 0.752 178.262 177.584 -0.124 0.000 1.182 65 A CA 0.050 51.878 52.037 -0.349 0.000 0.826 65 A CB 1.017 19.945 19.000 -0.120 0.000 1.134 65 A HN 0.827 nan 8.150 nan 0.000 0.501 66 T N -1.409 113.128 114.554 -0.029 0.000 3.018 66 T HA 0.256 4.601 4.350 -0.008 0.000 0.246 66 T C 0.749 175.486 174.700 0.062 0.000 1.026 66 T CA 1.026 63.163 62.100 0.061 0.000 1.081 66 T CB -0.340 68.650 68.868 0.204 0.000 0.970 66 T HN 1.090 nan 8.240 nan 0.000 0.475 67 T N -2.046 112.564 114.554 0.092 0.000 2.896 67 T HA 0.678 5.023 4.350 -0.008 0.000 0.297 67 T C 1.326 176.074 174.700 0.081 0.000 1.108 67 T CA -0.228 61.913 62.100 0.069 0.000 1.004 67 T CB 1.524 70.455 68.868 0.104 0.000 1.159 67 T HN 0.052 nan 8.240 nan 0.000 0.499 68 G N 0.148 108.971 108.800 0.039 0.000 2.402 68 G HA2 -0.113 3.843 3.960 -0.008 0.000 0.216 68 G HA3 -0.113 3.843 3.960 -0.008 0.000 0.216 68 G C 1.449 176.363 174.900 0.023 0.000 1.162 68 G CA 0.933 46.051 45.100 0.030 0.000 0.777 68 G HN 0.825 nan 8.290 nan 0.000 0.539 69 V N 1.461 121.361 119.914 -0.023 0.000 2.427 69 V HA 0.037 4.153 4.120 -0.008 0.000 0.248 69 V C 2.762 178.839 176.094 -0.030 0.000 1.051 69 V CA 2.585 64.810 62.300 -0.126 0.000 1.048 69 V CB -0.724 30.872 31.823 -0.378 0.000 0.666 69 V HN 0.330 nan 8.190 nan 0.000 0.456 70 G N -0.510 108.408 108.800 0.197 0.000 2.418 70 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.217 70 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.217 70 G C 1.659 176.699 174.900 0.233 0.000 1.158 70 G CA 1.259 46.589 45.100 0.384 0.000 0.771 70 G HN 0.450 nan 8.290 nan 0.000 0.545 71 V N 0.597 120.624 119.914 0.188 0.000 2.358 71 V HA -0.151 3.965 4.120 -0.008 0.000 0.246 71 V C 2.960 179.127 176.094 0.122 0.000 1.047 71 V CA 1.971 64.385 62.300 0.189 0.000 1.035 71 V CB -0.431 31.489 31.823 0.162 0.000 0.658 71 V HN 0.318 nan 8.190 nan 0.000 0.452 72 R N -0.163 120.385 120.500 0.079 0.000 2.075 72 R HA -0.146 4.190 4.340 -0.008 0.000 0.232 72 R C 2.076 178.413 176.300 0.062 0.000 1.126 72 R CA 1.699 57.828 56.100 0.048 0.000 0.963 72 R CB -0.466 29.843 30.300 0.015 0.000 0.858 72 R HN 0.494 nan 8.270 nan 0.000 0.435 73 D N 0.787 121.234 120.400 0.079 0.000 2.144 73 D HA -0.098 4.538 4.640 -0.008 0.000 0.199 73 D C 1.014 177.412 176.300 0.164 0.000 0.984 73 D CA 0.576 54.644 54.000 0.113 0.000 0.834 73 D CB -0.332 40.556 40.800 0.146 0.000 0.955 73 D HN -0.036 nan 8.370 nan 0.000 0.465 77 A N 1.356 124.209 122.820 0.056 0.000 1.933 77 A HA -0.005 4.310 4.320 -0.008 0.000 0.218 77 A C 2.166 179.735 177.584 -0.024 0.000 1.175 77 A CA 2.068 54.112 52.037 0.012 0.000 0.628 77 A CB -0.994 18.044 19.000 0.063 0.000 0.814 77 A HN 0.283 nan 8.150 nan 0.000 0.444 78 G N -0.257 108.542 108.800 -0.001 0.000 2.418 78 G HA2 -0.227 3.729 3.960 -0.008 0.000 0.217 78 G HA3 -0.227 3.729 3.960 -0.008 0.000 0.217 78 G C 1.687 176.575 174.900 -0.020 0.000 1.158 78 G CA 1.069 46.159 45.100 -0.016 0.000 0.771 78 G HN 0.558 nan 8.290 nan 0.000 0.545 79 K N 0.546 120.939 120.400 -0.012 0.000 2.057 79 K HA 0.040 4.356 4.320 -0.008 0.000 0.207 79 K C 2.929 179.518 176.600 -0.017 0.000 1.049 79 K CA 0.990 57.270 56.287 -0.012 0.000 0.931 79 K CB -0.243 32.254 32.500 -0.006 0.000 0.714 79 K HN 0.261 nan 8.250 nan 0.000 0.440 80 A N 1.128 123.936 122.820 -0.020 0.000 2.019 80 A HA -0.091 4.224 4.320 -0.008 0.000 0.219 80 A C 1.858 179.418 177.584 -0.039 0.000 1.164 80 A CA 1.194 53.215 52.037 -0.027 0.000 0.644 80 A CB -0.360 18.621 19.000 -0.030 0.000 0.805 80 A HN 0.186 nan 8.150 nan 0.000 0.449 81 L N -1.176 120.018 121.223 -0.048 0.000 2.607 81 L HA 0.243 4.579 4.340 -0.008 0.000 0.228 81 L C 1.409 178.258 176.870 -0.035 0.000 1.123 81 L CA 0.347 55.156 54.840 -0.052 0.000 0.890 81 L CB -0.102 41.913 42.059 -0.074 0.000 1.103 81 L HN 0.514 nan 8.230 nan 0.000 0.468 82 G N 1.138 109.922 108.800 -0.027 0.000 2.295 82 G HA2 -0.253 3.703 3.960 -0.008 0.000 0.287 82 G HA3 -0.253 3.703 3.960 -0.008 0.000 0.287 82 G C -0.445 174.443 174.900 -0.019 0.000 1.055 82 G CA -0.029 45.059 45.100 -0.020 0.000 0.922 82 G HN 0.102 nan 8.290 nan 0.000 0.503 83 L N -0.040 121.171 121.223 -0.022 0.000 2.342 83 L HA 0.648 4.983 4.340 -0.008 0.000 0.271 83 L C -0.114 176.744 176.870 -0.019 0.000 1.008 83 L CA -1.420 53.408 54.840 -0.020 0.000 0.818 83 L CB 1.938 43.983 42.059 -0.022 0.000 1.296 83 L HN 0.250 nan 8.230 nan 0.000 0.427 84 D N 2.067 122.456 120.400 -0.018 0.000 2.380 84 D HA 0.304 4.939 4.640 -0.008 0.000 0.230 84 D C 0.486 176.768 176.300 -0.029 0.000 1.154 84 D CA 0.038 54.026 54.000 -0.021 0.000 0.859 84 D CB 0.680 41.471 40.800 -0.015 0.000 1.045 84 D HN 0.443 nan 8.370 nan 0.000 0.495 85 L N 2.636 123.834 121.223 -0.040 0.000 2.515 85 L HA 0.179 4.514 4.340 -0.008 0.000 0.223 85 L C 1.941 178.761 176.870 -0.084 0.000 1.079 85 L CA 0.004 54.804 54.840 -0.066 0.000 0.857 85 L CB 0.020 42.032 42.059 -0.079 0.000 1.050 85 L HN 0.416 nan 8.230 nan 0.000 0.476 86 E N 0.948 121.111 120.200 -0.062 0.000 2.077 86 E HA -0.151 4.195 4.350 -0.008 0.000 0.193 86 E C 2.182 178.756 176.600 -0.044 0.000 0.989 86 E CA 1.180 57.545 56.400 -0.058 0.000 0.800 86 E CB -0.174 29.503 29.700 -0.039 0.000 0.746 86 E HN 0.521 nan 8.360 nan 0.000 0.452 87 G N 2.320 111.102 108.800 -0.030 0.000 2.511 87 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.216 87 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.216 87 G C -0.551 174.341 174.900 -0.012 0.000 1.218 87 G CA 0.907 45.998 45.100 -0.015 0.000 0.788 87 G HN 0.275 nan 8.290 nan 0.000 0.560 88 P HA -0.022 nan 4.420 nan 0.000 0.217 88 P C 1.905 179.193 177.300 -0.020 0.000 1.150 88 P CA 0.631 63.725 63.100 -0.009 0.000 0.832 88 P CB -0.020 31.673 31.700 -0.011 0.000 0.787 89 L N 0.149 121.326 121.223 -0.077 0.000 2.141 89 L HA -0.026 4.310 4.340 -0.008 0.000 0.209 89 L C 2.759 179.611 176.870 -0.029 0.000 1.094 89 L CA 1.556 56.321 54.840 -0.125 0.000 0.763 89 L CB -1.973 39.928 42.059 -0.263 0.000 0.908 89 L HN -0.051 nan 8.230 nan 0.000 0.437 90 A N -1.073 121.739 122.820 -0.014 0.000 1.969 90 A HA -0.189 4.127 4.320 -0.008 0.000 0.218 90 A C 2.301 179.930 177.584 0.074 0.000 1.169 90 A CA 1.427 53.478 52.037 0.023 0.000 0.635 90 A CB -0.293 18.714 19.000 0.012 0.000 0.810 90 A HN 0.396 nan 8.150 nan 0.000 0.445 91 K N -0.441 119.999 120.400 0.066 0.000 2.314 91 K HA 0.274 4.590 4.320 -0.008 