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 1k9t_1_A DATA FIRST_RESID 24 DATA SEQUENCE AAPGKPTIAW GNTKFAIVEV DQAATAYNNL VKVKNAADVS VSWNLWNGDT DATA SEQUENCE GTTAKVLLNG KEAWSGPSTG SSGTANFKVN KGGRYQMQVA LcNADGcTAS DATA SEQUENCE DATEIVVADT DGSHLAPLKE PLLEKNKPYK QNSGKVVGSY FVEWGVYGRN DATA SEQUENCE FTVDKIPAQN LTHLLYGFIP IcGGNGINDS LKEIEGSFQA LQRScQGRED DATA SEQUENCE FKVSIHDPFA ALQKAQKGVT AWDDPYKGNF GQLMALKQAH PDLKILPSIG DATA SEQUENCE GWTLSDPFFF MGDKVKRDRF VGSVKEFLQT WKFFDGVDID WEFPGGKGAN DATA SEQUENCE PNLGSPQDGE TYVLLMKELR AMLDQLSVET GRKYELTSAI SAGKDKIDKV DATA SEQUENCE AYNVAQNSMD HIFLMSYAFY GAFDLKNLGH QTALNAPAWK PDTAYTTVNG DATA SEQUENCE VNALLAQGVK PGKIVVGTAM YGRGWTGVNG YQNNIPFTGT ATGPVKGTWE DATA SEQUENCE NGIVDYRQIA GQFMSGEWQY TYDATAEAPY VFKPSTGDLI TFDDARSVQA DATA SEQUENCE KGKYVLDKQL GGLFSWEIDA DNGDILNSMN ASLGNSAG 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.582 177.584 -0.003 0.000 1.274 24 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 24 A CB 0.000 19.001 19.000 0.002 0.000 0.831 25 A N 1.255 124.072 122.820 -0.005 0.000 2.429 25 A HA 0.631 4.931 4.320 -0.033 0.000 0.242 25 A C -2.215 175.366 177.584 -0.007 0.000 1.088 25 A CA -0.540 51.491 52.037 -0.009 0.000 0.784 25 A CB -0.873 18.120 19.000 -0.012 0.000 1.038 25 A HN 0.568 nan 8.150 nan 0.000 0.501 26 P HA 0.271 nan 4.420 nan 0.000 0.271 26 P C 0.551 177.850 177.300 -0.001 0.000 1.244 26 P CA 0.252 63.348 63.100 -0.006 0.000 0.793 26 P CB 0.327 32.017 31.700 -0.016 0.000 0.984 27 G N 0.319 109.124 108.800 0.009 0.000 2.634 27 G HA2 0.171 4.112 3.960 -0.033 0.000 0.255 27 G HA3 0.171 4.112 3.960 -0.033 0.000 0.255 27 G C -0.612 174.294 174.900 0.011 0.000 1.205 27 G CA -0.442 44.670 45.100 0.019 0.000 0.884 27 G HN 0.449 nan 8.290 nan 0.000 0.549 28 K N 1.703 122.116 120.400 0.022 0.000 2.316 28 K HA 0.247 4.548 4.320 -0.033 0.000 0.289 28 K C -1.992 174.625 176.600 0.029 0.000 1.070 28 K CA -1.480 54.815 56.287 0.013 0.000 0.928 28 K CB 0.866 33.379 32.500 0.021 0.000 1.039 28 K HN 0.216 nan 8.250 nan 0.000 0.480 29 P HA 0.080 nan 4.420 nan 0.000 0.274 29 P C -0.969 176.362 177.300 0.051 0.000 1.237 29 P CA -0.340 62.775 63.100 0.024 0.000 0.793 29 P CB 0.990 32.660 31.700 -0.051 0.000 0.977 30 T N 2.601 117.212 114.554 0.095 0.000 2.770 30 T HA 0.416 4.746 4.350 -0.033 0.000 0.283 30 T C 0.538 175.279 174.700 0.068 0.000 0.988 30 T CA -0.431 61.725 62.100 0.094 0.000 0.957 30 T CB 0.163 69.168 68.868 0.228 0.000 0.930 30 T HN 0.215 nan 8.240 nan 0.000 0.443 31 I N 2.940 123.507 120.570 -0.004 0.000 2.618 31 I HA 0.250 4.400 4.170 -0.033 0.000 0.284 31 I C 1.127 177.179 176.117 -0.108 0.000 1.146 31 I CA -0.484 60.816 61.300 0.000 0.000 1.425 31 I CB 0.497 38.477 38.000 -0.033 0.000 1.383 31 I HN 0.637 nan 8.210 nan 0.000 0.562 32 A N 6.975 129.783 122.820 -0.020 0.000 2.425 32 A HA 0.152 4.452 4.320 -0.033 0.000 0.249 32 A C -0.719 176.834 177.584 -0.052 0.000 1.084 32 A CA -0.320 51.691 52.037 -0.043 0.000 0.781 32 A CB 0.082 19.093 19.000 0.018 0.000 1.019 32 A HN 0.702 nan 8.150 nan 0.000 0.490 33 W N 1.212 122.567 121.300 0.092 0.000 2.257 33 W HA 0.418 5.059 4.660 -0.033 0.000 0.337 33 W C 0.929 177.484 176.519 0.060 0.000 1.321 33 W CA 1.622 59.010 57.345 0.073 0.000 1.267 33 W CB 0.613 30.111 29.460 0.064 0.000 1.187 33 W HN 1.075 nan 8.180 nan 0.000 0.565 34 G N 1.828 110.815 108.800 0.312 0.000 2.349 34 G HA2 0.115 4.055 3.960 -0.033 0.000 0.294 34 G HA3 0.115 4.055 3.960 -0.033 0.000 0.294 34 G C -1.629 173.353 174.900 0.136 0.000 1.380 34 G CA -1.411 43.802 45.100 0.188 0.000 0.811 34 G HN 0.425 nan 8.290 nan 0.000 0.519 35 N N -0.601 118.141 118.700 0.070 0.000 2.458 35 N HA 0.344 5.064 4.740 -0.033 0.000 0.258 35 N C 1.235 176.652 175.510 -0.154 0.000 1.219 35 N CA 1.016 54.022 53.050 -0.073 0.000 0.902 35 N CB 1.043 39.438 38.487 -0.152 0.000 1.076 35 N HN 0.709 nan 8.380 nan 0.000 0.455 36 T N -0.955 113.444 114.554 -0.258 0.000 3.091 36 T HA 0.281 4.611 4.350 -0.033 0.000 0.277 36 T C -0.065 174.364 174.700 -0.453 0.000 0.996 36 T CA -0.279 61.717 62.100 -0.173 0.000 0.897 36 T CB -0.135 68.753 68.868 0.033 0.000 1.109 36 T HN 0.361 nan 8.240 nan 0.000 0.534 37 K N 1.271 121.172 120.400 -0.831 0.000 2.307 37 K HA 0.662 4.962 4.320 -0.033 0.000 0.263 37 K C -1.553 174.470 176.600 -0.961 0.000 0.973 37 K CA -0.609 55.282 56.287 -0.660 0.000 0.846 37 K CB 1.254 33.477 32.500 -0.462 0.000 1.100 37 K HN 0.143 nan 8.250 nan 0.000 0.438 38 F N 0.696 120.571 119.950 -0.125 0.000 2.629 38 F HA 0.705 5.212 4.527 -0.033 0.000 0.316 38 F C -0.274 175.436 175.800 -0.150 0.000 1.081 38 F CA -1.080 56.842 58.000 -0.130 0.000 0.954 38 F CB 1.982 40.914 39.000 -0.113 0.000 1.337 38 F HN 0.436 nan 8.300 nan 0.000 0.474 39 A N 1.028 123.883 122.820 0.059 0.000 2.449 39 A HA 0.716 5.016 4.320 -0.033 0.000 0.302 39 A C -0.024 177.576 177.584 0.027 0.000 1.048 39 A CA -0.554 51.468 52.037 -0.024 0.000 0.708 39 A CB 0.991 19.919 19.000 -0.120 0.000 1.274 39 A HN 0.801 nan 8.150 nan 0.000 0.410 40 I N 0.702 121.298 120.570 0.044 0.000 2.480 40 I HA -0.024 4.126 4.170 -0.033 0.000 0.251 40 I C 0.037 176.166 176.117 0.020 0.000 1.124 40 I CA 1.071 62.390 61.300 0.031 0.000 1.444 40 I CB 0.216 38.238 38.000 0.037 0.000 1.098 40 I HN 0.332 nan 8.210 nan 0.000 0.428 41 V N 2.431 122.384 119.914 0.066 0.000 2.311 41 V HA 0.198 4.299 4.120 -0.033 0.000 0.275 41 V C -0.142 176.029 176.094 0.129 0.000 1.022 41 V CA -0.638 61.676 62.300 0.024 0.000 0.830 41 V CB 0.822 32.571 31.823 -0.123 0.000 1.012 41 V HN 0.177 nan 8.190 nan 0.000 0.452 42 E N 2.838 123.067 120.200 0.048 0.000 2.343 42 E HA 0.486 4.817 4.350 -0.033 0.000 0.269 42 E C -0.909 175.739 176.600 0.079 0.000 1.047 42 E CA -0.359 56.070 56.400 0.048 0.000 0.874 42 E CB 1.984 31.694 29.700 0.016 0.000 1.033 42 E HN 0.448 nan 8.360 nan 0.000 0.409 43 V N 2.943 122.907 119.914 0.083 0.000 2.448 43 V HA 0.084 4.185 4.120 -0.033 0.000 0.295 43 V C -0.403 175.739 176.094 0.080 0.000 1.025 43 V CA -0.830 61.541 62.300 0.117 0.000 0.859 43 V CB 1.744 33.672 31.823 0.176 0.000 0.988 43 V HN 0.637 nan 8.190 nan 0.000 0.431 44 D N 3.948 124.394 120.400 0.077 0.000 2.325 44 D HA 0.140 4.760 4.640 -0.033 0.000 0.251 44 D C 0.857 177.210 176.300 0.088 0.000 1.196 44 D CA -0.149 53.892 54.000 0.068 0.000 0.866 44 D CB 1.639 42.470 40.800 0.052 0.000 1.101 44 D HN 0.415 nan 8.370 nan 0.000 0.476 45 Q N 2.318 122.172 119.800 0.091 0.000 2.488 45 Q HA 0.067 4.388 4.340 -0.033 0.000 0.211 45 Q C 0.250 176.307 176.000 0.096 0.000 0.967 45 Q CA 0.408 56.275 55.803 0.107 0.000 0.926 45 Q CB 0.406 29.217 28.738 0.122 0.000 0.992 45 Q HN 0.512 nan 8.270 nan 0.000 0.506 46 A N 0.007 122.874 122.820 0.078 0.000 3.214 46 A HA 0.685 4.985 4.320 -0.033 0.000 0.304 46 A C -0.460 177.162 177.584 0.064 0.000 0.969 46 A CA -0.083 51.994 52.037 0.067 0.000 0.986 46 A CB 0.206 19.236 19.000 0.050 0.000 1.073 46 A HN 0.044 nan 8.150 nan 0.000 0.487 47 A N -0.225 122.642 122.820 0.079 0.000 2.422 47 A HA 0.692 4.992 4.320 -0.033 0.000 0.302 47 A C 0.621 178.263 177.584 0.097 0.000 1.041 47 A CA 0.256 52.339 52.037 0.077 0.000 0.708 47 A CB 0.909 19.950 19.000 0.069 0.000 1.257 47 A HN 0.896 nan 8.150 nan 0.000 0.414 48 T N -1.269 113.340 114.554 0.092 0.000 2.985 48 T HA 0.510 4.840 4.350 -0.033 0.000 0.254 48 T C 0.751 175.525 174.700 0.124 0.000 1.021 48 T CA 0.806 62.972 62.100 0.109 0.000 0.957 48 T CB 0.059 68.980 68.868 0.087 0.000 1.047 48 T HN 1.480 nan 8.240 nan 0.000 0.511 49 A N 0.857 123.743 122.820 0.110 0.000 2.301 49 A HA 0.586 4.886 4.320 -0.033 0.000 0.298 49 A C 0.668 178.354 177.584 0.171 0.000 1.185 49 A CA -0.721 51.393 52.037 0.128 0.000 0.830 49 A CB 0.198 19.251 19.000 0.088 0.000 1.112 49 A HN 0.335 nan 8.150 nan 0.000 0.508 50 Y N 3.041 123.402 120.300 0.102 0.000 2.207 50 Y HA -0.270 4.260 4.550 -0.032 0.000 0.287 50 Y C 1.897 177.871 175.900 0.124 0.000 1.156 50 Y CA 2.645 60.828 58.100 0.139 0.000 1.182 50 Y CB -0.086 38.471 38.460 0.162 0.000 0.979 50 Y HN 0.789 nan 8.280 nan 0.000 0.521 51 N N 0.437 119.178 118.700 0.067 0.000 2.149 51 N HA -0.195 4.525 4.740 -0.033 0.000 0.188 51 N C 1.215 176.688 175.510 -0.061 0.000 1.019 51 N CA 1.614 54.652 53.050 -0.019 0.000 0.857 51 N CB -0.409 38.105 38.487 0.045 0.000 0.997 51 N HN 0.473 nan 8.380 nan 0.000 0.426 52 N N 0.092 118.781 118.700 -0.017 0.000 2.409 52 N HA 0.007 4.727 4.740 -0.033 0.000 0.174 52 N C 1.664 177.167 175.510 -0.011 0.000 1.037 52 N CA -0.021 53.024 53.050 -0.008 0.000 0.898 52 N CB -0.119 38.382 38.487 0.023 0.000 1.010 52 N HN 0.146 nan 8.380 nan 0.000 0.445 53 L N 0.533 121.750 121.223 -0.010 0.000 2.083 53 L HA 0.041 4.361 4.340 -0.033 0.000 0.209 53 L C 0.401 177.282 176.870 0.018 0.000 1.083 53 L CA 1.214 56.075 54.840 0.034 0.000 0.752 53 L CB 0.115 42.232 42.059 0.097 0.000 0.899 53 L HN -0.189 nan 8.230 nan 0.000 0.433 54 V N -0.087 119.771 119.914 -0.094 0.000 2.735 54 V HA 0.367 4.467 4.120 -0.033 0.000 0.310 54 V C -0.572 175.445 176.094 -0.127 0.000 1.061 54 V CA -0.879 61.373 62.300 -0.079 0.000 0.913 54 V CB 1.983 33.750 31.823 -0.093 0.000 1.005 54 V HN 0.185 nan 8.190 nan 0.000 0.428 55 K N 4.311 124.659 120.400 -0.087 0.000 2.535 55 K HA 0.606 4.907 4.320 -0.033 0.000 0.253 55 K C -1.506 175.037 176.600 -0.096 0.000 0.953 55 K CA -0.470 55.767 56.287 -0.083 0.000 0.863 55 K CB 1.820 34.294 32.500 -0.043 0.000 1.111 55 K HN 0.469 nan 8.250 nan 0.000 0.431 56 V N 5.558 125.397 119.914 -0.124 0.000 2.432 56 V HA 0.210 4.311 4.120 -0.033 0.000 0.271 56 V C 0.058 176.108 176.094 -0.073 0.000 1.046 56 V CA -0.282 61.944 62.300 -0.124 0.000 0.945 56 V CB 0.798 32.527 31.823 -0.157 0.000 0.992 56 V HN 0.707 nan 8.190 nan 0.000 0.471 57 K N 3.514 123.882 120.400 -0.053 0.000 2.185 57 K HA 0.468 4.768 4.320 -0.033 0.000 0.240 57 K C 0.372 176.954 176.600 -0.029 0.000 0.983 57 K CA -0.940 55.326 56.287 -0.034 0.000 0.873 57 K CB 1.189 33.675 32.500 -0.024 0.000 1.118 57 K HN 0.354 nan 8.250 nan 0.000 0.441 58 N N -0.050 118.638 118.700 -0.020 0.000 2.494 58 N HA 0.003 4.723 4.740 -0.033 0.000 0.182 58 N C -0.281 175.226 175.510 -0.005 0.000 1.076 58 N CA 0.366 53.409 53.050 -0.013 0.000 0.908 58 N CB 0.416 38.898 38.487 -0.008 0.000 0.967 58 N HN 0.573 nan 8.380 nan 0.000 0.449 59 A N -0.523 122.292 122.820 -0.009 0.000 2.608 59 A HA 0.698 4.998 4.320 -0.033 0.000 0.292 59 A C -1.331 176.239 177.584 -0.023 0.000 1.066 59 A CA -0.640 51.392 52.037 -0.008 0.000 0.676 59 A CB 0.725 19.721 19.000 -0.006 0.000 1.277 59 A HN 0.062 nan 8.150 nan 0.000 0.413 60 A N 0.797 123.599 122.820 -0.031 0.000 2.354 60 A HA 0.569 4.869 4.320 -0.033 0.000 0.269 60 A C -0.532 176.967 177.584 -0.141 0.000 1.109 60 A CA -0.314 51.693 52.037 -0.050 0.000 0.800 60 A CB 0.069 19.057 19.000 -0.020 0.000 1.045 60 A HN 0.642 nan 8.150 nan 0.000 0.489 61 D N 1.803 122.121 120.400 -0.137 0.000 2.325 61 D HA 0.377 4.997 4.640 -0.033 0.000 0.251 61 D C -0.422 175.595 176.300 -0.471 0.000 1.196 61 D CA 0.403 54.266 54.000 -0.230 0.000 0.866 61 D CB 1.315 42.044 40.800 -0.118 0.000 1.101 61 D HN 0.148 nan 8.370 nan 0.000 0.476 62 V N 1.833 121.234 119.914 -0.854 0.000 2.667 62 V HA 0.522 4.622 4.120 -0.033 0.000 0.308 62 V C 0.186 175.570 176.094 -1.183 0.000 1.048 62 V CA -0.605 60.790 62.300 -1.507 0.000 0.928 62 V CB 2.087 32.875 31.823 -1.725 0.000 1.004 62 V HN 0.654 nan 8.190 nan 0.000 0.444 63 S N 2.281 117.489 115.700 -0.820 0.000 2.549 63 S HA 0.922 5.372 4.470 -0.033 0.000 0.280 63 S C -1.219 173.304 174.600 -0.128 0.000 1.109 63 S CA -0.724 57.253 58.200 -0.371 0.000 0.905 63 S CB 2.009 65.124 63.200 -0.141 0.000 1.081 63 S HN 0.498 nan 8.310 nan 0.000 0.477 64 V N 1.256 121.151 119.914 -0.032 0.000 2.932 64 V HA 0.744 4.844 4.120 -0.033 0.000 0.307 64 V C -0.423 175.727 176.094 0.094 0.000 1.147 64 V CA -0.531 61.829 62.300 0.101 0.000 0.951 64 V CB 2.170 34.111 31.823 0.196 0.000 1.031 64 V HN 1.031 nan 8.190 nan 0.000 0.426 65 S N 2.050 117.799 115.700 0.082 0.000 2.634 65 S HA 0.907 5.358 4.470 -0.033 0.000 0.296 65 S C -1.514 173.147 174.600 0.102 0.000 1.104 65 S CA -0.633 57.507 58.200 -0.100 0.000 0.920 65 S CB 2.093 65.180 63.200 -0.188 0.000 1.111 65 S HN 0.882 nan 8.310 nan 0.000 0.493 66 W N 0.305 121.551 121.300 -0.090 0.000 3.137 66 W HA 0.702 5.342 4.660 -0.033 0.000 0.324 66 W C -1.548 174.885 176.519 -0.144 0.000 1.253 66 W CA -0.620 56.665 57.345 -0.100 0.000 1.183 66 W CB 0.579 29.985 29.460 -0.089 0.000 1.424 66 W HN 0.354 nan 8.180 nan 0.000 0.566 67 N N 1.407 120.099 118.700 -0.014 0.000 2.265 67 N HA 0.598 5.318 4.740 -0.033 0.000 0.300 67 N C -2.128 173.221 175.510 -0.268 0.000 1.148 67 N CA -0.758 52.112 53.050 -0.300 0.000 0.772 67 N CB 2.550 40.662 38.487 -0.626 0.000 1.434 67 N HN 0.618 nan 8.380 nan 0.000 0.481 68 L N 1.214 122.218 121.223 -0.366 0.000 2.342 68 L HA 0.451 4.771 4.340 -0.033 0.000 0.276 68 L C -0.433 176.254 176.870 -0.306 0.000 0.997 68 L CA -0.386 54.335 54.840 -0.200 0.000 0.838 68 L CB 0.770 42.808 42.059 -0.035 0.000 1.224 68 L HN 0.634 nan 8.230 nan 0.000 0.416 69 W N 2.964 124.294 121.300 0.050 0.000 2.863 69 W HA 0.229 4.869 4.660 -0.033 0.000 0.258 69 W C 0.349 176.887 176.519 0.032 0.000 1.298 69 W CA -0.263 57.104 57.345 0.037 0.000 1.451 69 W CB 0.459 29.939 29.460 0.033 0.000 1.107 69 W HN 0.441 nan 8.180 nan 0.000 0.641 70 N N -0.486 118.333 118.700 0.198 0.000 2.425 70 N HA 0.449 5.169 4.740 -0.033 0.000 0.289 70 N C -0.077 175.478 175.510 0.076 0.000 1.074 70 N CA 0.575 53.703 53.050 0.131 0.000 0.905 70 N CB 1.999 40.560 38.487 0.123 0.000 1.586 70 N HN 0.085 nan 8.380 nan 0.000 0.490 71 G N 1.295 110.129 108.800 0.057 0.000 2.549 71 G HA2 -0.180 3.760 3.960 -0.033 0.000 0.404 71 G HA3 -0.180 3.760 3.960 -0.033 0.000 0.404 71 G C -1.287 173.629 174.900 0.028 0.000 1.292 71 G CA -0.793 44.330 45.100 0.038 0.000 0.935 71 G HN 0.546 nan 8.290 nan 0.000 0.512 72 D N 0.203 120.615 120.400 0.021 0.000 2.351 72 D HA 0.406 5.026 4.640 -0.033 0.000 0.251 72 D C 1.994 178.305 176.300 0.018 0.000 1.137 72 D CA 0.641 54.651 54.000 0.016 0.000 0.879 72 D CB 1.161 41.968 40.800 0.012 0.000 1.181 72 D HN 0.811 nan 8.370 nan 0.000 0.448 73 T N 0.847 115.415 114.554 0.023 0.000 3.160 73 T HA 0.320 4.651 4.350 -0.033 0.000 0.257 73 T C 1.104 175.823 174.700 0.031 0.000 1.147 73 T CA 0.377 62.499 62.100 0.037 0.000 1.064 73 T CB -0.389 68.513 68.868 0.057 0.000 0.949 73 T HN 0.724 nan 8.240 nan 0.000 0.526 74 G N 1.000 109.809 108.800 0.015 0.000 2.782 74 G HA2 -0.166 3.774 3.960 -0.033 0.000 0.228 74 G HA3 -0.166 3.774 3.960 -0.033 0.000 0.228 74 G C 0.488 175.394 174.900 0.011 0.000 1.372 74 G CA 0.270 45.372 45.100 0.004 0.000 0.862 74 G HN 0.977 nan 8.290 nan 0.000 0.547 75 T N -4.014 110.540 114.554 -0.001 0.000 2.959 75 T HA 0.511 4.841 4.350 -0.033 0.000 0.254 75 T C 0.813 175.512 174.700 -0.002 0.000 1.003 75 T CA 1.448 63.549 62.100 0.003 0.000 0.950 75 T CB 0.654 69.518 68.868 -0.007 0.000 1.090 75 T HN 1.065 nan 8.240 nan 0.000 0.503 76 T N 2.058 116.600 114.554 -0.019 0.000 2.886 76 T HA 0.770 5.101 4.350 -0.033 0.000 0.292 76 T C -0.943 173.732 174.700 -0.041 0.000 1.012 76 T CA -0.602 61.474 62.100 -0.039 0.000 0.982 76 T CB 1.751 70.575 68.868 -0.075 0.000 1.018 76 T HN 0.470 nan 8.240 nan 0.000 0.451 77 A N 3.305 126.121 122.820 -0.008 0.000 2.337 77 A HA 0.851 5.152 4.320 -0.033 0.000 0.329 77 A C -0.452 177.119 177.584 -0.022 0.000 1.146 77 A CA -0.742 51.264 52.037 -0.052 0.000 0.800 77 A CB 0.935 19.976 19.000 0.068 0.000 1.220 77 A HN 0.750 nan 8.150 nan 0.000 0.472 78 K N 0.697 121.021 120.400 -0.126 0.000 2.435 78 K HA 0.628 4.928 4.320 -0.033 0.000 0.251 78 K C -1.554 174.986 176.600 -0.099 0.000 0.954 78 K CA -0.770 55.491 56.287 -0.044 0.000 0.820 78 K CB 2.661 35.093 32.500 -0.113 0.000 1.292 78 K HN 0.384 nan 8.250 nan 0.000 0.436 79 V N 3.727 123.622 119.914 -0.033 0.000 2.384 79 V HA 0.397 4.498 4.120 -0.033 0.000 0.287 79 V C -0.448 175.521 176.094 -0.208 0.000 1.020 79 V CA -0.827 61.366 62.300 -0.177 0.000 0.850 79 V CB 0.995 32.633 31.823 -0.307 0.000 0.987 79 V HN 0.528 nan 8.190 nan 0.000 0.436 80 L N 5.792 126.926 121.223 -0.149 0.000 2.325 80 L HA 0.646 4.967 4.340 -0.033 0.000 0.278 80 L C -0.717 176.106 176.870 -0.078 0.000 1.023 80 L CA -0.631 54.139 54.840 -0.116 0.000 0.811 80 L CB 1.817 43.829 42.059 -0.078 0.000 1.249 80 L HN 0.400 nan 8.230 nan 0.000 0.431 81 L N 3.615 124.799 121.223 -0.065 0.000 2.342 81 L HA 0.409 4.729 4.340 -0.033 0.000 0.276 81 L C -0.299 176.623 176.870 0.086 0.000 0.997 81 L CA -0.657 54.188 54.840 0.009 0.000 0.838 81 L CB 1.299 43.288 42.059 -0.115 0.000 1.224 81 L HN 0.667 nan 8.230 nan 0.000 0.416 82 N N 3.038 121.807 118.700 0.115 0.000 2.721 82 N HA -0.216 4.505 4.740 -0.033 0.000 0.249 82 N C 0.999 176.533 175.510 0.042 0.000 1.072 82 N CA 1.279 54.383 53.050 0.091 0.000 0.710 82 N CB -0.949 37.613 38.487 0.125 0.000 0.993 82 N HN 1.126 nan 8.380 nan 0.000 0.547 83 G N -1.171 107.638 108.800 0.015 0.000 2.199 83 G HA2 -0.376 3.564 3.960 -0.033 0.000 0.254 83 G HA3 -0.376 3.564 3.960 -0.033 0.000 0.254 83 G C 0.028 174.914 174.900 -0.023 0.000 0.982 83 G CA 0.819 45.913 45.100 -0.009 0.000 0.632 83 G HN 0.666 nan 8.290 nan 0.000 0.529 84 K N 1.195 121.583 120.400 -0.021 0.000 2.185 84 K HA 0.464 4.764 4.320 -0.033 0.000 0.269 84 K C 0.320 176.872 176.600 -0.079 0.000 0.987 84 K CA -0.623 55.641 56.287 -0.039 0.000 0.865 84 K CB 0.750 33.239 32.500 -0.018 0.000 1.090 84 K HN 0.272 nan 8.250 nan 0.000 0.450 85 E N 3.142 123.287 120.200 -0.091 0.000 2.417 85 E HA -0.013 4.317 4.350 -0.033 0.000 0.261 85 E C -0.231 176.273 176.600 -0.161 0.000 1.000 85 E CA 0.071 56.394 56.400 -0.129 0.000 0.919 85 E CB 0.897 30.526 29.700 -0.118 0.000 0.955 85 E HN 0.733 nan 8.360 nan 0.000 0.455 86 A N 4.988 127.652 122.820 -0.260 0.000 2.229 86 A HA 0.148 4.448 4.320 -0.033 0.000 0.211 86 A C -0.362 177.016 177.584 -0.343 0.000 1.193 86 A CA -0.172 51.649 52.037 -0.360 0.000 0.879 86 A CB 0.137 18.755 19.000 -0.638 0.000 0.911 86 A HN 0.761 nan 8.150 nan 0.000 0.492 87 W N -0.577 120.422 121.300 -0.502 0.000 3.275 87 W HA 0.488 5.128 4.660 -0.033 0.000 0.306 87 W C -1.197 175.188 176.519 -0.223 0.000 1.259 87 W CA 0.199 57.341 57.345 -0.339 0.000 1.194 87 W CB 1.063 30.283 29.460 -0.399 0.000 1.375 87 W HN 0.320 nan 8.180 nan 0.000 0.564 88 S N 3.350 118.495 115.700 -0.926 0.000 2.537 88 S HA 0.935 5.386 4.470 -0.033 0.000 0.270 88 S C -0.901 172.868 174.600 -1.385 0.000 1.142 88 S CA -0.143 57.545 58.200 -0.853 0.000 0.870 88 S CB 1.551 64.499 63.200 -0.420 0.000 1.112 88 S HN 1.498 nan 8.310 nan 0.000 0.466 89 G N 0.912 109.121 108.800 -0.985 0.000 2.559 89 G HA2 0.703 4.644 3.960 -0.033 0.000 0.291 89 G HA3 0.703 4.644 3.960 -0.033 0.000 0.291 89 G C -3.636 171.168 174.900 -0.160 0.000 1.424 89 G CA -1.149 43.591 45.100 -0.599 0.000 0.786 