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 3ek1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLALKDPSLL KSQCLVNGRW IDAADGTTIK VTNPADGSVI GTVPSLSVAT DATA SEQUENCE IKEAIDASAK ALSGWAAKTA KERAGILRKW FDLIIANADD IALIMTSEQG DATA SEQUENCE KPLAEARGEV LYAASFIEWF AEEAKRVYGD TIPAPQNGQR LTVIRQPVGV DATA SEQUENCE TAAITPWNFP AAMITRKAAP ALAAGCTMIV RPADLTPLTA LALGVLAEKA DATA SEQUENCE GIPAGVLQIV TGKAREIGAE LTSNDTVRKL SFTGSTEVGR LLMAQCAPTI DATA SEQUENCE KRISLELGGN APFIVFDDAD LDAAVDGAMV SKYRNAGQTC VCANRIYVQR DATA SEQUENCE GVYDKFAEKL AAKVKELKVG NGTEPGVVIG PMIEEKAITK VKAHIEDAVS DATA SEQUENCE KGAKLITGGK ELGGLFFEPG ILTGVTSDML VAKEETFGPL APLFAFDTEE DATA SEQUENCE EVIAQANDTI FGLAAYFYTE NFSRAIRVSE ALEYGMVGHN TGLISNEVAP DATA SEQUENCE FGGVKQSGLG REGSKYGIEE YLETKYICSA YKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 L N 1.966 123.189 121.223 -0.001 0.000 2.331 2 L HA 0.413 4.779 4.340 0.042 0.000 0.278 2 L C 0.716 177.585 176.870 -0.001 0.000 1.106 2 L CA -0.443 54.398 54.840 0.001 0.000 0.824 2 L CB 1.189 43.250 42.059 0.002 0.000 1.142 2 L HN 0.820 nan 8.230 nan 0.000 0.443 3 A N 6.390 129.210 122.820 0.001 0.000 3.037 3 A HA 0.410 4.755 4.320 0.042 0.000 0.272 3 A C -0.004 177.579 177.584 -0.001 0.000 1.723 3 A CA -0.324 51.713 52.037 -0.001 0.000 1.413 3 A CB -0.856 18.144 19.000 0.000 0.000 1.112 3 A HN 0.613 nan 8.150 nan 0.000 0.606 4 L N 1.347 122.568 121.223 -0.003 0.000 2.276 4 L HA 0.243 4.608 4.340 0.042 0.000 0.286 4 L C 1.187 178.054 176.870 -0.005 0.000 1.061 4 L CA -0.559 54.278 54.840 -0.004 0.000 0.807 4 L CB 1.193 43.247 42.059 -0.007 0.000 1.177 4 L HN 0.576 nan 8.230 nan 0.000 0.429 5 K N 0.677 121.075 120.400 -0.003 0.000 2.152 5 K HA -0.138 4.207 4.320 0.042 0.000 0.206 5 K C 0.254 176.850 176.600 -0.006 0.000 1.048 5 K CA 1.185 57.470 56.287 -0.004 0.000 0.933 5 K CB 0.048 32.547 32.500 -0.002 0.000 0.721 5 K HN 0.478 nan 8.250 nan 0.000 0.447 6 D N -0.482 119.914 120.400 -0.007 0.000 2.404 6 D HA 0.106 4.771 4.640 0.042 0.000 0.267 6 D C -2.120 174.167 176.300 -0.021 0.000 1.194 6 D CA -2.337 51.655 54.000 -0.012 0.000 0.910 6 D CB 1.309 42.105 40.800 -0.007 0.000 1.090 6 D HN -0.133 nan 8.370 nan 0.000 0.511 7 P HA -0.090 nan 4.420 nan 0.000 0.230 7 P C 1.119 178.385 177.300 -0.056 0.000 1.158 7 P CA 0.476 63.555 63.100 -0.034 0.000 0.769 7 P CB 0.152 31.834 31.700 -0.030 0.000 0.807 8 S N -0.891 114.771 115.700 -0.063 0.000 2.555 8 S HA -0.004 4.491 4.470 0.042 0.000 0.230 8 S C 1.819 176.341 174.600 -0.129 0.000 0.978 8 S CA 0.215 58.354 58.200 -0.103 0.000 0.934 8 S CB -1.364 61.780 63.200 -0.093 0.000 0.766 8 S HN 0.080 nan 8.310 nan 0.000 0.533 9 L N 0.199 121.374 121.223 -0.079 0.000 2.217 9 L HA 0.251 4.616 4.340 0.042 0.000 0.211 9 L C 0.934 177.760 176.870 -0.074 0.000 1.107 9 L CA 0.216 55.020 54.840 -0.061 0.000 0.783 9 L CB -0.276 41.776 42.059 -0.012 0.000 0.919 9 L HN 0.356 nan 8.230 nan 0.000 0.442 10 L N 1.662 122.841 121.223 -0.074 0.000 2.342 10 L HA 0.201 4.566 4.340 0.042 0.000 0.285 10 L C -0.096 176.709 176.870 -0.108 0.000 1.095 10 L CA 0.328 55.131 54.840 -0.062 0.000 0.843 10 L CB -0.179 41.856 42.059 -0.040 0.000 1.201 10 L HN -0.107 nan 8.230 nan 0.000 0.445 11 K N 2.623 122.957 120.400 -0.111 0.000 2.166 11 K HA 0.488 4.834 4.320 0.042 0.000 0.245 11 K C 0.504 177.074 176.600 -0.049 0.000 0.967 11 K CA -0.034 56.158 56.287 -0.159 0.000 0.863 11 K CB 1.738 34.074 32.500 -0.273 0.000 1.107 11 K HN 0.589 nan 8.250 nan 0.000 0.436 12 S N -0.351 115.328 115.700 -0.035 0.000 2.819 12 S HA 0.181 4.676 4.470 0.042 0.000 0.249 12 S C -0.029 174.613 174.600 0.069 0.000 1.030 12 S CA -0.440 57.772 58.200 0.019 0.000 1.052 12 S CB 0.372 63.574 63.200 0.003 0.000 1.017 12 S HN 0.530 nan 8.310 nan 0.000 0.576 13 Q N 0.116 119.994 119.800 0.130 0.000 2.451 13 Q HA 0.599 4.965 4.340 0.042 0.000 0.281 13 Q C -1.192 175.041 176.000 0.388 0.000 1.099 13 Q CA -0.922 55.027 55.803 0.244 0.000 0.806 13 Q CB 2.154 31.073 28.738 0.303 0.000 1.419 13 Q HN 0.383 nan 8.270 nan 0.000 0.427 14 C N 1.095 120.553 119.300 0.263 0.000 2.443 14 C HA 0.470 