0.000 0.198 91 K C 0.958 177.633 176.600 0.125 0.000 1.045 91 K CA 0.369 56.708 56.287 0.087 0.000 0.988 91 K CB -0.092 32.444 32.500 0.060 0.000 0.783 91 K HN 0.444 nan 8.250 nan 0.000 0.484 92 A N 1.353 124.255 122.820 0.136 0.000 2.366 92 A HA 0.157 4.473 4.320 -0.008 0.000 0.249 92 A C -0.514 177.240 177.584 0.283 0.000 1.084 92 A CA -0.286 51.866 52.037 0.191 0.000 0.794 92 A CB -0.023 19.086 19.000 0.182 0.000 1.034 92 A HN 0.211 nan 8.150 nan 0.000 0.491 93 F N 1.215 121.239 119.950 0.124 0.000 2.438 93 F HA 0.447 4.969 4.527 -0.007 0.000 0.356 93 F C 0.649 176.616 175.800 0.277 0.000 1.099 93 F CA -0.153 57.925 58.000 0.130 0.000 1.185 93 F CB 0.585 39.591 39.000 0.009 0.000 1.115 93 F HN 0.508 nan 8.300 nan 0.000 0.526 94 R N 7.239 127.787 120.500 0.079 0.000 2.338 94 R HA 0.620 4.955 4.340 -0.008 0.000 0.317 94 R C -1.330 174.823 176.300 -0.245 0.000 0.968 94 R CA -0.842 55.246 56.100 -0.021 0.000 0.849 94 R CB 1.610 31.913 30.300 0.004 0.000 1.128 94 R HN 0.641 nan 8.270 nan 0.000 0.448 95 L N 1.787 122.921 121.223 -0.147 0.000 2.362 95 L HA 0.736 5.071 4.340 -0.008 0.000 0.271 95 L C -0.366 176.433 176.870 -0.118 0.000 1.002 95 L CA -1.031 53.722 54.840 -0.145 0.000 0.818 95 L CB 2.132 44.140 42.059 -0.085 0.000 1.298 95 L HN 0.667 nan 8.230 nan 0.000 0.420 96 A N 2.054 124.821 122.820 -0.087 0.000 2.355 96 A HA 0.496 4.811 4.320 -0.008 0.000 0.317 96 A C 0.588 178.143 177.584 -0.049 0.000 1.094 96 A CA -0.610 51.388 52.037 -0.065 0.000 0.764 96 A CB 1.552 20.527 19.000 -0.043 0.000 1.230 96 A HN 0.910 nan 8.150 nan 0.000 0.448 97 R N 1.741 122.217 120.500 -0.041 0.000 2.092 97 R HA 0.069 4.405 4.340 -0.008 0.000 0.231 97 R C 0.847 177.137 176.300 -0.017 0.000 1.119 97 R CA 1.725 57.811 56.100 -0.024 0.000 0.970 97 R CB 0.074 30.371 30.300 -0.005 0.000 0.864 97 R HN 0.869 nan 8.270 nan 0.000 0.440 98 G N -2.609 106.181 108.800 -0.016 0.000 2.827 98 G HA2 0.459 4.415 3.960 -0.008 0.000 0.296 98 G HA3 0.459 4.415 3.960 -0.008 0.000 0.296 98 G C -0.055 174.837 174.900 -0.014 0.000 1.362 98 G CA -0.073 45.018 45.100 -0.015 0.000 0.809 98 G HN 0.123 nan 8.290 nan 0.000 0.522 99 A N -0.350 122.463 122.820 -0.012 0.000 1.933 99 A HA 0.035 4.351 4.320 -0.008 0.000 0.218 99 A C 2.148 179.728 177.584 -0.007 0.000 1.175 99 A CA 2.081 54.112 52.037 -0.010 0.000 0.628 99 A CB -0.425 18.570 19.000 -0.008 0.000 0.814 99 A HN 0.572 nan 8.150 nan 0.000 0.444 100 K N -0.254 120.142 120.400 -0.007 0.000 2.025 100 K HA -0.028 4.288 4.320 -0.008 0.000 0.207 100 K C 2.319 178.922 176.600 0.005 0.000 1.049 100 K CA 1.169 57.454 56.287 -0.003 0.000 0.933 100 K CB -0.324 32.172 32.500 -0.007 0.000 0.714 100 K HN 0.418 nan 8.250 nan 0.000 0.438 101 A N 1.526 124.350 122.820 0.006 0.000 1.930 101 A HA -0.083 4.232 4.320 -0.008 0.000 0.217 101 A C 2.378 179.971 177.584 0.016 0.000 1.175 101 A CA 1.717 53.766 52.037 0.020 0.000 0.627 101 A CB -0.694 18.313 19.000 0.011 0.000 0.815 101 A HN 0.326 nan 8.150 nan 0.000 0.443 102 A N 0.127 122.945 122.820 -0.003 0.000 1.883 102 A HA -0.200 4.116 4.320 -0.008 0.000 0.217 102 A C 2.241 179.820 177.584 -0.009 0.000 1.186 102 A CA 1.733 53.762 52.037 -0.013 0.000 0.624 102 A CB -0.474 18.513 19.000 -0.022 0.000 0.822 102 A HN 0.560 nan 8.150 nan 0.000 0.444 103 R N -0.472 120.026 120.500 -0.004 0.000 2.081 103 R HA -0.029 4.306 4.340 -0.008 0.000 0.235 103 R C 2.475 178.776 176.300 0.003 0.000 1.131 103 R CA 1.257 57.355 56.100 -0.003 0.000 0.960 103 R CB -0.513 29.786 30.300 -0.002 0.000 0.856 103 R HN 0.504 nan 8.270 nan 0.000 0.436 104 A N 1.197 124.024 122.820 0.012 0.000 1.902 104 A HA -0.125 4.190 4.320 -0.008 0.000 0.217 104 A C 2.174 179.772 177.584 0.024 0.000 1.181 104 A CA 1.162 53.212 52.037 0.021 0.000 0.623 104 A CB -0.550 18.471 19.000 0.035 0.000 0.818 104 A HN 0.179 nan 8.150 nan 0.000 0.443 105 L N -0.771 120.470 121.223 0.031 0.000 2.017 105 L HA -0.206 4.130 4.340 -0.008 0.000 0.208 105 L C 2.661 179.525 176.870 -0.010 0.000 1.073 105 L CA 1.450 56.304 54.840 0.023 0.000 0.745 105 L CB -0.439 41.637 42.059 0.029 0.000 0.894 105 L HN 0.261 nan 8.230 nan 0.000 0.432 106 K N 0.362 120.752 120.400 -0.017 0.000 2.032 106 K HA -0.201 4.114 4.320 -0.008 0.000 0.209 106 K C 1.932 178.522 176.600 -0.016 0.000 1.048 106 K CA 1.539 57.812 56.287 -0.025 0.000 0.927 106 K CB -0.253 32.234 32.500 -0.022 0.000 0.712 106 K HN 0.444 nan 8.250 nan 0.000 0.441 107 E N 0.046 120.241 120.200 -0.009 0.000 2.153 107 E HA -0.135 4.211 4.350 -0.008 0.000 0.194 107 E C 1.553 178.149 176.600 -0.007 0.000 0.988 107 E CA 0.947 57.343 56.400 -0.006 0.000 0.811 107 E CB -0.031 29.668 29.700 -0.001 0.000 0.746 107 E HN 0.263 nan 8.360 nan 0.000 0.466 108 A N 0.245 123.061 122.820 -0.008 0.000 2.238 108 A HA 0.251 4.566 4.320 -0.008 0.000 0.208 108 A C 1.609 179.180 177.584 -0.021 0.000 1.177 108 A CA 0.721 52.750 52.037 -0.013 0.000 0.804 108 A CB -0.305 18.687 19.000 -0.013 0.000 0.823 108 A HN 0.312 nan 8.150 nan 0.000 0.482 109 G N -1.237 107.550 108.800 -0.022 0.000 2.147 109 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.244 109 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.244 109 G C 0.084 174.963 174.900 -0.035 0.000 1.005 109 G CA 0.414 45.499 45.100 -0.025 0.000 0.713 109 G HN 0.657 nan 8.290 nan 0.000 0.515 110 L N 1.189 122.385 121.223 -0.045 0.000 2.678 110 L HA 0.288 4.624 4.340 -0.008 0.000 0.250 110 L C -1.968 174.846 176.870 -0.092 0.000 1.455 110 L CA -1.883 52.918 54.840 -0.064 0.000 0.823 110 L CB 1.338 43.360 42.059 -0.062 0.000 1.107 110 L HN -0.032 nan 8.230 nan 0.000 0.514 111 P HA 0.052 nan 4.420 nan 0.000 0.264 111 P C -2.473 174.672 177.300 -0.257 0.000 1.183 111 P CA -0.675 62.344 63.100 -0.136 0.000 0.763 111 P CB -0.121 31.511 31.700 -0.113 0.000 0.807 112 P HA 0.068 nan 4.420 nan 0.000 0.275 112 P C 0.679 177.751 177.300 -0.379 0.000 1.228 112 P CA 0.055 62.987 63.100 -0.281 0.000 0.786 112 P CB 0.597 32.209 31.700 -0.146 0.000 0.927 113 H N 0.585 119.488 119.070 -0.277 0.000 2.512 113 H HA 0.306 4.858 4.556 -0.007 0.000 0.279 113 H C 0.731 175.945 175.328 -0.189 0.000 0.999 113 H CA 0.730 56.609 56.048 -0.281 0.000 1.283 113 H CB 0.436 29.831 29.762 -0.612 0.000 1.421 113 H HN 0.519 nan 8.280 nan 0.000 0.554 114 A N 0.458 123.206 122.820 -0.121 0.000 2.589 114 A HA 0.550 4.865 4.320 -0.008 0.000 0.296 114 A C -1.268 176.286 177.584 -0.049 0.000 1.062 114 A CA -0.513 51.504 52.037 -0.034 0.000 0.686 114 A CB 1.690 20.714 19.000 0.041 0.000 1.282 114 A HN -0.034 nan 8.150 nan 0.000 0.404 115 V N 1.120 121.022 119.914 -0.021 0.000 2.709 115 V HA 0.735 4.851 4.120 -0.008 0.000 0.308 115 V C 0.908 176.996 176.094 -0.010 0.000 1.062 115 V CA 0.053 62.338 62.300 -0.024 0.000 0.901 115 V CB 1.735 33.543 31.823 -0.025 0.000 1.003 115 V HN 1.426 nan 8.190 nan 0.000 0.425 116 G N 1.741 110.534 108.800 -0.013 0.000 2.531 116 G HA2 0.398 4.354 3.960 -0.008 0.000 0.253 116 G HA3 0.398 4.354 3.960 -0.008 0.000 0.253 116 G C 0.064 174.959 174.900 -0.009 0.000 1.439 116 G CA 0.352 45.447 45.100 -0.007 0.000 1.056 116 G HN 0.834 nan 8.290 nan 0.000 0.555 117 D N -2.930 117.464 120.400 -0.010 0.000 2.462 117 D HA 0.326 4.962 4.640 -0.008 0.000 0.221 117 D C 1.277 177.568 176.300 -0.014 0.000 1.173 117 D CA 0.440 54.433 54.000 -0.012 0.000 0.831 117 D CB 0.140 40.933 40.800 -0.013 0.000 1.001 117 D HN 1.084 nan 8.370 nan 0.000 0.499 118 G N -0.105 108.687 108.800 -0.013 0.000 2.176 118 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.232 118 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.232 118 G C 0.348 175.243 174.900 -0.009 0.000 0.986 118 G CA 0.227 45.319 45.100 -0.014 0.000 0.643 118 G HN 0.865 nan 8.290 nan 0.000 0.522 119 T N -2.515 112.033 114.554 -0.009 0.000 2.887 119 T HA 0.729 5.075 4.350 -0.008 0.000 0.288 119 T C 1.187 175.883 174.700 -0.005 0.000 1.021 119 T CA 0.636 62.732 62.100 -0.007 0.000 1.000 119 T CB 1.924 70.782 68.868 -0.017 0.000 1.034 119 T HN 0.222 nan 8.240 nan 0.000 0.467 120 S N 1.106 116.804 115.700 -0.003 0.000 2.383 120 S HA -0.147 4.319 4.470 -0.008 0.000 0.229 120 S C 1.980 176.573 174.600 -0.013 0.000 1.030 120 S CA 1.680 59.875 58.200 -0.009 0.000 1.002 120 S CB -0.451 62.741 63.200 -0.012 0.000 0.829 120 S HN 0.925 nan 8.310 nan 0.000 0.467 121 K N 1.744 122.135 120.400 -0.016 0.000 2.147 121 K HA -0.061 4.255 4.320 -0.008 0.000 0.205 121 K C 1.977 178.570 176.600 -0.011 0.000 1.049 121 K CA 1.661 57.938 56.287 -0.017 0.000 0.936 121 K CB -0.500 31.986 32.500 -0.023 0.000 0.722 121 K HN 0.409 nan 8.250 nan 0.000 0.446 122 S N 0.958 116.652 115.700 -0.010 0.000 2.481 122 S HA 0.019 4.484 4.470 -0.008 0.000 0.231 122 S C 1.844 176.445 174.600 0.002 0.000 0.996 122 S CA 0.365 58.562 58.200 -0.005 0.000 0.942 122 S CB -0.385 62.811 63.200 -0.007 0.000 0.768 122 S HN 0.322 nan 8.310 nan 0.000 0.520 123 L N 0.503 121.725 121.223 -0.000 0.000 2.418 123 L HA 0.119 4.455 4.340 -0.008 0.000 0.218 123 L C 2.156 179.035 176.870 0.014 0.000 1.125 123 L CA 0.081 54.924 54.840 0.005 0.000 0.835 123 L CB -0.398 41.656 42.059 -0.008 0.000 0.953 123 L HN 0.277 nan 8.230 nan 0.000 0.454 124 L N 1.012 122.240 121.223 0.008 0.000 1.990 124 L HA -0.147 4.188 4.340 -0.008 0.000 0.213 124 L C 0.014 176.897 176.870 0.022 0.000 1.072 124 L CA 2.315 57.162 54.840 0.012 0.000 0.755 124 L CB -2.476 39.586 42.059 0.004 0.000 0.889 124 L HN 0.265 nan 8.230 nan 0.000 0.432 125 P HA -0.090 nan 4.420 nan 0.000 0.237 125 P C 1.590 178.918 177.300 0.045 0.000 1.178 125 P CA 0.994 64.110 63.100 0.027 0.000 0.766 125 P CB 0.139 31.851 31.700 0.021 0.000 0.876 126 L N -1.410 119.848 121.223 0.059 0.000 2.616 126 L HA 0.206 4.541 4.340 -0.008 0.000 0.229 126 L C 1.091 178.041 176.870 0.134 0.000 1.110 126 L CA -0.152 54.750 54.840 0.104 0.000 0.884 126 L CB -0.147 41.971 42.059 0.099 0.000 1.115 126 L HN -0.132 nan 8.230 nan 0.000 0.481 127 L N 3.391 124.662 121.223 0.080 0.000 2.313 127 L HA 0.280 4.615 4.340 -0.008 0.000 0.282 127 L C -1.942 174.966 176.870 0.064 0.000 1.092 127 L CA -1.596 53.285 54.840 0.069 0.000 0.831 127 L CB 0.408 42.492 42.059 0.041 0.000 1.159 127 L HN -0.139 nan 8.230 nan 0.000 0.442 128 P HA 0.164 nan 4.420 nan 0.000 0.279 128 P C -1.488 175.898 177.300 0.143 0.000 1.252 128 P CA -0.754 62.352 63.100 0.010 0.000 0.811 128 P CB 0.895 32.486 31.700 -0.183 0.000 1.035 129 Q N 0.577 120.406 119.800 0.050 0.000 2.288 129 Q HA 0.618 4.953 4.340 -0.008 0.000 0.258 129 Q C 0.576 176.547 176.000 -0.049 0.000 0.957 129 Q CA -0.323 55.489 55.803 0.014 0.000 0.919 129 Q CB 0.957 29.682 28.738 -0.022 0.000 1.185 129 Q HN 0.701 nan 8.270 nan 0.000 0.408 130 G N 1.830 110.540 108.800 -0.150 0.000 2.726 130 G HA2 0.678 4.634 3.960 -0.008 0.000 0.198 130 G HA3 0.678 4.634 3.960 -0.008 0.000 0.198 130 G C -1.473 173.111 174.900 -0.525 0.000 1.195 130 G CA -0.843 44.107 45.100 -0.250 0.000 0.951 130 G HN 0.675 nan 8.290 nan 0.000 0.532 131 R N -2.140 117.995 120.500 -0.608 0.000 2.709 131 R HA 0.714 5.050 4.340 -0.008 0.000 0.270 131 R C 0.192 176.315 176.300 -0.295 0.000 1.038 131 R CA 0.547 56.336 56.100 -0.519 0.000 0.872 131 R CB 0.977 31.132 30.300 -0.241 0.000 1.259 131 R HN 2.471 nan 8.270 nan 0.000 0.473 132 G N 0.094 108.796 108.800 -0.165 0.000 2.460 132 G HA2 0.008 3.963 3.960 -0.008 0.000 0.207 132 G HA3 0.008 3.963 3.960 -0.008 0.000 0.207 132 G C -1.494 173.504 174.900 0.164 0.000 1.170 132 G CA -0.424 44.696 45.100 0.033 0.000 1.151 132 G HN 0.860 nan 8.290 nan 0.000 0.575 133 V N 1.292 121.342 119.914 0.226 0.000 2.459 133 V HA 0.751 4.866 4.120 -0.008 0.000 0.295 133 V C 0.598 176.832 176.094 0.235 0.000 1.029 133 V CA 0.149 62.580 62.300 0.217 0.000 0.874 133 V CB 1.129 33.033 31.823 0.134 0.000 0.985 133 V HN 1.963 nan 8.190 nan 0.000 0.438 134 A N 3.972 126.890 122.820 0.163 0.000 2.285 134 A HA 0.856 5.171 4.320 -0.008 0.000 0.310 134 A C 0.105 177.719 177.584 0.049 0.000 1.266 134 A CA -0.391 51.661 52.037 0.025 0.000 0.832 134 A CB 0.960 19.860 19.000 -0.166 0.000 1.163 134 A HN 1.227 nan 8.150 nan 0.000 0.499 135 A N 2.258 125.140 122.820 0.103 0.000 2.320 135 A HA 0.596 4.912 4.320 -0.008 0.000 0.287 135 A C -0.537 177.054 177.584 0.011 0.000 1.181 135 A CA -0.254 51.869 52.037 0.143 0.000 0.831 135 A CB 0.201 19.405 19.000 0.340 0.000 1.102 135 A HN 1.538 nan 8.150 nan 0.000 0.513 136 L N 2.470 123.672 121.223 -0.035 0.000 2.343 136 L HA 0.349 4.684 4.340 -0.008 0.000 0.278 136 L C -0.068 176.732 176.870 -0.116 0.000 0.996 136 L CA -0.186 54.569 54.840 -0.141 0.000 0.831 136 L CB 1.670 43.667 42.059 -0.104 0.000 1.232 136 L HN 0.771 nan 8.230 nan 0.000 0.413 137 Q N 5.460 125.149 119.800 -0.185 0.000 2.295 137 Q HA 0.392 4.728 4.340 -0.008 0.000 0.259 