89 G HN 0.615 nan 8.290 nan 0.000 0.485 90 P HA 0.283 nan 4.420 nan 0.000 0.268 90 P C -0.161 177.210 177.300 0.120 0.000 1.204 90 P CA 0.009 63.122 63.100 0.022 0.000 0.768 90 P CB 1.405 33.118 31.700 0.021 0.000 0.842 91 S N 1.549 117.314 115.700 0.108 0.000 2.411 91 S HA 0.285 4.735 4.470 -0.033 0.000 0.294 91 S C 0.882 175.556 174.600 0.123 0.000 1.115 91 S CA -0.239 58.065 58.200 0.173 0.000 1.071 91 S CB -0.593 62.687 63.200 0.133 0.000 0.967 91 S HN 0.520 nan 8.310 nan 0.000 0.488 92 T N 1.417 116.048 114.554 0.128 0.000 3.085 92 T HA 0.572 4.902 4.350 -0.033 0.000 0.264 92 T C 0.729 175.455 174.700 0.044 0.000 1.019 92 T CA 0.111 62.253 62.100 0.070 0.000 0.910 92 T CB 0.288 69.192 68.868 0.060 0.000 1.059 92 T HN 0.804 nan 8.240 nan 0.000 0.542 93 G N 0.806 109.635 108.800 0.050 0.000 2.428 93 G HA2 0.400 4.340 3.960 -0.033 0.000 0.304 93 G HA3 0.400 4.340 3.960 -0.033 0.000 0.304 93 G C 0.363 175.262 174.900 -0.001 0.000 1.303 93 G CA -0.054 45.049 45.100 0.005 0.000 0.825 93 G HN 0.187 nan 8.290 nan 0.000 0.484 94 S N -1.011 114.654 115.700 -0.059 0.000 2.481 94 S HA 0.265 4.716 4.470 -0.033 0.000 0.231 94 S C 0.983 175.475 174.600 -0.181 0.000 0.996 94 S CA 1.206 59.338 58.200 -0.112 0.000 0.942 94 S CB -0.053 63.048 63.200 -0.164 0.000 0.768 94 S HN 0.710 nan 8.310 nan 0.000 0.520 95 S N -0.499 115.069 115.700 -0.220 0.000 2.599 95 S HA 0.836 5.286 4.470 -0.033 0.000 0.287 95 S C -0.142 174.108 174.600 -0.583 0.000 1.105 95 S CA -0.479 57.473 58.200 -0.414 0.000 0.899 95 S CB 2.026 65.010 63.200 -0.361 0.000 1.100 95 S HN 0.646 nan 8.310 nan 0.000 0.482 96 G N 0.155 108.201 108.800 -1.257 0.000 2.677 96 G HA2 0.648 4.588 3.960 -0.033 0.000 0.291 96 G HA3 0.648 4.588 3.960 -0.033 0.000 0.291 96 G C -1.689 172.168 174.900 -1.739 0.000 1.435 96 G CA -0.488 43.763 45.100 -1.415 0.000 0.826 96 G HN 0.607 nan 8.290 nan 0.000 0.491 97 T N -0.212 113.719 114.554 -1.040 0.000 2.916 97 T HA 0.745 5.076 4.350 -0.033 0.000 0.298 97 T C -0.483 173.956 174.700 -0.434 0.000 1.031 97 T CA -0.050 61.679 62.100 -0.618 0.000 0.993 97 T CB 1.733 70.397 68.868 -0.339 0.000 1.045 97 T HN 1.337 nan 8.240 nan 0.000 0.454 98 A N 3.333 125.910 122.820 -0.405 0.000 2.371 98 A HA 0.819 5.120 4.320 -0.033 0.000 0.311 98 A C -0.825 176.521 177.584 -0.397 0.000 1.068 98 A CA -0.884 50.647 52.037 -0.844 0.000 0.744 98 A CB 0.932 19.041 19.000 -1.485 0.000 1.239 98 A HN 0.701 nan 8.150 nan 0.000 0.435 99 N N 1.553 120.093 118.700 -0.266 0.000 2.354 99 N HA 0.771 5.491 4.740 -0.033 0.000 0.287 99 N C -1.192 174.359 175.510 0.067 0.000 1.016 99 N CA 0.044 52.998 53.050 -0.160 0.000 0.871 99 N CB 1.828 40.265 38.487 -0.084 0.000 1.299 99 N HN 0.639 nan 8.380 nan 0.000 0.482 100 F N -1.219 118.664 119.950 -0.112 0.000 2.745 100 F HA 0.597 5.104 4.527 -0.033 0.000 0.316 100 F C -0.884 174.856 175.800 -0.099 0.000 1.155 100 F CA -1.192 56.797 58.000 -0.019 0.000 0.937 100 F CB 1.331 40.369 39.000 0.064 0.000 1.361 100 F HN -0.053 nan 8.300 nan 0.000 0.472 101 K N 1.070 121.558 120.400 0.147 0.000 2.203 101 K HA 0.782 5.083 4.320 -0.033 0.000 0.251 101 K C -1.659 174.976 176.600 0.060 0.000 0.944 101 K CA -1.118 55.169 56.287 -0.000 0.000 0.829 101 K CB 2.545 35.055 32.500 0.018 0.000 1.125 101 K HN 0.530 nan 8.250 nan 0.000 0.430 102 V N 3.397 123.287 119.914 -0.040 0.000 2.443 102 V HA 0.110 4.211 4.120 -0.033 0.000 0.293 102 V C -0.047 176.045 176.094 -0.004 0.000 1.021 102 V CA -0.892 61.387 62.300 -0.035 0.000 0.848 102 V CB 1.330 33.079 31.823 -0.124 0.000 0.998 102 V HN 0.864 nan 8.190 nan 0.000 0.424 103 N N 3.051 121.764 118.700 0.023 0.000 2.235 103 N HA 0.102 4.822 4.740 -0.033 0.000 0.209 103 N C -0.103 175.449 175.510 0.070 0.000 1.122 103 N CA -0.267 52.806 53.050 0.038 0.000 0.845 103 N CB 0.459 38.963 38.487 0.029 0.000 1.004 103 N HN 0.695 nan 8.380 nan 0.000 0.499 104 K N -0.047 120.424 120.400 0.118 0.000 2.507 104 K HA 0.554 4.854 4.320 -0.033 0.000 0.251 104 K C -0.189 176.553 176.600 0.236 0.000 0.943 104 K CA -0.798 55.586 56.287 0.162 0.000 0.794 104 K CB 1.643 34.251 32.500 0.180 0.000 1.188 104 K HN 0.061 nan 8.250 nan 0.000 0.428 105 G N 1.460 110.363 108.800 0.172 0.000 2.544 105 G HA2 0.513 4.454 3.960 -0.033 0.000 0.242 105 G HA3 0.513 4.454 3.960 -0.033 0.000 0.242 105 G C 0.030 175.013 174.900 0.139 0.000 1.247 105 G CA 0.327 45.538 45.100 0.184 0.000 0.840 105 G HN 0.930 nan 8.290 nan 0.000 0.578 106 G N 0.185 109.049 108.800 0.106 0.000 2.362 106 G HA2 0.334 4.275 3.960 -0.033 0.000 0.288 106 G HA3 0.334 4.275 3.960 -0.033 0.000 0.288 106 G C -1.084 173.739 174.900 -0.129 0.000 1.305 106 G CA -1.084 43.965 45.100 -0.085 0.000 0.910 106 G HN 0.745 nan 8.290 nan 0.000 0.518 107 R N -0.622 119.719 120.500 -0.264 0.000 2.514 107 R HA 0.670 4.990 4.340 -0.033 0.000 0.301 107 R C -1.384 174.748 176.300 -0.280 0.000 0.962 107 R CA -0.556 55.470 56.100 -0.123 0.000 0.882 107 R CB 1.611 31.884 30.300 -0.046 0.000 1.143 107 R HN 0.501 nan 8.270 nan 0.000 0.452 108 Y N 0.367 120.706 120.300 0.065 0.000 2.499 108 Y HA 0.236 4.766 4.550 -0.033 0.000 0.347 108 Y C -0.012 175.919 175.900 0.052 0.000 0.987 108 Y CA -1.086 57.048 58.100 0.057 0.000 1.044 108 Y CB 1.905 40.408 38.460 0.071 0.000 1.245 108 Y HN 0.191 nan 8.280 nan 0.000 0.461 109 Q N 3.623 123.535 119.800 0.188 0.000 2.361 109 Q HA 0.217 4.537 4.340 -0.033 0.000 0.250 109 Q C -0.584 175.485 176.000 0.115 0.000 1.023 109 Q CA -0.121 55.752 55.803 0.117 0.000 0.915 109 Q CB 1.380 30.159 28.738 0.069 0.000 1.238 109 Q HN 0.581 nan 8.270 nan 0.000 0.451 110 M N 3.192 122.856 119.600 0.108 0.000 2.238 110 M HA 0.289 4.750 4.480 -0.033 0.000 0.350 110 M C -1.089 175.230 176.300 0.033 0.000 1.138 110 M CA -0.036 55.310 55.300 0.076 0.000 1.040 110 M CB 0.983 33.652 32.600 0.115 0.000 1.639 110 M HN 0.561 nan 8.290 nan 0.000 0.451 111 Q N 2.623 122.419 119.800 -0.007 0.000 2.433 111 Q HA 0.684 5.004 4.340 -0.033 0.000 0.279 111 Q C -1.430 174.515 176.000 -0.092 0.000 1.105 111 Q CA -0.997 54.782 55.803 -0.040 0.000 0.815 111 Q CB 3.167 31.878 28.738 -0.044 0.000 1.403 111 Q HN 0.595 nan 8.270 nan 0.000 0.435 112 V N 1.212 121.044 119.914 -0.136 0.000 2.384 112 V HA 0.732 4.832 4.120 -0.033 0.000 0.287 112 V C -0.759 175.174 176.094 -0.269 0.000 1.020 112 V CA -0.488 61.644 62.300 -0.280 0.000 0.850 112 V CB 1.264 32.848 31.823 -0.399 0.000 0.987 112 V HN 0.812 nan 8.190 nan 0.000 0.436 113 A N 6.159 128.819 122.820 -0.267 0.000 2.342 113 A HA 0.910 5.210 4.320 -0.033 0.000 0.323 113 A C -0.952 176.498 177.584 -0.224 0.000 1.125 113 A CA -0.593 51.326 52.037 -0.197 0.000 0.785 113 A CB 1.053 19.973 19.000 -0.134 0.000 1.221 113 A HN 0.786 nan 8.150 nan 0.000 0.463 114 L N 1.590 122.711 121.223 -0.170 0.000 2.296 114 L HA 0.509 4.830 4.340 -0.033 0.000 0.286 114 L C -0.733 176.088 176.870 -0.082 0.000 1.023 114 L CA -0.510 54.251 54.840 -0.131 0.000 0.812 114 L CB 1.458 43.458 42.059 -0.098 0.000 1.223 114 L HN 0.707 nan 8.230 nan 0.000 0.421 115 c N 2.286 120.845 118.600 -0.069 0.000 2.614 115 c HA 0.758 5.309 4.570 -0.033 0.000 0.320 115 c C -0.133 173.934 174.090 -0.038 0.000 1.200 115 c CA -0.696 55.601 56.329 -0.054 0.000 1.700 115 c CB 1.565 44.038 42.510 -0.062 0.000 2.275 115 c HN 0.956 nan 8.230 nan 0.000 0.492 116 N N -0.016 118.665 118.700 -0.032 0.000 2.972 116 N HA 0.519 5.240 4.740 -0.033 0.000 0.262 116 N C 0.187 175.682 175.510 -0.024 0.000 1.478 116 N CA -0.197 52.839 53.050 -0.024 0.000 0.841 116 N CB 0.482 38.959 38.487 -0.016 0.000 1.512 116 N HN 0.544 nan 8.380 nan 0.000 0.548 117 A N -0.618 122.190 122.820 -0.020 0.000 2.032 117 A HA -0.163 4.138 4.320 -0.033 0.000 0.221 117 A C 0.909 178.482 177.584 -0.018 0.000 1.165 117 A CA 1.891 53.916 52.037 -0.020 0.000 0.645 117 A CB -0.804 18.186 19.000 -0.016 0.000 0.807 117 A HN 0.674 nan 8.150 nan 0.000 0.453 118 D N -1.258 119.132 120.400 -0.016 0.000 2.349 118 D HA 0.363 4.983 4.640 -0.033 0.000 0.215 118 D C 0.933 177.223 176.300 -0.016 0.000 1.016 118 D CA 1.357 55.348 54.000 -0.014 0.000 0.870 118 D CB 0.445 41.239 40.800 -0.010 0.000 0.917 118 D HN 0.585 nan 8.370 nan 0.000 0.524 119 G N -1.265 107.522 108.800 -0.021 0.000 2.361 119 G HA2 0.124 4.064 3.960 -0.033 0.000 0.305 119 G HA3 0.124 4.064 3.960 -0.033 0.000 0.305 119 G C -1.405 173.477 174.900 -0.031 0.000 1.367 119 G CA -0.828 44.258 45.100 -0.024 0.000 0.951 119 G HN 0.116 nan 8.290 nan 0.000 0.615 120 c N 0.078 118.657 118.600 -0.035 0.000 2.456 120 c HA 0.899 5.449 4.570 -0.033 0.000 0.325 120 c C 0.271 174.336 174.090 -0.042 0.000 1.217 120 c CA -0.349 55.953 56.329 -0.046 0.000 1.687 120 c CB 1.221 43.699 42.510 -0.054 0.000 2.270 120 c HN 0.843 nan 8.230 nan 0.000 0.499 121 T N 2.505 117.029 114.554 -0.050 0.000 2.847 121 T HA 0.647 4.978 4.350 -0.033 0.000 0.291 121 T C -0.231 174.432 174.700 -0.060 0.000 0.998 121 T CA -0.093 61.981 62.100 -0.043 0.000 0.967 121 T CB 1.332 70.181 68.868 -0.031 0.000 0.954 121 T HN 0.892 nan 8.240 nan 0.000 0.441 122 A N 2.880 125.668 122.820 -0.053 0.000 2.312 122 A HA 0.804 5.104 4.320 -0.033 0.000 0.328 122 A C 0.712 178.266 177.584 -0.050 0.000 1.158 122 A CA -0.769 51.229 52.037 -0.065 0.000 0.821 122 A CB 0.569 19.535 19.000 -0.056 0.000 1.170 122 A HN 0.885 nan 8.150 nan 0.000 0.490 123 S N 1.789 117.452 115.700 -0.062 0.000 2.608 123 S HA 0.232 4.683 4.470 -0.033 0.000 0.261 123 S C -0.123 174.461 174.600 -0.027 0.000 1.314 123 S CA -0.514 57.663 58.200 -0.039 0.000 0.992 123 S CB 0.198 63.369 63.200 -0.047 0.000 0.935 123 S HN 0.641 nan 8.310 nan 0.000 0.564 124 D N 0.919 121.308 120.400 -0.017 0.000 2.361 124 D HA 0.452 5.072 4.640 -0.033 0.000 0.239 124 D C 0.376 176.668 176.300 -0.013 0.000 1.200 124 D CA 0.323 54.316 54.000 -0.012 0.000 0.915 124 D CB 0.517 41.311 40.800 -0.010 0.000 1.170 124 D HN 0.840 nan 8.370 nan 0.000 0.444 125 A N 0.734 123.553 122.820 -0.002 0.000 2.340 125 A HA 0.494 4.795 4.320 -0.033 0.000 0.268 125 A C 0.069 177.661 177.584 0.014 0.000 1.100 125 A CA -0.201 51.842 52.037 0.009 0.000 0.803 125 A CB 0.592 19.604 19.000 0.020 0.000 1.043 125 A HN 0.392 nan 8.150 nan 0.000 0.488 126 T N 1.637 116.208 114.554 0.028 0.000 2.812 126 T HA 0.326 4.657 4.350 -0.033 0.000 0.282 126 T C -0.301 174.446 174.700 0.078 0.000 0.990 126 T CA -0.365 61.760 62.100 0.041 0.000 0.960 126 T CB 1.108 69.994 68.868 0.030 0.000 0.948 126 T HN 0.755 nan 8.240 nan 0.000 0.438 127 E N 3.531 123.779 120.200 0.080 0.000 2.360 127 E HA 0.370 4.701 4.350 -0.033 0.000 0.269 127 E C -0.383 176.298 176.600 0.134 0.000 1.022 127 E CA -0.414 56.046 56.400 0.101 0.000 0.887 127 E CB 0.467 30.210 29.700 0.072 0.000 0.990 127 E HN 0.627 nan 8.360 nan 0.000 0.426 128 I N 0.721 121.407 120.570 0.194 0.000 2.646 128 I HA 0.524 4.674 4.170 -0.033 0.000 0.299 128 I C -1.057 175.216 176.117 0.261 0.000 1.036 128 I CA -1.178 60.270 61.300 0.246 0.000 1.074 128 I CB 1.991 40.200 38.000 0.349 0.000 1.258 128 I HN 0.126 nan 8.210 nan 0.000 0.430 129 V N 5.681 125.722 119.914 0.212 0.000 2.398 129 V HA 0.401 4.501 4.120 -0.033 0.000 0.286 129 V C -0.061 176.170 176.094 0.229 0.000 1.026 129 V CA -0.602 61.802 62.300 0.173 0.000 0.868 129 V CB 1.648 33.508 31.823 0.060 0.000 0.982 129 V HN 0.580 nan 8.190 nan 0.000 0.443 130 V N 4.745 124.810 119.914 0.252 0.000 2.304 130 V HA 0.602 4.703 4.120 -0.033 0.000 0.278 130 V C 0.564 176.714 176.094 0.095 0.000 1.018 130 V CA -0.579 61.854 62.300 0.221 0.000 0.814 130 V CB 1.339 33.340 31.823 0.298 0.000 1.021 130 V HN 0.980 nan 8.190 nan 0.000 0.440 131 A N 3.617 126.371 122.820 -0.110 0.000 2.371 131 A HA 0.648 4.948 4.320 -0.033 0.000 0.257 131 A C -0.251 177.285 177.584 -0.080 0.000 1.089 131 A CA 0.120 51.872 52.037 -0.476 0.000 0.794 131 A CB 0.630 19.061 19.000 -0.948 0.000 1.029 131 A HN 0.750 nan 8.150 nan 0.000 0.488 132 D N -0.985 119.466 120.400 0.085 0.000 2.596 132 D HA 0.399 5.019 4.640 -0.033 0.000 0.262 132 D C 0.832 177.277 176.300 0.242 0.000 1.210 132 D CA 0.442 54.558 54.000 0.194 0.000 0.873 132 D CB 1.558 42.437 40.800 0.131 0.000 1.408 132 D HN 0.449 nan 8.370 nan 0.000 0.441 133 T N -1.936 112.635 114.554 0.028 0.000 3.194 133 T HA 0.032 4.362 4.350 -0.033 0.000 0.251 133 T C 0.683 175.487 174.700 0.174 0.000 1.132 133 T CA 0.310 62.406 62.100 -0.007 0.000 1.028 133 T CB -0.174 68.637 68.868 -0.095 0.000 0.976 133 T HN 0.364 nan 8.240 nan 0.000 0.535 134 D N 0.898 121.386 120.400 0.148 0.000 2.349 134 D HA 0.175 4.796 4.640 -0.033 0.000 0.215 134 D C 1.669 178.034 176.300 0.107 0.000 1.016 134 D CA 0.515 54.594 54.000 0.132 0.000 0.870 134 D CB -0.798 40.055 40.800 0.088 0.000 0.917 134 D HN 0.533 nan 8.370 nan 0.000 0.524 135 G N 0.561 109.459 108.800 0.164 0.000 2.136 135 G HA2 -0.350 3.590 3.960 -0.033 0.000 0.242 135 G HA3 -0.350 3.590 3.960 -0.033 0.000 0.242 135 G C 1.099 175.991 174.900 -0.014 0.000 0.989 135 G CA 0.847 45.972 45.100 0.040 0.000 0.682 135 G HN 0.604 nan 8.290 nan 0.000 0.522 136 S N 0.328 116.107 115.700 0.133 0.000 2.442 136 S HA -0.133 4.317 4.470 -0.033 0.000 0.236 136 S C 1.896 176.541 174.600 0.075 0.000 1.007 136 S CA 1.623 59.869 58.200 0.078 0.000 0.965 136 S CB -0.553 62.704 63.200 0.095 0.000 0.773 136 S HN 1.065 nan 8.310 nan 0.000 0.504 137 H N 0.427 119.509 119.070 0.021 0.000 2.548 137 H HA 0.427 4.963 4.556 -0.033 0.000 0.265 137 H C 0.462 175.778 175.328 -0.020 0.000 0.969 137 H CA -0.369 55.681 56.048 0.004 0.000 1.155 137 H CB -0.394 29.384 29.762 0.027 0.000 1.394 137 H HN 0.363 nan 8.280 nan 0.000 0.570 138 L N 1.496 122.398 121.223 -0.536 0.000 2.343 138 L HA 0.554 4.874 4.340 -0.033 0.000 0.275 138 L C 0.492 177.227 176.870 -0.225 0.000 1.056 138 L CA -1.019 53.563 54.840 -0.430 0.000 0.804 138 L CB 1.558 43.311 42.059 -0.510 0.000 1.203 138 L HN 0.142 nan 8.230 nan 0.000 0.440 139 A N 3.677 126.395 122.820 -0.171 0.000 2.386 139 A HA 0.472 4.772 4.320 -0.033 0.000 0.248 139 A C -2.295 175.205 177.584 -0.140 0.000 1.082 139 A CA -1.070 50.889 52.037 -0.130 0.000 0.789 139 A CB -0.490 18.448 19.000 -0.103 0.000 1.025 139 A HN 0.428 nan 8.150 nan 0.000 0.490 140 P HA 0.162 nan 4.420 nan 0.000 0.267 140 P C -0.653 176.569 177.300 -0.130 0.000 1.205 140 P CA -0.085 62.931 63.100 -0.140 0.000 0.765 140 P CB 0.347 31.959 31.700 -0.146 0.000 0.828 141 L N 4.237 125.382 121.223 -0.131 0.000 2.356 141 L HA 0.243 4.563 4.340 -0.033 0.000 0.282 141 L C 0.398 177.217 176.870 -0.086 0.000 1.132 141 L CA 0.292 55.067 54.840 -0.108 0.000 0.923 141 L CB -0.478 41.512 42.059 -0.115 0.000 1.278 141 L HN 0.206 nan 8.230 nan 0.000 0.436 142 K N 3.991 124.341 120.400 -0.084 0.000 2.533 142 K HA 0.294 4.595 4.320 -0.033 0.000 0.207 142 K C -0.677 175.904 176.600 -0.032 0.000 1.052 142 K CA -0.427 55.822 56.287 -0.064 0.000 1.030 142 K CB 0.369 32.804 32.500 -0.108 0.000 1.522 142 K HN 0.479 nan 8.250 nan 0.000 0.543 143 E N 2.224 122.416 120.200 -0.013 0.000 2.283 143 E HA 0.302 4.633 4.350 -0.033 0.000 0.271 143 E C -2.223 174.373 176.600 -0.005 0.000 1.031 143 E CA -2.132 54.254 56.400 -0.023 0.000 0.868 143 E CB 0.775 30.449 29.700 -0.043 0.000 1.094 143 E HN 0.435 nan 8.360 nan 0.000 0.401 144 P HA 0.096 nan 4.420 nan 0.000 0.269 144 P C -0.107 177.194 177.300 0.001 0.000 1.209 144 P CA -0.038 63.060 63.100 -0.004 0.000 0.776 144 P CB 0.426 32.120 31.700 -0.010 0.000 0.876 145 L N 2.314 123.545 121.223 0.014 0.000 2.453 145 L HA 0.155 4.475 4.340 -0.033 0.000 0.272 145 L C 0.646 177.531 176.870 0.024 0.000 1.182 145 L CA 0.027 54.882 54.840 0.026 0.000 0.858 145 L CB -0.137 41.943 42.059 0.036 0.000 1.120 145 L HN 0.248 nan 8.230 nan 0.000 0.474 146 L N 2.372 123.615 121.223 0.034 0.000 2.298 146 L HA 0.456 4.776 4.340 -0.033 0.000 0.268 146 L C 0.672 177.577 176.870 0.058 0.000 1.010 146 L CA -0.703 54.157 54.840 0.035 0.000 0.812 146 L CB 1.231 43.303 42.059 0.023 0.000 1.331 146 L HN 0.730 nan 8.230 nan 0.000 0.450 147 E N -0.075 120.157 120.200 0.055 0.000 3.374 147 E HA -0.343 3.988 4.350 -0.033 0.000 0.375 147 E C 0.372 177.008 176.600 0.061 0.000 1.535 147 E CA 1.825 58.262 56.400 0.062 0.000 1.664 147 E CB -0.533 29.221 29.700 0.090 0.000 1.707 147 E HN 0.581 nan 8.360 nan 0.000 0.469 148 K N 1.349 121.795 120.400 0.076 0.000 2.410 148 K HA 0.190 4.490 4.320 -0.033 0.000 0.200 148 K C -0.113 176.540 176.600 0.089 0.000 1.023 148 K CA -0.180 56.153 56.287 0.076 0.000 1.149 148 K CB -0.002 32.550 32.500 0.087 0.000 0.859 148 K HN 0.205 nan 8.250 nan 0.000 0.514 149 N N 2.716 121.471 118.700 0.092 0.000 2.483 149 N HA 0.028 4.748 4.740 -0.033 0.000 0.264 149 N C -0.500 175.068 175.510 0.096 0.000 1.197 149 N CA 0.757 53.871 53.050 0.106 0.000 0.927 149 N CB 0.780 39.327 38.487 0.101 0.000 1.065 149 N HN 0.078 nan 8.380 nan 0.000 0.461 150 K N 2.255 122.736 120.400 0.135 0.000 2.267 150 K HA 0.459 4.760 4.320 -0.033 0.000 0.246 150 K C -2.467 174.149 176.600 0.027 0.000 0.954 150 K CA -1.731 54.588 56.287 0.053 0.000 0.824 150 K CB 1.855 34.370 32.500 0.026 0.000 1.167 150 K HN 0.323 nan 8.250 nan 0.000 0.431 151 P HA 0.082 nan 4.420 nan 0.000 0.276 151 P C -1.405 175.702 177.300 -0.322 0.000 1.235 151 P CA 0.136 63.177 63.100 -0.098 0.000 0.772 151 P CB 0.313 31.965 31.700 -0.080 0.000 0.871 152 Y N 1.008 121.319 120.300 0.018 0.000 2.499 152 Y HA 0.408 4.938 4.550 -0.033 0.000 0.347 152 Y C 0.817 176.729 175.900 0.021 0.000 0.987 152 Y CA -0.768 57.343 58.100 0.019 0.000 1.044 152 Y CB 2.498 40.970 38.460 0.020 0.000 1.245 152 Y HN 0.147 nan 8.280 nan 0.000 0.461 153 K N 2.284 122.785 120.400 0.169 0.000 2.253 153 K HA 0.230 4.531 4.320 -0.033 0.000 0.277 153 K C -0.688 175.981 176.600 0.115 0.000 1.053 153 K CA -0.836 55.517 56.287 0.109 0.000 0.892 153 K CB 0.825 33.367 32.500 0.069 0.000 1.102 153 K HN 0.457 nan 8.250 nan 0.000 0.469 154 Q N 3.155 123.010 119.800 0.091 0.000 2.736 154 Q HA -0.045 4.276 4.340 -0.033 0.000 0.234 154 Q C 0.022 176.064 176.000 0.069 0.000 1.354 154 Q CA 0.287 56.137 55.803 0.078 0.000 0.891 154 Q CB -0.475 28.301 28.738 0.063 0.000 1.665 154 Q HN 0.547 nan 8.270 nan 0.000 0.563 155 N N -1.618 117.126 118.700 0.072 0.000 2.177 155 N HA -0.063 4.658 4.740 -0.033 0.000 0.218 155 N C 0.771 176.315 175.510 0.056 0.000 1.182 155 N CA 0.214 53.300 53.050 0.060 0.000 0.882 155 N CB 0.148 38.668 38.487 0.055 0.000 1.052 155 N HN 0.127 nan 8.380 nan 0.000 0.519 156 S N -0.855 114.880 115.700 0.059 0.000 2.470 156 S HA 0.238 4.688 4.470 -0.033 0.000 0.225 156 S C 1.629 176.261 174.600 0.052 0.000 1.006 156 S CA 0.603 58.834 58.200 0.052 0.000 0.934 156 S CB -0.680 62.549 63.200 0.049 0.000 0.778 156 S HN 0.578 nan 8.310 nan 0.000 0.517 157 G N 0.887 109.723 108.800 0.060 0.000 2.159 157 G HA2 -0.200 3.741 3.960 -0.033 0.000 0.256 157 G HA3 -0.200 3.741 3.960 -0.033 0.000 0.256 157 G C -0.061 174.886 174.900 0.078 0.000 0.977 157 G CA 0.292 45.432 45.100 0.067 0.000 0.652 157 