4.956 4.460 0.042 0.000 0.369 14 C C -0.338 174.618 174.990 -0.056 0.000 1.241 14 C CA -0.520 58.582 59.018 0.140 0.000 2.413 14 C CB 0.147 27.916 27.740 0.047 0.000 2.451 14 C HN 0.620 nan 8.230 nan 0.000 0.595 15 L N 3.456 124.476 121.223 -0.339 0.000 2.272 15 L HA 0.620 4.985 4.340 0.042 0.000 0.284 15 L C -0.631 175.994 176.870 -0.408 0.000 1.045 15 L CA 0.436 54.830 54.840 -0.742 0.000 0.842 15 L CB 0.397 41.868 42.059 -0.979 0.000 1.224 15 L HN 0.522 nan 8.230 nan 0.000 0.430 16 V N 5.152 124.860 119.914 -0.342 0.000 2.525 16 V HA 0.370 4.515 4.120 0.042 0.000 0.299 16 V C 0.397 176.367 176.094 -0.207 0.000 1.034 16 V CA -0.883 61.289 62.300 -0.214 0.000 0.863 16 V CB 1.427 33.171 31.823 -0.131 0.000 0.999 16 V HN 0.776 nan 8.190 nan 0.000 0.423 17 N N 3.736 122.325 118.700 -0.185 0.000 2.716 17 N HA -0.222 4.543 4.740 0.042 0.000 0.250 17 N C 1.163 176.569 175.510 -0.173 0.000 1.033 17 N CA 1.938 54.894 53.050 -0.157 0.000 0.727 17 N CB -0.944 37.479 38.487 -0.106 0.000 0.950 17 N HN 1.687 nan 8.380 nan 0.000 0.541 18 G N -1.447 107.205 108.800 -0.247 0.000 2.184 18 G HA2 -0.346 3.640 3.960 0.042 0.000 0.264 18 G HA3 -0.346 3.640 3.960 0.042 0.000 0.264 18 G C 0.128 174.882 174.900 -0.243 0.000 0.975 18 G CA 0.693 45.647 45.100 -0.244 0.000 0.642 18 G HN 0.669 nan 8.290 nan 0.000 0.536 19 R N -1.260 119.087 120.500 -0.256 0.000 2.664 19 R HA 0.533 4.899 4.340 0.042 0.000 0.286 19 R C -0.871 175.260 176.300 -0.282 0.000 0.967 19 R CA -0.859 55.139 56.100 -0.170 0.000 0.933 19 R CB 1.094 31.356 30.300 -0.062 0.000 1.146 19 R HN 0.163 nan 8.270 nan 0.000 0.468 20 W N 4.259 125.549 121.300 -0.016 0.000 2.331 20 W HA 0.410 5.096 4.660 0.042 0.000 0.306 20 W C 0.337 176.852 176.519 -0.007 0.000 1.162 20 W CA -0.418 56.921 57.345 -0.011 0.000 1.232 20 W CB 0.607 30.063 29.460 -0.007 0.000 1.235 20 W HN 0.449 nan 8.180 nan 0.000 0.479 21 I N 0.033 120.713 120.570 0.184 0.000 2.785 21 I HA 0.586 4.781 4.170 0.042 0.000 0.302 21 I C -0.418 175.762 176.117 0.104 0.000 1.069 21 I CA -1.046 60.316 61.300 0.103 0.000 1.045 21 I CB 2.097 40.117 38.000 0.033 0.000 1.236 21 I HN 0.164 nan 8.210 nan 0.000 0.429 22 D N 2.803 123.247 120.400 0.073 0.000 2.437 22 D HA 0.503 5.168 4.640 0.042 0.000 0.259 22 D C -0.014 176.310 176.300 0.040 0.000 1.118 22 D CA -0.325 53.710 54.000 0.058 0.000 1.017 22 D CB 1.909 42.737 40.800 0.047 0.000 1.120 22 D HN 0.796 nan 8.370 nan 0.000 0.541 23 A N -0.047 122.793 122.820 0.034 0.000 2.406 23 A HA 0.380 4.725 4.320 0.042 0.000 0.243 23 A C 1.080 178.676 177.584 0.020 0.000 1.082 23 A CA 0.448 52.500 52.037 0.024 0.000 0.786 23 A CB 0.388 19.402 19.000 0.022 0.000 1.029 23 A HN 0.609 nan 8.150 nan 0.000 0.495 24 A N 0.738 123.567 122.820 0.014 0.000 1.930 24 A HA -0.082 4.263 4.320 0.042 0.000 0.217 24 A C 1.385 178.976 177.584 0.011 0.000 1.175 24 A CA 1.875 53.918 52.037 0.012 0.000 0.627 24 A CB -0.447 18.558 19.000 0.008 0.000 0.815 24 A HN 0.895 nan 8.150 nan 0.000 0.443 25 D N -2.129 118.278 120.400 0.011 0.000 2.328 25 D HA 0.269 4.934 4.640 0.042 0.000 0.221 25 D C 1.181 177.489 176.300 0.012 0.000 1.072 25 D CA 0.796 54.802 54.000 0.010 0.000 0.850 25 D CB -0.617 40.189 40.800 0.009 0.000 0.922 25 D HN 0.672 nan 8.370 nan 0.000 0.516 26 G N 0.600 109.409 108.800 0.015 0.000 2.228 26 G HA2 -0.340 3.646 3.960 0.042 0.000 0.270 26 G HA3 -0.340 3.646 3.960 0.042 0.000 0.270 26 G C 0.638 175.548 174.900 0.017 0.000 0.976 26 G CA 0.989 46.099 45.100 0.016 0.000 0.636 26 G HN 0.765 nan 8.290 nan 0.000 0.542 27 T N -0.349 114.215 114.554 0.016 0.000 2.856 27 T HA 0.552 4.928 4.350 0.042 0.000 0.306 27 T C 0.403 175.115 174.700 0.020 0.000 1.062 27 T CA 0.913 63.022 62.100 0.016 0.000 1.083 27 T CB 1.773 70.649 68.868 0.014 0.000 0.984 27 T HN 1.608 nan 8.240 nan 0.000 0.542 28 T N -1.459 113.106 114.554 0.018 0.000 2.816 28 T HA 0.676 5.051 4.350 0.042 0.000 0.299 28 T C -0.971 173.741 174.700 0.019 0.000 1.230 28 T CA -1.063 61.050 62.100 0.021 0.000 1.007 28 T CB 1.031 69.911 68.868 0.020 0.000 1.289 28 T HN 0.645 nan 8.240 nan 0.000 0.508 