137 Q C -1.509 174.446 176.000 -0.076 0.000 0.976 137 Q CA -0.077 55.684 55.803 -0.069 0.000 0.923 137 Q CB 0.843 29.572 28.738 -0.015 0.000 1.185 137 Q HN 0.831 nan 8.270 nan 0.000 0.410 138 L N 3.862 125.013 121.223 -0.119 0.000 2.299 138 L HA 0.449 4.784 4.340 -0.008 0.000 0.268 138 L C -0.327 176.379 176.870 -0.274 0.000 1.012 138 L CA -0.927 53.778 54.840 -0.226 0.000 0.816 138 L CB 1.133 43.019 42.059 -0.288 0.000 1.355 138 L HN 0.719 nan 8.230 nan 0.000 0.457 139 Y N -1.925 118.159 120.300 -0.360 0.000 2.777 139 Y HA 0.608 5.154 4.550 -0.007 0.000 0.248 139 Y C 0.546 176.186 175.900 -0.434 0.000 1.127 139 Y CA -0.184 57.492 58.100 -0.707 0.000 1.149 139 Y CB 0.285 38.377 38.460 -0.614 0.000 1.230 139 Y HN 0.644 nan 8.280 nan 0.000 0.586 140 G N 0.650 109.229 108.800 -0.369 0.000 2.339 140 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.209 140 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.209 140 G C 0.013 174.844 174.900 -0.116 0.000 1.015 140 G CA -0.172 44.829 45.100 -0.165 0.000 0.635 140 G HN 0.343 nan 8.290 nan 0.000 0.499 141 K N 1.590 121.849 120.400 -0.235 0.000 2.138 141 K HA 0.594 4.909 4.320 -0.008 0.000 0.263 141 K C -2.444 174.020 176.600 -0.226 0.000 0.965 141 K CA -2.006 54.209 56.287 -0.120 0.000 0.868 141 K CB 1.630 34.124 32.500 -0.011 0.000 1.083 141 K HN 0.024 nan 8.250 nan 0.000 0.443 142 P HA 0.037 nan 4.420 nan 0.000 0.269 142 P C -0.961 176.270 177.300 -0.116 0.000 1.209 142 P CA 0.048 63.084 63.100 -0.107 0.000 0.776 142 P CB 0.441 32.113 31.700 -0.046 0.000 0.876 143 L N 4.328 125.482 121.223 -0.115 0.000 2.594 143 L HA 0.237 4.573 4.340 -0.008 0.000 0.245 143 L C -1.422 175.411 176.870 -0.062 0.000 1.460 143 L CA -1.313 53.472 54.840 -0.092 0.000 0.865 143 L CB 1.489 43.477 42.059 -0.118 0.000 1.131 143 L HN 0.314 nan 8.230 nan 0.000 0.506 144 P HA -0.221 nan 4.420 nan 0.000 0.215 144 P C 1.662 178.944 177.300 -0.029 0.000 1.153 144 P CA 1.199 64.278 63.100 -0.034 0.000 0.853 144 P CB 0.847 32.531 31.700 -0.027 0.000 0.788 145 L N -1.147 120.058 121.223 -0.030 0.000 2.012 145 L HA -0.179 4.157 4.340 -0.008 0.000 0.210 145 L C 2.668 179.524 176.870 -0.023 0.000 1.073 145 L CA 1.367 56.191 54.840 -0.026 0.000 0.748 145 L CB -0.771 41.271 42.059 -0.028 0.000 0.891 145 L HN -0.047 nan 8.230 nan 0.000 0.431 146 L N -0.137 121.069 121.223 -0.029 0.000 2.056 146 L HA -0.200 4.135 4.340 -0.008 0.000 0.207 146 L C 2.338 179.192 176.870 -0.028 0.000 1.078 146 L CA 1.740 56.562 54.840 -0.030 0.000 0.749 146 L CB -0.547 41.487 42.059 -0.041 0.000 0.901 146 L HN 0.236 nan 8.230 nan 0.000 0.433 147 E N -0.684 119.497 120.200 -0.032 0.000 2.153 147 E HA -0.184 4.161 4.350 -0.008 0.000 0.194 147 E C 1.690 178.287 176.600 -0.005 0.000 0.988 147 E CA 1.065 57.451 56.400 -0.024 0.000 0.811 147 E CB -0.111 29.569 29.700 -0.033 0.000 0.746 147 E HN 0.558 nan 8.360 nan 0.000 0.466 148 N N 0.406 119.102 118.700 -0.007 0.000 2.300 148 N HA -0.033 4.702 4.740 -0.008 0.000 0.179 148 N C 1.650 177.168 175.510 0.013 0.000 1.016 148 N CA 0.879 53.930 53.050 0.002 0.000 0.876 148 N CB 0.012 38.496 38.487 -0.005 0.000 0.979 148 N HN 0.084 nan 8.380 nan 0.000 0.432 149 A N 1.338 124.164 122.820 0.010 0.000 1.898 149 A HA -0.010 4.305 4.320 -0.008 0.000 0.216 149 A C 2.332 179.946 177.584 0.051 0.000 1.181 149 A CA 0.766 52.816 52.037 0.022 0.000 0.620 149 A CB -0.636 18.370 19.000 0.011 0.000 0.819 149 A HN 0.165 nan 8.150 nan 0.000 0.442 150 L N -0.824 120.428 121.223 0.049 0.000 2.083 150 L HA -0.184 4.151 4.340 -0.008 0.000 0.209 150 L C 3.085 180.057 176.870 0.170 0.000 1.083 150 L CA 0.953 55.853 54.840 0.099 0.000 0.752 150 L CB -0.494 41.584 42.059 0.030 0.000 0.899 150 L HN 0.454 nan 8.230 nan 0.000 0.433 151 A N 0.060 122.937 122.820 0.095 0.000 1.877 151 A HA -0.210 4.106 4.320 -0.008 0.000 0.216 151 A C 2.147 179.766 177.584 0.059 0.000 1.186 151 A CA 1.565 53.646 52.037 0.075 0.000 0.620 151 A CB -0.438 18.586 19.000 0.040 0.000 0.822 151 A HN 0.444 nan 8.150 nan 0.000 0.443 152 E N -0.378 119.852 120.200 0.049 0.000 2.118 152 E HA -0.182 4.163 4.350 -0.008 0.000 0.195 152 E C 1.807 178.430 176.600 0.038 0.000 0.992 152 E CA 0.866 57.285 56.400 0.032 0.000 0.804 152 E CB -0.213 29.502 29.700 0.025 0.000 0.741 152 E HN 0.347 nan 8.360 nan 0.000 0.458 153 R N -0.227 120.330 120.500 0.096 0.000 2.357 153 R HA -0.021 4.314 4.340 -0.008 0.000 0.202 153 R C 1.318 177.602 176.300 -0.025 0.000 1.047 153 R CA 0.863 57.035 56.100 0.119 0.000 1.034 153 R CB -0.128 30.354 30.300 0.304 0.000 0.875 153 R HN 0.393 nan 8.270 nan 0.000 0.473 154 G N -0.062 108.712 108.800 -0.044 0.000 2.141 154 G HA2 -0.271 3.685 3.960 -0.008 0.000 0.231 154 G HA3 -0.271 3.685 3.960 -0.008 0.000 0.231 154 G C -0.341 174.403 174.900 -0.260 0.000 0.984 154 G CA -0.218 44.774 45.100 -0.179 0.000 0.660 154 G HN 0.308 nan 8.290 nan 0.000 0.525 155 Y N -0.064 120.238 120.300 0.004 0.000 2.419 155 Y HA 0.697 5.242 4.550 -0.007 0.000 0.328 155 Y C 0.923 176.830 175.900 0.012 0.000 1.162 155 Y CA -1.046 57.061 58.100 0.011 0.000 1.174 155 Y CB 0.927 39.399 38.460 0.020 0.000 1.228 155 Y HN 0.124 nan 8.280 nan 0.000 0.473 156 R N 1.803 122.411 120.500 0.179 0.000 2.265 156 R HA 0.492 4.827 4.340 -0.008 0.000 0.319 156 R C -1.553 174.816 176.300 0.115 0.000 1.006 156 R CA -0.459 55.706 56.100 0.107 0.000 0.880 156 R CB 0.690 31.036 30.300 0.077 0.000 1.077 156 R HN 0.595 nan 8.270 nan 0.000 0.454 157 V N 6.245 126.206 119.914 0.078 0.000 2.488 157 V HA 0.127 4.243 4.120 -0.008 0.000 0.277 157 V C -0.016 176.106 176.094 0.047 0.000 1.046 157 V CA -0.520 61.812 62.300 0.054 0.000 0.986 157 V CB 1.123 32.961 31.823 0.025 0.000 0.989 157 V HN 0.563 nan 8.190 nan 0.000 0.475 158 L N 9.590 130.845 121.223 0.053 0.000 2.283 158 L HA 0.593 4.929 4.340 -0.008 0.000 0.281 158 L C -2.239 174.659 176.870 0.047 0.000 1.033 158 L CA -1.907 52.968 54.840 0.060 0.000 0.848 158 L CB 1.428 43.539 42.059 0.086 0.000 1.226 158 L HN 0.405 nan 8.230 nan 0.000 0.429 159 P HA 0.295 nan 4.420 nan 0.000 0.280 159 P C -1.026 176.285 177.300 0.018 0.000 1.244 159 P CA -0.130 62.968 63.100 -0.002 0.000 0.784 159 P CB 1.648 33.333 31.700 -0.026 0.000 0.913 163 Y N -0.727 119.480 120.300 -0.154 0.000 2.625 163 Y HA 0.824 5.370 4.550 -0.007 0.000 0.338 163 Y C -0.902 174.917 175.900 -0.134 0.000 1.123 163 Y CA -1.586 56.444 58.100 -0.117 0.000 1.046 163 Y CB 1.256 39.647 38.460 -0.115 0.000 1.299 163 Y HN -0.286 nan 8.280 nan 0.000 0.464 164 R N 0.821 121.250 120.500 -0.118 0.000 2.621 164 R HA 0.413 4.748 4.340 -0.008 0.000 0.292 164 R C -1.739 174.564 176.300 0.005 0.000 0.969 164 R CA -0.984 55.026 56.100 -0.150 0.000 0.887 164 R CB 1.970 32.244 30.300 -0.044 0.000 1.180 164 R HN 0.890 nan 8.270 nan 0.000 0.450 165 H N 2.438 121.601 119.070 0.154 0.000 2.476 165 H HA 0.481 5.032 4.556 -0.008 0.000 0.328 165 H C -0.450 175.004 175.328 0.210 0.000 1.073 165 H CA -0.548 55.655 56.048 0.258 0.000 1.229 165 H CB 1.434 31.447 29.762 0.418 0.000 1.432 165 H HN 0.119 nan 8.280 nan 0.000 0.477 166 L N 4.475 125.777 121.223 0.131 0.000 2.376 166 L HA 0.446 4.782 4.340 -0.008 0.000 0.258 166 L C -2.386 174.049 176.870 -0.725 0.000 1.013 166 L CA -2.355 52.385 54.840 -0.168 0.000 0.822 166 L CB 2.815 44.811 42.059 -0.104 0.000 1.388 166 L HN 0.485 nan 8.230 nan 0.000 0.413 167 P HA 0.010 nan 4.420 nan 0.000 0.272 167 P C -1.375 175.648 177.300 -0.461 0.000 1.230 167 P CA -0.100 62.323 63.100 -1.128 0.000 0.788 167 P CB 0.946 32.204 31.700 -0.737 0.000 0.949 168 D N 2.382 122.598 120.400 -0.307 0.000 2.485 168 D HA 0.216 4.851 4.640 -0.008 0.000 0.229 168 D C -1.742 174.487 176.300 -0.119 0.000 1.101 168 D CA -2.458 51.449 54.000 -0.154 0.000 0.906 168 D CB 0.599 41.343 40.800 -0.094 0.000 1.019 168 D HN 0.008 nan 8.370 nan 0.000 0.516 169 P HA -0.172 nan 4.420 nan 0.000 0.215 169 P C 0.801 178.066 177.300 -0.058 0.000 1.163 169 P CA 1.446 64.499 63.100 -0.079 0.000 0.894 169 P CB 0.456 32.118 31.700 -0.064 0.000 0.791 170 E N -0.913 119.260 120.200 -0.045 0.000 2.077 170 E HA -0.093 4.253 4.350 -0.008 0.000 0.193 170 E C 2.332 178.919 176.600 -0.021 0.000 0.989 170 E CA 1.425 57.808 56.400 -0.029 0.000 0.800 170 E CB -1.291 28.399 29.700 -0.017 0.000 0.746 170 E HN 0.233 nan 8.360 nan 0.000 0.452 171 G N 0.873 109.662 108.800 -0.018 0.000 2.422 171 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.218 171 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.218 171 G C 1.618 176.508 174.900 -0.016 0.000 1.146 171 G CA 0.670 45.776 45.100 0.010 0.000 0.769 171 G HN 0.147 nan 8.290 nan 0.000 0.547 172 I N 0.202 120.740 120.570 -0.053 0.000 2.252 172 I HA -0.068 4.097 4.170 -0.008 0.000 0.245 172 I C 2.617 178.667 176.117 -0.113 0.000 1.102 172 I CA 0.598 61.846 61.300 -0.085 0.000 1.385 172 I CB -0.109 37.841 38.000 -0.083 0.000 1.064 172 I HN 0.116 nan 8.210 nan 0.000 0.414 173 L N -0.012 121.158 121.223 -0.087 0.000 2.141 173 L HA -0.146 4.190 4.340 -0.008 0.000 0.209 173 L C 2.695 179.501 176.870 -0.108 0.000 1.094 173 L CA 1.140 55.924 54.840 -0.093 0.000 0.763 173 L CB -0.509 41.512 42.059 -0.063 0.000 0.908 173 L HN 0.161 nan 8.230 nan 0.000 0.437 174 R N -0.320 120.132 120.500 -0.081 0.000 2.092 174 R HA -0.166 4.170 4.340 -0.008 0.000 0.231 174 R C 2.199 178.326 176.300 -0.287 0.000 1.119 174 R CA 1.155 57.203 56.100 -0.087 0.000 0.970 174 R CB -0.347 29.988 30.300 0.058 0.000 0.864 174 R HN 0.176 nan 8.270 nan 0.000 0.440 175 L N 1.407 122.428 121.223 -0.337 0.000 2.056 175 L HA -0.129 4.206 4.340 -0.008 0.000 0.207 175 L C 2.133 178.732 176.870 -0.453 0.000 1.078 175 L CA 1.832 56.297 54.840 -0.625 0.000 0.749 175 L CB -0.549 41.287 42.059 -0.371 0.000 0.901 175 L HN 0.143 nan 8.230 nan 0.000 0.433 176 E N -0.358 119.661 120.200 -0.301 0.000 2.058 176 E HA -0.288 4.057 4.350 -0.008 0.000 0.194 176 E C 1.980 178.448 176.600 -0.221 0.000 0.997 176 E CA 1.817 58.069 56.400 -0.247 0.000 0.801 176 E CB -0.135 29.446 29.700 -0.198 0.000 0.746 176 E HN 0.675 nan 8.360 nan 0.000 0.450 177 E N 0.129 120.207 120.200 -0.203 0.000 2.038 177 E HA -0.238 4.107 4.350 -0.008 0.000 0.195 177 E C 2.087 178.578 176.600 -0.182 0.000 1.000 177 E CA 1.064 57.370 56.400 -0.156 0.000 0.803 177 E CB -0.227 29.401 29.700 -0.120 0.000 0.750 177 E HN 0.380 nan 8.360 nan 0.000 0.448 178 A N 1.342 123.988 122.820 -0.290 0.000 1.873 178 A HA -0.225 4.090 4.320 -0.008 0.000 0.218 178 A C 2.243 179.695 177.584 -0.220 0.000 1.193 178 A CA 1.447 53.305 52.037 -0.298 0.000 0.629 178 A CB -0.891 17.720 19.000 -0.649 0.000 0.826 178 A HN 0.155 nan 8.150 nan 0.000 0.447 179 L N -0.723 120.347 121.223 -0.255 0.000 2.012 179 L HA -0.183 4.152 4.340 -0.008 0.000 0.210 179 L C 2.241 179.045 176.870 -0.111 0.000 1.073 179 L CA 0.811 55.548 54.840 -0.171 0.000 0.748 179 L CB -0.547 41.402 42.059 -0.182 0.000 0.891 179 L HN 0.304 nan 8.230 nan 0.000 0.431 180 L N -0.303 120.853 121.223 -0.112 0.000 2.465 180 L HA -0.106 4.229 4.340 -0.008 0.000 0.224 180 L C 2.430 179.266 176.870 -0.057 0.000 1.145 180 L CA 1.273 56.068 54.840 -0.074 0.000 0.834 180 L CB -1.160 40.855 42.059 -0.074 0.000 0.944 180 L HN 0.343 nan 8.230 nan 0.000 0.451 181 R N 0.120 120.581 120.500 -0.064 0.000 2.275 181 R HA 0.040 4.375 4.340 -0.008 0.000 0.199 181 R C 1.204 177.488 176.300 -0.027 0.000 0.989 181 R CA 0.726 56.800 56.100 -0.042 0.000 1.016 181 R CB 0.172 30.446 30.300 -0.044 0.000 0.918 181 R HN 0.360 nan 8.270 nan 0.000 0.473 182 G N 1.214 109.995 108.800 -0.032 0.000 2.147 182 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.244 182 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.244 182 G C 0.358 175.255 174.900 -0.004 0.000 1.005 182 G CA 0.622 45.712 45.100 -0.016 0.000 0.713 182 G HN 0.566 nan 8.290 nan 0.000 0.515 183 E N -0.778 119.418 120.200 -0.007 0.000 2.076 183 E HA 0.199 4.545 4.350 -0.008 0.000 0.190 183 E C 1.125 177.744 176.600 0.032 0.000 0.979 183 E CA 1.057 57.468 56.400 0.017 0.000 0.807 183 E CB 0.152 29.853 29.700 0.001 0.000 0.761 183 E HN 0.428 nan 8.360 nan 0.000 0.454 184 V N 2.260 122.179 119.914 0.009 0.000 2.481 184 V HA 0.087 4.202 4.120 -0.008 0.000 0.286 184 V C 0.209 176.308 176.094 0.008 0.000 1.042 184 V CA -0.375 61.934 62.300 0.016 0.000 0.928 184 V CB 1.634 33.442 31.823 -0.025 0.000 0.986 184 V HN 0.210 nan 8.190 nan 0.000 0.462 185 D N 2.483 122.900 120.400 0.028 0.000 2.277 185 D HA 0.306 4.941 4.640 -0.008 0.000 0.209 185 D C 0.551 176.845 176.300 -0.010 0.000 0.970 185 D CA 1.053 55.072 54.000 0.031 0.000 0.874 185 D CB 0.989 41.845 40.800 0.092 0.000 0.982 185 D HN 0.663 nan 8.370 nan 0.000 0.504 186 A N 0.230 123.017 122.820 -0.056 0.000 2.594 186 A HA 0.593 4.909 4.320 -0.008 0.000 