G HN 0.503 nan 8.290 nan 0.000 0.531 158 K N 0.214 120.658 120.400 0.073 0.000 2.156 158 K HA 0.650 4.950 4.320 -0.033 0.000 0.250 158 K C 0.553 177.205 176.600 0.087 0.000 0.955 158 K CA -0.816 55.516 56.287 0.075 0.000 0.855 158 K CB 2.247 34.783 32.500 0.060 0.000 1.101 158 K HN 0.074 nan 8.250 nan 0.000 0.434 159 V N 1.854 121.812 119.914 0.073 0.000 2.637 159 V HA 0.094 4.195 4.120 -0.033 0.000 0.296 159 V C 0.075 176.231 176.094 0.104 0.000 1.046 159 V CA -0.319 62.017 62.300 0.060 0.000 1.066 159 V CB 1.104 32.854 31.823 -0.122 0.000 0.968 159 V HN 0.373 nan 8.190 nan 0.000 0.483 160 V N 4.559 124.554 119.914 0.134 0.000 2.385 160 V HA 0.669 4.769 4.120 -0.033 0.000 0.277 160 V C 0.438 176.615 176.094 0.138 0.000 1.012 160 V CA -0.162 62.205 62.300 0.111 0.000 0.832 160 V CB 1.216 33.075 31.823 0.059 0.000 1.028 160 V HN 0.995 nan 8.190 nan 0.000 0.436 161 G N 1.900 110.799 108.800 0.165 0.000 2.511 161 G HA2 0.773 4.714 3.960 -0.033 0.000 0.318 161 G HA3 0.773 4.714 3.960 -0.033 0.000 0.318 161 G C -0.980 173.995 174.900 0.126 0.000 1.210 161 G CA -0.651 44.526 45.100 0.127 0.000 0.969 161 G HN 0.636 nan 8.290 nan 0.000 0.484 162 S N -1.321 114.408 115.700 0.047 0.000 2.547 162 S HA 0.577 5.027 4.470 -0.033 0.000 0.270 162 S C -1.884 172.714 174.600 -0.002 0.000 1.150 162 S CA -0.585 57.670 58.200 0.093 0.000 0.850 162 S CB 0.968 64.195 63.200 0.045 0.000 1.118 162 S HN 0.420 nan 8.310 nan 0.000 0.461 163 Y N 2.050 122.342 120.300 -0.013 0.000 2.334 163 Y HA 0.594 5.124 4.550 -0.032 0.000 0.328 163 Y C -0.266 175.479 175.900 -0.257 0.000 1.130 163 Y CA -0.456 57.586 58.100 -0.098 0.000 1.163 163 Y CB 1.086 39.511 38.460 -0.059 0.000 1.207 163 Y HN 0.599 nan 8.280 nan 0.000 0.471 164 F N 4.403 124.205 119.950 -0.246 0.000 2.458 164 F HA 0.631 5.139 4.527 -0.032 0.000 0.336 164 F C -0.841 174.610 175.800 -0.582 0.000 1.114 164 F CA -1.238 56.561 58.000 -0.335 0.000 0.987 164 F CB 0.851 39.782 39.000 -0.115 0.000 1.130 164 F HN 0.239 nan 8.300 nan 0.000 0.458 165 V N 3.635 122.759 119.914 -1.318 0.000 2.427 165 V HA 0.401 4.501 4.120 -0.033 0.000 0.286 165 V C 1.038 176.257 176.094 -1.459 0.000 1.034 165 V CA -0.426 60.936 62.300 -1.563 0.000 0.893 165 V CB 1.557 32.111 31.823 -2.115 0.000 0.982 165 V HN 1.032 nan 8.190 nan 0.000 0.452 166 E N 3.649 123.238 120.200 -1.018 0.000 2.097 166 E HA -0.222 4.108 4.350 -0.033 0.000 0.196 166 E C 1.411 177.920 176.600 -0.152 0.000 1.000 166 E CA 2.521 58.729 56.400 -0.321 0.000 0.804 166 E CB -0.088 29.639 29.700 0.045 0.000 0.740 166 E HN 1.010 nan 8.360 nan 0.000 0.454 167 W N -0.711 120.543 121.300 -0.077 0.000 3.180 167 W HA 0.389 5.029 4.660 -0.033 0.000 0.254 167 W C 1.452 177.921 176.519 -0.082 0.000 1.318 167 W CA 0.097 57.471 57.345 0.049 0.000 1.608 167 W CB -0.528 28.979 29.460 0.078 0.000 1.124 167 W HN -0.029 nan 8.180 nan 0.000 0.694 168 G N 1.530 109.953 108.800 -0.628 0.000 2.679 168 G HA2 -0.122 3.818 3.960 -0.033 0.000 0.212 168 G HA3 -0.122 3.818 3.960 -0.033 0.000 0.212 168 G C 1.221 175.934 174.900 -0.313 0.000 1.137 168 G CA 1.178 45.941 45.100 -0.561 0.000 0.787 168 G HN 0.474 nan 8.290 nan 0.000 0.534 169 V N -3.109 116.628 119.914 -0.295 0.000 3.461 169 V HA 0.202 4.303 4.120 -0.033 0.000 0.267 169 V C 1.660 177.596 176.094 -0.263 0.000 1.186 169 V CA 0.197 62.338 62.300 -0.266 0.000 1.154 169 V CB -0.998 30.627 31.823 -0.330 0.000 0.802 169 V HN 0.244 nan 8.190 nan 0.000 0.474 170 Y N 2.148 122.449 120.300 0.002 0.000 2.858 170 Y HA 0.582 5.112 4.550 -0.033 0.000 0.196 170 Y C 2.688 178.582 175.900 -0.010 0.000 0.925 170 Y CA 1.077 59.197 58.100 0.033 0.000 1.172 170 Y CB -1.147 37.354 38.460 0.068 0.000 1.050 170 Y HN 0.068 nan 8.280 nan 0.000 0.460 171 G N 0.122 109.012 108.800 0.150 0.000 2.469 171 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.219 171 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.219 171 G C 1.546 176.371 174.900 -0.125 0.000 1.150 171 G CA 1.088 46.225 45.100 0.060 0.000 0.763 171 G HN 0.303 nan 8.290 nan 0.000 0.561 172 R N -0.408 119.796 120.500 -0.495 0.000 2.235 172 R HA 0.007 4.328 4.340 -0.033 0.000 0.213 172 R C 1.228 177.496 176.300 -0.053 0.000 1.059 172 R CA 0.486 56.280 56.100 -0.510 0.000 0.997 172 R CB -0.211 29.670 30.300 -0.699 0.000 0.884 172 R HN 0.368 nan 8.270 nan 0.000 0.462 173 N N -0.314 118.371 118.700 -0.024 0.000 2.710 173 N HA -0.257 4.464 4.740 -0.033 0.000 0.249 173 N C -1.393 174.142 175.510 0.042 0.000 1.059 173 N CA 0.487 53.551 53.050 0.023 0.000 0.720 173 N CB -1.060 37.468 38.487 0.067 0.000 0.983 173 N HN 0.219 nan 8.380 nan 0.000 0.544 174 F N 0.917 120.788 119.950 -0.131 0.000 2.332 174 F HA 0.427 4.935 4.527 -0.032 0.000 0.368 174 F C 0.732 176.535 175.800 0.005 0.000 1.110 174 F CA -0.106 57.842 58.000 -0.086 0.000 1.087 174 F CB 0.497 39.397 39.000 -0.167 0.000 1.235 174 F HN 0.132 nan 8.300 nan 0.000 0.470 175 T N 1.209 115.672 114.554 -0.152 0.000 2.936 175 T HA 0.318 4.649 4.350 -0.033 0.000 0.282 175 T C 1.101 175.782 174.700 -0.032 0.000 1.003 175 T CA -0.768 61.355 62.100 0.039 0.000 1.005 175 T CB 1.498 70.320 68.868 -0.077 0.000 1.097 175 T HN 0.231 nan 8.240 nan 0.000 0.532 176 V N 1.796 121.635 119.914 -0.125 0.000 2.469 176 V HA -0.172 3.929 4.120 -0.033 0.000 0.251 176 V C 2.531 178.485 176.094 -0.234 0.000 1.064 176 V CA 2.267 64.362 62.300 -0.342 0.000 1.066 176 V CB -0.969 30.603 31.823 -0.418 0.000 0.667 176 V HN 1.036 nan 8.190 nan 0.000 0.461 177 D N 0.029 120.308 120.400 -0.201 0.000 2.350 177 D HA -0.191 4.429 4.640 -0.033 0.000 0.216 177 D C 1.650 177.833 176.300 -0.194 0.000 0.968 177 D CA 0.751 54.649 54.000 -0.169 0.000 0.894 177 D CB -0.153 40.562 40.800 -0.141 0.000 0.909 177 D HN 0.421 nan 8.370 nan 0.000 0.520 178 K N 0.173 120.378 120.400 -0.325 0.000 2.393 178 K HA 0.204 4.504 4.320 -0.033 0.000 0.193 178 K C 0.810 177.269 176.600 -0.235 0.000 1.026 178 K CA -0.154 55.869 56.287 -0.439 0.000 1.064 178 K CB 0.697 32.577 32.500 -1.033 0.000 0.833 178 K HN 0.185 nan 8.250 nan 0.000 0.521 179 I N 4.079 124.599 120.570 -0.084 0.000 2.556 179 I HA 0.010 4.160 4.170 -0.033 0.000 0.284 179 I C -1.833 174.310 176.117 0.043 0.000 1.114 179 I CA -1.802 59.566 61.300 0.114 0.000 1.418 179 I CB 0.593 38.617 38.000 0.039 0.000 1.394 179 I HN -0.142 nan 8.210 nan 0.000 0.552 180 P HA 0.106 nan 4.420 nan 0.000 0.226 180 P C 0.539 177.827 177.300 -0.021 0.000 1.783 180 P CA -0.087 63.037 63.100 0.041 0.000 0.980 180 P CB 0.433 32.180 31.700 0.078 0.000 1.967 181 A N 2.798 125.561 122.820 -0.095 0.000 1.978 181 A HA -0.237 4.064 4.320 -0.033 0.000 0.220 181 A C 2.203 179.538 177.584 -0.415 0.000 1.170 181 A CA 1.595 53.475 52.037 -0.260 0.000 0.636 181 A CB -0.896 17.900 19.000 -0.340 0.000 0.810 181 A HN 0.506 nan 8.150 nan 0.000 0.448 182 Q N -0.930 118.672 119.800 -0.331 0.000 2.364 182 Q HA -0.116 4.205 4.340 -0.033 0.000 0.209 182 Q C 0.341 176.313 176.000 -0.047 0.000 0.977 182 Q CA 1.369 57.061 55.803 -0.185 0.000 0.885 182 Q CB -0.399 28.369 28.738 0.050 0.000 0.941 182 Q HN 0.501 nan 8.270 nan 0.000 0.464 183 N N 0.406 119.096 118.700 -0.016 0.000 2.313 183 N HA 0.286 5.007 4.740 -0.033 0.000 0.207 183 N C -0.736 174.780 175.510 0.010 0.000 1.141 183 N CA 0.246 53.324 53.050 0.047 0.000 0.830 183 N CB 0.445 38.986 38.487 0.089 0.000 1.008 183 N HN 0.231 nan 8.380 nan 0.000 0.481 184 L N -1.004 120.205 121.223 -0.023 0.000 2.354 184 L HA 0.389 4.710 4.340 -0.033 0.000 0.264 184 L C 1.362 178.234 176.870 0.003 0.000 1.008 184 L CA -0.493 54.346 54.840 -0.001 0.000 0.819 184 L CB 2.158 44.207 42.059 -0.018 0.000 1.339 184 L HN -0.055 nan 8.230 nan 0.000 0.420 185 T N -3.922 110.674 114.554 0.069 0.000 3.034 185 T HA 0.166 4.496 4.350 -0.033 0.000 0.248 185 T C 0.322 174.987 174.700 -0.059 0.000 1.040 185 T CA 0.400 62.535 62.100 0.058 0.000 1.107 185 T CB 0.001 68.987 68.868 0.196 0.000 0.932 185 T HN 0.499 nan 8.240 nan 0.000 0.474 186 H N 0.063 119.137 119.070 0.006 0.000 2.667 186 H HA 0.703 5.239 4.556 -0.033 0.000 0.353 186 H C -1.620 173.681 175.328 -0.046 0.000 1.072 186 H CA -0.928 55.123 56.048 0.005 0.000 1.214 186 H CB 1.895 31.676 29.762 0.032 0.000 1.600 186 H HN 0.151 nan 8.280 nan 0.000 0.527 187 L N 4.278 125.525 121.223 0.039 0.000 2.342 187 L HA 0.486 4.806 4.340 -0.033 0.000 0.276 187 L C -1.770 175.098 176.870 -0.003 0.000 0.997 187 L CA -0.454 54.384 54.840 -0.004 0.000 0.838 187 L CB 0.599 42.651 42.059 -0.013 0.000 1.224 187 L HN 0.497 nan 8.230 nan 0.000 0.416 188 L N 5.312 126.439 121.223 -0.161 0.000 2.309 188 L HA 0.427 4.748 4.340 -0.033 0.000 0.282 188 L C -1.033 175.835 176.870 -0.004 0.000 1.036 188 L CA -0.343 54.365 54.840 -0.220 0.000 0.806 188 L CB 1.371 42.865 42.059 -0.941 0.000 1.220 188 L HN 0.524 nan 8.230 nan 0.000 0.429 189 Y N 1.795 122.130 120.300 0.058 0.000 2.385 189 Y HA 0.651 5.181 4.550 -0.032 0.000 0.341 189 Y C 0.407 176.345 175.900 0.062 0.000 0.965 189 Y CA -0.727 57.468 58.100 0.159 0.000 1.180 189 Y CB 1.244 39.908 38.460 0.340 0.000 1.139 189 Y HN 0.574 nan 8.280 nan 0.000 0.502 190 G N 5.946 114.436 108.800 -0.517 0.000 2.368 190 G HA2 0.560 4.500 3.960 -0.033 0.000 0.320 190 G HA3 0.560 4.500 3.960 -0.033 0.000 0.320 190 G C -1.746 172.787 174.900 -0.612 0.000 1.158 190 G CA -0.292 44.146 45.100 -1.103 0.000 0.912 190 G HN 0.480 nan 8.290 nan 0.000 0.456 191 F N 0.688 120.791 119.950 0.255 0.000 2.631 191 F HA 0.471 4.978 4.527 -0.033 0.000 0.308 191 F C -0.447 175.558 175.800 0.342 0.000 1.097 191 F CA -0.955 57.249 58.000 0.340 0.000 0.952 191 F CB 2.132 41.358 39.000 0.377 0.000 1.307 191 F HN 0.192 nan 8.300 nan 0.000 0.450 192 I N 5.018 125.857 120.570 0.450 0.000 2.312 192 I HA 0.317 4.468 4.170 -0.033 0.000 0.291 192 I C -2.181 174.003 176.117 0.112 0.000 1.031 192 I CA -2.395 59.030 61.300 0.209 0.000 1.293 192 I CB 0.458 38.414 38.000 -0.073 0.000 1.403 192 I HN 0.192 nan 8.210 nan 0.000 0.484 193 P HA 0.377 nan 4.420 nan 0.000 0.282 193 P C -0.662 176.537 177.300 -0.167 0.000 1.259 193 P CA -0.419 62.614 63.100 -0.111 0.000 0.826 193 P CB 1.480 33.038 31.700 -0.236 0.000 1.064 194 I N 1.375 121.798 120.570 -0.246 0.000 2.339 194 I HA 0.194 4.344 4.170 -0.033 0.000 0.290 194 I C 0.609 176.525 176.117 -0.334 0.000 0.994 194 I CA -0.791 60.351 61.300 -0.263 0.000 1.191 194 I CB 0.841 38.599 38.000 -0.403 0.000 1.343 194 I HN 0.265 nan 8.210 nan 0.000 0.458 195 c N 5.042 123.473 118.600 -0.283 0.000 2.597 195 c HA 0.498 5.048 4.570 -0.033 0.000 0.412 195 c C 0.940 174.753 174.090 -0.463 0.000 1.348 195 c CA 0.246 56.390 56.329 -0.308 0.000 1.769 195 c CB -1.017 41.374 42.510 -0.198 0.000 2.641 195 c HN 1.027 nan 8.230 nan 0.000 0.612 196 G N 2.138 110.687 108.800 -0.418 0.000 2.378 196 G HA2 0.514 4.455 3.960 -0.033 0.000 0.302 196 G HA3 0.514 4.455 3.960 -0.033 0.000 0.302 196 G C -0.416 174.290 174.900 -0.323 0.000 1.669 196 G CA 0.022 44.850 45.100 -0.453 0.000 0.920 196 G HN 1.049 nan 8.290 nan 0.000 0.697 197 G N 0.236 108.915 108.800 -0.202 0.000 3.365 197 G HA2 0.464 4.405 3.960 -0.033 0.000 0.185 197 G HA3 0.464 4.405 3.960 -0.033 0.000 0.185 197 G C 0.126 175.181 174.900 0.257 0.000 1.565 197 G CA -0.551 44.544 45.100 -0.009 0.000 0.984 197 G HN 0.703 nan 8.290 nan 0.000 0.604 198 N N 0.848 119.709 118.700 0.269 0.000 2.357 198 N HA 0.252 4.972 4.740 -0.033 0.000 0.257 198 N C 1.277 176.799 175.510 0.021 0.000 1.250 198 N CA 1.364 54.479 53.050 0.108 0.000 0.862 198 N CB 0.839 39.352 38.487 0.042 0.000 1.066 198 N HN 1.060 nan 8.380 nan 0.000 0.468 199 G N 1.374 110.179 108.800 0.007 0.000 2.212 199 G HA2 -0.294 3.646 3.960 -0.033 0.000 0.266 199 G HA3 -0.294 3.646 3.960 -0.033 0.000 0.266 199 G C 0.850 175.759 174.900 0.015 0.000 0.978 199 G CA 0.530 45.647 45.100 0.028 0.000 0.632 199 G HN 0.574 nan 8.290 nan 0.000 0.537 200 I N -0.620 119.903 120.570 -0.079 0.000 3.300 200 I HA 0.209 4.359 4.170 -0.033 0.000 0.279 200 I C 1.190 177.269 176.117 -0.063 0.000 1.172 200 I CA 0.374 61.547 61.300 -0.212 0.000 1.431 200 I CB 0.179 37.900 38.000 -0.466 0.000 1.240 200 I HN 0.051 nan 8.210 nan 0.000 0.453 201 N N 0.775 119.489 118.700 0.023 0.000 2.497 201 N HA 0.074 4.794 4.740 -0.033 0.000 0.284 201 N C -0.055 175.548 175.510 0.155 0.000 1.459 201 N CA 0.074 53.160 53.050 0.060 0.000 0.899 201 N CB 0.562 39.045 38.487 -0.007 0.000 1.316 201 N HN 0.105 nan 8.380 nan 0.000 0.500 202 D N 0.223 120.651 120.400 0.047 0.000 2.221 202 D HA -0.076 4.544 4.640 -0.033 0.000 0.204 202 D C 1.440 177.696 176.300 -0.073 0.000 0.982 202 D CA 1.104 55.055 54.000 -0.082 0.000 0.857 202 D CB 0.177 40.919 40.800 -0.096 0.000 0.934 202 D HN 0.092 nan 8.370 nan 0.000 0.475 203 S N 0.167 115.836 115.700 -0.052 0.000 2.465 203 S HA -0.054 4.397 4.470 -0.033 0.000 0.241 203 S C 2.008 176.592 174.600 -0.026 0.000 1.000 203 S CA 0.274 58.427 58.200 -0.079 0.000 0.964 203 S CB -0.043 63.064 63.200 -0.156 0.000 0.763 203 S HN 0.321 nan 8.310 nan 0.000 0.512 204 L N 0.718 121.967 121.223 0.043 0.000 2.291 204 L HA 0.004 4.325 4.340 -0.033 0.000 0.214 204 L C 2.035 178.965 176.870 0.099 0.000 1.120 204 L CA 0.884 55.788 54.840 0.107 0.000 0.799 204 L CB -0.289 41.900 42.059 0.218 0.000 0.925 204 L HN 0.232 nan 8.230 nan 0.000 0.446 205 K N -0.188 120.217 120.400 0.009 0.000 2.442 205 K HA -0.133 4.167 4.320 -0.033 0.000 0.198 205 K C 1.591 178.173 176.600 -0.030 0.000 1.044 205 K CA 0.607 56.852 56.287 -0.071 0.000 0.948 205 K CB 0.072 32.416 32.500 -0.259 0.000 0.762 205 K HN 0.207 nan 8.250 nan 0.000 0.472 206 E N 0.379 120.573 120.200 -0.009 0.000 2.427 206 E HA -0.029 4.301 4.350 -0.033 0.000 0.196 206 E C 0.346 176.958 176.600 0.021 0.000 1.028 206 E CA 0.602 57.007 56.400 0.008 0.000 0.864 206 E CB 0.258 29.974 29.700 0.027 0.000 0.813 206 E HN 0.234 nan 8.360 nan 0.000 0.514 207 I N 1.941 122.526 120.570 0.024 0.000 2.355 207 I HA 0.155 4.306 4.170 -0.033 0.000 0.288 207 I C 0.664 176.793 176.117 0.020 0.000 0.999 207 I CA -0.633 60.675 61.300 0.013 0.000 1.163 207 I CB 1.128 39.126 38.000 -0.003 0.000 1.316 207 I HN -0.192 nan 8.210 nan 0.000 0.454 208 E N 4.230 124.435 120.200 0.008 0.000 2.558 208 E HA 0.024 4.354 4.350 -0.033 0.000 0.255 208 E C 1.258 177.866 176.600 0.012 0.000 0.968 208 E CA 1.263 57.669 56.400 0.011 0.000 0.939 208 E CB 0.658 30.358 29.700 0.001 0.000 0.921 208 E HN 0.961 nan 8.360 nan 0.000 0.477 209 G N 3.488 112.309 108.800 0.036 0.000 2.245 209 G HA2 -0.399 3.542 3.960 -0.033 0.000 0.264 209 G HA3 -0.399 3.542 3.960 -0.033 0.000 0.264 209 G C 1.170 176.111 174.900 0.068 0.000 0.985 209 G CA 0.925 46.049 45.100 0.041 0.000 0.625 209 G HN 0.568 nan 8.290 nan 0.000 0.536 210 S N -0.700 115.051 115.700 0.085 0.000 2.355 210 S HA 0.026 4.476 4.470 -0.033 0.000 0.222 210 S C 1.982 176.738 174.600 0.260 0.000 1.031 210 S CA 1.848 60.134 58.200 0.143 0.000 0.993 210 S CB -0.305 62.967 63.200 0.120 0.000 0.859 210 S HN 0.867 nan 8.310 nan 0.000 0.453 211 F N 2.074 122.064 119.950 0.066 0.000 2.134 211 F HA -0.127 4.381 4.527 -0.033 0.000 0.299 211 F C 2.238 178.058 175.800 0.032 0.000 1.097 211 F CA 1.950 59.967 58.000 0.028 0.000 1.264 211 F CB -0.542 38.453 39.000 -0.009 0.000 1.001 211 F HN 0.248 nan 8.300 nan 0.000 0.479 212 Q N 0.688 120.583 119.800 0.159 0.000 2.084 212 Q HA -0.120 4.200 4.340 -0.033 0.000 0.202 212 Q C 2.473 178.469 176.000 -0.007 0.000 0.978 212 Q CA 1.838 57.672 55.803 0.052 0.000 0.844 212 Q CB -0.908 27.892 28.738 0.103 0.000 0.898 212 Q HN 0.506 nan 8.270 nan 0.000 0.426 213 A N 0.624 123.478 122.820 0.057 0.000 1.892 213 A HA -0.211 4.089 4.320 -0.033 0.000 0.218 213 A C 2.060 179.701 177.584 0.094 0.000 1.188 213 A CA 1.629 53.718 52.037 0.087 0.000 0.631 213 A CB -0.840 18.218 19.000 0.098 0.000 0.822 213 A HN 0.375 nan 8.150 nan 0.000 0.447 214 L N -0.473 120.789 121.223 0.065 0.000 2.083 214 L HA -0.173 4.148 4.340 -0.033 0.000 0.209 214 L C 2.417 179.176 176.870 -0.186 0.000 1.083 214 L CA 2.109 56.886 54.840 -0.105 0.000 0.752 214 L CB -0.588 41.266 42.059 -0.342 0.000 0.899 214 L HN 0.395 nan 8.230 nan 0.000 0.433 215 Q N -0.443 119.184 119.800 -0.288 0.000 2.170 215 Q HA -0.229 4.092 4.340 -0.033 0.000 0.203 215 Q C 2.354 178.294 176.000 -0.100 0.000 0.976 215 Q CA 1.572 57.226 55.803 -0.247 0.000 0.858 215 Q CB -0.542 28.017 28.738 -0.298 0.000 0.907 215 Q HN 0.566 nan 8.270 nan 0.000 0.433 216 R N 0.327 120.800 120.500 -0.045 0.000 2.066 216 R HA -0.075 4.245 4.340 -0.033 0.000 0.232 216 R C 2.469 178.794 176.300 0.042 0.000 1.131 216 R CA 1.427 57.532 56.100 0.009 0.000 0.955 216 R CB -0.185 30.133 30.300 0.030 0.000 0.851 216 R HN 0.179 nan 8.270 nan 0.000 0.432 217 S N -0.500 115.235 115.700 0.058 0.000 2.382 217 S HA -0.136 4.314 4.470 -0.033 0.000 0.228 217 S C 1.518 176.181 174.600 0.105 0.000 1.027 217 S CA 1.342 59.610 58.200 0.112 0.000 0.991 217 S CB -0.179 63.093 63.200 0.121 0.000 0.823 217 S HN 0.606 nan 8.310 nan 0.000 0.469 218 c N 2.079 120.693 118.600 0.024 0.000 2.625 218 c HA 0.352 4.903 4.570 -0.033 0.000 0.285 218 c C 0.846 174.941 174.090 0.007 0.000 1.279 218 c CA -0.727 55.607 56.329 0.008 0.000 1.698 218 c CB -2.043 40.417 42.510 -0.084 0.000 1.821 218 c HN 0.650 nan 8.230 nan 0.000 0.600 219 Q N 0.676 120.488 119.800 0.020 0.000 2.274 219 Q HA 0.342 4.663 4.340 -0.033 0.000 0.280 219 Q C 1.298 177.316 176.000 0.030 0.000 1.047 219 Q CA 1.301 57.113 55.803 0.014 0.000 0.907 219 Q CB 0.212 28.963 28.738 0.022 0.000 1.171 219 Q HN 0.657 nan 8.270 nan 0.000 0.381 220 G N 3.610 112.420 108.800 0.018 0.000 2.184 220 G HA2 -0.340 3.600 3.960 -0.033 0.000 0.264 220 G HA3 -0.340 3.600 3.960 -0.033 0.000 0.264 220 G C 0.056 174.976 174.900 0.033 0.000 0.975 220 G CA 0.495 45.610 45.100 0.024 0.000 0.642 220 G HN 0.633 nan 8.290 nan 0.000 0.536 221 R N 0.800 121.320 120.500 0.034 0.000 2.460 221 R HA 0.512 4.833 4.340 -0.033 0.000 0.303 221 R C 0.369 176.680 176.300 0.018 0.000 0.968 221 R CA -0.674 55.455 56.100 0.049 0.000 0.889 221 R CB 0.752 31.104 30.300 0.087 0.000 1.123 221 R HN 0.401 nan 8.270 nan 0.000 0.455 222 E N 1.748 121.966 120.200 0.031 0.000 2.422 222 E HA -0.031 4.299 4.350 -0.033 0.000 0.260 222 E C -0.598 175.991 176.600 -0.018 0.000 1.108 222 E CA 0.052 56.465 56.400 0.022 0.000 0.943 222 E CB 0.574 30.307 29.700 0.055 0.000 0.961 222 E HN 0.477 nan 8.360 nan 0.000 0.443 223 D N 0.492 120.868 120.400 -0.041 0.000 2.313 223 D HA 0.104 4.724 4.640 -0.033 0.000 0.247 223 D C 0.196 176.444 176.300 -0.087 0.000 1.094 223 D CA -0.000 53.863 54.000 -0.228 0.000 0.925 223 D CB 0.487 41.057 40.800 -0.383 0.000 1.188 223 D HN 0.443 nan 8.370 nan 0.000 0.430 224 F N -1.749 118.148 119.950 -0.089 0.000 2.544 224 F HA -0.250 4.258 4.527 -0.033 0.000 0.389 224 F C 0.722 176.557 175.800 0.058 0.000 0.588 224 F CA 0.567 58.533 58.000 -0.057 0.000 1.461 224 F CB -1.403 37.567 39.000 -0.050 0.000 1.995 224 F HN 0.177 nan 