29 I N 0.987 121.571 120.570 0.022 0.000 2.509 29 I HA 0.447 4.642 4.170 0.042 0.000 0.293 29 I C -0.198 175.929 176.117 0.016 0.000 1.020 29 I CA -1.003 60.308 61.300 0.019 0.000 1.088 29 I CB 2.186 40.202 38.000 0.027 0.000 1.267 29 I HN 0.552 nan 8.210 nan 0.000 0.430 30 K N 4.784 125.189 120.400 0.009 0.000 2.172 30 K HA 0.593 4.939 4.320 0.042 0.000 0.276 30 K C -1.094 175.508 176.600 0.003 0.000 1.013 30 K CA -0.681 55.609 56.287 0.005 0.000 0.913 30 K CB 1.922 34.421 32.500 -0.001 0.000 1.055 30 K HN 0.242 nan 8.250 nan 0.000 0.461 31 V N 2.953 122.869 119.914 0.005 0.000 2.347 31 V HA 0.227 4.372 4.120 0.042 0.000 0.280 31 V C -0.203 175.887 176.094 -0.005 0.000 1.021 31 V CA -0.622 61.680 62.300 0.003 0.000 0.847 31 V CB 1.450 33.282 31.823 0.015 0.000 0.990 31 V HN 0.797 nan 8.190 nan 0.000 0.444 32 T N 3.731 118.275 114.554 -0.018 0.000 2.918 32 T HA 0.316 4.691 4.350 0.042 0.000 0.286 32 T C -0.024 174.660 174.700 -0.028 0.000 1.026 32 T CA -0.542 61.544 62.100 -0.023 0.000 1.031 32 T CB 1.309 70.157 68.868 -0.033 0.000 1.046 32 T HN 0.597 nan 8.240 nan 0.000 0.479 33 N N 3.054 121.741 118.700 -0.022 0.000 2.411 33 N HA 0.164 4.929 4.740 0.042 0.000 0.259 33 N C -1.528 173.955 175.510 -0.045 0.000 1.103 33 N CA -2.125 50.912 53.050 -0.022 0.000 0.954 33 N CB 1.419 39.904 38.487 -0.002 0.000 1.085 33 N HN 0.246 nan 8.380 nan 0.000 0.485 34 P HA -0.034 nan 4.420 nan 0.000 0.230 34 P C 0.627 177.827 177.300 -0.166 0.000 1.158 34 P CA 0.572 63.592 63.100 -0.133 0.000 0.769 34 P CB 0.332 31.929 31.700 -0.171 0.000 0.807 35 A N 1.090 123.863 122.820 -0.079 0.000 1.970 35 A HA -0.101 4.244 4.320 0.042 0.000 0.216 35 A C 1.679 179.337 177.584 0.124 0.000 1.170 35 A CA 1.798 53.849 52.037 0.025 0.000 0.645 35 A CB -0.631 18.467 19.000 0.163 0.000 0.816 35 A HN 0.311 nan 8.150 nan 0.000 0.447 36 D N -4.786 115.649 120.400 0.059 0.000 2.510 36 D HA 0.265 4.931 4.640 0.042 0.000 0.234 36 D C 1.065 177.381 176.300 0.026 0.000 1.178 36 D CA 1.036 55.075 54.000 0.064 0.000 0.816 36 D CB -0.400 40.437 40.800 0.060 0.000 1.143 36 D HN 0.789 nan 8.370 nan 0.000 0.526 37 G N 0.734 109.534 108.800 -0.001 0.000 2.205 37 G HA2 -0.296 3.689 3.960 0.042 0.000 0.261 37 G HA3 -0.296 3.689 3.960 0.042 0.000 0.261 37 G C 0.488 175.384 174.900 -0.007 0.000 0.980 37 G CA 0.553 45.646 45.100 -0.011 0.000 0.632 37 G HN 0.987 nan 8.290 nan 0.000 0.533 38 S N -0.598 115.102 115.700 0.001 0.000 2.573 38 S HA 0.534 5.030 4.470 0.042 0.000 0.277 38 S C 0.336 174.934 174.600 -0.003 0.000 1.346 38 S CA -0.043 58.158 58.200 0.001 0.000 1.034 38 S CB 2.196 65.399 63.200 0.006 0.000 0.879 38 S HN 1.069 nan 8.310 nan 0.000 0.528 39 V N 3.677 123.589 119.914 -0.002 0.000 2.383 39 V HA 0.245 4.390 4.120 0.042 0.000 0.275 39 V C 1.027 177.121 176.094 -0.001 0.000 1.036 39 V CA -0.420 61.878 62.300 -0.003 0.000 0.889 39 V CB 0.566 32.387 31.823 -0.003 0.000 0.985 39 V HN 0.952 nan 8.190 nan 0.000 0.459 40 I N 3.220 123.790 120.570 0.000 0.000 2.400 40 I HA 0.307 4.502 4.170 0.042 0.000 0.248 40 I C 1.281 177.399 176.117 0.002 0.000 1.109 40 I CA 1.416 62.717 61.300 0.002 0.000 1.425 40 I CB 0.074 38.077 38.000 0.005 0.000 1.094 40 I HN 0.804 nan 8.210 nan 0.000 0.425 41 G N -0.672 108.130 108.800 0.003 0.000 2.340 41 G HA2 0.422 4.408 3.960 0.042 0.000 0.299 41 G HA3 0.422 4.408 3.960 0.042 0.000 0.299 41 G C -1.131 173.774 174.900 0.009 0.000 1.291 41 G CA 0.034 45.136 45.100 0.004 0.000 0.841 41 G HN 0.062 nan 8.290 nan 0.000 0.500 42 T N -2.418 112.143 114.554 0.012 0.000 2.924 42 T HA 0.867 5.243 4.350 0.042 0.000 0.291 42 T C -0.170 174.547 174.700 0.029 0.000 1.045 42 T CA -0.034 62.077 62.100 0.018 0.000 1.015 42 T CB 1.512 70.390 68.868 0.015 0.000 1.103 42 T HN 2.044 nan 8.240 nan 0.000 0.496 43 V N -1.721 118.215 119.914 0.036 0.000 3.078 43 V HA 0.859 5.005 4.120 0.042 0.000 0.311 43 V C -3.191 172.932 176.094 0.049 0.000 1.138 43 V CA -3.094 59.237 62.300 0.052 0.000 1.007 43 V CB 1.401 33.262 31.823 0.064 0.000 1.045 43 V HN 0.776 nan 8.190 nan 0.000 0.432 44 P HA 0.286 nan 4.420 nan 