0.295 186 A C -2.046 175.433 177.584 -0.175 0.000 1.071 186 A CA -0.586 51.346 52.037 -0.174 0.000 0.685 186 A CB 1.773 20.513 19.000 -0.434 0.000 1.285 186 A HN 0.046 nan 8.150 nan 0.000 0.405 187 L N 1.069 122.175 121.223 -0.195 0.000 2.438 187 L HA 0.852 5.188 4.340 -0.008 0.000 0.270 187 L C -0.187 176.490 176.870 -0.323 0.000 0.972 187 L CA -0.198 54.477 54.840 -0.275 0.000 0.831 187 L CB 1.552 43.420 42.059 -0.318 0.000 1.273 187 L HN 1.290 nan 8.230 nan 0.000 0.405 188 A N 4.550 127.156 122.820 -0.357 0.000 2.292 188 A HA 0.797 5.113 4.320 -0.008 0.000 0.319 188 A C -1.267 176.069 177.584 -0.412 0.000 1.206 188 A CA -0.253 51.653 52.037 -0.219 0.000 0.835 188 A CB 0.193 19.170 19.000 -0.039 0.000 1.164 188 A HN 0.568 nan 8.150 nan 0.000 0.505 189 F N 1.353 121.227 119.950 -0.126 0.000 2.508 189 F HA 0.453 4.976 4.527 -0.007 0.000 0.325 189 F C 1.068 176.793 175.800 -0.125 0.000 1.090 189 F CA -0.501 57.396 58.000 -0.172 0.000 0.945 189 F CB 2.390 41.325 39.000 -0.108 0.000 1.156 189 F HN 0.384 nan 8.300 nan 0.000 0.463 190 V N -0.562 119.360 119.914 0.013 0.000 3.528 190 V HA 0.783 4.898 4.120 -0.008 0.000 0.294 190 V C 0.189 176.282 176.094 -0.003 0.000 1.404 190 V CA 0.181 62.493 62.300 0.020 0.000 1.065 190 V CB -0.203 31.630 31.823 0.016 0.000 0.904 190 V HN 0.749 nan 8.190 nan 0.000 0.435 191 A N 0.085 122.896 122.820 -0.016 0.000 2.566 191 A HA 0.910 5.226 4.320 -0.008 0.000 0.297 191 A C 0.010 177.544 177.584 -0.083 0.000 1.059 191 A CA -0.126 51.872 52.037 -0.064 0.000 0.691 191 A CB 1.156 20.088 19.000 -0.114 0.000 1.282 191 A HN 1.237 nan 8.150 nan 0.000 0.401 195 V N 2.032 121.885 119.914 -0.102 0.000 2.307 195 V HA -0.210 3.906 4.120 -0.008 0.000 0.245 195 V C 1.993 177.989 176.094 -0.163 0.000 1.045 195 V CA 2.172 64.306 62.300 -0.278 0.000 1.024 195 V CB -0.327 31.231 31.823 -0.441 0.000 0.651 195 V HN 0.290 nan 8.190 nan 0.000 0.449 196 E N -0.160 119.952 120.200 -0.145 0.000 2.077 196 E HA -0.180 4.166 4.350 -0.008 0.000 0.193 196 E C 2.182 178.787 176.600 0.008 0.000 0.989 196 E CA 1.413 57.781 56.400 -0.054 0.000 0.800 196 E CB -0.451 29.235 29.700 -0.024 0.000 0.746 196 E HN 0.657 nan 8.360 nan 0.000 0.452 197 F N 0.626 120.566 119.950 -0.017 0.000 2.095 197 F HA -0.228 4.294 4.527 -0.008 0.000 0.298 197 F C 2.503 178.246 175.800 -0.095 0.000 1.104 197 F CA 0.285 58.269 58.000 -0.028 0.000 1.232 197 F CB -0.190 38.804 39.000 -0.009 0.000 0.987 197 F HN 0.069 nan 8.300 nan 0.000 0.475 198 L N -0.206 121.067 121.223 0.084 0.000 1.994 198 L HA -0.203 4.132 4.340 -0.008 0.000 0.208 198 L C 1.964 178.633 176.870 -0.336 0.000 1.071 198 L CA 1.872 56.643 54.840 -0.115 0.000 0.745 198 L CB -1.089 40.923 42.059 -0.078 0.000 0.892 198 L HN -0.016 nan 8.230 nan 0.000 0.431 199 F N 0.156 119.807 119.950 -0.499 0.000 2.234 199 F HA -0.114 4.408 4.527 -0.008 0.000 0.299 199 F C 2.470 177.919 175.800 -0.585 0.000 1.087 199 F CA 1.474 58.982 58.000 -0.820 0.000 1.340 199 F CB -0.231 37.580 39.000 -1.982 0.000 1.031 199 F HN 0.203 nan 8.300 nan 0.000 0.500 200 E N -0.695 119.380 120.200 -0.208 0.000 2.208 200 E HA -0.078 4.268 4.350 -0.008 0.000 0.193 200 E C 2.337 178.948 176.600 0.019 0.000 0.988 200 E CA 0.837 57.258 56.400 0.036 0.000 0.828 200 E CB -0.321 29.479 29.700 0.166 0.000 0.763 200 E HN 0.419 nan 8.360 nan 0.000 0.478 201 G N 0.623 109.403 108.800 -0.033 0.000 2.986 201 G HA2 0.238 4.193 3.960 -0.008 0.000 0.213 201 G HA3 0.238 4.193 3.960 -0.008 0.000 0.213 201 G C 0.459 175.310 174.900 -0.082 0.000 1.156 201 G CA 0.196 45.270 45.100 -0.043 0.000 0.763 201 G HN 0.224 nan 8.290 nan 0.000 0.547 202 A N 0.268 123.009 122.820 -0.132 0.000 2.462 202 A HA 0.485 4.800 4.320 -0.008 0.000 0.243 202 A C 1.384 178.920 177.584 -0.080 0.000 1.076 202 A CA 0.005 51.952 52.037 -0.151 0.000 0.773 202 A CB 0.714 19.565 19.000 -0.248 0.000 1.010 202 A HN 0.114 nan 8.150 nan 0.000 0.493 203 K N 0.187 120.543 120.400 -0.074 0.000 2.155 203 K HA -0.039 4.276 4.320 -0.008 0.000 0.203 203 K C -0.005 176.579 176.600 -0.026 0.000 1.052 203 K CA 1.607 57.869 56.287 -0.041 0.000 0.948 203 K CB 0.273 32.747 32.500 -0.043 0.000 0.728 203 K HN 0.721 nan 8.250 nan 0.000 0.448 204 D N -0.631 119.744 120.400 -0.042 0.000 2.443 204 D HA 0.140 4.776 4.640 -0.008 0.000 0.281 204 D C -2.100 174.191 176.300 -0.014 0.000 1.210 204 D CA -2.059 51.932 54.000 -0.015 0.000 0.875 204 D CB 1.150 41.938 40.800 -0.020 0.000 1.125 204 D HN -0.060 nan 8.370 nan 0.000 0.503 205 P HA -0.159 nan 4.420 nan 0.000 0.218 205 P C 1.202 178.611 177.300 0.182 0.000 1.148 205 P CA 0.780 63.936 63.100 0.094 0.000 0.822 205 P CB 0.798 32.633 31.700 0.226 0.000 0.784 206 K N 0.088 120.571 120.400 0.139 0.000 2.026 206 K HA -0.045 4.270 4.320 -0.008 0.000 0.208 206 K C 2.374 179.034 176.600 0.100 0.000 1.048 206 K CA 1.512 57.877 56.287 0.131 0.000 0.929 206 K CB -0.564 31.990 32.500 0.090 0.000 0.713 206 K HN 0.029 nan 8.250 nan 0.000 0.439 207 A N 1.007 123.859 122.820 0.054 0.000 2.015 207 A HA -0.109 4.207 4.320 -0.008 0.000 0.219 207 A C 1.986 179.580 177.584 0.016 0.000 1.163 207 A CA 0.916 52.970 52.037 0.028 0.000 0.646 207 A CB -0.308 18.693 19.000 0.001 0.000 0.806 207 A HN 0.224 nan 8.150 nan 0.000 0.448 208 L N -0.185 121.037 121.223 -0.003 0.000 2.072 208 L HA 0.005 4.340 4.340 -0.008 0.000 0.205 208 L C 2.348 179.274 176.870 0.093 0.000 1.079 208 L CA 2.175 56.971 54.840 -0.073 0.000 0.752 208 L CB -0.620 41.242 42.059 -0.327 0.000 0.906 208 L HN 0.458 nan 8.230 nan 0.000 0.436 209 R N -0.377 120.284 120.500 0.268 0.000 2.081 209 R HA -0.221 4.114 4.340 -0.008 0.000 0.235 209 R C 2.318 178.726 176.300 0.180 0.000 1.131 209 R CA 1.819 58.121 56.100 0.338 0.000 0.960 209 R CB -0.341 30.142 30.300 0.305 0.000 0.856 209 R HN 0.603 nan 8.270 nan 0.000 0.436 210 E N -0.135 120.138 120.200 0.122 0.000 2.058 210 E HA -0.223 4.123 4.350 -0.008 0.000 0.194 210 E C 1.789 178.430 176.600 0.068 0.000 0.997 210 E CA 1.317 57.766 56.400 0.081 0.000 0.801 210 E CB -0.159 29.576 29.700 0.058 0.000 0.746 210 E HN 0.482 nan 8.360 nan 0.000 0.450 211 A N 1.158 124.009 122.820 0.053 0.000 1.865 211 A HA -0.166 4.150 4.320 -0.008 0.000 0.217 211 A C 2.200 179.814 177.584 0.050 0.000 1.191 211 A CA 1.393 53.448 52.037 0.030 0.000 0.623 211 A CB -0.788 18.208 19.000 -0.006 0.000 0.826 211 A HN 0.352 nan 8.150 nan 0.000 