8.300 nan 0.000 0.282 225 K N 1.240 121.697 120.400 0.095 0.000 2.118 225 K HA 0.645 4.945 4.320 -0.033 0.000 0.267 225 K C 0.394 177.020 176.600 0.045 0.000 0.991 225 K CA -0.407 55.944 56.287 0.106 0.000 0.916 225 K CB 2.040 34.594 32.500 0.092 0.000 1.041 225 K HN 0.041 nan 8.250 nan 0.000 0.455 226 V N -0.959 118.975 119.914 0.033 0.000 3.185 226 V HA 0.390 4.491 4.120 -0.033 0.000 0.305 226 V C 0.298 176.312 176.094 -0.132 0.000 1.090 226 V CA -0.235 62.020 62.300 -0.074 0.000 1.107 226 V CB 1.443 33.139 31.823 -0.212 0.000 1.061 226 V HN 0.794 nan 8.190 nan 0.000 0.480 227 S N 1.083 116.638 115.700 -0.242 0.000 3.121 227 S HA 0.713 5.164 4.470 -0.033 0.000 0.324 227 S C -1.095 173.306 174.600 -0.332 0.000 1.192 227 S CA -0.850 57.069 58.200 -0.468 0.000 0.937 227 S CB 1.325 64.380 63.200 -0.243 0.000 1.336 227 S HN 0.757 nan 8.310 nan 0.000 0.664 228 I N 2.093 122.514 120.570 -0.249 0.000 2.436 228 I HA 0.368 4.519 4.170 -0.033 0.000 0.289 228 I C 0.630 176.847 176.117 0.166 0.000 1.010 228 I CA -0.555 60.773 61.300 0.046 0.000 1.098 228 I CB 1.837 39.878 38.000 0.069 0.000 1.266 228 I HN 0.773 nan 8.210 nan 0.000 0.434 229 H N 3.914 123.062 119.070 0.130 0.000 2.333 229 H HA -0.017 4.519 4.556 -0.033 0.000 0.302 229 H C 0.189 175.609 175.328 0.154 0.000 1.075 229 H CA 1.480 57.606 56.048 0.129 0.000 1.348 229 H CB 0.331 30.201 29.762 0.180 0.000 1.393 229 H HN 0.485 nan 8.280 nan 0.000 0.509 230 D N -0.556 120.013 120.400 0.282 0.000 2.432 230 D HA 0.175 4.796 4.640 -0.033 0.000 0.265 230 D C -2.075 174.358 176.300 0.221 0.000 1.160 230 D CA -2.243 51.894 54.000 0.228 0.000 0.911 230 D CB 1.178 42.131 40.800 0.255 0.000 1.052 230 D HN 0.054 nan 8.370 nan 0.000 0.508 231 P HA -0.095 nan 4.420 nan 0.000 0.218 231 P C 1.280 178.677 177.300 0.161 0.000 1.148 231 P CA 0.556 63.748 63.100 0.154 0.000 0.822 231 P CB 0.076 31.899 31.700 0.204 0.000 0.784 232 F N 0.917 120.935 119.950 0.115 0.000 2.084 232 F HA -0.115 4.392 4.527 -0.033 0.000 0.296 232 F C 2.240 178.106 175.800 0.109 0.000 1.111 232 F CA 1.645 59.718 58.000 0.122 0.000 1.224 232 F CB -0.956 38.142 39.000 0.163 0.000 0.991 232 F HN -0.133 nan 8.300 nan 0.000 0.471 233 A N 0.262 123.165 122.820 0.138 0.000 1.902 233 A HA -0.021 4.280 4.320 -0.033 0.000 0.217 233 A C 2.348 179.895 177.584 -0.062 0.000 1.181 233 A CA 1.742 53.752 52.037 -0.045 0.000 0.623 233 A CB -1.544 17.516 19.000 0.100 0.000 0.818 233 A HN 0.503 nan 8.150 nan 0.000 0.443 234 A N -1.457 121.348 122.820 -0.026 0.000 1.968 234 A HA 0.259 4.559 4.320 -0.033 0.000 0.217 234 A C 1.885 179.262 177.584 -0.346 0.000 1.169 234 A CA 1.483 53.398 52.037 -0.203 0.000 0.638 234 A CB -0.199 18.511 19.000 -0.485 0.000 0.812 234 A HN 0.462 nan 8.150 nan 0.000 0.446 235 L N -3.201 117.877 121.223 -0.241 0.000 3.227 235 L HA 0.151 4.471 4.340 -0.033 0.000 0.287 235 L C 1.979 178.795 176.870 -0.090 0.000 1.161 235 L CA 0.275 55.026 54.840 -0.148 0.000 1.048 235 L CB 0.372 42.379 42.059 -0.086 0.000 1.541 235 L HN 0.279 nan 8.230 nan 0.000 0.590 236 Q N -0.331 119.353 119.800 -0.193 0.000 2.322 236 Q HA 0.104 4.424 4.340 -0.033 0.000 0.250 236 Q C 0.487 176.243 176.000 -0.407 0.000 0.853 236 Q CA -0.104 55.590 55.803 -0.182 0.000 0.951 236 Q CB 1.157 29.909 28.738 0.023 0.000 1.114 236 Q HN 0.078 nan 8.270 nan 0.000 0.523 237 K N 1.661 121.548 120.400 -0.856 0.000 2.451 237 K HA 0.248 4.548 4.320 -0.033 0.000 0.280 237 K C -0.542 175.893 176.600 -0.274 0.000 1.020 237 K CA -0.185 55.649 56.287 -0.756 0.000 1.008 237 K CB 0.602 32.593 32.500 -0.849 0.000 0.917 237 K HN 0.061 nan 8.250 nan 0.000 0.478 238 A N 4.547 127.301 122.820 -0.109 0.000 2.511 238 A HA 0.076 4.376 4.320 -0.033 0.000 0.242 238 A C -0.492 177.051 177.584 -0.069 0.000 1.069 238 A CA 0.154 52.160 52.037 -0.052 0.000 0.763 238 A CB 0.350 19.355 19.000 0.008 0.000 1.001 238 A HN 0.732 nan 8.150 nan 0.000 0.498 239 Q N 0.610 120.367 119.800 -0.071 0.000 2.501 239 Q HA 0.299 4.619 4.340 -0.033 0.000 0.288 239 Q C -0.796 175.162 176.000 -0.070 0.000 1.051 239 Q CA -0.938 54.819 55.803 -0.077 0.000 0.788 239 Q CB 1.635 30.314 28.738 -0.098 0.000 1.469 239 Q HN 0.826 nan 8.270 nan 0.000 0.416 240 K N 0.004 120.359 120.400 -0.074 0.000 2.491 240 K HA 0.101 4.402 4.320 -0.033 0.000 0.279 240 K C 0.835 177.386 176.600 -0.081 0.000 1.026 240 K CA 1.677 57.922 56.287 -0.071 0.000 1.070 240 K CB -0.264 32.190 32.500 -0.077 0.000 0.887 240 K HN 0.819 nan 8.250 nan 0.000 0.481 241 G N 1.937 110.694 108.800 -0.072 0.000 2.241 241 G HA2 -0.277 3.664 3.960 -0.033 0.000 0.244 241 G HA3 -0.277 3.664 3.960 -0.033 0.000 0.244 241 G C 0.008 174.860 174.900 -0.080 0.000 0.998 241 G CA 0.181 45.232 45.100 -0.081 0.000 0.621 241 G HN 1.003 nan 8.290 nan 0.000 0.519 242 V N -1.386 118.486 119.914 -0.071 0.000 2.502 242 V HA 0.738 4.838 4.120 -0.033 0.000 0.261 242 V C 0.751 176.816 176.094 -0.048 0.000 0.996 242 V CA 0.849 63.112 62.300 -0.061 0.000 1.095 242 V CB -0.106 31.682 31.823 -0.058 0.000 1.325 242 V HN 0.922 nan 8.190 nan 0.000 0.574 243 T N -1.763 112.768 114.554 -0.039 0.000 3.001 243 T HA 0.510 4.841 4.350 -0.033 0.000 0.251 243 T C 0.933 175.635 174.700 0.003 0.000 1.040 243 T CA 0.662 62.754 62.100 -0.014 0.000 0.985 243 T CB 0.572 69.436 68.868 -0.007 0.000 1.011 243 T HN 1.219 nan 8.240 nan 0.000 0.509 244 A N 2.621 125.423 122.820 -0.030 0.000 2.462 244 A HA 0.424 4.725 4.320 -0.033 0.000 0.243 244 A C 1.365 178.927 177.584 -0.036 0.000 1.076 244 A CA -0.357 51.657 52.037 -0.038 0.000 0.773 244 A CB -0.151 18.778 19.000 -0.119 0.000 1.010 244 A HN 0.644 nan 8.150 nan 0.000 0.493 245 W N 2.322 123.605 121.300 -0.028 0.000 2.342 245 W HA -0.191 4.449 4.660 -0.033 0.000 0.297 245 W C -0.110 176.385 176.519 -0.041 0.000 1.213 245 W CA 1.602 58.932 57.345 -0.025 0.000 1.251 245 W CB -0.686 28.762 29.460 -0.020 0.000 1.136 245 W HN 0.735 nan 8.180 nan 0.000 0.526 246 D N 0.205 119.937 120.400 -1.114 0.000 2.358 246 D HA 0.008 4.629 4.640 -0.033 0.000 0.224 246 D C -0.550 175.415 176.300 -0.559 0.000 1.123 246 D CA -0.146 53.201 54.000 -1.089 0.000 0.833 246 D CB -0.862 38.920 40.800 -1.696 0.000 0.946 246 D HN -0.166 nan 8.370 nan 0.000 0.505 247 D N 2.312 122.500 120.400 -0.353 0.000 2.346 247 D HA 0.050 4.671 4.640 -0.033 0.000 0.260 247 D C -1.103 175.039 176.300 -0.263 0.000 1.252 247 D CA -1.629 52.224 54.000 -0.245 0.000 0.895 247 D CB 1.660 42.379 40.800 -0.136 0.000 1.097 247 D HN 0.065 nan 8.370 nan 0.000 0.489 248 P HA -0.145 nan 4.420 nan 0.000 0.216 248 P C -0.251 176.801 177.300 -0.413 0.000 1.153 248 P CA 1.146 63.914 63.100 -0.553 0.000 0.848 248 P CB 0.112 31.238 31.700 -0.957 0.000 0.787 249 Y N -0.010 120.330 120.300 0.067 0.000 2.345 249 Y HA 0.448 4.978 4.550 -0.033 0.000 0.331 249 Y C 1.102 177.015 175.900 0.021 0.000 0.959 249 Y CA -1.047 57.108 58.100 0.092 0.000 1.204 249 Y CB 1.010 39.576 38.460 0.176 0.000 1.135 249 Y HN -0.188 nan 8.280 nan 0.000 0.477 250 K N 0.965 121.420 120.400 0.093 0.000 2.247 250 K HA 0.790 5.090 4.320 -0.033 0.000 0.264 250 K C 0.594 177.160 176.600 -0.056 0.000 1.034 250 K CA -0.633 55.649 56.287 -0.009 0.000 1.129 250 K CB 0.669 33.140 32.500 -0.048 0.000 1.646 250 K HN 0.721 nan 8.250 nan 0.000 0.738 251 G N 1.027 109.753 108.800 -0.123 0.000 2.575 251 G HA2 -0.308 3.632 3.960 -0.033 0.000 0.267 251 G HA3 -0.308 3.632 3.960 -0.033 0.000 0.267 251 G C 0.325 175.173 174.900 -0.086 0.000 1.264 251 G CA 0.451 45.462 45.100 -0.148 0.000 0.935 251 G HN 0.601 nan 8.290 nan 0.000 0.568 252 N N -0.542 118.151 118.700 -0.011 0.000 2.142 252 N HA -0.022 4.699 4.740 -0.033 0.000 0.186 252 N C 2.104 177.582 175.510 -0.052 0.000 1.023 252 N CA 1.821 54.896 53.050 0.042 0.000 0.852 252 N CB -0.365 38.334 38.487 0.353 0.000 0.998 252 N HN 0.394 nan 8.380 nan 0.000 0.424 253 F N 1.213 120.940 119.950 -0.372 0.000 2.186 253 F HA 0.071 4.578 4.527 -0.033 0.000 0.299 253 F C 2.527 177.942 175.800 -0.642 0.000 1.090 253 F CA 0.607 58.232 58.000 -0.624 0.000 1.307 253 F CB -1.173 37.516 39.000 -0.518 0.000 1.019 253 F HN 0.057 nan 8.300 nan 0.000 0.489 254 G N -0.894 107.834 108.800 -0.120 0.000 2.402 254 G HA2 -0.207 3.734 3.960 -0.033 0.000 0.216 254 G HA3 -0.207 3.734 3.960 -0.033 0.000 0.216 254 G C 1.559 176.326 174.900 -0.223 0.000 1.162 254 G CA 0.397 45.449 45.100 -0.081 0.000 0.777 254 G HN 0.337 nan 8.290 nan 0.000 0.539 255 Q N -0.349 119.306 119.800 -0.241 0.000 2.172 255 Q HA 0.116 4.436 4.340 -0.033 0.000 0.200 255 Q C 2.632 178.414 176.000 -0.362 0.000 0.964 255 Q CA 0.537 56.185 55.803 -0.259 0.000 0.855 255 Q CB -0.154 28.449 28.738 -0.225 0.000 0.918 255 Q HN 0.437 nan 8.270 nan 0.000 0.444 256 L N -0.119 120.782 121.223 -0.536 0.000 2.093 256 L HA -0.160 4.161 4.340 -0.033 0.000 0.208 256 L C 2.387 178.849 176.870 -0.679 0.000 1.085 256 L CA 0.882 55.334 54.840 -0.648 0.000 0.755 256 L CB -0.268 41.272 42.059 -0.865 0.000 0.904 256 L HN 0.295 nan 8.230 nan 0.000 0.435 257 M N -0.619 118.477 119.600 -0.838 0.000 2.117 257 M HA -0.190 4.270 4.480 -0.033 0.000 0.262 257 M C 2.480 178.610 176.300 -0.284 0.000 1.065 257 M CA 1.969 56.958 55.300 -0.518 0.000 1.114 257 M CB -0.486 31.901 32.600 -0.354 0.000 1.361 257 M HN 0.303 nan 8.290 nan 0.000 0.408 258 A N -0.084 122.570 122.820 -0.276 0.000 1.969 258 A HA -0.101 4.199 4.320 -0.033 0.000 0.218 258 A C 2.068 179.549 177.584 -0.173 0.000 1.169 258 A CA 1.072 52.982 52.037 -0.212 0.000 0.635 258 A CB -0.650 18.231 19.000 -0.198 0.000 0.810 258 A HN 0.416 nan 8.150 nan 0.000 0.445 259 L N -0.363 120.753 121.223 -0.179 0.000 2.093 259 L HA -0.082 4.238 4.340 -0.033 0.000 0.208 259 L C 2.205 179.049 176.870 -0.043 0.000 1.085 259 L CA 1.860 56.646 54.840 -0.090 0.000 0.755 259 L CB -0.321 41.668 42.059 -0.116 0.000 0.904 259 L HN 0.205 nan 8.230 nan 0.000 0.435 260 K N -0.881 119.465 120.400 -0.089 0.000 2.148 260 K HA -0.129 4.171 4.320 -0.033 0.000 0.204 260 K C 2.002 178.566 176.600 -0.060 0.000 1.050 260 K CA 0.896 57.157 56.287 -0.043 0.000 0.942 260 K CB 0.044 32.527 32.500 -0.029 0.000 0.724 260 K HN 0.442 nan 8.250 nan 0.000 0.446 261 Q N -0.448 119.293 119.800 -0.098 0.000 2.167 261 Q HA -0.055 4.266 4.340 -0.033 0.000 0.202 261 Q C 1.909 177.825 176.000 -0.140 0.000 0.970 261 Q CA 1.174 56.913 55.803 -0.107 0.000 0.855 261 Q CB -0.085 28.577 28.738 -0.126 0.000 0.911 261 Q HN 0.271 nan 8.270 nan 0.000 0.438 262 A N 0.241 122.950 122.820 -0.185 0.000 1.970 262 A HA -0.066 4.235 4.320 -0.033 0.000 0.216 262 A C 0.623 177.870 177.584 -0.562 0.000 1.170 262 A CA 0.687 52.513 52.037 -0.353 0.000 0.645 262 A CB 0.010 18.777 19.000 -0.388 0.000 0.816 262 A HN 0.255 nan 8.150 nan 0.000 0.447 263 H N -1.135 117.898 119.070 -0.062 0.000 2.448 263 H HA 0.226 4.762 4.556 -0.033 0.000 0.237 263 H C -2.247 173.050 175.328 -0.051 0.000 1.391 263 H CA -1.625 54.392 56.048 -0.050 0.000 1.477 263 H CB 0.747 30.479 29.762 -0.050 0.000 1.520 263 H HN 0.244 nan 8.280 nan 0.000 0.502 264 P HA -0.099 nan 4.420 nan 0.000 0.222 264 P C 0.835 178.134 177.300 -0.000 0.000 1.147 264 P CA 1.104 64.202 63.100 -0.004 0.000 0.790 264 P CB 0.575 32.262 31.700 -0.023 0.000 0.780 265 D N -1.451 118.960 120.400 0.018 0.000 2.360 265 D HA 0.059 4.679 4.640 -0.033 0.000 0.210 265 D C 0.719 177.004 176.300 -0.024 0.000 1.047 265 D CA -0.141 53.857 54.000 -0.002 0.000 0.854 265 D CB -0.077 40.730 40.800 0.011 0.000 0.936 265 D HN 0.124 nan 8.370 nan 0.000 0.514 266 L N 1.967 123.187 121.223 -0.004 0.000 2.455 266 L HA 0.066 4.387 4.340 -0.033 0.000 0.272 266 L C 0.038 176.853 176.870 -0.092 0.000 1.174 266 L CA 0.013 54.819 54.840 -0.057 0.000 0.869 266 L CB 0.406 42.443 42.059 -0.036 0.000 1.130 266 L HN -0.325 nan 8.230 nan 0.000 0.474 267 K N 7.402 127.685 120.400 -0.195 0.000 2.248 267 K HA 0.375 4.675 4.320 -0.033 0.000 0.281 267 K C -0.703 175.870 176.600 -0.046 0.000 1.054 267 K CA -0.050 56.130 56.287 -0.178 0.000 0.903 267 K CB 0.848 33.104 32.500 -0.407 0.000 1.077 267 K HN 0.606 nan 8.250 nan 0.000 0.474 268 I N 5.211 125.813 120.570 0.052 0.000 2.328 268 I HA 0.269 4.419 4.170 -0.033 0.000 0.287 268 I C -0.183 176.122 176.117 0.313 0.000 1.012 268 I CA -0.630 60.758 61.300 0.147 0.000 1.195 268 I CB 0.676 38.746 38.000 0.116 0.000 1.350 268 I HN 0.250 nan 8.210 nan 0.000 0.464 269 L N 8.434 129.832 121.223 0.291 0.000 2.329 269 L HA 0.548 4.868 4.340 -0.033 0.000 0.279 269 L C -2.389 174.585 176.870 0.173 0.000 1.014 269 L CA -2.020 52.976 54.840 0.260 0.000 0.814 269 L CB 2.031 44.227 42.059 0.229 0.000 1.257 269 L HN 0.289 nan 8.230 nan 0.000 0.424 270 P HA 0.112 nan 4.420 nan 0.000 0.281 270 P C -0.918 176.405 177.300 0.039 0.000 1.252 270 P CA -0.393 62.508 63.100 -0.332 0.000 0.778 270 P CB 1.225 32.356 31.700 -0.947 0.000 0.895 271 S N 3.495 119.338 115.700 0.239 0.000 2.437 271 S HA 0.594 5.045 4.470 -0.033 0.000 0.305 271 S C -0.022 174.894 174.600 0.527 0.000 1.109 271 S CA -0.880 57.578 58.200 0.430 0.000 1.099 271 S CB 0.459 64.043 63.200 0.638 0.000 1.004 271 S HN 0.277 nan 8.310 nan 0.000 0.475 272 I N 3.501 124.343 120.570 0.455 0.000 2.321 272 I HA 0.655 4.806 4.170 -0.033 0.000 0.291 272 I C 1.035 177.415 176.117 0.439 0.000 0.998 272 I CA 0.085 61.627 61.300 0.403 0.000 1.227 272 I CB 0.787 39.021 38.000 0.390 0.000 1.368 272 I HN 1.120 nan 8.210 nan 0.000 0.466 273 G N 4.217 113.151 108.800 0.224 0.000 2.390 273 G HA2 0.331 4.271 3.960 -0.033 0.000 0.202 273 G HA3 0.331 4.271 3.960 -0.033 0.000 0.202 273 G C 0.005 174.561 174.900 -0.572 0.000 1.210 273 G CA 0.035 45.160 45.100 0.042 0.000 1.271 273 G HN 1.465 nan 8.290 nan 0.000 0.543 274 G N -1.959 106.471 108.800 -0.617 0.000 2.710 274 G HA2 0.023 3.963 3.960 -0.033 0.000 0.668 274 G HA3 0.023 3.963 3.960 -0.033 0.000 0.668 274 G C 0.833 175.534 174.900 -0.330 0.000 1.320 274 G CA 0.509 45.048 45.100 -0.935 0.000 0.860 274 G HN 1.868 nan 8.290 nan 0.000 0.538 275 W N 0.084 121.156 121.300 -0.380 0.000 2.321 275 W HA -0.191 4.450 4.660 -0.032 0.000 0.306 275 W C 2.393 178.812 176.519 -0.165 0.000 1.217 275 W CA 3.135 60.333 57.345 -0.245 0.000 1.257 275 W CB -0.259 29.098 29.460 -0.172 0.000 1.145 275 W HN 1.012 nan 8.180 nan 0.000 0.509 276 T N -2.307 112.199 114.554 -0.080 0.000 3.069 276 T HA 0.171 4.502 4.350 -0.033 0.000 0.252 276 T C 1.198 175.822 174.700 -0.125 0.000 1.053 276 T CA -0.013 62.011 62.100 -0.127 0.000 0.964 276 T CB -0.389 68.479 68.868 -0.000 0.000 1.005 276 T HN 0.099 nan 8.240 nan 0.000 0.532 277 L N 0.770 121.900 121.223 -0.155 0.000 3.066 277 L HA 0.429 4.749 4.340 -0.033 0.000 0.265 277 L C 1.624 178.378 176.870 -0.194 0.000 1.232 277 L CA -0.172 54.569 54.840 -0.165 0.000 1.031 277 L CB 0.447 42.426 42.059 -0.133 0.000 1.379 277 L HN 0.151 nan 8.230 nan 0.000 0.563 278 S N -0.514 115.109 115.700 -0.128 0.000 2.524 278 S HA -0.049 4.402 4.470 -0.033 0.000 0.216 278 S C 1.193 175.783 174.600 -0.017 0.000 0.987 278 S CA 0.164 58.356 58.200 -0.013 0.000 0.909 278 S CB 0.089 63.347 63.200 0.097 0.000 0.781 278 S HN 0.404 nan 8.310 nan 0.000 0.521 279 D N 2.317 122.741 120.400 0.040 0.000 2.133 279 D HA -0.088 4.533 4.640 -0.033 0.000 0.195 279 D C -0.915 175.549 176.300 0.273 0.000 0.997 279 D CA 1.234 55.391 54.000 0.261 0.000 0.840 279 D CB -1.689 39.213 40.800 0.171 0.000 0.947 279 D HN 0.333 nan 8.370 nan 0.000 0.452 280 P HA -0.106 nan 4.420 nan 0.000 0.218 280 P C 1.251 178.501 177.300 -0.083 0.000 1.148 280 P CA 0.762 63.879 63.100 0.028 0.000 0.822 280 P CB -0.168 31.309 31.700 -0.373 0.000 0.784 281 F N -1.803 117.820 119.950 -0.545 0.000 2.202 281 F HA -0.110 4.397 4.527 -0.033 0.000 0.301 281 F C 1.879 177.057 175.800 -1.037 0.000 1.082 281 F CA 1.097 58.376 58.000 -1.202 0.000 1.313 281 F CB -1.583 35.929 39.000 -2.481 0.000 1.024 281 F HN -0.142 nan 8.300 nan 0.000 0.495 282 F N -1.734 118.041 119.950 -0.292 0.000 2.494 282 F HA -0.123 4.384 4.527 -0.033 0.000 0.298 282 F C 1.581 177.125 175.800 -0.427 0.000 1.106 282 F CA 0.827 58.699 58.000 -0.212 0.000 1.452 282 F CB -1.046 37.802 39.000 -0.253 0.000 1.085 282 F HN -0.088 nan 8.300 nan 0.000 0.569 283 F N -1.604 118.357 119.950 0.019 0.000 2.695 283 F HA 0.158 4.665 4.527 -0.033 0.000 0.303 283 F C 1.746 177.412 175.800 -0.223 0.000 1.091 283 F CA 0.148 58.099 58.000 -0.082 0.000 1.300 283 F CB -0.550 38.373 39.000 -0.129 0.000 1.071 283 F HN -0.120 nan 8.300 nan 0.000 0.578 284 M N -0.082 119.457 119.600 -0.103 0.000 2.682 284 M HA 0.071 4.531 4.480 -0.033 0.000 0.235 284 M C 2.132 178.403 176.300 -0.048 0.000 1.114 284 M CA 0.463 55.683 55.300 -0.133 0.000 1.053 284 M CB -0.547 31.955 32.600 -0.164 0.000 1.599 284 M HN 0.255 nan 8.290 nan 0.000 0.520 285 G N 0.034 108.824 108.800 -0.016 0.000 2.484 285 G HA2 -0.154 3.787 3.960 -0.033 0.000 0.218 285 G HA3 -0.154 3.787 3.960 -0.033 0.000 0.218 285 G C 0.326 175.220 174.900 -0.010 0.000 1.130 285 G CA 0.172 45.280 45.100 0.013 0.000 0.784 285 G HN 0.357 nan 8.290 nan 0.000 0.543 286 D N 0.219 120.594 120.400 -0.041 0.000 2.352 286 D HA 0.124 4.745 4.640 -0.033 0.000 0.245 286 D C 1.421 177.685 176.300 -0.060 0.000 1.224 286 D CA -0.298 53.671 54.000 -0.052 0.000 0.879 286 D CB 0.941 41.693 40.800 -0.081 0.000 1.057 286 D HN 0.153 nan 8.370 nan 0.000 0.491 287 K N 2.653 123.037 120.400 -0.027 0.000 2.281 287 K HA -0.103 4.197 4.320 -0.033 0.000 0.203 287 K C 1.521 178.109 176.600 -0.020 0.000 1.046 287 K CA 0.758 57.037 56.287 -0.014 0.000 0.938 287 K CB 0.228 32.729 32.500 0.001 0.000 0.737 287 K HN 0.320 nan 8.250 nan 0.000 0.458 288 V N 1.491 121.385 119.914 -0.032 0.000 2.287 288 V HA -0.279 3.822 4.120 -0.033 0.000 0.248 288 V C 2.073 178.139 176.094 -0.045 0.000 1.053 288 V CA 1.943 64.226 62.300 -0.028 0.000 1.027 288 V CB -0.354 31.452 31.823 -0.028 0.000 0.646 288 V HN 0.365 nan 8.190 nan 0.000 0.447 289 K N -0.368 119.955 120.400 -0.128 0.000 2.062 289 K HA -0.138 4.163 4.320 -0.033 0.000 0.205 289 K C 2.405 178.963 176.600 -0.071 0.000 1.051 289 K CA 1.189 57.341 56.287 -0.226 0.000 0.941 289 K CB -0.225 31.874 32.500 -0.668 0.000 0.719 289 K HN 0.271 nan 8.250 nan 0.000 0.440 290 R N 1.268 121.740 120.500 -0.047 0.000 2.081 290 R HA -0.162 4.158 4.340 -0.033 0.000 0.235 290 R C 1.470 177.851 176.300 0.135 0.000 1.131 290 R CA 1.936 58.079 56.100 0.072 0.000 0.960 290 R CB -0.039 30.287 30.300 0.043 0.000 0.856 290 R HN 0.125 nan 8.270 nan 0.000 0.436 291 D N -0.421 120.019 120.400 0.067 0.000 2.144 291 D HA -0.167 4.453 4.640 -0.033 0.000 0.199 291 D C 1.841 178.180 176.300 0.065 0.000 0.984 291 D CA 0.950 54.983 54.000 0.055 0.000 0.834 291 D CB -0.186 40.631 40.800 0.029 0.000 0.955 291 D HN 0.230 nan 8.370 nan 0.000 0.465 292 R N -0.504 120.047 120.500 0.084 0.000 2.081 292 R HA -0.141 4.179 4.340 -0.033 0.000 0.235 292 R C 2.215 178.598 176.300 0.138 0.000 1.131 292 R CA 0.812 56.972 56.100 0.101 0.000 0.960 292 R CB -0.381 29.992 30.300 0.121 