0.000 0.272 44 P C -0.554 176.770 177.300 0.041 0.000 1.240 44 P CA -0.079 63.049 63.100 0.047 0.000 0.791 44 P CB 0.756 32.487 31.700 0.053 0.000 0.978 45 S N 1.325 117.045 115.700 0.032 0.000 2.426 45 S HA 0.354 4.849 4.470 0.042 0.000 0.236 45 S C -0.208 174.406 174.600 0.024 0.000 1.368 45 S CA -0.628 57.589 58.200 0.028 0.000 1.154 45 S CB -1.146 62.068 63.200 0.024 0.000 1.037 45 S HN 0.201 nan 8.310 nan 0.000 0.481 46 L N 3.318 124.556 121.223 0.025 0.000 2.467 46 L HA 0.302 4.667 4.340 0.042 0.000 0.270 46 L C 1.111 177.990 176.870 0.014 0.000 1.205 46 L CA -0.408 54.443 54.840 0.018 0.000 0.828 46 L CB 0.595 42.663 42.059 0.015 0.000 1.101 46 L HN 0.650 nan 8.230 nan 0.000 0.479 47 S N 0.499 116.205 115.700 0.010 0.000 2.646 47 S HA 0.240 4.735 4.470 0.042 0.000 0.276 47 S C 0.963 175.566 174.600 0.005 0.000 1.222 47 S CA -0.957 57.248 58.200 0.008 0.000 1.014 47 S CB 1.732 64.936 63.200 0.006 0.000 0.991 47 S HN 0.326 nan 8.310 nan 0.000 0.533 48 V N 2.023 121.939 119.914 0.005 0.000 2.392 48 V HA -0.195 3.950 4.120 0.042 0.000 0.249 48 V C 2.950 179.044 176.094 -0.000 0.000 1.059 48 V CA 2.395 64.696 62.300 0.002 0.000 1.051 48 V CB -1.777 30.048 31.823 0.002 0.000 0.658 48 V HN 1.008 nan 8.190 nan 0.000 0.455 49 A N -0.159 122.661 122.820 -0.000 0.000 1.908 49 A HA -0.242 4.103 4.320 0.042 0.000 0.218 49 A C 2.403 179.984 177.584 -0.005 0.000 1.181 49 A CA 2.563 54.599 52.037 -0.002 0.000 0.627 49 A CB -0.961 18.038 19.000 -0.001 0.000 0.818 49 A HN 0.517 nan 8.150 nan 0.000 0.445 50 T N 0.463 115.014 114.554 -0.004 0.000 2.821 50 T HA -0.081 4.295 4.350 0.042 0.000 0.267 50 T C 1.747 176.439 174.700 -0.012 0.000 1.046 50 T CA 1.302 63.397 62.100 -0.008 0.000 1.139 50 T CB -0.260 68.605 68.868 -0.005 0.000 0.871 50 T HN 0.314 nan 8.240 nan 0.000 0.454 51 I N 1.599 122.164 120.570 -0.008 0.000 2.226 51 I HA -0.087 4.109 4.170 0.042 0.000 0.245 51 I C 2.229 178.339 176.117 -0.012 0.000 1.100 51 I CA 1.360 62.655 61.300 -0.009 0.000 1.374 51 I CB -0.991 37.008 38.000 -0.002 0.000 1.057 51 I HN 0.277 nan 8.210 nan 0.000 0.413 52 K N 0.648 121.043 120.400 -0.009 0.000 2.152 52 K HA -0.191 4.154 4.320 0.042 0.000 0.206 52 K C 1.988 178.579 176.600 -0.014 0.000 1.048 52 K CA 1.316 57.598 56.287 -0.009 0.000 0.933 52 K CB -0.101 32.395 32.500 -0.007 0.000 0.721 52 K HN 0.408 nan 8.250 nan 0.000 0.447 53 E N 0.312 120.503 120.200 -0.016 0.000 2.106 53 E HA -0.142 4.234 4.350 0.042 0.000 0.192 53 E C 2.033 178.614 176.600 -0.031 0.000 0.984 53 E CA 0.923 57.310 56.400 -0.021 0.000 0.806 53 E CB -0.037 29.650 29.700 -0.021 0.000 0.750 53 E HN 0.333 nan 8.360 nan 0.000 0.458 54 A N 1.059 123.858 122.820 -0.034 0.000 1.930 54 A HA -0.148 4.197 4.320 0.042 0.000 0.217 54 A C 2.141 179.699 177.584 -0.042 0.000 1.175 54 A CA 0.918 52.926 52.037 -0.048 0.000 0.627 54 A CB -0.516 18.453 19.000 -0.051 0.000 0.815 54 A HN 0.132 nan 8.150 nan 0.000 0.443 55 I N 0.071 120.624 120.570 -0.028 0.000 2.179 55 I HA -0.258 3.938 4.170 0.042 0.000 0.242 55 I C 1.799 177.904 176.117 -0.021 0.000 1.088 55 I CA 1.549 62.837 61.300 -0.021 0.000 1.357 55 I CB -0.451 37.542 38.000 -0.011 0.000 1.051 55 I HN 0.246 nan 8.210 nan 0.000 0.409 56 D N 1.077 121.465 120.400 -0.020 0.000 2.144 56 D HA -0.141 4.524 4.640 0.042 0.000 0.199 56 D C 2.258 178.543 176.300 -0.025 0.000 0.984 56 D CA 1.505 55.495 54.000 -0.018 0.000 0.834 56 D CB -0.241 40.550 40.800 -0.016 0.000 0.955 56 D HN 0.353 nan 8.370 nan 0.000 0.465 57 A N 0.410 123.208 122.820 -0.036 0.000 1.933 57 A HA -0.181 4.164 4.320 0.042 0.000 0.218 57 A C 2.353 179.905 177.584 -0.052 0.000 1.175 57 A CA 1.998 54.006 52.037 -0.048 0.000 0.628 57 A CB -0.699 18.261 19.000 -0.066 0.000 0.814 57 A HN 0.213 nan 8.150 nan 0.000 0.444 58 S N -0.490 115.178 115.700 -0.053 0.000 2.348 58 S HA -0.057 4.439 4.470 0.042 0.000 0.221 58 S C 2.228 176.811 174.600 -0.028 0.000 1.033 58 S CA 1.572 59.739 58.200 -0.055 0.000 1.010 58 S CB -0.494 62.677 63.200 -0.049 0.000 0.891 58 S HN 0.841 nan 8.310 nan 0.000 0.442 59 A N 0.633 123.444 122.820 -0.015 