0.444 212 L N -0.252 121.023 121.223 0.087 0.000 2.551 212 L HA -0.076 4.260 4.340 -0.008 0.000 0.228 212 L C 1.763 178.709 176.870 0.127 0.000 1.153 212 L CA 0.438 55.351 54.840 0.121 0.000 0.851 212 L CB -0.333 41.850 42.059 0.207 0.000 0.959 212 L HN 0.389 nan 8.230 nan 0.000 0.451 213 N N -1.330 117.437 118.700 0.111 0.000 2.414 213 N HA -0.031 4.705 4.740 -0.008 0.000 0.177 213 N C 1.851 177.411 175.510 0.083 0.000 1.062 213 N CA 1.467 54.578 53.050 0.103 0.000 0.890 213 N CB 0.425 38.969 38.487 0.094 0.000 1.070 213 N HN 0.306 nan 8.380 nan 0.000 0.454 214 T N -1.799 112.794 114.554 0.065 0.000 2.990 214 T HA 0.178 4.523 4.350 -0.008 0.000 0.249 214 T C 1.547 176.267 174.700 0.032 0.000 1.039 214 T CA 0.050 62.180 62.100 0.049 0.000 1.036 214 T CB 0.483 69.376 68.868 0.042 0.000 0.994 214 T HN 0.274 nan 8.240 nan 0.000 0.489 215 R N -0.019 120.496 120.500 0.024 0.000 2.635 215 R HA 0.463 4.798 4.340 -0.008 0.000 0.241 215 R C -0.655 175.641 176.300 -0.006 0.000 0.941 215 R CA -0.226 55.878 56.100 0.007 0.000 1.014 215 R CB 0.637 30.940 30.300 0.005 0.000 1.517 215 R HN 0.221 nan 8.270 nan 0.000 0.594 216 V N 3.136 123.050 119.914 -0.000 0.000 2.384 216 V HA 0.332 4.447 4.120 -0.008 0.000 0.287 216 V C -0.446 175.645 176.094 -0.004 0.000 1.020 216 V CA -0.853 61.439 62.300 -0.014 0.000 0.850 216 V CB 1.641 33.453 31.823 -0.018 0.000 0.987 216 V HN 0.151 nan 8.190 nan 0.000 0.436 217 K N 3.679 124.046 120.400 -0.055 0.000 2.349 217 K HA 0.577 4.892 4.320 -0.008 0.000 0.288 217 K C 0.172 176.790 176.600 0.029 0.000 1.058 217 K CA -0.070 56.192 56.287 -0.041 0.000 0.953 217 K CB 1.224 33.577 32.500 -0.245 0.000 0.997 217 K HN 0.791 nan 8.250 nan 0.000 0.477 218 A N 5.038 127.957 122.820 0.165 0.000 2.320 218 A HA 0.398 4.714 4.320 -0.008 0.000 0.287 218 A C -0.273 177.457 177.584 0.244 0.000 1.181 218 A CA -0.653 51.524 52.037 0.233 0.000 0.831 218 A CB 0.125 19.301 19.000 0.293 0.000 1.102 218 A HN 0.678 nan 8.150 nan 0.000 0.513 219 L N 2.167 123.508 121.223 0.198 0.000 2.322 219 L HA 0.729 5.065 4.340 -0.008 0.000 0.281 219 L C 0.304 177.321 176.870 0.245 0.000 1.014 219 L CA -0.511 54.451 54.840 0.203 0.000 0.815 219 L CB 1.880 43.974 42.059 0.058 0.000 1.247 219 L HN 0.737 nan 8.230 nan 0.000 0.421 220 A N 3.046 125.976 122.820 0.184 0.000 2.343 220 A HA 0.724 5.040 4.320 -0.008 0.000 0.316 220 A C -0.700 176.938 177.584 0.091 0.000 1.104 220 A CA -0.503 51.612 52.037 0.130 0.000 0.768 220 A CB 1.735 20.760 19.000 0.041 0.000 1.213 220 A HN 0.407 nan 8.150 nan 0.000 0.456 221 V N 2.427 122.400 119.914 0.098 0.000 2.334 221 V HA 0.646 4.761 4.120 -0.008 0.000 0.267 221 V C 0.751 176.865 176.094 0.034 0.000 1.040 221 V CA 0.985 63.333 62.300 0.080 0.000 0.866 221 V CB 0.032 31.920 31.823 0.109 0.000 1.019 221 V HN 1.964 nan 8.190 nan 0.000 0.468 222 G N 4.594 113.397 108.800 0.005 0.000 2.784 222 G HA2 -0.102 3.853 3.960 -0.008 0.000 0.686 222 G HA3 -0.102 3.853 3.960 -0.008 0.000 0.686 222 G C 0.011 174.892 174.900 -0.032 0.000 1.156 222 G CA -0.118 44.974 45.100 -0.013 0.000 0.757 222 G HN 0.735 nan 8.290 nan 0.000 0.642 223 R N 0.820 121.297 120.500 -0.038 0.000 2.120 223 R HA 0.050 4.386 4.340 -0.008 0.000 0.234 223 R C 2.602 178.875 176.300 -0.045 0.000 1.123 223 R CA 2.599 58.672 56.100 -0.046 0.000 0.975 223 R CB -0.551 29.724 30.300 -0.041 0.000 0.866 223 R HN 0.777 nan 8.270 nan 0.000 0.446 224 V N -0.309 119.581 119.914 -0.040 0.000 2.358 224 V HA -0.197 3.919 4.120 -0.008 0.000 0.246 224 V C 1.967 178.029 176.094 -0.054 0.000 1.047 224 V CA 2.296 64.570 62.300 -0.043 0.000 1.035 224 V CB -0.618 31.182 31.823 -0.038 0.000 0.658 224 V HN 0.410 nan 8.190 nan 0.000 0.452 225 T N 0.412 114.933 114.554 -0.055 0.000 2.821 225 T HA -0.114 4.232 4.350 -0.008 0.000 0.267 225 T C 2.076 176.719 174.700 -0.095 0.000 1.046 225 T CA 1.509 63.564 62.100 -0.076 0.000 1.139 225 T CB -0.370 68.473 68.868 -0.041 0.000 0.871 225 T HN 0.556 nan 8.240 nan 0.000 0.454 226 A N 1.970 124.749 122.820 -0.067 0.000 1.902 226 A HA -0.147 4.168 4.320 -0.008 0.000 0.217 226 A C 2.064 179.605 177.584 -0.072 0.000 1.181 226 A CA 1.703 53.700 52.037 -0.067 0.000 0.623 226 A CB -0.590 18.374 19.000 -0.060 0.000 0.818 226 A HN 0.328 nan 8.150 nan 0.000 0.443 227 D N -0.093 120.268 120.400 -0.065 0.000 2.219 227 D HA 0.049 4.684 4.640 -0.008 0.000 0.205 227 D C 2.124 178.384 176.300 -0.068 0.000 0.970 227 D CA 1.158 55.120 54.000 -0.064 0.000 0.851 227 D CB -0.302 40.464 40.800 -0.057 0.000 0.943 227 D HN 0.433 nan 8.370 nan 0.000 0.488 228 A N 0.552 123.332 122.820 -0.067 0.000 1.902 228 A HA -0.113 4.202 4.320 -0.008 0.000 0.217 228 A C 2.309 179.886 177.584 -0.011 0.000 1.181 228 A CA 0.828 52.845 52.037 -0.033 0.000 0.623 228 A CB -0.709 18.254 19.000 -0.061 0.000 0.818 228 A HN 0.204 nan 8.150 nan 0.000 0.443 229 L N -0.774 120.381 121.223 -0.113 0.000 2.056 229 L HA -0.187 4.149 4.340 -0.008 0.000 0.207 229 L C 2.859 179.679 176.870 -0.083 0.000 1.078 229 L CA 1.277 56.036 54.840 -0.136 0.000 0.749 229 L CB -0.443 41.523 42.059 -0.156 0.000 0.901 229 L HN 0.368 nan 8.230 nan 0.000 0.433 230 R N 0.073 120.529 120.500 -0.073 0.000 2.096 230 R HA -0.173 4.162 4.340 -0.008 0.000 0.235 230 R C 1.962 178.197 176.300 -0.108 0.000 1.127 230 R CA 1.255 57.311 56.100 -0.072 0.000 0.968 230 R CB -0.474 29.788 30.300 -0.063 0.000 0.861 230 R HN 0.510 nan 8.270 nan 0.000 0.440 231 E N -0.352 119.767 120.200 -0.135 0.000 2.204 231 E HA -0.186 4.159 4.350 -0.008 0.000 0.195 231 E C 0.880 177.239 176.600 -0.402 0.000 0.990 231 E CA 0.945 57.194 56.400 -0.252 0.000 0.821 231 E CB -0.029 29.496 29.700 -0.292 0.000 0.750 231 E HN 0.453 nan 8.360 nan 0.000 0.477 232 W N 0.038 121.124 121.300 -0.356 0.000 3.330 232 W HA 0.249 4.904 4.660 -0.008 0.000 0.348 232 W C 1.057 177.313 176.519 -0.437 0.000 1.205 232 W CA 0.479 57.501 57.345 -0.538 0.000 1.841 232 W CB 0.781 29.564 29.460 -1.130 0.000 1.084 232 W HN 0.076 nan 8.180 nan 0.000 0.665 233 G N 0.352 109.087 108.800 -0.109 0.000 2.137 233 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.237 233 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.237 233 G C -0.461 174.429 174.900 -0.016 0.000 1.002 233 G CA 0.007 45.074 45.100 -0.055 0.000 0.702 233 G HN 0.055 nan 8.290 nan 0.000 0.515 234 V N 0.565 120.460 119.914 -0.031 0.000 2.487 234 V HA 