0.000 0.856 292 R HN 0.161 nan 8.270 nan 0.000 0.436 293 F N 0.810 120.785 119.950 0.041 0.000 2.075 293 F HA -0.178 4.329 4.527 -0.033 0.000 0.297 293 F C 1.902 177.715 175.800 0.023 0.000 1.113 293 F CA 1.491 59.512 58.000 0.035 0.000 1.218 293 F CB -0.627 38.394 39.000 0.034 0.000 0.984 293 F HN -0.210 nan 8.300 nan 0.000 0.472 294 V N 0.823 120.647 119.914 -0.149 0.000 2.332 294 V HA -0.269 3.831 4.120 -0.033 0.000 0.248 294 V C 2.792 178.767 176.094 -0.198 0.000 1.055 294 V CA 2.030 64.177 62.300 -0.254 0.000 1.038 294 V CB -1.772 30.021 31.823 -0.049 0.000 0.651 294 V HN 0.583 nan 8.190 nan 0.000 0.450 295 G N 0.010 108.755 108.800 -0.090 0.000 2.422 295 G HA2 -0.281 3.659 3.960 -0.033 0.000 0.218 295 G HA3 -0.281 3.659 3.960 -0.033 0.000 0.218 295 G C 1.844 176.710 174.900 -0.056 0.000 1.146 295 G CA 1.352 46.419 45.100 -0.055 0.000 0.769 295 G HN 0.661 nan 8.290 nan 0.000 0.547 296 S N -0.031 115.626 115.700 -0.072 0.000 2.453 296 S HA -0.007 4.444 4.470 -0.033 0.000 0.231 296 S C 2.218 176.786 174.600 -0.053 0.000 1.005 296 S CA 1.184 59.372 58.200 -0.021 0.000 0.949 296 S CB -0.100 63.108 63.200 0.014 0.000 0.774 296 S HN 0.092 nan 8.310 nan 0.000 0.510 297 V N 2.050 121.826 119.914 -0.231 0.000 2.379 297 V HA -0.070 4.030 4.120 -0.033 0.000 0.245 297 V C 2.724 178.789 176.094 -0.049 0.000 1.044 297 V CA 1.978 64.151 62.300 -0.211 0.000 1.036 297 V CB -0.720 30.854 31.823 -0.415 0.000 0.664 297 V HN 0.563 nan 8.190 nan 0.000 0.453 298 K N 0.477 120.824 120.400 -0.089 0.000 2.026 298 K HA -0.266 4.034 4.320 -0.033 0.000 0.208 298 K C 2.249 178.841 176.600 -0.013 0.000 1.048 298 K CA 2.109 58.353 56.287 -0.072 0.000 0.929 298 K CB -0.216 32.236 32.500 -0.080 0.000 0.713 298 K HN 0.557 nan 8.250 nan 0.000 0.439 299 E N -0.377 119.838 120.200 0.025 0.000 2.077 299 E HA -0.229 4.102 4.350 -0.033 0.000 0.193 299 E C 1.885 178.550 176.600 0.108 0.000 0.989 299 E CA 1.184 57.615 56.400 0.050 0.000 0.800 299 E CB -0.213 29.531 29.700 0.072 0.000 0.746 299 E HN 0.405 nan 8.360 nan 0.000 0.452 300 F N 1.117 121.099 119.950 0.053 0.000 2.134 300 F HA -0.144 4.364 4.527 -0.033 0.000 0.299 300 F C 1.944 177.843 175.800 0.166 0.000 1.097 300 F CA 1.308 59.420 58.000 0.187 0.000 1.264 300 F CB -0.001 39.101 39.000 0.170 0.000 1.001 300 F HN 0.007 nan 8.300 nan 0.000 0.479 301 L N -0.392 120.959 121.223 0.214 0.000 2.156 301 L HA -0.178 4.143 4.340 -0.033 0.000 0.208 301 L C 2.312 179.185 176.870 0.005 0.000 1.095 301 L CA 1.032 55.936 54.840 0.107 0.000 0.770 301 L CB -0.708 41.359 42.059 0.012 0.000 0.914 301 L HN 0.203 nan 8.230 nan 0.000 0.439 302 Q N -0.805 118.970 119.800 -0.042 0.000 2.230 302 Q HA -0.124 4.196 4.340 -0.033 0.000 0.202 302 Q C 2.080 177.984 176.000 -0.160 0.000 0.963 302 Q CA 1.671 57.431 55.803 -0.072 0.000 0.866 302 Q CB -0.046 28.653 28.738 -0.066 0.000 0.931 302 Q HN 0.450 nan 8.270 nan 0.000 0.452 303 T N -0.552 113.836 114.554 -0.276 0.000 2.851 303 T HA -0.078 4.252 4.350 -0.033 0.000 0.262 303 T C -0.155 174.066 174.700 -0.798 0.000 1.043 303 T CA 0.740 62.477 62.100 -0.606 0.000 1.140 303 T CB -0.030 68.357 68.868 -0.801 0.000 0.872 303 T HN 0.307 nan 8.240 nan 0.000 0.446 304 W N 2.304 123.463 121.300 -0.235 0.000 2.351 304 W HA 0.470 5.110 4.660 -0.032 0.000 0.320 304 W C 0.824 177.149 176.519 -0.323 0.000 0.947 304 W CA -1.006 56.153 57.345 -0.309 0.000 1.565 304 W CB 0.443 29.604 29.460 -0.497 0.000 1.409 304 W HN -0.019 nan 8.180 nan 0.000 0.399 305 K N 1.117 121.515 120.400 -0.003 0.000 2.439 305 K HA -0.114 4.187 4.320 -0.033 0.000 0.197 305 K C 1.526 178.132 176.600 0.010 0.000 1.041 305 K CA 0.962 57.265 56.287 0.027 0.000 0.970 305 K CB -0.120 32.409 32.500 0.048 0.000 0.773 305 K HN 0.544 nan 8.250 nan 0.000 0.479 306 F N -0.504 119.397 119.950 -0.082 0.000 2.502 306 F HA 0.127 4.634 4.527 -0.033 0.000 0.298 306 F C 0.359 176.050 175.800 -0.182 0.000 1.111 306 F CA -0.335 57.550 58.000 -0.191 0.000 1.445 306 F CB -0.501 38.293 39.000 -0.343 0.000 1.081 306 F HN -0.289 nan 8.300 nan 0.000 0.558 307 F N 2.124 121.706 119.950 -0.614 0.000 2.399 307 F HA 0.224 4.732 4.527 -0.033 0.000 0.342 307 F C 0.976 176.760 175.800 -0.026 0.000 1.106 307 F CA -0.886 56.901 58.000 -0.356 0.000 1.196 307 F CB 0.436 39.205 39.000 -0.384 0.000 1.163 307 F HN -0.012 nan 8.300 nan 0.000 0.547 308 D N 1.799 122.355 120.400 0.259 0.000 2.501 308 D HA 0.359 4.979 4.640 -0.033 0.000 0.226 308 D C 0.851 177.342 176.300 0.318 0.000 1.198 308 D CA 0.365 54.456 54.000 0.151 0.000 0.830 308 D CB 0.593 41.416 40.800 0.038 0.000 1.014 308 D HN 0.733 nan 8.370 nan 0.000 0.496 309 G N -0.370 108.685 108.800 0.424 0.000 2.334 309 G HA2 0.182 4.122 3.960 -0.033 0.000 0.249 309 G HA3 0.182 4.122 3.960 -0.033 0.000 0.249 309 G C -1.889 173.117 174.900 0.177 0.000 1.327 309 G CA -0.155 45.151 45.100 0.344 0.000 0.979 309 G HN 0.180 nan 8.290 nan 0.000 0.471 310 V N 0.271 120.276 119.914 0.151 0.000 2.969 310 V HA 0.680 4.780 4.120 -0.033 0.000 0.304 310 V C -1.908 174.290 176.094 0.173 0.000 1.192 310 V CA -0.170 62.194 62.300 0.106 0.000 0.962 310 V CB 2.055 33.907 31.823 0.050 0.000 1.045 310 V HN 1.127 nan 8.190 nan 0.000 0.428 311 D N 5.334 125.861 120.400 0.212 0.000 2.256 311 D HA 0.498 5.118 4.640 -0.033 0.000 0.240 311 D C -0.752 175.738 176.300 0.317 0.000 1.062 311 D CA -0.387 53.792 54.000 0.299 0.000 0.832 311 D CB 1.278 42.298 40.800 0.366 0.000 1.135 311 D HN 0.398 nan 8.370 nan 0.000 0.484 312 I N 3.607 124.346 120.570 0.282 0.000 2.307 312 I HA 0.187 4.337 4.170 -0.033 0.000 0.289 312 I C -0.158 176.111 176.117 0.254 0.000 1.021 312 I CA -0.471 60.975 61.300 0.244 0.000 1.224 312 I CB 1.142 39.195 38.000 0.089 0.000 1.376 312 I HN 0.453 nan 8.210 nan 0.000 0.470 313 D N 7.460 128.035 120.400 0.291 0.000 2.590 313 D HA 0.046 4.666 4.640 -0.033 0.000 0.280 313 D C -0.743 175.652 176.300 0.158 0.000 1.197 313 D CA -0.363 53.791 54.000 0.255 0.000 0.967 313 D CB 0.283 41.287 40.800 0.339 0.000 0.987 313 D HN 0.322 nan 8.370 nan 0.000 0.508 314 W N 3.267 124.430 121.300 -0.229 0.000 2.387 314 W HA 0.338 4.979 4.660 -0.033 0.000 0.310 314 W C -0.709 175.656 176.519 -0.257 0.000 1.181 314 W CA -0.951 56.151 57.345 -0.406 0.000 1.333 314 W CB 0.212 29.183 29.460 -0.813 0.000 1.286 314 W HN 0.204 nan 8.180 nan 0.000 0.455 315 E N 6.893 127.095 120.200 0.004 0.000 2.121 315 E HA 0.341 4.671 4.350 -0.033 0.000 0.255 315 E C -1.386 174.902 176.600 -0.521 0.000 0.906 315 E CA -0.336 55.570 56.400 -0.823 0.000 0.745 315 E CB 0.718 29.846 29.700 -0.954 0.000 1.155 315 E HN 0.164 nan 8.360 nan 0.000 0.424 316 F N 1.080 121.138 119.950 0.180 0.000 2.654 316 F HA 0.333 4.841 4.527 -0.033 0.000 0.308 316 F C -2.485 172.988 175.800 -0.545 0.000 1.108 316 F CA -2.914 54.938 58.000 -0.246 0.000 0.957 316 F CB 1.200 40.110 39.000 -0.150 0.000 1.309 316 F HN 0.127 nan 8.300 nan 0.000 0.446 317 P HA 0.195 nan 4.420 nan 0.000 0.260 317 P C 0.677 177.831 177.300 -0.244 0.000 1.185 317 P CA 1.508 64.016 63.100 -0.987 0.000 0.763 317 P CB 0.325 31.328 31.700 -1.161 0.000 0.776 318 G N 2.192 111.019 108.800 0.045 0.000 2.213 318 G HA2 0.078 4.018 3.960 -0.033 0.000 0.226 318 G HA3 0.078 4.018 3.960 -0.033 0.000 0.226 318 G C 0.522 175.510 174.900 0.148 0.000 0.992 318 G CA 0.065 45.208 45.100 0.072 0.000 0.632 318 G HN 0.998 nan 8.290 nan 0.000 0.511 319 G N 0.001 108.991 108.800 0.316 0.000 2.545 319 G HA2 0.261 4.201 3.960 -0.033 0.000 0.216 319 G HA3 0.261 4.201 3.960 -0.033 0.000 0.216 319 G C 0.392 175.423 174.900 0.218 0.000 1.314 319 G CA 0.667 45.874 45.100 0.177 0.000 0.906 319 G HN 1.493 nan 8.290 nan 0.000 0.563 320 K N -1.493 118.971 120.400 0.107 0.000 3.281 320 K HA -0.156 4.145 4.320 -0.033 0.000 0.295 320 K C 1.149 177.924 176.600 0.293 0.000 1.233 320 K CA 1.508 57.888 56.287 0.155 0.000 0.866 320 K CB -1.723 30.850 32.500 0.121 0.000 1.265 320 K HN 1.643 nan 8.250 nan 0.000 0.482 321 G N 0.041 108.898 108.800 0.096 0.000 2.773 321 G HA2 0.543 4.483 3.960 -0.033 0.000 0.186 321 G HA3 0.543 4.483 3.960 -0.033 0.000 0.186 321 G C 1.087 175.523 174.900 -0.773 0.000 1.411 321 G CA 0.077 44.962 45.100 -0.357 0.000 1.054 321 G HN 0.168 nan 8.290 nan 0.000 0.579 322 A N -0.755 121.231 122.820 -1.391 0.000 1.969 322 A HA 0.046 4.346 4.320 -0.033 0.000 0.218 322 A C 1.398 178.749 177.584 -0.387 0.000 1.169 322 A CA 1.019 52.464 52.037 -0.987 0.000 0.635 322 A CB -0.380 17.913 19.000 -1.177 0.000 0.810 322 A HN 0.417 nan 8.150 nan 0.000 0.445 323 N N 0.220 118.715 118.700 -0.341 0.000 2.439 323 N HA 0.234 4.955 4.740 -0.033 0.000 0.249 323 N C -2.194 173.189 175.510 -0.211 0.000 1.003 323 N CA -1.995 50.917 53.050 -0.230 0.000 0.942 323 N CB 1.523 39.872 38.487 -0.230 0.000 1.115 323 N HN 0.047 nan 8.380 nan 0.000 0.505 324 P HA 0.024 nan 4.420 nan 0.000 0.234 324 P C -0.029 177.199 177.300 -0.119 0.000 1.167 324 P CA 0.716 63.755 63.100 -0.102 0.000 0.763 324 P CB 0.508 32.178 31.700 -0.050 0.000 0.835 325 N N -0.608 118.002 118.700 -0.150 0.000 2.205 325 N HA 0.155 4.876 4.740 -0.033 0.000 0.201 325 N C 0.460 175.837 175.510 -0.221 0.000 1.128 325 N CA 0.152 53.116 53.050 -0.142 0.000 0.867 325 N CB 0.857 39.287 38.487 -0.095 0.000 0.996 325 N HN 0.260 nan 8.380 nan 0.000 0.503 326 L N -0.111 120.890 121.223 -0.371 0.000 2.330 326 L HA 0.728 5.048 4.340 -0.033 0.000 0.271 326 L C 0.321 176.794 176.870 -0.662 0.000 1.013 326 L CA -0.754 53.695 54.840 -0.651 0.000 0.816 326 L CB 2.071 43.461 42.059 -1.115 0.000 1.287 326 L HN 0.047 nan 8.230 nan 0.000 0.435 327 G N 0.742 109.233 108.800 -0.515 0.000 2.801 327 G HA2 0.231 4.171 3.960 -0.033 0.000 0.648 327 G HA3 0.231 4.171 3.960 -0.033 0.000 0.648 327 G C -1.333 173.571 174.900 0.007 0.000 1.415 327 G CA -0.201 44.848 45.100 -0.085 0.000 0.887 327 G HN 0.698 nan 8.290 nan 0.000 0.627 328 S N 2.703 118.471 115.700 0.114 0.000 2.541 328 S HA 0.850 5.300 4.470 -0.033 0.000 0.271 328 S C -2.038 172.595 174.600 0.055 0.000 1.133 328 S CA -0.821 57.415 58.200 0.060 0.000 0.876 328 S CB 2.228 65.466 63.200 0.062 0.000 1.105 328 S HN 0.291 nan 8.310 nan 0.000 0.470 329 P HA -0.049 nan 4.420 nan 0.000 0.225 329 P C 0.967 178.271 177.300 0.007 0.000 1.148 329 P CA 0.795 63.897 63.100 0.003 0.000 0.779 329 P CB 0.056 31.754 31.700 -0.004 0.000 0.780 330 Q N -0.313 119.506 119.800 0.031 0.000 2.451 330 Q HA -0.087 4.233 4.340 -0.033 0.000 0.206 330 Q C 0.945 176.985 176.000 0.066 0.000 0.947 330 Q CA 0.524 56.351 55.803 0.039 0.000 0.937 330 Q CB -0.278 28.488 28.738 0.046 0.000 1.025 330 Q HN 0.108 nan 8.270 nan 0.000 0.511 331 D N 0.237 120.684 120.400 0.079 0.000 2.144 331 D HA -0.130 4.490 4.640 -0.033 0.000 0.199 331 D C 1.680 177.962 176.300 -0.031 0.000 0.984 331 D CA 1.429 55.489 54.000 0.100 0.000 0.834 331 D CB -0.441 40.392 40.800 0.054 0.000 0.955 331 D HN 0.491 nan 8.370 nan 0.000 0.465 332 G N 0.706 109.439 108.800 -0.112 0.000 2.440 332 G HA2 -0.314 3.627 3.960 -0.033 0.000 0.218 332 G HA3 -0.314 3.627 3.960 -0.033 0.000 0.218 332 G C 1.450 176.328 174.900 -0.036 0.000 1.154 332 G CA 0.883 45.886 45.100 -0.163 0.000 0.767 332 G HN 0.349 nan 8.290 nan 0.000 0.552 333 E N -0.110 120.091 120.200 0.003 0.000 2.051 333 E HA -0.140 4.190 4.350 -0.033 0.000 0.192 333 E C 2.525 179.176 176.600 0.084 0.000 0.991 333 E CA 1.545 57.965 56.400 0.032 0.000 0.799 333 E CB -0.217 29.499 29.700 0.026 0.000 0.748 333 E HN 0.354 nan 8.360 nan 0.000 0.449 334 T N 0.075 114.708 114.554 0.132 0.000 2.759 334 T HA -0.205 4.126 4.350 -0.033 0.000 0.269 334 T C 1.443 176.295 174.700 0.254 0.000 1.042 334 T CA 1.481 63.694 62.100 0.189 0.000 1.140 334 T CB -0.480 68.550 68.868 0.271 0.000 0.864 334 T HN 0.351 nan 8.240 nan 0.000 0.455 335 Y N 1.535 121.923 120.300 0.147 0.000 2.200 335 Y HA -0.098 4.433 4.550 -0.032 0.000 0.290 335 Y C 2.258 178.176 175.900 0.031 0.000 1.137 335 Y CA 0.676 58.843 58.100 0.111 0.000 1.163 335 Y CB -0.476 37.906 38.460 -0.130 0.000 0.988 335 Y HN -0.025 nan 8.280 nan 0.000 0.518 336 V N 0.308 120.330 119.914 0.180 0.000 2.427 336 V HA -0.295 3.805 4.120 -0.033 0.000 0.248 336 V C 2.403 178.513 176.094 0.026 0.000 1.051 336 V CA 1.866 64.216 62.300 0.084 0.000 1.048 336 V CB -0.708 31.151 31.823 0.059 0.000 0.666 336 V HN 0.419 nan 8.190 nan 0.000 0.456 337 L N -0.790 120.458 121.223 0.043 0.000 2.017 337 L HA -0.184 4.137 4.340 -0.033 0.000 0.208 337 L C 2.456 179.340 176.870 0.023 0.000 1.073 337 L CA 1.341 56.201 54.840 0.033 0.000 0.745 337 L CB -0.612 41.473 42.059 0.044 0.000 0.894 337 L HN 0.336 nan 8.230 nan 0.000 0.432 338 L N -0.681 120.557 121.223 0.025 0.000 2.012 338 L HA -0.250 4.070 4.340 -0.033 0.000 0.210 338 L C 2.509 179.369 176.870 -0.016 0.000 1.073 338 L CA 1.910 56.768 54.840 0.030 0.000 0.748 338 L CB -0.414 41.667 42.059 0.036 0.000 0.891 338 L HN 0.170 nan 8.230 nan 0.000 0.431 339 M N -0.236 119.299 119.600 -0.110 0.000 2.086 339 M HA -0.215 4.245 4.480 -0.033 0.000 0.261 339 M C 2.306 178.587 176.300 -0.032 0.000 1.067 339 M CA 2.071 57.308 55.300 -0.104 0.000 1.116 339 M CB -1.215 31.301 32.600 -0.140 0.000 1.348 339 M HN 0.415 nan 8.290 nan 0.000 0.407 340 K N 0.845 121.235 120.400 -0.017 0.000 2.097 340 K HA -0.181 4.119 4.320 -0.033 0.000 0.206 340 K C 1.599 178.201 176.600 0.003 0.000 1.049 340 K CA 1.730 58.016 56.287 -0.001 0.000 0.933 340 K CB -0.050 32.454 32.500 0.006 0.000 0.717 340 K HN 0.396 nan 8.250 nan 0.000 0.442 341 E N 0.734 120.939 120.200 0.009 0.000 2.107 341 E HA -0.107 4.224 4.350 -0.033 0.000 0.191 341 E C 2.122 178.724 176.600 0.003 0.000 0.982 341 E CA 0.932 57.339 56.400 0.011 0.000 0.809 341 E CB -0.040 29.676 29.700 0.026 0.000 0.756 341 E HN 0.285 nan 8.360 nan 0.000 0.459 342 L N 0.610 121.837 121.223 0.007 0.000 2.017 342 L HA -0.199 4.122 4.340 -0.033 0.000 0.208 342 L C 2.687 179.550 176.870 -0.012 0.000 1.073 342 L CA 1.181 56.017 54.840 -0.007 0.000 0.745 342 L CB -0.288 41.778 42.059 0.012 0.000 0.894 342 L HN 0.045 nan 8.230 nan 0.000 0.432 343 R N 0.532 121.031 120.500 -0.002 0.000 2.091 343 R HA -0.171 4.150 4.340 -0.033 0.000 0.238 343 R C 2.213 178.513 176.300 0.000 0.000 1.136 343 R CA 1.704 57.806 56.100 0.004 0.000 0.959 343 R CB -0.539 29.764 30.300 0.006 0.000 0.856 343 R HN 0.333 nan 8.270 nan 0.000 0.437 344 A N 0.696 123.515 122.820 -0.003 0.000 1.902 344 A HA -0.171 4.129 4.320 -0.033 0.000 0.217 344 A C 2.223 179.797 177.584 -0.016 0.000 1.181 344 A CA 1.663 53.697 52.037 -0.004 0.000 0.623 344 A CB -0.648 18.350 19.000 -0.002 0.000 0.818 344 A HN 0.509 nan 8.150 nan 0.000 0.443 345 M N -0.272 119.310 119.600 -0.030 0.000 2.175 345 M HA -0.048 4.412 4.480 -0.033 0.000 0.264 345 M C 1.847 178.100 176.300 -0.080 0.000 1.063 345 M CA 1.662 56.929 55.300 -0.054 0.000 1.119 345 M CB -0.728 31.830 32.600 -0.070 0.000 1.377 345 M HN 0.429 nan 8.290 nan 0.000 0.415 346 L N -0.099 121.082 121.223 -0.070 0.000 2.109 346 L HA -0.193 4.128 4.340 -0.033 0.000 0.207 346 L C 1.970 178.832 176.870 -0.013 0.000 1.086 346 L CA 0.888 55.674 54.840 -0.090 0.000 0.760 346 L CB -0.813 41.236 42.059 -0.016 0.000 0.910 346 L HN 0.213 nan 8.230 nan 0.000 0.437 347 D N -0.379 120.028 120.400 0.011 0.000 2.144 347 D HA -0.217 4.403 4.640 -0.033 0.000 0.199 347 D C 2.132 178.448 176.300 0.026 0.000 0.984 347 D CA 1.021 55.042 54.000 0.035 0.000 0.834 347 D CB 0.034 40.849 40.800 0.025 0.000 0.955 347 D HN 0.197 nan 8.370 nan 0.000 0.465 348 Q N 0.268 120.067 119.800 -0.001 0.000 2.079 348 Q HA -0.075 4.246 4.340 -0.033 0.000 0.200 348 Q C 1.976 177.973 176.000 -0.007 0.000 0.974 348 Q CA 0.746 56.547 55.803 -0.004 0.000 0.840 348 Q CB -0.484 28.245 28.738 -0.016 0.000 0.898 348 Q HN 0.192 nan 8.270 nan 0.000 0.430 349 L N 0.049 121.241 121.223 -0.053 0.000 2.046 349 L HA -0.122 4.199 4.340 -0.033 0.000 0.208 349 L C 2.336 179.250 176.870 0.074 0.000 1.077 349 L CA 2.283 57.074 54.840 -0.081 0.000 0.747 349 L CB -1.287 40.569 42.059 -0.337 0.000 0.896 349 L HN 0.348 nan 8.230 nan 0.000 0.432 350 S N -1.065 114.728 115.700 0.155 0.000 2.359 350 S HA -0.165 4.285 4.470 -0.033 0.000 0.224 350 S C 2.034 176.720 174.600 0.143 0.000 1.035 350 S CA 1.965 60.329 58.200 0.274 0.000 1.018 350 S CB -0.626 62.710 63.200 0.227 0.000 0.876 350 S HN 0.458 nan 8.310 nan 0.000 0.448 351 V N -0.602 119.363 119.914 0.086 0.000 2.871 351 V HA 0.106 4.206 4.120 -0.033 0.000 0.256 351 V C 1.938 178.063 176.094 0.052 0.000 1.082 351 V CA 1.655 63.989 62.300 0.058 0.000 1.105 351 V CB -0.971 30.876 31.823 0.039 0.000 0.713 351 V HN 0.445 nan 8.190 nan 0.000 0.473 352 E N 1.686 121.918 120.200 0.054 0.000 2.107 352 E HA -0.104 4.226 4.350 -0.033 0.000 0.191 352 E C 2.222 178.857 176.600 0.058 0.000 0.982 352 E CA 1.791 58.218 56.400 0.044 0.000 0.809 352 E CB -0.151 29.567 29.700 0.029 0.000 0.756 352 E HN 0.880 nan 8.360 nan 0.000 0.459 353 T N -3.924 110.687 114.554 0.094 0.000 3.022 353 T HA 0.301 4.631 4.350 -0.033 0.000 0.250 353 T C 1.566 176.308 174.700 0.070 0.000 1.060 353 T CA 0.314 62.472 62.100 0.097 0.000 1.013 353 T CB 0.866 69.834 68.868 0.167 0.000 0.982 353 T HN 0.249 nan 8.240 nan 0.000 0.508 354 G N 1.781 110.619 108.800 0.064 0.000 2.184 354 G HA2 -0.274 3.667 3.960 -0.033 0.000 0.264 354 G HA3 -0.274 3.667 3.960 -0.033 0.000 0.264 354 G C 0.180 175.090 174.900 0.017 0.000 0.975 354 G CA 0.096 45.218 45.100 0.037 0.000 0.642 354 G HN 0.683 nan 8.290 nan 0.000 0.536 355 R N -0.144 120.367 120.500 0.018 0.000 2.573 355 R HA 0.593 4.913 4.340 -0.033 0.000 0.272 355 R C -0.155 176.091 176.300 -0.091 0.000 1.009 355 R CA -0.787 55.256 56.100 -0.094 0.000 1.059 355 R CB 0.653 30.797 30.300 -0.261 0.000 1.112 355 R HN -0.073 nan 8.270 nan 0.000 0.517 356 K N 2.134 122.439 120.400 -0.158 0.000 2.211 356 K HA 0.252 4.553 4.320 -0.033 0.000 0.275 356 K C -1.012 175.467 176.600 -0.201 0.000 1.024 356 K CA -0.230 56.010 56.287 -0.079 0.000 0.887 356 K CB 0.962 33.440 32.500 -0.037 0.000 1.084 356 K HN 0.432 nan 8.250 nan 0.000 0.463 357 Y N 0.723 121.048 120.300 0.042 0.000 2.409 357 Y HA 0.259 4.789 4.550 -0.033 0.000 0.339 357 Y C 0.596 176.534 175.900 0.062 0.000 1.033 357 Y CA -0.514 57.618 58.100 0.053 0.000 1.094 357 Y CB 1.781 40.267 38.460 0.044 0.000 1.210 357 Y HN 0.453 nan 8.280 nan 0.000 0.456 358 E N 2.501 122.851 120.200 0.249 0.000 2.207 358 E HA 0.493 4.823 4.350 -0.033 0.000 0.270 358 E C -1.670 175.041 176.600 0.186 0.000 0.927 358 E CA -1.186 55.333 56.400 0.197 0.000 0.799 358 E CB 2.571 32.422 29.700 0.252 0.000 1.172 358 E HN 0.334 nan 8.360 nan 0.000 0.404 359 L N 2.152 123.449 121.223 0.123 0.000 2.343 359 L HA 0.413 4.733 4.340 -0.033 0.000 0.278 359 L C -0.627 176.291 176.870 0.079 0.000 0.996 359 L CA 0.017 54.917 54.840 0.100 0.000 0.831 359 L CB 1.446 43.538 42.059 0.056 0.000 1.232 359 L HN 0.681 nan 8.230 nan 0.000 0.413 360 T N 0.827 115.461 114.554 0.132 0.000 2.888 360 T HA 0.856 5.187 