0.000 1.978 59 A HA -0.083 4.262 4.320 0.042 0.000 0.220 59 A C 2.053 179.639 177.584 0.003 0.000 1.170 59 A CA 1.898 53.935 52.037 0.001 0.000 0.636 59 A CB -0.527 18.474 19.000 0.002 0.000 0.810 59 A HN 0.476 nan 8.150 nan 0.000 0.448 60 K N -0.128 120.267 120.400 -0.007 0.000 2.057 60 K HA 0.081 4.426 4.320 0.042 0.000 0.206 60 K C 1.992 178.595 176.600 0.004 0.000 1.050 60 K CA 1.352 57.636 56.287 -0.004 0.000 0.935 60 K CB -0.415 32.076 32.500 -0.014 0.000 0.715 60 K HN 0.390 nan 8.250 nan 0.000 0.439 61 A N 0.074 122.889 122.820 -0.008 0.000 2.119 61 A HA -0.022 4.323 4.320 0.042 0.000 0.216 61 A C 1.874 179.494 177.584 0.061 0.000 1.152 61 A CA 0.654 52.693 52.037 0.003 0.000 0.708 61 A CB -0.404 18.563 19.000 -0.055 0.000 0.805 61 A HN 0.259 nan 8.150 nan 0.000 0.460 62 L N 0.089 121.347 121.223 0.058 0.000 1.994 62 L HA -0.131 4.234 4.340 0.042 0.000 0.208 62 L C 2.598 179.543 176.870 0.126 0.000 1.071 62 L CA 2.636 57.541 54.840 0.108 0.000 0.745 62 L CB -1.026 41.076 42.059 0.072 0.000 0.892 62 L HN 0.369 nan 8.230 nan 0.000 0.431 63 S N -0.589 115.158 115.700 0.078 0.000 2.359 63 S HA -0.182 4.313 4.470 0.042 0.000 0.223 63 S C 2.086 176.725 174.600 0.066 0.000 1.039 63 S CA 1.633 59.867 58.200 0.058 0.000 1.042 63 S CB -1.052 62.170 63.200 0.037 0.000 0.915 63 S HN 0.652 nan 8.310 nan 0.000 0.439 64 G N 0.093 108.944 108.800 0.084 0.000 2.408 64 G HA2 -0.190 3.795 3.960 0.042 0.000 0.217 64 G HA3 -0.190 3.795 3.960 0.042 0.000 0.217 64 G C 1.402 176.382 174.900 0.133 0.000 1.150 64 G CA 0.743 45.895 45.100 0.088 0.000 0.776 64 G HN 0.695 nan 8.290 nan 0.000 0.542 65 W N 1.516 122.802 121.300 -0.022 0.000 2.409 65 W HA 0.034 4.719 4.660 0.042 0.000 0.299 65 W C 2.484 178.992 176.519 -0.017 0.000 1.203 65 W CA 1.249 58.579 57.345 -0.025 0.000 1.298 65 W CB -0.037 29.403 29.460 -0.033 0.000 1.127 65 W HN 0.304 nan 8.180 nan 0.000 0.528 66 A N 0.880 123.715 122.820 0.025 0.000 1.972 66 A HA -0.051 4.294 4.320 0.042 0.000 0.219 66 A C 2.052 179.565 177.584 -0.118 0.000 1.169 66 A CA 2.123 54.114 52.037 -0.076 0.000 0.635 66 A CB -1.155 17.857 19.000 0.020 0.000 0.810 66 A HN 0.290 nan 8.150 nan 0.000 0.446 67 A N -0.474 122.299 122.820 -0.077 0.000 2.119 67 A HA 0.079 4.425 4.320 0.042 0.000 0.217 67 A C 1.225 178.741 177.584 -0.113 0.000 1.153 67 A CA 0.393 52.387 52.037 -0.072 0.000 0.692 67 A CB -0.216 18.765 19.000 -0.032 0.000 0.799 67 A HN 0.502 nan 8.150 nan 0.000 0.458 68 K N 1.277 121.567 120.400 -0.182 0.000 2.440 68 K HA 0.163 4.509 4.320 0.042 0.000 0.270 68 K C 0.653 177.125 176.600 -0.214 0.000 0.980 68 K CA 0.571 56.725 56.287 -0.221 0.000 0.953 68 K CB 0.271 32.547 32.500 -0.374 0.000 0.925 68 K HN 0.485 nan 8.250 nan 0.000 0.497 69 T N -1.104 113.351 114.554 -0.165 0.000 2.856 69 T HA 0.123 4.498 4.350 0.042 0.000 0.306 69 T C 1.358 175.949 174.700 -0.182 0.000 1.062 69 T CA -0.173 61.843 62.100 -0.141 0.000 1.083 69 T CB 1.246 70.056 68.868 -0.097 0.000 0.984 69 T HN 0.572 nan 8.240 nan 0.000 0.542 70 A N 1.455 124.186 122.820 -0.148 0.000 1.908 70 A HA -0.097 4.248 4.320 0.042 0.000 0.218 70 A C 2.348 179.855 177.584 -0.128 0.000 1.181 70 A CA 2.000 53.948 52.037 -0.148 0.000 0.627 70 A CB -0.958 17.968 19.000 -0.123 0.000 0.818 70 A HN 1.011 nan 8.150 nan 0.000 0.445 71 K N -0.147 120.193 120.400 -0.099 0.000 2.103 71 K HA -0.219 4.126 4.320 0.042 0.000 0.207 71 K C 1.858 178.417 176.600 -0.069 0.000 1.048 71 K CA 1.820 58.063 56.287 -0.073 0.000 0.930 71 K CB -0.184 32.283 32.500 -0.055 0.000 0.716 71 K HN 0.667 nan 8.250 nan 0.000 0.444 72 E N 0.001 120.142 120.200 -0.098 0.000 2.047 72 E HA -0.138 4.237 4.350 0.042 0.000 0.191 72 E C 2.253 178.787 176.600 -0.109 0.000 0.987 72 E CA 0.939 57.283 56.400 -0.093 0.000 0.799 72 E CB 0.011 29.636 29.700 -0.126 0.000 0.752 72 E HN 0.270 nan 8.360 nan 0.000 0.449 73 R N 0.553 120.912 120.500 -0.236 0.000 2.091 73 R HA -0.129 4.236 4.340 0.042 0.000 0.238 73 R C 2.405 178.706 176.300 0.003 0.000 1.136 73 R CA 1.148 57.093 56.100 -0.258 0.000 0.959 73 R CB -0.384 29.617 30.300 -0.497 0.000 0.856 73 