0.519 4.635 4.120 -0.008 0.000 0.298 234 V C 0.423 176.531 176.094 0.023 0.000 1.028 234 V CA -0.941 61.375 62.300 0.027 0.000 0.860 234 V CB 1.886 33.747 31.823 0.063 0.000 0.991 234 V HN 0.341 nan 8.190 nan 0.000 0.427 235 K N 7.213 127.644 120.400 0.052 0.000 2.262 235 K HA 0.414 4.730 4.320 -0.008 0.000 0.282 235 K C -2.334 174.322 176.600 0.093 0.000 1.066 235 K CA -1.667 54.650 56.287 0.050 0.000 0.901 235 K CB 1.214 33.746 32.500 0.054 0.000 1.089 235 K HN 0.406 nan 8.250 nan 0.000 0.476 236 P HA -0.090 nan 4.420 nan 0.000 0.266 236 P C 0.028 177.439 177.300 0.185 0.000 1.195 236 P CA -0.035 63.142 63.100 0.127 0.000 0.768 236 P CB 0.418 32.158 31.700 0.067 0.000 0.838 237 F N 2.786 122.813 119.950 0.128 0.000 2.206 237 F HA 0.030 4.551 4.527 -0.009 0.000 0.298 237 F C 0.473 176.422 175.800 0.248 0.000 1.090 237 F CA 0.954 59.060 58.000 0.177 0.000 1.323 237 F CB -0.000 39.126 39.000 0.211 0.000 1.028 237 F HN 0.286 nan 8.300 nan 0.000 0.492 238 Y N 0.019 120.385 120.300 0.111 0.000 2.470 238 Y HA 0.553 5.099 4.550 -0.007 0.000 0.341 238 Y C -1.745 174.197 175.900 0.070 0.000 1.021 238 Y CA -1.651 56.468 58.100 0.032 0.000 1.025 238 Y CB 1.639 40.217 38.460 0.197 0.000 1.266 238 Y HN -0.320 nan 8.280 nan 0.000 0.448 239 V N 5.758 125.243 119.914 -0.714 0.000 2.407 239 V HA 0.254 4.370 4.120 -0.008 0.000 0.291 239 V C -0.856 174.844 176.094 -0.657 0.000 1.018 239 V CA -0.733 61.291 62.300 -0.461 0.000 0.842 239 V CB 1.497 33.166 31.823 -0.257 0.000 0.996 239 V HN 0.819 nan 8.190 nan 0.000 0.426 240 D N 3.158 123.381 120.400 -0.294 0.000 2.225 240 D HA 0.365 5.000 4.640 -0.008 0.000 0.249 240 D C 0.519 176.795 176.300 -0.040 0.000 1.052 240 D CA -0.120 53.833 54.000 -0.078 0.000 0.909 240 D CB 1.558 42.476 40.800 0.196 0.000 1.186 240 D HN 0.603 nan 8.370 nan 0.000 0.431 241 E N 0.811 121.010 120.200 -0.001 0.000 2.715 241 E HA 0.011 4.356 4.350 -0.008 0.000 0.224 241 E C 0.847 177.460 176.600 0.022 0.000 0.962 241 E CA 0.134 56.531 56.400 -0.005 0.000 1.145 241 E CB 0.688 30.371 29.700 -0.027 0.000 1.083 241 E HN 0.671 nan 8.360 nan 0.000 0.506 242 T N -1.316 113.267 114.554 0.048 0.000 3.067 242 T HA -0.035 4.311 4.350 -0.008 0.000 0.261 242 T C 0.737 175.471 174.700 0.057 0.000 1.110 242 T CA 0.883 63.015 62.100 0.054 0.000 1.113 242 T CB -0.144 68.766 68.868 0.070 0.000 0.917 242 T HN 0.178 nan 8.240 nan 0.000 0.499 243 E N -1.040 119.201 120.200 0.067 0.000 3.799 243 E HA -0.214 4.132 4.350 -0.008 0.000 0.320 243 E C 0.150 176.796 176.600 0.077 0.000 0.760 243 E CA 1.018 57.459 56.400 0.068 0.000 1.153 243 E CB -1.993 27.734 29.700 0.046 0.000 1.589 243 E HN 0.470 nan 8.360 nan 0.000 0.448 244 R N 0.277 120.827 120.500 0.083 0.000 2.404 244 R HA 0.468 4.803 4.340 -0.008 0.000 0.291 244 R C 1.208 177.573 176.300 0.108 0.000 1.025 244 R CA -0.300 55.848 56.100 0.080 0.000 0.991 244 R CB 0.534 30.875 30.300 0.068 0.000 1.053 244 R HN 0.056 nan 8.270 nan 0.000 0.479 245 L N 1.168 122.454 121.223 0.106 0.000 2.179 245 L HA 0.020 4.355 4.340 -0.008 0.000 0.208 245 L C 2.119 179.058 176.870 0.117 0.000 1.096 245 L CA 1.401 56.321 54.840 0.133 0.000 0.779 245 L CB -0.298 41.831 42.059 0.117 0.000 0.922 245 L HN 0.946 nan 8.230 nan 0.000 0.443 246 G N -0.839 108.009 108.800 0.081 0.000 2.432 246 G HA2 -0.205 3.751 3.960 -0.008 0.000 0.219 246 G HA3 -0.205 3.751 3.960 -0.008 0.000 0.219 246 G C 1.095 176.051 174.900 0.092 0.000 1.135 246 G CA 0.583 45.725 45.100 0.069 0.000 0.767 246 G HN 0.310 nan 8.290 nan 0.000 0.550 250 Q N 0.735 120.623 119.800 0.147 0.000 2.187 250 Q HA -0.002 4.333 4.340 -0.008 0.000 0.199 250 Q C 2.027 178.024 176.000 -0.005 0.000 0.957 250 Q CA 1.481 57.338 55.803 0.089 0.000 0.857 250 Q CB -0.031 28.744 28.738 0.060 0.000 0.929 250 Q HN 0.576 nan 8.270 nan 0.000 0.453 251 G N 0.937 109.690 108.800 -0.078 0.000 2.418 251 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.217 251 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.217 251 G C 1.191 175.721 174.900 -0.616 0.000 1.158 251 G CA 0.535 45.454 45.100 -0.301 0.000 0.771 251 G HN 0.362 nan 8.290 nan 0.000 0.545 252 F N 1.606 121.086 119.950 -0.782 0.000 2.171 252 F HA 0.063 4.585 4.527 -0.009 0.000 0.300 252 F C 2.424 178.221 175.800 -0.004 0.000 1.090 252 F CA 1.781 59.531 58.000 -0.415 0.000 1.293 252 F CB -0.283 38.612 39.000 -0.175 0.000 1.013 252 F HN 0.132 nan 8.300 nan 0.000 0.486 253 K N 0.349 120.655 120.400 -0.157 0.000 2.032 253 K HA -0.260 4.055 4.320 -0.008 0.000 0.209 253 K C 2.555 179.050 176.600 -0.176 0.000 1.048 253 K CA 1.781 57.974 56.287 -0.156 0.000 0.927 253 K CB -0.316 32.198 32.500 0.024 0.000 0.712 253 K HN 0.288 nan 8.250 nan 0.000 0.441 254 R N -0.018 120.416 120.500 -0.110 0.000 2.062 254 R HA -0.112 4.223 4.340 -0.008 0.000 0.231 254 R C 2.197 178.474 176.300 -0.038 0.000 1.136 254 R CA 1.453 57.515 56.100 -0.064 0.000 0.948 254 R CB -0.386 29.895 30.300 -0.032 0.000 0.845 254 R HN 0.276 nan 8.270 nan 0.000 0.430 255 A N 1.364 124.167 122.820 -0.028 0.000 1.940 255 A HA -0.176 4.139 4.320 -0.008 0.000 0.219 255 A C 2.219 179.917 177.584 0.189 0.000 1.176 255 A CA 1.244 53.317 52.037 0.061 0.000 0.631 255 A CB -0.656 18.365 19.000 0.035 0.000 0.814 255 A HN 0.437 nan 8.150 nan 0.000 0.446 256 L N -1.230 120.050 121.223 0.095 0.000 2.012 256 L HA -0.257 4.078 4.340 -0.008 0.000 0.210 256 L C 2.891 179.778 176.870 0.028 0.000 1.073 256 L CA 2.249 57.111 54.840 0.037 0.000 0.748 256 L CB -0.333 41.505 42.059 -0.368 0.000 0.891 256 L HN 0.530 nan 8.230 nan 0.000 0.431 257 Q N 0.156 119.941 119.800 -0.025 0.000 2.119 257 Q HA -0.230 4.106 4.340 -0.008 0.000 0.201 257 Q C 1.775 177.788 176.000 0.021 0.000 0.972 257 Q CA 1.418 57.213 55.803 -0.014 0.000 0.847 257 Q CB -0.003 28.712 28.738 -0.038 0.000 0.903 257 Q HN -0.001 nan 8.270 nan 0.000 0.433 258 K N 0.900 121.322 120.400 0.037 0.000 2.640 258 K HA -0.030 4.285 4.320 -0.008 0.000 0.193 258 K C -0.268 176.374 176.600 0.071 0.000 1.036 258 K CA 0.464 56.779 56.287 0.046 0.000 0.962 258 K CB -0.029 32.496 32.500 0.041 0.000 0.791 258 K HN 0.364 nan 8.250 nan 0.000 0.491 259 E N 0.000 120.255 120.200 0.091 0.000 2.725 259 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 259 E CA 0.000 56.460 56.400 0.101 0.000 0.976 259 E CB 0.000 29.788 29.700 0.146 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440