4.350 -0.033 0.000 0.288 360 T C -0.540 174.258 174.700 0.163 0.000 1.063 360 T CA -0.743 61.414 62.100 0.096 0.000 1.010 360 T CB 1.717 70.681 68.868 0.160 0.000 1.214 360 T HN 0.638 nan 8.240 nan 0.000 0.533 361 S N -0.642 115.147 115.700 0.149 0.000 2.543 361 S HA 0.665 5.115 4.470 -0.033 0.000 0.271 361 S C -1.172 173.604 174.600 0.294 0.000 1.148 361 S CA -0.506 57.850 58.200 0.259 0.000 0.914 361 S CB 1.061 64.431 63.200 0.283 0.000 1.096 361 S HN 1.321 nan 8.310 nan 0.000 0.471 362 A N 4.554 127.592 122.820 0.363 0.000 2.274 362 A HA 0.771 5.071 4.320 -0.033 0.000 0.309 362 A C 0.013 177.740 177.584 0.239 0.000 1.226 362 A CA -0.691 51.533 52.037 0.312 0.000 0.853 362 A CB -0.219 18.982 19.000 0.334 0.000 1.146 362 A HN 1.071 nan 8.150 nan 0.000 0.518 363 I N -0.085 120.588 120.570 0.171 0.000 3.002 363 I HA 0.704 4.854 4.170 -0.033 0.000 0.310 363 I C 0.111 176.290 176.117 0.102 0.000 1.087 363 I CA -0.789 60.595 61.300 0.139 0.000 1.017 363 I CB 1.996 40.003 38.000 0.012 0.000 1.226 363 I HN 0.465 nan 8.210 nan 0.000 0.443 364 S N 2.034 117.783 115.700 0.082 0.000 2.572 364 S HA 0.435 4.886 4.470 -0.033 0.000 0.279 364 S C 0.818 175.357 174.600 -0.103 0.000 1.341 364 S CA 0.249 58.374 58.200 -0.124 0.000 1.043 364 S CB 1.092 63.945 63.200 -0.578 0.000 0.887 364 S HN 0.870 nan 8.310 nan 0.000 0.516 365 A N 3.727 126.507 122.820 -0.066 0.000 2.348 365 A HA 0.462 4.762 4.320 -0.033 0.000 0.224 365 A C 0.962 178.595 177.584 0.081 0.000 1.227 365 A CA 0.167 52.235 52.037 0.052 0.000 0.885 365 A CB -0.483 18.635 19.000 0.197 0.000 0.933 365 A HN 0.943 nan 8.150 nan 0.000 0.506 366 G N -0.401 108.375 108.800 -0.041 0.000 2.353 366 G HA2 0.341 4.281 3.960 -0.033 0.000 0.284 366 G HA3 0.341 4.281 3.960 -0.033 0.000 0.284 366 G C 0.621 175.540 174.900 0.032 0.000 1.172 366 G CA -0.299 44.804 45.100 0.006 0.000 0.854 366 G HN 0.320 nan 8.290 nan 0.000 0.485 367 K N 1.251 121.706 120.400 0.093 0.000 2.280 367 K HA -0.137 4.164 4.320 -0.033 0.000 0.202 367 K C 1.792 178.398 176.600 0.011 0.000 1.047 367 K CA 1.713 58.018 56.287 0.029 0.000 0.942 367 K CB 0.096 32.599 32.500 0.006 0.000 0.739 367 K HN 0.679 nan 8.250 nan 0.000 0.457 368 D N 0.636 121.057 120.400 0.035 0.000 2.144 368 D HA -0.189 4.431 4.640 -0.033 0.000 0.200 368 D C 1.289 177.554 176.300 -0.058 0.000 0.978 368 D CA 1.267 55.265 54.000 -0.003 0.000 0.833 368 D CB -0.160 40.657 40.800 0.028 0.000 0.961 368 D HN 0.243 nan 8.370 nan 0.000 0.470 369 K N 0.044 120.380 120.400 -0.108 0.000 2.137 369 K HA 0.149 4.449 4.320 -0.033 0.000 0.202 369 K C 2.473 179.005 176.600 -0.113 0.000 1.052 369 K CA 0.241 56.425 56.287 -0.172 0.000 0.961 369 K CB 0.163 32.453 32.500 -0.351 0.000 0.741 369 K HN 0.140 nan 8.250 nan 0.000 0.452 370 I N 1.925 122.470 120.570 -0.042 0.000 2.208 370 I HA -0.281 3.869 4.170 -0.033 0.000 0.245 370 I C 1.343 177.485 176.117 0.042 0.000 1.097 370 I CA 1.227 62.576 61.300 0.083 0.000 1.363 370 I CB -0.284 37.751 38.000 0.058 0.000 1.051 370 I HN 0.104 nan 8.210 nan 0.000 0.413 371 D N 0.980 121.370 120.400 -0.015 0.000 2.384 371 D HA -0.137 4.484 4.640 -0.033 0.000 0.222 371 D C 1.818 178.064 176.300 -0.089 0.000 0.976 371 D CA 0.977 54.953 54.000 -0.039 0.000 0.915 371 D CB -0.128 40.651 40.800 -0.034 0.000 0.896 371 D HN 0.383 nan 8.370 nan 0.000 0.523 372 K N -0.294 120.026 120.400 -0.133 0.000 2.426 372 K HA 0.116 4.416 4.320 -0.033 0.000 0.193 372 K C 0.065 176.504 176.600 -0.268 0.000 1.028 372 K CA 0.120 56.303 56.287 -0.174 0.000 1.047 372 K CB 1.229 33.623 32.500 -0.177 0.000 0.821 372 K HN -0.080 nan 8.250 nan 0.000 0.513 373 V N 0.735 120.428 119.914 -0.369 0.000 2.735 373 V HA 0.378 4.478 4.120 -0.033 0.000 0.310 373 V C -0.570 175.235 176.094 -0.481 0.000 1.061 373 V CA -1.227 60.719 62.300 -0.590 0.000 0.913 373 V CB 1.699 32.765 31.823 -1.262 0.000 1.005 373 V HN 0.023 nan 8.190 nan 0.000 0.428 374 A N 2.882 125.497 122.820 -0.341 0.000 3.004 374 A HA 0.389 4.690 4.320 -0.033 0.000 0.286 374 A C 0.399 177.892 177.584 -0.153 0.000 1.632 374 A CA -0.111 51.820 52.037 -0.176 0.000 1.339 374 A CB -0.678 18.270 19.000 -0.087 0.000 1.136 374 A HN 0.830 nan 8.150 nan 0.000 0.577 375 Y N 1.402 121.685 120.300 -0.028 0.000 2.403 375 Y HA -0.234 4.297 4.550 -0.033 0.000 0.291 375 Y C 2.384 178.292 175.900 0.013 0.000 1.143 375 Y CA 1.694 59.797 58.100 0.004 0.000 1.257 375 Y CB -0.217 38.230 38.460 -0.021 0.000 0.984 375 Y HN 0.799 nan 8.280 nan 0.000 0.550 376 N N -0.357 118.421 118.700 0.130 0.000 2.364 376 N HA -0.114 4.606 4.740 -0.033 0.000 0.183 376 N C 1.519 177.063 175.510 0.058 0.000 1.022 376 N CA 1.472 54.570 53.050 0.080 0.000 0.883 376 N CB -0.693 37.823 38.487 0.049 0.000 0.965 376 N HN 0.291 nan 8.380 nan 0.000 0.438 377 V N 1.037 120.980 119.914 0.049 0.000 2.492 377 V HA 0.126 4.226 4.120 -0.033 0.000 0.241 377 V C 2.730 178.856 176.094 0.055 0.000 1.041 377 V CA 1.181 63.503 62.300 0.036 0.000 1.057 377 V CB -0.728 31.105 31.823 0.017 0.000 0.711 377 V HN 0.397 nan 8.190 nan 0.000 0.468 378 A N 0.913 123.782 122.820 0.083 0.000 1.972 378 A HA -0.294 4.006 4.320 -0.033 0.000 0.219 378 A C 2.197 179.851 177.584 0.117 0.000 1.169 378 A CA 1.989 54.098 52.037 0.120 0.000 0.635 378 A CB -0.583 18.559 19.000 0.236 0.000 0.810 378 A HN 0.773 nan 8.150 nan 0.000 0.446 379 Q N -0.247 119.629 119.800 0.127 0.000 2.248 379 Q HA -0.223 4.098 4.340 -0.033 0.000 0.208 379 Q C 1.101 177.121 176.000 0.032 0.000 0.984 379 Q CA 1.622 57.472 55.803 0.078 0.000 0.875 379 Q CB -0.605 28.170 28.738 0.062 0.000 0.910 379 Q HN 0.569 nan 8.270 nan 0.000 0.433 380 N N 0.423 119.142 118.700 0.031 0.000 2.453 380 N HA -0.043 4.677 4.740 -0.033 0.000 0.183 380 N C 0.848 176.363 175.510 0.008 0.000 1.041 380 N CA 1.195 54.254 53.050 0.014 0.000 0.900 380 N CB 0.096 38.593 38.487 0.016 0.000 0.961 380 N HN 0.281 nan 8.380 nan 0.000 0.443 381 S N -0.207 115.501 115.700 0.014 0.000 2.524 381 S HA 0.283 4.733 4.470 -0.033 0.000 0.215 381 S C 0.655 175.254 174.600 -0.003 0.000 0.986 381 S CA -0.045 58.158 58.200 0.005 0.000 0.911 381 S CB 0.581 63.783 63.200 0.004 0.000 0.805 381 S HN 0.189 nan 8.310 nan 0.000 0.501 382 M N 1.095 120.689 119.600 -0.010 0.000 2.436 382 M HA 0.378 4.838 4.480 -0.033 0.000 0.331 382 M C 0.044 176.278 176.300 -0.110 0.000 1.135 382 M CA -0.495 54.784 55.300 -0.036 0.000 0.987 382 M CB 1.528 34.125 32.600 -0.006 0.000 1.687 382 M HN -0.117 nan 8.290 nan 0.000 0.445 383 D N 0.462 120.759 120.400 -0.172 0.000 2.162 383 D HA 0.013 4.634 4.640 -0.033 0.000 0.203 383 D C 0.017 175.860 176.300 -0.762 0.000 0.967 383 D CA 1.328 55.078 54.000 -0.418 0.000 0.840 383 D CB 0.437 41.018 40.800 -0.365 0.000 0.972 383 D HN 0.513 nan 8.370 nan 0.000 0.482 384 H N -0.918 118.024 119.070 -0.213 0.000 3.046 384 H HA 0.391 4.928 4.556 -0.033 0.000 0.363 384 H C -0.613 174.404 175.328 -0.519 0.000 1.203 384 H CA -0.536 55.263 56.048 -0.414 0.000 1.169 384 H CB 1.787 31.117 29.762 -0.720 0.000 1.851 384 H HN -0.157 nan 8.280 nan 0.000 0.546 385 I N 2.766 123.138 120.570 -0.330 0.000 2.354 385 I HA 0.125 4.275 4.170 -0.033 0.000 0.286 385 I C -0.562 175.355 176.117 -0.333 0.000 1.007 385 I CA -0.547 60.584 61.300 -0.282 0.000 1.167 385 I CB 0.501 38.394 38.000 -0.178 0.000 1.320 385 I HN 0.252 nan 8.210 nan 0.000 0.458 386 F N 6.901 126.772 119.950 -0.132 0.000 2.462 386 F HA 0.211 4.718 4.527 -0.033 0.000 0.354 386 F C 0.243 175.994 175.800 -0.081 0.000 1.192 386 F CA -0.667 57.087 58.000 -0.411 0.000 1.173 386 F CB 0.387 38.831 39.000 -0.928 0.000 1.402 386 F HN 0.319 nan 8.300 nan 0.000 0.595 387 L N 5.109 126.529 121.223 0.329 0.000 2.456 387 L HA 0.193 4.514 4.340 -0.033 0.000 0.277 387 L C 0.322 177.381 176.870 0.314 0.000 1.124 387 L CA 0.295 55.281 54.840 0.243 0.000 0.880 387 L CB 0.126 42.287 42.059 0.171 0.000 1.192 387 L HN 0.491 nan 8.230 nan 0.000 0.463 388 M N 4.845 124.495 119.600 0.083 0.000 3.442 388 M HA 0.064 4.525 4.480 -0.033 0.000 0.232 388 M C 0.653 176.525 176.300 -0.713 0.000 1.508 388 M CA 0.103 55.147 55.300 -0.426 0.000 1.647 388 M CB -0.596 31.783 32.600 -0.368 0.000 1.126 388 M HN 0.762 nan 8.290 nan 0.000 0.557 389 S N 1.651 117.067 115.700 -0.474 0.000 4.069 389 S HA 0.285 4.735 4.470 -0.033 0.000 0.192 389 S C -0.588 173.579 174.600 -0.721 0.000 1.441 389 S CA -0.541 57.430 58.200 -0.382 0.000 0.994 389 S CB -1.029 62.221 63.200 0.083 0.000 1.456 389 S HN 0.570 nan 8.310 nan 0.000 0.458 390 Y N -3.621 116.213 120.300 -0.777 0.000 2.725 390 Y HA 0.736 5.266 4.550 -0.033 0.000 0.333 390 Y C 0.262 175.863 175.900 -0.498 0.000 1.242 390 Y CA -1.600 56.129 58.100 -0.618 0.000 1.059 390 Y CB 0.546 38.851 38.460 -0.259 0.000 1.306 390 Y HN 0.439 nan 8.280 nan 0.000 0.454 391 A N -0.196 122.674 122.820 0.084 0.000 2.832 391 A HA -0.246 4.055 4.320 -0.033 0.000 0.280 391 A C 0.269 177.985 177.584 0.221 0.000 1.464 391 A CA 1.411 53.585 52.037 0.228 0.000 0.804 391 A CB -2.681 16.457 19.000 0.230 0.000 1.020 391 A HN 0.793 nan 8.150 nan 0.000 0.563 392 F N -1.759 118.336 119.950 0.241 0.000 2.234 392 F HA 0.178 4.685 4.527 -0.033 0.000 0.299 392 F C 1.225 177.049 175.800 0.039 0.000 1.087 392 F CA 1.654 59.718 58.000 0.106 0.000 1.340 392 F CB -0.313 38.830 39.000 0.239 0.000 1.031 392 F HN 0.495 nan 8.300 nan 0.000 0.500 393 Y N -1.792 118.802 120.300 0.490 0.000 2.615 393 Y HA 0.652 5.183 4.550 -0.031 0.000 0.341 393 Y C 0.483 176.302 175.900 -0.134 0.000 1.089 393 Y CA -0.959 57.318 58.100 0.295 0.000 1.049 393 Y CB 1.805 40.514 38.460 0.415 0.000 1.296 393 Y HN -0.106 nan 8.280 nan 0.000 0.470 394 G N -0.581 107.958 108.800 -0.435 0.000 2.317 394 G HA2 0.405 4.346 3.960 -0.033 0.000 0.293 394 G HA3 0.405 4.346 3.960 -0.033 0.000 0.293 394 G C -0.405 173.966 174.900 -0.883 0.000 1.287 394 G CA -0.234 44.341 45.100 -0.876 0.000 0.850 394 G HN 0.878 nan 8.290 nan 0.000 0.515 395 A N -0.657 121.693 122.820 -0.783 0.000 2.225 395 A HA 0.253 4.553 4.320 -0.033 0.000 0.215 395 A C 1.905 179.465 177.584 -0.040 0.000 1.164 395 A CA 2.110 53.925 52.037 -0.369 0.000 0.710 395 A CB -0.975 17.862 19.000 -0.272 0.000 0.780 395 A HN 1.342 nan 8.150 nan 0.000 0.473 396 F N -0.854 119.150 119.950 0.090 0.000 2.502 396 F HA 0.172 4.681 4.527 -0.031 0.000 0.298 396 F C 0.427 176.335 175.800 0.179 0.000 1.111 396 F CA 0.112 58.179 58.000 0.111 0.000 1.445 396 F CB -0.233 38.807 39.000 0.068 0.000 1.081 396 F HN 0.164 nan 8.300 nan 0.000 0.558 397 D N 0.693 121.201 120.400 0.181 0.000 2.476 397 D HA 0.253 4.874 4.640 -0.033 0.000 0.251 397 D C 0.280 176.762 176.300 0.303 0.000 1.291 397 D CA -0.361 53.803 54.000 0.273 0.000 0.939 397 D CB 1.143 42.130 40.800 0.311 0.000 1.221 397 D HN 0.180 nan 8.370 nan 0.000 0.567 398 L N 2.450 123.812 121.223 0.230 0.000 2.558 398 L HA 0.092 4.412 4.340 -0.033 0.000 0.225 398 L C 1.562 178.437 176.870 0.009 0.000 1.128 398 L CA 0.460 55.403 54.840 0.171 0.000 0.868 398 L CB 0.109 42.263 42.059 0.159 0.000 1.006 398 L HN 0.067 nan 8.230 nan 0.000 0.454 399 K N -0.426 119.999 120.400 0.042 0.000 2.313 399 K HA 0.154 4.455 4.320 -0.033 0.000 0.197 399 K C 0.354 176.945 176.600 -0.015 0.000 1.061 399 K CA 0.432 56.718 56.287 -0.001 0.000 0.980 399 K CB 0.356 32.879 32.500 0.038 0.000 0.888 399 K HN 0.057 nan 8.250 nan 0.000 0.502 400 N N 1.851 120.590 118.700 0.066 0.000 2.817 400 N HA 0.191 4.911 4.740 -0.033 0.000 0.234 400 N C -0.716 174.876 175.510 0.137 0.000 1.066 400 N CA -0.122 53.000 53.050 0.120 0.000 0.926 400 N CB 0.856 39.489 38.487 0.243 0.000 1.176 400 N HN 0.017 nan 8.380 nan 0.000 0.506 401 L N 0.437 121.565 121.223 -0.159 0.000 2.418 401 L HA 0.742 5.062 4.340 -0.033 0.000 0.265 401 L C 1.153 177.804 176.870 -0.366 0.000 1.143 401 L CA -0.535 54.067 54.840 -0.396 0.000 0.809 401 L CB 0.992 42.526 42.059 -0.874 0.000 1.124 401 L HN 0.377 nan 8.230 nan 0.000 0.456 402 G N -0.884 107.655 108.800 -0.435 0.000 2.451 402 G HA2 0.245 4.185 3.960 -0.033 0.000 0.292 402 G HA3 0.245 4.185 3.960 -0.033 0.000 0.292 402 G C -1.476 173.102 174.900 -0.537 0.000 1.427 402 G CA -0.784 43.690 45.100 -1.044 0.000 0.792 402 G HN 0.480 nan 8.290 nan 0.000 0.498 403 H N 0.693 119.450 119.070 -0.522 0.000 2.929 403 H HA 0.097 4.633 4.556 -0.032 0.000 0.317 403 H C 1.416 176.914 175.328 0.282 0.000 1.031 403 H CA 0.859 56.832 56.048 -0.126 0.000 1.466 403 H CB 1.763 31.388 29.762 -0.228 0.000 1.482 403 H HN 0.734 nan 8.280 nan 0.000 0.561 404 Q N 1.370 121.434 119.800 0.440 0.000 2.432 404 Q HA -0.019 4.301 4.340 -0.033 0.000 0.205 404 Q C 0.860 177.029 176.000 0.281 0.000 0.945 404 Q CA 1.188 57.254 55.803 0.439 0.000 0.924 404 Q CB 0.647 29.540 28.738 0.259 0.000 1.016 404 Q HN 0.478 nan 8.270 nan 0.000 0.503 405 T N -0.710 113.996 114.554 0.253 0.000 3.641 405 T HA 0.523 4.853 4.350 -0.033 0.000 0.313 405 T C -0.336 174.475 174.700 0.185 0.000 0.952 405 T CA 0.068 62.233 62.100 0.108 0.000 1.004 405 T CB 0.018 68.878 68.868 -0.014 0.000 1.209 405 T HN 0.431 nan 8.240 nan 0.000 0.493 406 A N 0.897 123.864 122.820 0.245 0.000 2.406 406 A HA 0.577 4.878 4.320 -0.033 0.000 0.243 406 A C 1.373 178.979 177.584 0.036 0.000 1.082 406 A CA -0.287 51.764 52.037 0.025 0.000 0.786 406 A CB 0.109 19.056 19.000 -0.088 0.000 1.029 406 A HN 0.467 nan 8.150 nan 0.000 0.495 407 L N 0.954 122.119 121.223 -0.097 0.000 2.044 407 L HA 0.066 4.386 4.340 -0.033 0.000 0.205 407 L C 0.598 177.349 176.870 -0.199 0.000 1.075 407 L CA 1.581 56.319 54.840 -0.170 0.000 0.747 407 L CB -0.476 41.444 42.059 -0.232 0.000 0.903 407 L HN 0.767 nan 8.230 nan 0.000 0.435 408 N N -1.173 117.412 118.700 -0.191 0.000 2.701 408 N HA 0.506 5.226 4.740 -0.033 0.000 0.290 408 N C -0.734 174.650 175.510 -0.209 0.000 1.338 408 N CA -0.049 52.885 53.050 -0.194 0.000 0.799 408 N CB 1.073 39.451 38.487 -0.181 0.000 1.491 408 N HN 0.121 nan 8.380 nan 0.000 0.540 409 A N 0.969 123.654 122.820 -0.224 0.000 2.351 409 A HA 0.465 4.766 4.320 -0.033 0.000 0.257 409 A C -2.154 175.205 177.584 -0.376 0.000 1.087 409 A CA -0.822 51.042 52.037 -0.288 0.000 0.798 409 A CB -0.383 18.455 19.000 -0.270 0.000 1.033 409 A HN 0.426 nan 8.150 nan 0.000 0.488 410 P HA 0.300 nan 4.420 nan 0.000 0.279 410 P C 0.518 177.386 177.300 -0.720 0.000 1.252 410 P CA 0.213 62.789 63.100 -0.873 0.000 0.811 410 P CB 1.329 31.808 31.700 -2.036 0.000 1.035 411 A N 1.793 124.343 122.820 -0.451 0.000 2.019 411 A HA -0.155 4.145 4.320 -0.033 0.000 0.219 411 A C 1.734 179.250 177.584 -0.113 0.000 1.164 411 A CA 1.459 53.387 52.037 -0.183 0.000 0.644 411 A CB -1.631 17.364 19.000 -0.009 0.000 0.805 411 A HN 0.820 nan 8.150 nan 0.000 0.449 412 W N -1.136 120.122 121.300 -0.069 0.000 2.800 412 W HA 0.310 4.955 4.660 -0.025 0.000 0.249 412 W C 0.558 177.026 176.519 -0.085 0.000 1.294 412 W CA 0.755 58.057 57.345 -0.072 0.000 1.402 412 W CB 0.167 29.579 29.460 -0.080 0.000 1.126 412 W HN 0.132 nan 8.180 nan 0.000 0.652 413 K N 1.458 121.596 120.400 -0.437 0.000 3.088 413 K HA 0.136 4.436 4.320 -0.033 0.000 0.193 413 K C -2.278 174.140 176.600 -0.303 0.000 1.176 413 K CA -1.046 55.076 56.287 -0.275 0.000 0.907 413 K CB 0.955 33.327 32.500 -0.213 0.000 1.139 413 K HN -0.313 nan 8.250 nan 0.000 0.597 414 P HA -0.079 nan 4.420 nan 0.000 0.239 414 P C 0.065 177.272 177.300 -0.155 0.000 1.184 414 P CA 0.840 63.827 63.100 -0.189 0.000 0.760 414 P CB 0.137 31.757 31.700 -0.134 0.000 0.884 415 D N -2.773 117.541 120.400 -0.144 0.000 2.369 415 D HA -0.013 4.607 4.640 -0.033 0.000 0.211 415 D C 0.156 176.364 176.300 -0.152 0.000 1.077 415 D CA -0.033 53.891 54.000 -0.127 0.000 0.842 415 D CB -1.277 39.465 40.800 -0.096 0.000 0.947 415 D HN -0.188 nan 8.370 nan 0.000 0.509 416 T N 0.861 115.313 114.554 -0.171 0.000 2.765 416 T HA 0.186 4.516 4.350 -0.033 0.000 0.275 416 T C 1.416 175.980 174.700 -0.226 0.000 1.007 416 T CA 0.546 62.549 62.100 -0.162 0.000 1.175 416 T CB 0.986 69.751 68.868 -0.172 0.000 0.993 416 T HN 0.339 nan 8.240 nan 0.000 0.510 417 A N 4.400 127.017 122.820 -0.337 0.000 1.872 417 A HA 0.018 4.318 4.320 -0.033 0.000 0.214 417 A C 0.440 177.687 177.584 -0.563 0.000 1.187 417 A CA 0.943 52.660 52.037 -0.533 0.000 0.614 417 A CB -0.255 18.207 19.000 -0.897 0.000 0.826 417 A HN 0.775 nan 8.150 nan 0.000 0.442 418 Y N 1.559 121.685 120.300 -0.289 0.000 2.595 418 Y HA 0.454 4.984 4.550 -0.033 0.000 0.347 418 Y C 0.779 176.059 175.900 -1.034 0.000 1.025 418 Y CA -0.427 57.293 58.100 -0.634 0.000 1.295 418 Y CB -0.002 38.146 38.460 -0.519 0.000 1.147 418 Y HN 0.287 nan 8.280 nan 0.000 0.515 419 T N -2.759 111.300 114.554 -0.826 0.000 2.883 419 T HA 0.323 4.653 4.350 -0.033 0.000 0.296 419 T C 0.938 175.405 174.700 -0.388 0.000 1.117 419 T CA -0.686 61.031 62.100 -0.639 0.000 1.006 419 T CB 1.631 70.329 68.868 -0.284 0.000 1.191 419 T HN 0.280 nan 8.240 nan 0.000 0.508 420 T N 0.945 115.507 114.554 0.013 0.000 2.674 420 T HA -0.100 4.230 4.350 -0.033 0.000 0.265 420 T C 2.110 176.822 174.700 0.020 0.000 1.039 420 T CA 1.529 63.719 62.100 0.150 0.000 1.150 420 T CB -0.461 68.464 68.868 0.096 0.000 0.864 420 T HN 0.478 nan 8.240 nan 0.000 0.427 421 V N 2.626 122.473 119.914 -0.111 0.000 2.324 421 V HA -0.224 3.877 4.120 -0.033 0.000 0.250 421 V C 2.425 178.518 176.094 -0.002 0.000 1.060 421 V CA 1.664 63.929 62.300 -0.058 0.000 1.042 421 V CB -0.691 31.051 31.823 -0.134 0.000 0.650 421 V HN 0.450 nan 8.190 nan 0.000 0.450 422 N N 0.654 119.316 118.700 -0.064 0.000 2.223 422 N HA -0.101 4.619 4.740 -0.033 0.000 0.185 422 N C 1.836 177.336 175.510 -0.015 0.000 1.016 422 N CA 1.537 54.552 53.050 -0.058 0.000 0.863 422 N CB -0.623 37.793 38.487 -0.119 0.000 0.983 422 N HN 0.534 nan 8.380 nan 0.000 0.429 423 G N 0.321 109.127 108.800 0.010 0.000 2.394 423 G HA2 -0.121 3.820 3.960 -0.033 0.000 0.215 423 G HA3 -0.121 3.820 3.960 -0.033 0.000 0.215 423 G C 1.704 176.630 174.900 0.044 0.000 1.165 423 G CA 0.470 45.595 45.100 0.043 0.000 0.784 423 G HN 0.166 nan 8.290 nan 0.000 0.535 424 V N 1.657 121.623 119.914 0.086 0.000 2.295 424 V HA -0.200 3.900 4.120 -0.033 0.000 0.246 424 V C 2.678 178.809 176.094 0.061 0.000 1.049 424 V CA 1.943 64.302 62.300 0.098 0.000 1.024 424 V CB -0.478 31.470 31.823 0.209 0.000 0.648 424 V HN 0.291 nan 8.190 nan 0.000 0.447 425 N N 0.444 119.181 118.700 0.061 0.000 2.166 425 N HA -0.113 4.607 4.740 -0.033 0.000 0.186 425 N C 1.843 177.363 175.510 0.017 0.000 1.019 425 N CA 1.584 54.655 53.050 0.036 0.000 0.856 425 N CB -0.532 37.971 38.487 0.026 0.000 0.993 425 N HN 0.500 nan 8.380 nan 0.000 0.426 426 A N 1.033 123.860 122.820 0.011 0.000 1.902 426 A HA -0.067 4.234 4.320 -0.033 0.000 0.217 426 A C 2.363 179.956 177.584 0.015 0.000 1.181 426 A CA 0.930 52.972 52.037 0.008 0.000 0.623 426 A CB -0.706 18.297 19.000 0.006 0.000 0.818 426 A HN 0.216 nan 8.150 nan 0.000 0.443 427 L N -0.677 120.548 121.223 0.003 0.000 2.017 427 L HA -0.178 4.142 4.340 -0.033 0.000 0.208 427 L