R HN 0.117 nan 8.270 nan 0.000 0.437 74 A N 0.769 123.576 122.820 -0.021 0.000 1.940 74 A HA -0.115 4.230 4.320 0.042 0.000 0.219 74 A C 2.376 180.001 177.584 0.068 0.000 1.176 74 A CA 1.861 53.913 52.037 0.026 0.000 0.631 74 A CB -1.073 17.913 19.000 -0.024 0.000 0.814 74 A HN 0.490 nan 8.150 nan 0.000 0.446 75 G N -0.046 108.786 108.800 0.053 0.000 2.421 75 G HA2 -0.171 3.814 3.960 0.042 0.000 0.216 75 G HA3 -0.171 3.814 3.960 0.042 0.000 0.216 75 G C 1.537 176.514 174.900 0.128 0.000 1.171 75 G CA 1.088 46.233 45.100 0.075 0.000 0.775 75 G HN 0.477 nan 8.290 nan 0.000 0.543 76 I N 0.348 121.010 120.570 0.153 0.000 2.179 76 I HA -0.135 4.060 4.170 0.042 0.000 0.242 76 I C 2.741 179.023 176.117 0.275 0.000 1.088 76 I CA 0.733 62.160 61.300 0.212 0.000 1.357 76 I CB -0.229 37.938 38.000 0.279 0.000 1.051 76 I HN 0.126 nan 8.210 nan 0.000 0.409 77 L N 0.166 121.573 121.223 0.306 0.000 2.046 77 L HA -0.216 4.150 4.340 0.042 0.000 0.208 77 L C 2.764 179.850 176.870 0.359 0.000 1.077 77 L CA 1.320 56.392 54.840 0.387 0.000 0.747 77 L CB -0.570 41.692 42.059 0.340 0.000 0.896 77 L HN 0.202 nan 8.230 nan 0.000 0.432 78 R N 0.551 121.202 120.500 0.251 0.000 2.096 78 R HA -0.218 4.147 4.340 0.042 0.000 0.235 78 R C 2.309 178.801 176.300 0.320 0.000 1.127 78 R CA 1.541 57.801 56.100 0.266 0.000 0.968 78 R CB -0.032 30.372 30.300 0.174 0.000 0.861 78 R HN 0.159 nan 8.270 nan 0.000 0.440 79 K N -0.579 119.979 120.400 0.264 0.000 2.032 79 K HA -0.213 4.133 4.320 0.042 0.000 0.209 79 K C 1.709 178.493 176.600 0.306 0.000 1.048 79 K CA 1.763 58.189 56.287 0.233 0.000 0.927 79 K CB -0.331 32.282 32.500 0.188 0.000 0.712 79 K HN 0.251 nan 8.250 nan 0.000 0.441 80 W N 0.760 122.145 121.300 0.141 0.000 2.335 80 W HA -0.242 4.442 4.660 0.041 0.000 0.311 80 W C 1.800 178.413 176.519 0.157 0.000 1.213 80 W CA 1.253 58.677 57.345 0.131 0.000 1.274 80 W CB -1.004 28.534 29.460 0.131 0.000 1.148 80 W HN 0.133 nan 8.180 nan 0.000 0.498 81 F N 1.944 121.951 119.950 0.094 0.000 2.091 81 F HA -0.267 4.288 4.527 0.047 0.000 0.299 81 F C 2.066 177.861 175.800 -0.007 0.000 1.103 81 F CA 2.656 60.626 58.000 -0.051 0.000 1.228 81 F CB -0.892 38.109 39.000 0.001 0.000 0.984 81 F HN -0.233 nan 8.300 nan 0.000 0.477 82 D N 0.611 120.962 120.400 -0.082 0.000 2.117 82 D HA -0.155 4.510 4.640 0.042 0.000 0.197 82 D C 2.479 178.691 176.300 -0.147 0.000 0.987 82 D CA 1.521 55.390 54.000 -0.219 0.000 0.829 82 D CB -0.496 40.307 40.800 0.004 0.000 0.961 82 D HN 0.359 nan 8.370 nan 0.000 0.460 83 L N 0.369 121.588 121.223 -0.007 0.000 2.046 83 L HA -0.130 4.235 4.340 0.042 0.000 0.208 83 L C 2.517 179.376 176.870 -0.017 0.000 1.077 83 L CA 0.674 55.534 54.840 0.034 0.000 0.747 83 L CB -0.248 41.900 42.059 0.149 0.000 0.896 83 L HN 0.016 nan 8.230 nan 0.000 0.432 84 I N -0.536 119.992 120.570 -0.070 0.000 2.179 84 I HA -0.311 3.884 4.170 0.042 0.000 0.242 84 I C 2.396 178.427 176.117 -0.143 0.000 1.088 84 I CA 1.075 62.310 61.300 -0.107 0.000 1.357 84 I CB -0.227 37.659 38.000 -0.190 0.000 1.051 84 I HN 0.175 nan 8.210 nan 0.000 0.409 85 I N 1.098 121.506 120.570 -0.270 0.000 2.163 85 I HA -0.281 3.915 4.170 0.042 0.000 0.243 85 I C 2.857 178.889 176.117 -0.142 0.000 1.085 85 I CA 1.794 62.942 61.300 -0.253 0.000 1.347 85 I CB -1.583 36.156 38.000 -0.435 0.000 1.044 85 I HN 0.193 nan 8.210 nan 0.000 0.408 86 A N 0.725 123.471 122.820 -0.124 0.000 1.933 86 A HA -0.167 4.178 4.320 0.042 0.000 0.218 86 A C 1.751 179.313 177.584 -0.037 0.000 1.175 86 A CA 1.522 53.520 52.037 -0.065 0.000 0.628 86 A CB -0.584 18.390 19.000 -0.044 0.000 0.814 86 A HN 0.501 nan 8.150 nan 0.000 0.444 87 N N -0.207 118.476 118.700 -0.029 0.000 2.279 87 N HA 0.289 5.054 4.740 0.042 0.000 0.226 87 N C 1.308 176.814 175.510 -0.007 0.000 1.126 87 N CA 0.668 53.713 53.050 -0.008 0.000 0.846 87 N CB 0.395 38.889 38.487 0.012 0.000 1.050 87 N HN 0.461 nan 8.380 nan 0.000 0.502 88 A N 1.115 123.923 122.820 -0.021 0.000 1.908 88 A HA -0.182 4.163 4.320 0.042 0.000 0.218 88 A C 1.798 179.385 177.584 0.005 0.000 1.181 88 A CA 1.418 53.448 52.037 -0.011 0.000 0.627 88 A CB -0.100 18.889 19.000 -0.020 0.000 0.818 88 A HN 0.107 nan 8.150 nan 0.000 0.445 89 D N 0.085 120.487 120.400 0.002 0.000 2.097 89 D HA -0.119 4.546 4.640 0.042 0.000 0.195 89 D C 1.430 177.737 176.300 0.011 0.000 0.989 89 D CA 1.454 55.459 54.000 0.007 0.000 0.827 89 D CB -0.498 40.304 40.800 0.004 0.000 0.966 89 D HN 0.350 nan 8.370 nan 0.000 0.456 90 D N 0.275 120.680 120.400 0.009 0.000 2.123 90 D HA -0.097 4.568 4.640 0.042 0.000 0.196 90 D C 2.260 178.571 176.300 0.019 0.000 0.992 90 D CA 0.471 54.478 54.000 0.011 0.000 0.833 90 D CB -0.269 40.536 40.800 0.008 0.000 0.954 90 D HN 0.268 nan 8.370 nan 0.000 0.455 91 I N 0.881 121.466 120.570 0.024 0.000 2.252 91 I HA -0.225 3.971 4.170 0.042 0.000 0.245 91 I C 2.441 178.581 176.117 0.038 0.000 1.102 91 I CA 1.037 62.358 61.300 0.036 0.000 1.385 91 I CB -0.239 37.785 38.000 0.040 0.000 1.064 91 I HN -0.085 nan 8.210 nan 0.000 0.414 92 A N 0.591 123.431 122.820 0.034 0.000 1.972 92 A HA -0.199 4.146 4.320 0.042 0.000 0.219 92 A C 2.240 179.844 177.584 0.032 0.000 1.169 92 A CA 1.529 53.588 52.037 0.037 0.000 0.635 92 A CB -0.677 18.343 19.000 0.033 0.000 0.810 92 A HN 0.388 nan 8.150 nan 0.000 0.446 93 L N -0.076 121.162 121.223 0.026 0.000 2.044 93 L HA -0.024 4.341 4.340 0.042 0.000 0.205 93 L C 2.204 179.089 176.870 0.025 0.000 1.075 93 L CA 1.567 56.421 54.840 0.023 0.000 0.747 93 L CB -0.564 41.505 42.059 0.016 0.000 0.903 93 L HN 0.421 nan 8.230 nan 0.000 0.435 94 I N -0.928 119.657 120.570 0.026 0.000 2.151 94 I HA -0.394 3.801 4.170 0.042 0.000 0.243 94 I C 2.622 178.760 176.117 0.036 0.000 1.080 94 I CA 2.115 63.432 61.300 0.029 0.000 1.339 94 I CB -0.326 37.694 38.000 0.032 0.000 1.039 94 I HN 0.416 nan 8.210 nan 0.000 0.409 95 M N 0.185 119.810 119.600 0.042 0.000 2.059 95 M HA -0.233 4.273 4.480 0.042 0.000 0.259 95 M C 2.425 178.748 176.300 0.037 0.000 1.072 95 M CA 2.228 57.556 55.300 0.047 0.000 1.117 95 M CB -0.282 32.350 32.600 0.054 0.000 1.320 95 M HN 0.152 nan 8.290 nan 0.000 0.408 96 T N 0.601 115.175 114.554 0.033 0.000 2.737 96 T HA -0.147 4.228 4.350 0.042 0.000 0.269 96 T C 1.793 176.509 174.700 0.026 0.000 1.040 96 T CA 1.863 63.980 62.100 0.029 0.000 1.142 96 T CB -0.302 68.584 68.868 0.030 0.000 0.861 96 T HN 0.493 nan 8.240 nan 0.000 0.456 97 S N 1.398 117.113 115.700 0.025 0.000 2.348 97 S HA -0.158 4.337 4.470 0.042 0.000 0.221 97 S C 2.168 176.775 174.600 0.013 0.000 1.033 97 S CA 1.590 59.802 58.200 0.020 0.000 1.010 97 S CB -0.309 62.902 63.200 0.018 0.000 0.891 97 S HN 0.848 nan 8.310 nan 0.000 0.442 98 E N 0.212 120.423 120.200 0.019 0.000 2.230 98 E HA -0.017 4.358 4.350 0.042 0.000 0.192 98 E C 2.081 178.686 176.600 0.010 0.000 0.987 98 E CA 0.570 56.978 56.400 0.014 0.000 0.841 98 E CB -0.085 29.633 29.700 0.031 0.000 0.783 98 E HN 0.329 nan 8.360 nan 0.000 0.481 99 Q N 0.163 119.978 119.800 0.024 0.000 2.462 99 Q HA 0.084 4.449 4.340 0.042 0.000 0.224 99 Q C 1.317 177.323 176.000 0.011 0.000 0.911 99 Q CA 1.569 57.397 55.803 0.041 0.000 0.925 99 Q CB 1.165 29.946 28.738 0.072 0.000 1.063 99 Q HN 0.449 nan 8.270 nan 0.000 0.572 100 G N 1.578 110.382 108.800 0.006 0.000 2.352 100 G HA2 -0.229 3.756 3.960 0.042 0.000 0.204 100 G HA3 -0.229 3.756 3.960 0.042 0.000 0.204 100 G C -0.014 174.899 174.900 0.021 0.000 1.004 100 G CA 0.104 45.202 45.100 -0.002 0.000 0.648 100 G HN 0.405 nan 8.290 nan 0.000 0.491 101 K N 1.397 121.806 120.400 0.014 0.000 2.319 101 K HA 0.493 4.838 4.320 0.042 0.000 0.265 101 K C -2.689 173.927 176.600 0.027 0.000 1.000 101 K CA -1.204 55.090 56.287 0.011 0.000 0.943 101 K CB 0.559 33.044 32.500 -0.025 0.000 0.950 101 K HN 0.092 nan 8.250 nan 0.000 0.485 102 P HA -0.029 nan 4.420 nan 0.000 0.269 102 P C 0.732 178.048 177.300 0.028 0.000 1.209 102 P CA -0.111 63.008 63.100 0.033 0.000 0.776 102 P CB 0.459 32.177 31.700 0.030 0.000 0.876 103 L N 2.044 123.283 121.223 0.027 0.000 2.064 103 L HA -0.337 4.028 4.340 0.042 0.000 0.216 103 L C 2.251 179.137 176.870 0.026 0.000 1.077 103 L CA 2.307 57.163 54.840 0.026 0.000 0.766 103 L