C 2.587 179.465 176.870 0.012 0.000 1.073 427 L CA 1.193 56.030 54.840 -0.005 0.000 0.745 427 L CB -0.590 41.431 42.059 -0.062 0.000 0.894 427 L HN 0.373 nan 8.230 nan 0.000 0.432 428 L N -0.324 120.905 121.223 0.009 0.000 2.079 428 L HA -0.215 4.105 4.340 -0.033 0.000 0.210 428 L C 2.799 179.676 176.870 0.012 0.000 1.081 428 L CA 1.159 56.005 54.840 0.009 0.000 0.752 428 L CB -0.764 41.300 42.059 0.008 0.000 0.896 428 L HN 0.265 nan 8.230 nan 0.000 0.433 429 A N -0.705 122.123 122.820 0.013 0.000 2.015 429 A HA -0.194 4.107 4.320 -0.033 0.000 0.219 429 A C 2.194 179.786 177.584 0.014 0.000 1.163 429 A CA 1.155 53.198 52.037 0.010 0.000 0.646 429 A CB -0.310 18.693 19.000 0.006 0.000 0.806 429 A HN 0.495 nan 8.150 nan 0.000 0.448 430 Q N -1.868 117.947 119.800 0.025 0.000 2.297 430 Q HA 0.154 4.474 4.340 -0.033 0.000 0.204 430 Q C 1.198 177.215 176.000 0.029 0.000 0.962 430 Q CA 0.682 56.504 55.803 0.032 0.000 0.879 430 Q CB 0.042 28.817 28.738 0.063 0.000 0.947 430 Q HN 0.883 nan 8.270 nan 0.000 0.462 431 G N 0.151 108.966 108.800 0.026 0.000 2.159 431 G HA2 -0.185 3.756 3.960 -0.033 0.000 0.170 431 G HA3 -0.185 3.756 3.960 -0.033 0.000 0.170 431 G C 0.011 174.926 174.900 0.025 0.000 1.007 431 G CA -0.233 44.880 45.100 0.021 0.000 0.672 431 G HN 0.139 nan 8.290 nan 0.000 0.507 432 V N 1.909 121.842 119.914 0.031 0.000 2.599 432 V HA 0.182 4.282 4.120 -0.033 0.000 0.300 432 V C 1.154 177.252 176.094 0.008 0.000 1.034 432 V CA 0.195 62.511 62.300 0.026 0.000 1.115 432 V CB 0.972 32.806 31.823 0.018 0.000 0.934 432 V HN 0.318 nan 8.190 nan 0.000 0.485 433 K N 7.473 127.875 120.400 0.003 0.000 2.401 433 K HA 0.154 4.454 4.320 -0.033 0.000 0.278 433 K C -1.374 175.219 176.600 -0.011 0.000 1.018 433 K CA -1.233 55.051 56.287 -0.004 0.000 0.981 433 K CB 0.759 33.256 32.500 -0.005 0.000 0.933 433 K HN 0.430 nan 8.250 nan 0.000 0.477 434 P HA -0.173 nan 4.420 nan 0.000 0.216 434 P C 1.222 178.511 177.300 -0.017 0.000 1.150 434 P CA 1.302 64.388 63.100 -0.024 0.000 0.837 434 P CB 0.041 31.717 31.700 -0.039 0.000 0.786 435 G N 0.254 109.048 108.800 -0.010 0.000 2.535 435 G HA2 -0.185 3.755 3.960 -0.033 0.000 0.218 435 G HA3 -0.185 3.755 3.960 -0.033 0.000 0.218 435 G C 1.581 176.489 174.900 0.014 0.000 1.122 435 G CA 0.349 45.452 45.100 0.005 0.000 0.769 435 G HN 0.252 nan 8.290 nan 0.000 0.549 436 K N -0.176 120.219 120.400 -0.008 0.000 2.361 436 K HA 0.173 4.473 4.320 -0.033 0.000 0.196 436 K C 0.642 177.227 176.600 -0.025 0.000 1.039 436 K CA 0.022 56.292 56.287 -0.027 0.000 1.001 436 K CB 0.406 32.880 32.500 -0.045 0.000 0.795 436 K HN 0.336 nan 8.250 nan 0.000 0.495 437 I N 2.341 122.905 120.570 -0.009 0.000 2.352 437 I HA 0.057 4.207 4.170 -0.033 0.000 0.290 437 I C -0.265 175.888 176.117 0.059 0.000 1.036 437 I CA -0.588 60.714 61.300 0.002 0.000 1.336 437 I CB 1.273 39.277 38.000 0.008 0.000 1.407 437 I HN -0.343 nan 8.210 nan 0.000 0.497 438 V N 7.611 127.580 119.914 0.093 0.000 2.347 438 V HA 0.253 4.353 4.120 -0.033 0.000 0.280 438 V C 0.275 176.629 176.094 0.432 0.000 1.021 438 V CA -0.743 61.703 62.300 0.243 0.000 0.847 438 V CB 1.628 33.601 31.823 0.249 0.000 0.990 438 V HN 0.384 nan 8.190 nan 0.000 0.444 439 V N 4.154 124.279 119.914 0.351 0.000 2.614 439 V HA 0.454 4.554 4.120 -0.033 0.000 0.291 439 V C 1.096 177.330 176.094 0.233 0.000 1.049 439 V CA 0.115 62.602 62.300 0.311 0.000 1.038 439 V CB 1.478 33.450 31.823 0.248 0.000 0.980 439 V HN 0.982 nan 8.190 nan 0.000 0.481 440 G N 3.045 111.890 108.800 0.076 0.000 2.372 440 G HA2 0.550 4.491 3.960 -0.033 0.000 0.283 440 G HA3 0.550 4.491 3.960 -0.033 0.000 0.283 440 G C -0.013 174.822 174.900 -0.108 0.000 1.177 440 G CA -0.040 44.834 45.100 -0.378 0.000 0.842 440 G HN 0.846 nan 8.290 nan 0.000 0.503 441 T N -1.096 113.351 114.554 -0.179 0.000 2.863 441 T HA 0.722 5.053 4.350 -0.033 0.000 0.285 441 T C -0.117 174.500 174.700 -0.139 0.000 1.009 441 T CA -0.525 61.520 62.100 -0.092 0.000 0.989 441 T CB 2.049 70.859 68.868 -0.098 0.000 1.004 441 T HN 1.004 nan 8.240 nan 0.000 0.455 442 A N 3.458 126.181 122.820 -0.161 0.000 2.274 442 A HA 0.661 4.962 4.320 -0.033 0.000 0.309 442 A C 0.636 178.104 177.584 -0.193 0.000 1.226 442 A CA -0.973 50.883 52.037 -0.301 0.000 0.853 442 A CB 0.305 19.019 19.000 -0.476 0.000 1.146 442 A HN 0.986 nan 8.150 nan 0.000 0.518 443 M N 2.303 121.859 119.600 -0.073 0.000 2.549 443 M HA 0.231 4.691 4.480 -0.033 0.000 0.273 443 M C -0.836 175.573 176.300 0.182 0.000 1.213 443 M CA 0.252 55.550 55.300 -0.003 0.000 0.976 443 M CB -0.462 32.116 32.600 -0.036 0.000 1.457 443 M HN 0.776 nan 8.290 nan 0.000 0.485 444 Y N -3.388 116.967 120.300 0.092 0.000 2.609 444 Y HA 0.849 5.379 4.550 -0.033 0.000 0.336 444 Y C -0.579 175.426 175.900 0.174 0.000 1.129 444 Y CA -1.717 56.461 58.100 0.131 0.000 1.040 444 Y CB 0.435 38.959 38.460 0.106 0.000 1.310 444 Y HN -0.084 nan 8.280 nan 0.000 0.460 445 G N 1.566 110.481 108.800 0.190 0.000 2.489 445 G HA2 0.731 4.671 3.960 -0.033 0.000 0.327 445 G HA3 0.731 4.671 3.960 -0.033 0.000 0.327 445 G C -1.383 173.653 174.900 0.226 0.000 1.189 445 G CA -1.450 43.738 45.100 0.147 0.000 0.962 445 G HN 0.708 nan 8.290 nan 0.000 0.486 446 R N -0.899 119.667 120.500 0.111 0.000 2.732 446 R HA 0.763 5.083 4.340 -0.033 0.000 0.278 446 R C -0.095 176.048 176.300 -0.262 0.000 0.976 446 R CA -0.437 55.641 56.100 -0.035 0.000 0.963 446 R CB 2.335 32.595 30.300 -0.067 0.000 1.150 446 R HN 0.805 nan 8.270 nan 0.000 0.478 447 G N 0.405 108.907 108.800 -0.496 0.000 2.559 447 G HA2 0.468 4.409 3.960 -0.033 0.000 0.291 447 G HA3 0.468 4.409 3.960 -0.033 0.000 0.291 447 G C -1.924 172.653 174.900 -0.538 0.000 1.424 447 G CA -0.663 44.134 45.100 -0.505 0.000 0.786 447 G HN 0.375 nan 8.290 nan 0.000 0.485 448 W N -0.886 120.428 121.300 0.024 0.000 2.975 448 W HA 0.710 5.352 4.660 -0.030 0.000 0.342 448 W C -0.399 176.125 176.519 0.009 0.000 1.168 448 W CA -0.608 56.741 57.345 0.007 0.000 1.141 448 W CB 2.154 31.605 29.460 -0.016 0.000 1.445 448 W HN 0.691 nan 8.180 nan 0.000 0.560 449 T N -1.016 113.683 114.554 0.242 0.000 2.930 449 T HA 0.508 4.838 4.350 -0.033 0.000 0.290 449 T C 0.595 175.359 174.700 0.107 0.000 1.052 449 T CA 0.573 62.746 62.100 0.123 0.000 1.017 449 T CB 1.161 70.066 68.868 0.061 0.000 1.137 449 T HN 0.961 nan 8.240 nan 0.000 0.511 450 G N 1.288 110.121 108.800 0.054 0.000 2.179 450 G HA2 -0.203 3.737 3.960 -0.033 0.000 0.257 450 G HA3 -0.203 3.737 3.960 -0.033 0.000 0.257 450 G C 0.237 175.179 174.900 0.070 0.000 1.010 450 G CA 0.282 45.411 45.100 0.048 0.000 0.736 450 G HN 0.958 nan 8.290 nan 0.000 0.513 451 V N 0.989 120.965 119.914 0.104 0.000 2.599 451 V HA 0.422 4.523 4.120 -0.033 0.000 0.300 451 V C 0.611 176.821 176.094 0.192 0.000 1.034 451 V CA 0.946 63.289 62.300 0.071 0.000 1.115 451 V CB 0.658 32.475 31.823 -0.010 0.000 0.934 451 V HN 1.002 nan 8.190 nan 0.000 0.485 452 N N 1.873 120.660 118.700 0.146 0.000 2.927 452 N HA 0.618 5.338 4.740 -0.033 0.000 0.248 452 N C 0.086 175.614 175.510 0.029 0.000 1.443 452 N CA -0.247 52.886 53.050 0.138 0.000 0.870 452 N CB 1.629 40.138 38.487 0.036 0.000 1.444 452 N HN 0.921 nan 8.380 nan 0.000 0.519 453 G N -0.735 107.973 108.800 -0.153 0.000 2.246 453 G HA2 -0.242 3.698 3.960 -0.033 0.000 0.273 453 G HA3 -0.242 3.698 3.960 -0.033 0.000 0.273 453 G C -0.697 174.109 174.900 -0.156 0.000 1.055 453 G CA 0.825 45.820 45.100 -0.175 0.000 0.851 453 G HN 0.929 nan 8.290 nan 0.000 0.500 454 Y N -1.917 118.283 120.300 -0.166 0.000 2.419 454 Y HA 0.866 5.407 4.550 -0.015 0.000 0.328 454 Y C 0.209 175.998 175.900 -0.185 0.000 1.162 454 Y CA -1.821 56.144 58.100 -0.225 0.000 1.174 454 Y CB 1.071 39.331 38.460 -0.334 0.000 1.228 454 Y HN 0.127 nan 8.280 nan 0.000 0.473 455 Q N 0.766 120.538 119.800 -0.046 0.000 2.204 455 Q HA 0.357 4.678 4.340 -0.033 0.000 0.254 455 Q C -0.257 175.723 176.000 -0.034 0.000 0.981 455 Q CA -0.795 54.967 55.803 -0.069 0.000 0.897 455 Q CB 0.700 29.394 28.738 -0.073 0.000 1.273 455 Q HN 0.737 nan 8.270 nan 0.000 0.464 456 N N 2.437 121.120 118.700 -0.028 0.000 2.701 456 N HA -0.279 4.442 4.740 -0.033 0.000 0.250 456 N C -0.862 174.651 175.510 0.005 0.000 1.046 456 N CA 0.975 54.019 53.050 -0.010 0.000 0.733 456 N CB -0.988 37.491 38.487 -0.014 0.000 0.973 456 N HN 0.754 nan 8.380 nan 0.000 0.541 457 N N -1.758 116.976 118.700 0.058 0.000 2.753 457 N HA -0.201 4.520 4.740 -0.033 0.000 0.251 457 N C -0.627 174.826 175.510 -0.095 0.000 1.097 457 N CA 0.949 54.044 53.050 0.074 0.000 0.786 457 N CB -0.763 37.764 38.487 0.068 0.000 1.137 457 N HN 0.465 nan 8.380 nan 0.000 0.566 458 I N 1.106 121.561 120.570 -0.191 0.000 2.347 458 I HA 0.158 4.308 4.170 -0.033 0.000 0.283 458 I C -1.299 174.384 176.117 -0.724 0.000 1.058 458 I CA -1.769 59.239 61.300 -0.487 0.000 1.202 458 I CB 1.027 38.615 38.000 -0.687 0.000 1.386 458 I HN -0.279 nan 8.210 nan 0.000 0.475 459 P HA -0.154 nan 4.420 nan 0.000 0.217 459 P C 1.464 178.100 177.300 -1.107 0.000 1.148 459 P CA 1.468 63.627 63.100 -1.567 0.000 0.828 459 P CB 0.032 30.457 31.700 -2.124 0.000 0.783 460 F N -0.234 119.135 119.950 -0.968 0.000 2.664 460 F HA -0.079 4.430 4.527 -0.030 0.000 0.297 460 F C 1.991 177.394 175.800 -0.661 0.000 1.164 460 F CA 1.484 58.985 58.000 -0.832 0.000 1.472 460 F CB -1.397 37.105 39.000 -0.831 0.000 1.108 460 F HN 0.043 nan 8.300 nan 0.000 0.596 461 T N -3.535 110.727 114.554 -0.487 0.000 3.044 461 T HA 0.324 4.655 4.350 -0.033 0.000 0.250 461 T C 1.428 176.018 174.700 -0.184 0.000 1.081 461 T CA 0.361 62.281 62.100 -0.301 0.000 1.040 461 T CB -0.367 68.329 68.868 -0.287 0.000 0.962 461 T HN 0.154 nan 8.240 nan 0.000 0.506 462 G N 1.616 110.305 108.800 -0.186 0.000 2.582 462 G HA2 0.537 4.478 3.960 -0.033 0.000 0.232 462 G HA3 0.537 4.478 3.960 -0.033 0.000 0.232 462 G C -0.247 174.548 174.900 -0.175 0.000 1.458 462 G CA 0.064 45.102 45.100 -0.105 0.000 1.062 462 G HN 0.663 nan 8.290 nan 0.000 0.566 463 T N -3.902 110.565 114.554 -0.145 0.000 2.883 463 T HA 0.736 5.067 4.350 -0.033 0.000 0.296 463 T C -0.420 174.193 174.700 -0.145 0.000 1.117 463 T CA -0.061 61.943 62.100 -0.161 0.000 1.006 463 T CB 1.747 70.565 68.868 -0.084 0.000 1.191 463 T HN 1.272 nan 8.240 nan 0.000 0.508 464 A N 0.524 123.260 122.820 -0.140 0.000 2.313 464 A HA 0.808 5.108 4.320 -0.033 0.000 0.323 464 A C 1.187 178.794 177.584 0.038 0.000 1.133 464 A CA -0.193 51.819 52.037 -0.041 0.000 0.847 464 A CB 1.115 20.111 19.000 -0.008 0.000 1.308 464 A HN 1.354 nan 8.150 nan 0.000 0.475 465 T N -3.066 111.531 114.554 0.071 0.000 3.022 465 T HA 0.526 4.857 4.350 -0.033 0.000 0.250 465 T C 0.730 175.485 174.700 0.091 0.000 1.060 465 T CA 0.871 63.011 62.100 0.067 0.000 1.013 465 T CB -0.054 68.843 68.868 0.047 0.000 0.982 465 T HN 2.084 nan 8.240 nan 0.000 0.508 466 G N 1.491 110.372 108.800 0.134 0.000 2.321 466 G HA2 0.510 4.450 3.960 -0.033 0.000 0.296 466 G HA3 0.510 4.450 3.960 -0.033 0.000 0.296 466 G C -3.443 171.553 174.900 0.159 0.000 1.287 466 G CA -0.924 44.253 45.100 0.129 0.000 0.846 466 G HN 0.058 nan 8.290 nan 0.000 0.508 467 P HA 0.449 nan 4.420 nan 0.000 0.276 467 P C 0.114 177.432 177.300 0.031 0.000 1.244 467 P CA -0.325 62.791 63.100 0.027 0.000 0.801 467 P CB 1.875 33.576 31.700 0.001 0.000 1.006 468 V N 2.143 122.051 119.914 -0.009 0.000 2.881 468 V HA 0.079 4.180 4.120 -0.033 0.000 0.303 468 V C 0.754 176.846 176.094 -0.003 0.000 1.070 468 V CA -0.467 61.836 62.300 0.005 0.000 1.074 468 V CB 0.269 32.086 31.823 -0.010 0.000 1.012 468 V HN 0.539 nan 8.190 nan 0.000 0.482 469 K N 4.191 124.595 120.400 0.006 0.000 2.412 469 K HA 0.343 4.643 4.320 -0.033 0.000 0.284 469 K C 0.223 176.831 176.600 0.014 0.000 1.046 469 K CA 0.332 56.628 56.287 0.015 0.000 0.999 469 K CB 0.150 32.668 32.500 0.029 0.000 0.941 469 K HN 0.899 nan 8.250 nan 0.000 0.474 470 G N 2.127 110.930 108.800 0.006 0.000 2.522 470 G HA2 0.098 4.038 3.960 -0.033 0.000 0.304 470 G HA3 0.098 4.038 3.960 -0.033 0.000 0.304 470 G C 0.598 175.446 174.900 -0.088 0.000 1.210 470 G CA -0.558 44.539 45.100 -0.004 0.000 0.960 470 G HN 0.670 nan 8.290 nan 0.000 0.497 471 T N -0.674 113.773 114.554 -0.179 0.000 2.812 471 T HA -0.074 4.256 4.350 -0.033 0.000 0.264 471 T C 1.456 175.629 174.700 -0.877 0.000 1.042 471 T CA 1.493 63.252 62.100 -0.568 0.000 1.140 471 T CB -0.083 68.397 68.868 -0.648 0.000 0.870 471 T HN 0.655 nan 8.240 nan 0.000 0.445 472 W N 1.316 122.644 121.300 0.047 0.000 3.097 472 W HA 0.315 4.956 4.660 -0.031 0.000 0.245 472 W C 0.665 177.211 176.519 0.045 0.000 1.120 472 W CA -0.625 56.751 57.345 0.051 0.000 1.468 472 W CB 0.805 30.304 29.460 0.066 0.000 0.851 472 W HN 0.182 nan 8.180 nan 0.000 0.692 473 E N 0.358 120.681 120.200 0.205 0.000 2.390 473 E HA 0.286 4.616 4.350 -0.033 0.000 0.277 473 E C -1.011 175.633 176.600 0.073 0.000 0.939 473 E CA -0.925 55.553 56.400 0.130 0.000 0.769 473 E CB 0.795 30.573 29.700 0.129 0.000 1.251 473 E HN -0.077 nan 8.360 nan 0.000 0.450 474 N N 0.309 119.041 118.700 0.053 0.000 2.356 474 N HA 0.174 4.894 4.740 -0.033 0.000 0.252 474 N C 0.792 176.311 175.510 0.014 0.000 1.241 474 N CA 1.315 54.383 53.050 0.032 0.000 0.861 474 N CB 0.305 38.813 38.487 0.035 0.000 1.075 474 N HN 0.872 nan 8.380 nan 0.000 0.461 475 G N 1.647 110.438 108.800 -0.016 0.000 2.162 475 G HA2 -0.277 3.663 3.960 -0.033 0.000 0.260 475 G HA3 -0.277 3.663 3.960 -0.033 0.000 0.260 475 G C -0.026 174.847 174.900 -0.045 0.000 0.976 475 G CA -0.048 45.007 45.100 -0.076 0.000 0.655 475 G HN 0.539 nan 8.290 nan 0.000 0.533 476 I N 0.030 120.614 120.570 0.024 0.000 2.533 476 I HA 0.559 4.709 4.170 -0.033 0.000 0.290 476 I C -0.451 175.737 176.117 0.119 0.000 1.056 476 I CA -1.203 60.157 61.300 0.100 0.000 1.057 476 I CB 2.474 40.510 38.000 0.060 0.000 1.240 476 I HN -0.110 nan 8.210 nan 0.000 0.423 477 V N 4.072 124.092 119.914 0.177 0.000 2.638 477 V HA 0.299 4.399 4.120 -0.033 0.000 0.306 477 V C -0.621 175.572 176.094 0.167 0.000 1.052 477 V CA -0.860 61.516 62.300 0.127 0.000 0.885 477 V CB 2.097 33.981 31.823 0.102 0.000 0.999 477 V HN 0.588 nan 8.190 nan 0.000 0.424 478 D N 1.660 122.135 120.400 0.125 0.000 2.472 478 D HA -0.005 4.615 4.640 -0.033 0.000 0.237 478 D C 0.668 177.014 176.300 0.077 0.000 1.141 478 D CA 0.234 54.326 54.000 0.154 0.000 0.875 478 D CB 0.707 41.592 40.800 0.143 0.000 1.192 478 D HN 0.665 nan 8.370 nan 0.000 0.450 479 Y N 2.949 123.258 120.300 0.015 0.000 2.207 479 Y HA -0.233 4.297 4.550 -0.033 0.000 0.287 479 Y C 2.338 178.186 175.900 -0.088 0.000 1.156 479 Y CA 1.765 59.831 58.100 -0.057 0.000 1.182 479 Y CB 0.082 38.544 38.460 0.002 0.000 0.979 479 Y HN 0.390 nan 8.280 nan 0.000 0.521 480 R N 0.297 120.738 120.500 -0.097 0.000 2.096 480 R HA -0.288 4.032 4.340 -0.033 0.000 0.240 480 R C 2.435 178.544 176.300 -0.319 0.000 1.139 480 R CA 2.253 58.244 56.100 -0.181 0.000 0.952 480 R CB -0.440 29.846 30.300 -0.024 0.000 0.854 480 R HN 0.580 nan 8.270 nan 0.000 0.436 481 Q N 0.164 119.788 119.800 -0.294 0.000 2.172 481 Q HA -0.088 4.232 4.340 -0.033 0.000 0.200 481 Q C 2.085 177.705 176.000 -0.633 0.000 0.964 481 Q CA 1.266 56.809 55.803 -0.432 0.000 0.855 481 Q CB 0.030 28.562 28.738 -0.343 0.000 0.918 481 Q HN 0.463 nan 8.270 nan 0.000 0.444 482 I N 0.516 120.779 120.570 -0.511 0.000 2.142 482 I HA -0.266 3.884 4.170 -0.033 0.000 0.240 482 I C 2.412 178.180 176.117 -0.582 0.000 1.078 482 I CA 1.137 62.119 61.300 -0.530 0.000 1.343 482 I CB -0.456 37.117 38.000 -0.711 0.000 1.046 482 I HN 0.252 nan 8.210 nan 0.000 0.405 483 A N 0.764 123.174 122.820 -0.683 0.000 1.930 483 A HA -0.074 4.226 4.320 -0.033 0.000 0.217 483 A C 2.388 179.764 177.584 -0.347 0.000 1.175 483 A CA 1.807 53.556 52.037 -0.480 0.000 0.627 483 A CB -1.244 17.413 19.000 -0.571 0.000 0.815 483 A HN 0.481 nan 8.150 nan 0.000 0.443 484 G N -1.789 106.777 108.800 -0.390 0.000 2.430 484 G HA2 0.009 3.950 3.960 -0.033 0.000 0.216 484 G HA3 0.009 3.950 3.960 -0.033 0.000 0.216 484 G C 1.516 176.198 174.900 -0.362 0.000 1.146 484 G CA 0.949 45.861 45.100 -0.313 0.000 0.793 484 G HN 0.569 nan 8.290 nan 0.000 0.537 485 Q N -1.554 117.890 119.800 -0.593 0.000 2.342 485 Q HA 0.227 4.548 4.340 -0.033 0.000 0.261 485 Q C 0.515 176.127 176.000 -0.647 0.000 0.841 485 Q CA -0.138 55.259 55.803 -0.677 0.000 0.969 485 Q CB 0.697 28.763 28.738 -1.120 0.000 1.136 485 Q HN 0.425 nan 8.270 nan 0.000 0.528 486 F N -0.114 119.509 119.950 -0.546 0.000 2.684 486 F HA 0.362 4.871 4.527 -0.031 0.000 0.298 486 F C 0.608 176.054 175.800 -0.589 0.000 1.120 486 F CA 0.209 57.571 58.000 -1.062 0.000 1.332 486 F CB 0.344 38.436 39.000 -1.513 0.000 0.986 486 F HN -0.052 nan 8.300 nan 0.000 0.524 487 M N 0.200 119.731 119.600 -0.115 0.000 2.963 487 M HA 0.241 4.702 4.480 -0.033 0.000 0.350 487 M C 0.009 176.368 176.300 0.098 0.000 1.253 487 M CA -0.091 55.258 55.300 0.083 0.000 0.856 487 M CB 0.532 33.174 32.600 0.070 0.000 1.356 487 M HN 0.097 nan 8.290 nan 0.000 0.510 488 S N -1.728 114.067 115.700 0.158 0.000 2.643 488 S HA 0.910 5.360 4.470 -0.033 0.000 0.270 488 S C 0.179 174.945 174.600 0.277 0.000 1.166 488 S CA 0.060 58.359 58.200 0.164 0.000 0.815 488 S CB 1.316 64.564 63.200 0.081 0.000 1.139 488 S HN 0.661 nan 8.310 nan 0.000 0.472 489 G N 1.597 110.508 108.800 0.185 0.000 2.550 489 G HA2 -0.299 3.641 3.960 -0.033 0.000 0.277 489 G HA3 -0.299 3.641 3.960 -0.033 0.000 0.277 489 G C 0.518 175.502 174.900 0.140 0.000 1.190 489 G CA 0.630 45.829 45.100 0.164 0.000 0.971 489 G HN 1.053 nan 8.290 nan 0.000 0.559 490 E N -0.052 120.184 120.200 0.060 0.000 2.427 490 E HA -0.001 4.329 4.350 -0.033 0.000 0.196 490 E C 0.324 176.888 176.600 -0.061 0.000 1.028 490 E CA -0.138 56.225 56.400 -0.062 0.000 0.864 490 E CB 0.034 29.606 29.700 -0.213 0.000 0.813 490 E HN 0.387 nan 8.360 nan 0.000 0.514 491 W N 2.306 123.622 121.300 0.027 0.000 2.322 491 W HA 0.026 4.672 4.660 -0.024 0.000 0.328 491 W C 0.410 176.985 176.519 0.092 0.000 1.395 491 W CA -0.135 57.237 57.345 0.045 0.000 1.267 491 W CB 0.294 29.817 29.460 0.105 0.000 1.259 491 W HN -0.029 nan 8.180 nan 0.000 0.560 492 Q N 2.376 122.359 119.800 0.306 0.000 2.299 492 Q HA 0.248 4.569 4.340 -0.033 0.000 0.246 492 Q C -1.199 174.989 176.000 0.313 0.000 0.935 492 Q CA -0.635 55.329 55.803 0.269 0.000 0.887 492 Q CB 1.326 30.202 28.738 0.231 0.000 1.223 492 Q HN 0.472 nan 8.270 nan 0.000 0.439 493 Y N 0.744 121.133 120.300 0.147 0.000 2.350 493 Y HA 0.366 4.896 4.550 -0.033 0.000 0.338 493 Y C -1.057 174.838 175.900 -0.009 0.000 0.961 493 Y CA -0.297 57.869 58.100 0.110 0.000 1.100 493 Y CB 1.852 40.393 38.460 0.135 0.000 1.179 493 Y HN 0.520 nan 8.280 nan 0.000 0.454 494 T N 5.819 120.231 114.554 -0.236 0.000 2.916 494 T HA 0.229 4.559 4.350 -0.033 0.000 0.298 494 T C -2.040 172.563 174.700 -0.162 0.000 1.031 494 T CA -0.568 61.416 62.100 -0.195 0.000 0.993 494 T CB 0.946 69.505 68.868 -0.515 0.000 1.045 494 T HN 0.469 nan 8.240 nan 0.000 0.454 495 Y N 2.895 123.213 120.300 0.031 0.000 2.369 495 Y HA 0.378 4.908 4.550 -0.033 0.000 0.337 495 Y C -0.181 175.767 175.900 0.081 0.000 0.961 495 Y CA -0.983 57.153 58.100 0.059 0.000 1.186 495 Y CB 0.726 39.259 38.460 0.122 0.000 1.139 495 Y HN 0.526 nan 8.280 nan 0.000 0.494 496 D N 4.968 125.179 120.400 -0.315 0.000 2.352 496 D HA 0.187 4.808 4.640 -0.033 0.000 0.245 496 D C 0.539 176.662 176.300 -0.295 0.000 1.224 496 D CA 0.308 54.237 54.000 -0.117 0.000 0.879 496 D CB 1.478 42.300 40.800 0.036 0.000 1.057 496 D HN 0.767 nan 8.370 nan 0.000 0.491 497 A N 3.242 126.081 122.820 0.032 0.000 2.119 497 A HA -0.038 4.262 4.320 -0.033 0.000 0.216 497 A C 1.960 179.557 177.584 0.021 0.000 1.152 497 A CA 0.843 52.965 52.037 0.142 0.000 0.708 497 A CB -0.006 19.118 19.000 0.206 0.000 0.805 497 A HN 0.583 nan 8.150 nan 0.000 0.460 498 T N -0.005 114.524 114.554 -0.042 0.000 2.770 498 T HA 0.088 4.419 4.350 -0.033 0.000 0.258 498 T C 2.290 176.898 174.700 -0.154 0.000 1.039 498 T CA 1.360 63.410 62.100 -0.082 0.000 1.143 498 T CB -0.324 68.487 68.868 -0.095 0.000 0.866 498 T HN 0.516 nan 8.240 nan 0.000 0.428 499 A N 0.675 123.353 122.820 -0.237 0.000 1.968 499 A HA 0.020 4.320 4.320 -0.033 0.000 0.217 499 A C 0.593 177.993 177.584 -0.307 0.000 1.169 499 A CA 0.786 52.637 52.037 -0.309 0.000 0.638 499 A CB -0.102 18.628 19.000 -0.451 0.000 0.812 499 A HN 0.481 nan 8.150 nan 0.000 0.446 500 E N -1.911 118.089 120.200 -0.334 0.000 2.346 500 E HA -0.116 4.214 4.350 -0.033 0.000 0.200 500 E C -0.336 175.991 176.600 -0.455 0.000 1.331 500 E CA 0.826 57.070 56.400 -0.259 0.000 0.668 500 E CB -2.167 27.502 29.700 -0.051 0.000 1.157 500 E HN 1.341 nan 8.360 nan 0.000 0.393 501 A N 1.230 123.505 122.820 -0.909 0.000 2.532 501 A HA 0.702 5.003 4.320 -0.033 0.000 0.296 501 A C -2.839 174.273 177.584 -0.786 0.000 1.058 501 A CA -1.103 50.462 52.037 -0.787 0.000 0.729 501 A CB 2.138 20.530 19.000 -1.012 0.000 1.285 501 A HN 0.002 nan 8.150 nan 0.000 0.396 502 P HA 0.683 nan 4.420 nan 0.000 0.285 502 P C -1.573 175.511 177.300 -0.361 0.000 1.269 502 P CA -0.166 62.672 63.100 -0.438 0.000 0.844 502 P CB 0.968 32.382 31.700 -0.477 0.000 1.094 503 Y N -0.780 119.355 120.300 -0.276 0.000 2.558 503 Y HA 0.606 5.135 4.550 -0.035 0.000 0.333 503 Y C -1.319 174.645 175.900 0.106 0.000 1.125 503 Y CA -1.613 56.535 58.100 0.080 0.000 1.039 503 Y CB 0.725 39.410 38.460 0.374 0.000 1.331 503 Y HN 0.320 nan 8.280 nan 0.000 0.456 504 V N 0.719 120.887 119.914 0.423 0.000 2.628 504 V HA 0.823 4.924 4.120 -0.033 0.000 0.306 504 V C -1.516 174.951 176.094 0.622 0.000 1.045 504 V CA -0.902 61.621 62.300 0.372 0.000 0.905 504 V CB 1.924 33.914 31.823 0.279 0.000 0.997 504 V HN 0.911 nan 8.190 nan 0.000 0.436 505 F N 2.957 123.139 119.950 0.388 0.000 2.561 505 F HA 0.616 5.119 4.527 -0.041 0.000 0.313 505 F C -0.447 175.314 175.800 -0.065 0.000 1.126 505 F CA -0.990 57.111 58.000 0.167 0.000 0.918 505 F CB 2.137 41.153 39.000 0.026 0.000 1.199 505 F HN 0.717 nan 8.300 nan 0.000 0.444 506 K N 8.358 128.071 120.400 -1.145 0.000 2.414 506 K HA 0.380 4.680 4.320 -0.033 0.000 0.251 506 K C -2.246 173.580 176.600 -1.290 0.000 1.037 506 K CA -1.935 53.576 56.287 -1.294 0.000 0.980 506 K CB 1.524 32.995 32.500 -1.715 0.000 1.280 506 K HN 0.289 nan 8.250 nan 0.000 0.451 507 P HA -0.208 nan 4.420 nan 0.000 0.217 507 P C 1.210 178.293 177.300 -0.362 0.000 1.148 507 P CA 1.216 63.928 63.100 -0.646 0.000 0.828 507 P CB 0.246 31.838 31.700 -0.180 0.000 0.783 508 S N -1.232 114.257 115.700 -0.351 0.000 2.383 508 S HA -0.115 4.335 4.470 -0.033 0.000 0.227 508 S C 1.764 176.234 174.600 -0.217 0.000 1.026 508 S CA 1.947 60.008 58.200 -0.231 0.000 0.981 508 S CB -1.781 61.293 63.200 -0.211 0.000 0.818 508 S HN 0.294 nan 8.310 nan 0.000 0.472 509 T N -3.470 110.902 114.554 -0.302 0.000 2.990 509 T HA 0.525 4.855 4.350 -0.033 0.000 0.250 509 T C 1.523 176.111 174.700 -0.186 0.000 1.041 509 T CA 0.469 62.437 62.100 -0.220 0.000 1.010 509 T CB -0.066 68.656 68.868 -0.242 0.000 1.003 509 T HN 1.261 nan 8.240 nan 0.000 0.499 510 G N 2.186 110.809 108.800 -0.295 0.000 2.160 510 G HA2 -0.179 3.761 3.960 -0.033 0.000 0.244 510 G HA3 -0.179 3.761 3.960 -0.033 0.000 0.244 510 G C -0.575 174.289 174.900 -0.061 0.000 1.022 510 G CA -0.125 44.895 45.100 -0.134 0.000 0.741 510 G HN 0.565 nan 8.290 nan 0.000 0.508 511 D N -0.105 120.135 120.400 -0.267 0.000 2.312 511 D HA 0.458 5.079 4.640 -0.033 0.000 0.252 511 D C 0.170 176.557 176.300 0.144 0.000 1.150 511 D CA 0.134 54.097 54.000 -0.062 0.000 0.870 511 D CB 1.955 42.669 40.800 -0.143 0.000 1.153 511 D HN 0.265 nan 8.370 nan 0.000 0.457 512 L N 3.815 125.247 121.223 0.348 0.000 2.381 512 L HA 0.510 4.830 4.340 -0.033 0.000 0.274 512 L C -1.329 175.785 176.870 0.407 0.000 0.988 512 L CA -0.489 54.619 54.840 0.446 0.000 0.824 512 L CB 1.450 43.667 42.059 0.264 0.000 1.263 512 L HN 0.276 nan 8.230 nan 0.000 0.410 513 I N 3.582 124.389 120.570 0.394 0.000 2.498 513 I HA 0.415 4.565 4.170 -0.033 0.000 0.290 513 I C -0.382 176.051 176.117 0.527 0.000 1.032 513 I CA -0.533 60.958 61.300 0.318 0.000 1.073 513 I CB 2.240 40.312 38.000 0.121 0.000 1.251 513 I HN 0.607 nan 8.210 nan 0.000 0.426 514 T N 6.401 121.247 114.554 0.487 0.000 2.797 514 T HA 0.793 5.124 4.350 -0.033 0.000 0.279 514 T C -0.802 174.175 174.700 0.462 0.000 0.991 514 T CA -0.274 62.142 62.100 0.526 0.000 0.979 514 T CB 0.579 69.776 68.868 0.547 0.000 0.943 514 T HN 0.457 nan 8.240 nan 0.000 0.444 515 F N 1.106 121.144 119.950 0.146 0.000 2.985 515 F HA 0.729 5.236 4.527 -0.034 0.000 0.322 515 F C -1.274 174.555 175.800 0.047 0.000 1.187 515 F CA -1.408 56.618 58.000 0.043 0.000 0.910 515 F CB 0.328 39.387 39.000 0.099 0.000 1.411 515 F HN 0.275 nan 8.300 nan 0.000 0.492 516 D N 0.807 121.268 120.400 0.102 0.000 2.217 516 D HA 0.424 5.045 4.640 -0.033 0.000 0.248 516 D C -1.141 175.242 176.300 0.138 0.000 1.008 516 D CA 0.244 54.234 54.000 -0.017 0.000 0.914 516 D CB 1.782 42.552 40.800 -0.051 0.000 1.182 516 D HN 0.695 nan 8.370 nan 0.000 0.451 517 D N -1.251 119.205 120.400 0.092 0.000 2.614 517 D HA 0.403 5.023 4.640 -0.033 0.000 0.264 517 D C 0.601 176.950 176.300 0.082 0.000 1.092 517 D CA -0.731 53.398 54.000 0.216 0.000 1.071 517 D CB 0.458 41.548 40.800 0.482 0.000 1.443 517 D HN 0.207 nan 8.370 nan 0.000 0.528 518 A N -0.018 122.853 122.820 0.085 0.000 1.917 518 A HA -0.235 4.066 4.320 -0.033 0.000 0.219 518 A C 2.150 179.743 177.584 0.014 0.000 1.182 518 A CA 2.241 54.293 52.037 0.025 0.000 0.633 518 A CB -0.795 18.229 19.000 0.039 0.000 0.819 518 A HN 0.608 nan 8.150 nan 0.000 0.448 519 R N 0.084 120.587 120.500 0.005 0.000 2.075 519 R HA -0.123 4.197 4.340 -0.033 0.000 0.232 519 R C 2.471 178.793 176.300 0.037 0.000 1.126 519 R CA 1.885 57.934 56.100 -0.086 0.000 0.963 519 R CB -0.261 29.795 30.300 -0.406 0.000 0.858 519 R HN 0.680 nan 8.270 nan 0.000 0.435 520 S N -0.547 115.270 115.700 0.194 0.000 2.406 520 S HA -0.059 4.391 4.470 -0.033 0.000 0.228 520 S C 2.010 176.653 174.600 0.070 0.000 1.020 520 S CA 1.065 59.383 58.200 0.195 0.000 0.965 520 S CB -0.289 62.988 63.200 0.129 0.000 0.798 520 S HN 0.135 nan 8.310 nan 0.000 0.488 521 V N 2.766 122.700 119.914 0.034 0.000 2.407 521 V HA -0.213 3.887 4.120 -0.033 0.000 0.248 521 V C 2.978 179.082 176.094 0.017 0.000 1.055 521 V CA 2.159 64.462 62.300 0.005 0.000 1.049 521 V CB -1.040 30.763 31.823 -0.034 0.000 0.662 521 V HN 0.706 nan 8.190 nan 0.000 0.455 522 Q N 0.575 120.384 119.800 0.014 0.000 2.084 522 Q HA -0.205 4.116 4.340 -0.033 0.000 0.202 522 Q C 2.176 178.200 176.000 0.040 0.000 0.978 522 Q CA 2.127 57.939 55.803 0.016 0.000 0.844 522 Q CB -0.348 28.390 28.738 -0.001 0.000 0.898 522 Q HN 0.572 nan 8.270 nan 0.000 0.426 523 A N 1.136 123.988 122.820 0.053 0.000 1.933 523 A HA -0.189 4.112 4.320 -0.033 0.000 0.218 523 A C 1.995 179.632 177.584 0.089 0.000 1.175 523 A CA 1.667 53.745 52.037 0.069 0.000 0.628 523 A CB -0.379 18.667 19.000 0.076 0.000 0.814 523 A HN 0.409 nan 8.150 nan 0.000 0.444 524 K N -0.814 119.633 120.400 0.078 0.000 2.057 524 K HA -0.076 4.224 4.320 -0.033 0.000 0.206 524 K C 2.143 178.851 176.600 0.179 0.000 1.050 524 K CA 1.024 57.386 56.287 0.126 0.000 0.935 524 K CB -0.413 32.137 32.500 0.083 0.000 0.715 524 K HN 0.467 nan 8.250 nan 0.000 0.439 525 G N 1.907 110.771 108.800 0.106 0.000 2.421 525 G HA2 -0.302 3.638 3.960 -0.033 0.000 0.216 525 G HA3 -0.302 3.638 3.960 -0.033 0.000 0.216 525 G C 1.429 176.381 174.900 0.087 0.000 1.171 525 G CA 0.900 46.049 45.100 0.081 0.000 0.775 525 G HN 0.251 nan 8.290 nan 0.000 0.543 526 K N -0.659 119.797 120.400 0.093 0.000 2.097 526 K HA -0.162 4.139 4.320 -0.033 0.000 0.206 526 K C 2.183 178.854 176.600 0.118 0.000 1.049 526 K CA 1.241 57.580 56.287 0.086 0.000 0.933 526 K CB -0.387 32.161 32.500 0.079 0.000 0.717 526 K HN 0.356 nan 8.250 nan 0.000 0.442 527 Y N 1.085 121.399 120.300 0.024 0.000 2.181 527 Y HA -0.199 4.332 4.550 -0.032 0.000 0.288 527 Y C 1.825 177.742 175.900 0.029 0.000 1.146 527 Y CA 1.406 59.521 58.100 0.025 0.000 1.164 527 Y CB -0.337 38.139 38.460 0.027 0.000 0.982 527 Y HN -0.147 nan 8.280 nan 0.000 0.515 528 V N 0.718 120.639 119.914 0.012 0.000 2.287 528 V HA -0.343 3.758 4.120 -0.033 0.000 0.248 528 V C 2.506 178.550 176.094 -0.084 0.000 1.053 528 V CA 2.182 64.434 62.300 -0.080 0.000 1.027 528 V CB -0.783 31.066 31.823 0.042 0.000 0.646 528 V HN 0.471 nan 8.190 nan 0.000 0.447 529 L N -0.396 120.813 121.223 -0.023 0.000 2.046 529 L HA -0.172 4.148 4.340 -0.033 0.000 0.208 529 L C 2.399 179.245 176.870 -0.040 0.000 1.077 529 L CA 1.590 56.420 54.840 -0.017 0.000 0.747 529 L CB -0.818 41.247 42.059 0.009 0.000 0.896 529 L HN 0.340 nan 8.230 nan 0.000 0.432 530 D N 0.172 120.544 120.400 -0.046 0.000 2.117 530 D HA -0.141 4.479 4.640 -0.033 0.000 0.197 530 D C 1.929 178.170 176.300 -0.099 0.000 0.987 530 D CA 1.178 55.148 54.000 -0.050 0.000 0.829 530 D CB -0.060 40.730 40.800 -0.016 0.000 0.961 530 D HN 0.121 nan 8.370 nan 0.000 0.460 531 K N 0.445 120.721 120.400 -0.207 0.000 2.444 531 K HA 0.093 4.394 4.320 -0.033 0.000 0.193 531 K C 0.150 176.657 176.600 -0.154 0.000 1.024 531 K CA -0.000 56.150 56.287 -0.229 0.000 1.077 531 K CB 0.321 32.546 32.500 -0.459 0.000 0.833 531 K HN 0.253 nan 8.250 nan 0.000 0.517 532 Q N 0.487 120.222 119.800 -0.110 0.000 2.487 532 Q HA -0.179 4.141 4.340 -0.033 0.000 0.279 532 Q C -0.412 175.554 176.000 -0.056 0.000 1.228 532 Q CA 0.292 56.059 55.803 -0.062 0.000 0.873 532 Q CB -1.969 26.744 28.738 -0.042 0.000 1.260 532 Q HN 0.293 nan 8.270 nan 0.000 0.471 533 L N -1.753 119.423 121.223 -0.079 0.000 2.490 533 L HA 0.305 4.625 4.340 -0.033 0.000 0.245 533 L C 1.820 178.694 176.870 0.007 0.000 1.185 533 L CA 0.488 55.302 54.840 -0.043 0.000 0.813 533 L CB 0.078 42.099 42.059 -0.062 0.000 1.233 533 L HN 0.269 nan 8.230 nan 0.000 0.489 534 G N -1.338 107.485 108.800 0.039 0.000 2.551 534 G HA2 0.410 4.350 3.960 -0.033 0.000 0.216 534 G HA3 0.410 4.350 3.960 -0.033 0.000 0.216 534 G C 0.497 175.442 174.900 0.075 0.000 1.137 534 G CA 0.714 45.855 45.100 0.068 0.000 0.798 534 G HN 0.952 nan 8.290 nan 0.000 0.536 535 G N -1.267 107.586 108.800 0.090 0.000 2.339 535 G HA2 0.290 4.230 3.960 -0.033 0.000 0.275 535 G HA3 0.290 4.230 3.960 -0.033 0.000 0.275 535 G C -1.739 173.259 174.900 0.163 0.000 1.323 535 G CA -0.885 44.277 45.100 0.103 0.000 0.927 535 G HN 0.380 nan 8.290 nan 0.000 0.486 536 L N 0.185 121.514 121.223 0.177 0.000 2.370 536 L HA 0.880 5.201 4.340 -0.033 0.000 0.266 536 L C -0.447 176.610 176.870 0.311 0.000 1.002 536 L CA -0.984 53.984 54.840 0.213 0.000 0.818 536 L CB 2.123 44.244 42.059 0.103 0.000 1.325 536 L HN 0.831 nan 8.230 nan 0.000 0.418 537 F N -0.045 120.012 119.950 0.178 0.000 2.650 537 F HA 0.903 5.411 4.527 -0.032 0.000 0.320 537 F C -0.666 175.250 175.800 0.194 0.000 1.091 537 F CA -0.839 57.249 58.000 0.147 0.000 0.962 537 F CB 1.748 40.803 39.000 0.091 0.000 1.363 537 F HN 0.407 nan 8.300 nan 0.000 0.482 538 S N 0.764 116.488 115.700 0.040 0.000 2.595 538 S HA 0.586 5.037 4.470 -0.033 0.000 0.281 538 S C -2.095 172.631 174.600 0.210 0.000 1.117 538 S CA -0.640 57.527 58.200 -0.055 0.000 0.873 538 S CB 2.134 65.310 63.200 -0.041 0.000 1.108 538 S HN 1.138 nan 8.310 nan 0.000 0.477 539 W N 2.713 123.924 121.300 -0.149 0.000 2.619 539 W HA 0.462 5.102 4.660 -0.033 0.000 0.327 539 W C -1.360 175.115 176.519 -0.074 0.000 1.027 539 W CA -0.457 56.819 57.345 -0.114 0.000 1.233 539 W CB 1.706 30.967 29.460 -0.332 0.000 1.370 539 W HN 1.064 nan 8.180 nan 0.000 0.453 540 E N 4.008 123.927 120.200 -0.469 0.000 2.312 540 E HA 0.272 4.602 4.350 -0.033 0.000 0.267 540 E C 0.200 176.508 176.600 -0.487 0.000 0.894 540 E CA -0.878 55.013 56.400 -0.850 0.000 0.773 540 E CB 2.615 31.433 29.700 -1.469 0.000 1.241 540 E HN 0.258 nan 8.360 nan 0.000 0.432 541 I N 2.106 122.424 120.570 -0.420 0.000 2.335 541 I HA -0.262 3.888 4.170 -0.033 0.000 0.251 541 I C 1.757 177.471 176.117 -0.672 0.000 1.129 541 I CA 1.802 62.897 61.300 -0.342 0.000 1.402 541 I CB -0.487 37.436 38.000 -0.128 0.000 1.069 541 I HN 0.754 nan 8.210 nan 0.000 0.424 542 D N 0.251 120.025 120.400 -1.043 0.000 2.264 542 D HA -0.153 4.467 4.640 -0.033 0.000 0.208 542 D C 1.768 177.629 176.300 -0.731 0.000 0.966 542 D CA 1.142 54.165 54.000 -1.629 0.000 0.864 542 D CB -0.175 39.898 40.800 -1.212 0.000 0.933 542 D HN 0.440 nan 8.370 nan 0.000 0.499 543 A N 0.342 122.928 122.820 -0.389 0.000 2.218 543 A HA 0.010 4.311 4.320 -0.033 0.000 0.209 543 A C 0.826 178.419 177.584 0.016 0.000 1.168 543 A CA 0.044 52.022 52.037 -0.098 0.000 0.804 543 A CB -0.060 18.939 19.000 -0.001 0.000 0.834 543 A HN 0.102 nan 8.150 nan 0.000 0.482 544 D N 0.048 120.427 120.400 -0.035 0.000 2.313 544 D HA 0.176 4.797 4.640 -0.033 0.000 0.247 544 D C 0.706 177.091 176.300 0.141 0.000 1.094 544 D CA -0.089 53.969 54.000 0.097 0.000 0.925 544 D CB 0.665 41.468 40.800 0.004 0.000 1.188 544 D HN 0.272 nan 8.370 nan 0.000 0.430 545 N N 1.524 120.365 118.700 0.235 0.000 2.236 545 N HA 0.178 4.898 4.740 -0.033 0.000 0.196 545 N C 1.115 176.715 175.510 0.150 0.000 1.114 545 N CA 0.508 53.658 53.050 0.167 0.000 0.859 545 N CB 0.928 39.495 38.487 0.134 0.000 0.982 545 N HN 0.549 nan 8.380 nan 0.000 0.493 546 G N 0.187 109.071 108.800 0.139 0.000 2.352 546 G HA2 -0.256 3.685 3.960 -0.033 0.000 0.204 546 G HA3 -0.256 3.685 3.960 -0.033 0.000 0.204 546 G C 0.602 175.555 174.900 0.089 0.000 1.004 546 G CA 0.235 45.400 45.100 0.109 0.000 0.648 546 G HN 0.265 nan 8.290 nan 0.000 0.491 547 D N 0.947 121.420 120.400 0.121 0.000 2.123 547 D HA -0.060 4.561 4.640 -0.033 0.000 0.196 547 D C 2.597 178.872 176.300 -0.042 0.000 0.992 547 D CA 1.243 55.293 54.000 0.084 0.000 0.833 547 D CB -0.049 40.872 40.800 0.202 0.000 0.954 547 D HN 0.405 nan 8.370 nan 0.000 0.455 548 I N 0.341 120.815 120.570 -0.159 0.000 2.233 548 I HA -0.157 3.993 4.170 -0.033 0.000 0.243 548 I C 2.403 178.453 176.117 -0.113 0.000 1.093 548 I CA 0.556 61.731 61.300 -0.208 0.000 1.380 548 I CB -1.032 36.783 38.000 -0.307 0.000 1.067 548 I HN 0.052 nan 8.210 nan 0.000 0.413 549 L N 1.474 122.654 121.223 -0.072 0.000 2.141 549 L HA -0.114 4.206 4.340 -0.033 0.000 0.209 549 L C 2.078 178.888 176.870 -0.099 0.000 1.094 549 L CA 1.640 56.444 54.840 -0.061 0.000 0.763 549 L CB -0.893 41.157 42.059 -0.016 0.000 0.908 549 L HN 0.173 nan 8.230 nan 0.000 0.437 550 N N -0.930 117.741 118.700 -0.048 0.000 2.084 550 N HA -0.185 4.536 4.740 -0.033 0.000 0.190 550 N C 2.066 177.457 175.510 -0.198 0.000 1.030 550 N CA 1.544 54.557 53.050 -0.061 0.000 0.849 550 N CB -0.512 38.045 38.487 0.118 0.000 1.012 550 N HN 0.386 nan 8.380 nan 0.000 0.423 551 S N 0.300 115.939 115.700 -0.101 0.000 2.383 551 S HA 0.017 4.467 4.470 -0.033 0.000 0.227 551 S C 1.963 176.489 174.600 -0.124 0.000 1.026 551 S CA 0.728 58.872 58.200 -0.092 0.000 0.981 551 S CB -0.073 63.098 63.200 -0.050 0.000 0.818 551 S HN 0.201 nan 8.310 nan 0.000 0.472 552 M N 0.946 120.469 119.600 -0.127 0.000 2.080 552 M HA -0.153 4.308 4.480 -0.033 0.000 0.260 552 M C 1.952 178.161 176.300 -0.152 0.000 1.068 552 M CA 1.920 57.159 55.300 -0.101 0.000 1.109 552 M CB -0.611 31.943 32.600 -0.076 0.000 1.342 552 M HN 0.351 nan 8.290 nan 0.000 0.405 553 N N 0.273 118.792 118.700 -0.302 0.000 2.106 553 N HA -0.076 4.644 4.740 -0.033 0.000 0.188 553 N C 1.698 176.962 175.510 -0.410 0.000 1.029 553 N CA 1.639 54.421 53.050 -0.447 0.000 0.848 553 N CB -0.225 37.709 38.487 -0.923 0.000 1.007 553 N HN 0.320 nan 8.380 nan 0.000 0.423 554 A N 0.387 122.935 122.820 -0.454 0.000 1.898 554 A HA -0.145 4.156 4.320 -0.033 0.000 0.216 554 A C 2.210 179.767 177.584 -0.044 0.000 1.181 554 A CA 1.919 53.876 52.037 -0.133 0.000 0.620 554 A CB -0.960 18.030 19.000 -0.016 0.000 0.819 554 A HN 0.424 nan 8.150 nan 0.000 0.442 555 S N -0.375 115.292 115.700 -0.055 0.000 2.447 555 S HA 0.025 4.475 4.470 -0.033 0.000 0.233 555 S C 1.536 176.138 174.600 0.003 0.000 1.006 555 S CA 1.225 59.418 58.200 -0.011 0.000 0.957 555 S CB -0.473 62.724 63.200 -0.005 0.000 0.773 555 S HN 0.429 nan 8.310 nan 0.000 0.507 556 L N 0.706 121.922 121.223 -0.011 0.000 2.592 556 L HA 0.333 4.654 4.340 -0.033 0.000 0.227 556 L C 1.760 178.643 176.870 0.020 0.000 1.127 556 L CA 0.399 55.245 54.840 0.010 0.000 0.884 556 L CB -0.317 41.748 42.059 0.009 0.000 1.065 556 L HN 0.619 nan 8.230 nan 0.000 0.457 557 G N -0.264 108.549 108.800 0.022 0.000 2.144 557 G HA2 -0.234 3.706 3.960 -0.033 0.000 0.218 557 G HA3 -0.234 3.706 3.960 -0.033 0.000 0.218 557 G C -0.031 174.909 174.900 0.066 0.000 0.988 557 G CA -0.432 44.694 45.100 0.045 0.000 0.659 557 G HN 0.303 nan 8.290 nan 0.000 0.522 558 N N 1.241 119.985 118.700 0.072 0.000 2.497 558 N HA 0.432 5.153 4.740 -0.033 0.000 0.268 558 N C 0.391 176.041 175.510 0.233 0.000 1.171 558 N CA 0.359 53.489 53.050 0.133 0.000 0.948 558 N CB 1.097 39.657 38.487 0.122 0.000 1.069 558 N HN 0.277 nan 8.380 nan 0.000 0.460 559 S N 0.951 116.752 115.700 0.169 0.000 2.528 559 S HA 0.363 4.814 4.470 -0.033 0.000 0.277 559 S C 0.534 175.192 174.600 0.096 0.000 1.297 559 S CA -0.914 57.362 58.200 0.126 0.000 1.052 559 S CB 0.757 63.996 63.200 0.064 0.000 0.917 559 S HN 0.646 nan 8.310 nan 0.000 0.492 560 A N 2.865 125.673 122.820 -0.019 0.000 2.520 560 A HA 0.580 4.880 4.320 -0.033 0.000 0.235 560 A C 1.088 178.559 177.584 -0.187 0.000 1.065 560 A CA 0.532 52.378 52.037 -0.319 0.000 0.764 560 A CB -0.788 18.036 19.000 -0.295 0.000 1.002 560 A HN 1.755 nan 8.150 nan 0.000 0.502 561 G N 0.000 108.666 108.800 -0.223 0.000 5.446 561 G HA2 0.000 3.940 3.960 -0.033 0.000 0.244 561 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 561 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 561 G HN 0.000 nan 8.290 nan 0.000 0.925