CB -0.924 41.148 42.059 0.021 0.000 0.890 103 L HN 0.453 nan 8.230 nan 0.000 0.435 104 A N -0.814 122.020 122.820 0.023 0.000 1.969 104 A HA -0.186 4.159 4.320 0.042 0.000 0.218 104 A C 2.167 179.769 177.584 0.030 0.000 1.169 104 A CA 1.467 53.517 52.037 0.023 0.000 0.635 104 A CB -0.301 18.709 19.000 0.017 0.000 0.810 104 A HN 0.469 nan 8.150 nan 0.000 0.445 105 E N -0.370 119.848 120.200 0.031 0.000 2.076 105 E HA -0.019 4.357 4.350 0.042 0.000 0.190 105 E C 2.362 178.995 176.600 0.055 0.000 0.979 105 E CA 0.718 57.141 56.400 0.039 0.000 0.807 105 E CB -0.221 29.495 29.700 0.027 0.000 0.761 105 E HN 0.594 nan 8.360 nan 0.000 0.454 106 A N 1.661 124.509 122.820 0.046 0.000 1.877 106 A HA -0.214 4.131 4.320 0.042 0.000 0.216 106 A C 2.108 179.734 177.584 0.070 0.000 1.186 106 A CA 1.543 53.615 52.037 0.058 0.000 0.620 106 A CB -0.459 18.567 19.000 0.043 0.000 0.822 106 A HN 0.063 nan 8.150 nan 0.000 0.443 107 R N -0.688 119.844 120.500 0.053 0.000 2.096 107 R HA -0.098 4.267 4.340 0.042 0.000 0.235 107 R C 2.255 178.594 176.300 0.064 0.000 1.127 107 R CA 1.400 57.529 56.100 0.050 0.000 0.968 107 R CB -0.627 29.693 30.300 0.033 0.000 0.861 107 R HN 0.483 nan 8.270 nan 0.000 0.440 108 G N 0.457 109.297 108.800 0.066 0.000 2.418 108 G HA2 -0.322 3.663 3.960 0.042 0.000 0.217 108 G HA3 -0.322 3.663 3.960 0.042 0.000 0.217 108 G C 1.245 176.225 174.900 0.133 0.000 1.158 108 G CA 0.849 45.995 45.100 0.076 0.000 0.771 108 G HN 0.500 nan 8.290 nan 0.000 0.545 109 E N 0.053 120.350 120.200 0.162 0.000 2.106 109 E HA -0.085 4.290 4.350 0.042 0.000 0.192 109 E C 2.591 179.343 176.600 0.253 0.000 0.984 109 E CA 0.908 57.471 56.400 0.272 0.000 0.806 109 E CB -0.046 29.846 29.700 0.319 0.000 0.750 109 E HN 0.265 nan 8.360 nan 0.000 0.458 110 V N 1.098 121.104 119.914 0.155 0.000 2.343 110 V HA -0.248 3.897 4.120 0.042 0.000 0.247 110 V C 2.328 178.481 176.094 0.098 0.000 1.051 110 V CA 1.098 63.461 62.300 0.104 0.000 1.036 110 V CB -0.399 31.461 31.823 0.060 0.000 0.654 110 V HN 0.291 nan 8.190 nan 0.000 0.451 111 L N -1.079 120.211 121.223 0.112 0.000 2.056 111 L HA -0.113 4.252 4.340 0.042 0.000 0.207 111 L C 2.294 179.257 176.870 0.156 0.000 1.078 111 L CA 1.807 56.712 54.840 0.108 0.000 0.749 111 L CB -1.470 40.642 42.059 0.088 0.000 0.901 111 L HN 0.471 nan 8.230 nan 0.000 0.433 112 Y N 0.675 121.003 120.300 0.047 0.000 2.114 112 Y HA -0.315 4.260 4.550 0.042 0.000 0.282 112 Y C 2.401 178.389 175.900 0.146 0.000 1.165 112 Y CA 1.780 59.903 58.100 0.037 0.000 1.148 112 Y CB -0.485 37.998 38.460 0.037 0.000 0.972 112 Y HN 0.117 nan 8.280 nan 0.000 0.504 113 A N 0.707 123.570 122.820 0.071 0.000 1.877 113 A HA -0.128 4.217 4.320 0.042 0.000 0.216 113 A C 2.466 180.088 177.584 0.063 0.000 1.186 113 A CA 2.177 54.240 52.037 0.043 0.000 0.620 113 A CB -1.616 17.407 19.000 0.039 0.000 0.822 113 A HN 0.674 nan 8.150 nan 0.000 0.443 114 A N 0.311 123.167 122.820 0.061 0.000 1.972 114 A HA -0.107 4.238 4.320 0.042 0.000 0.219 114 A C 2.480 180.192 177.584 0.214 0.000 1.169 114 A CA 2.339 54.466 52.037 0.150 0.000 0.635 114 A CB -0.982 18.117 19.000 0.164 0.000 0.810 114 A HN 1.085 nan 8.150 nan 0.000 0.446 115 S N -0.898 114.832 115.700 0.050 0.000 2.419 115 S HA -0.141 4.355 4.470 0.042 0.000 0.233 115 S C 1.660 176.056 174.600 -0.340 0.000 1.016 115 S CA 1.349 59.440 58.200 -0.181 0.000 0.974 115 S CB -0.825 62.220 63.200 -0.258 0.000 0.786 115 S HN 0.390 nan 8.310 nan 0.000 0.492 116 F N 1.716 121.592 119.950 -0.124 0.000 2.171 116 F HA 0.136 4.686 4.527 0.040 0.000 0.300 116 F C 2.195 178.069 175.800 0.124 0.000 1.090 116 F CA 0.861 58.868 58.000 0.012 0.000 1.293 116 F CB -0.503 38.510 39.000 0.022 0.000 1.013 116 F HN 0.204 nan 8.300 nan 0.000 0.486 117 I N -0.353 120.308 120.570 0.152 0.000 2.252 117 I HA -0.236 3.960 4.170 0.042 0.000 0.245 117 I C 2.518 178.624 176.117 -0.018 0.000 1.102 117 I CA 1.390 62.756 61.300 0.111 0.000 1.385 117 I CB -0.483 37.503 38.000 -0.023 0.000 1.064 117 I HN 0.160 nan 8.210 nan 0.000 0.414 118 E N 1.057 121.046 120.200 -0.352 0.000 2.031 118 E HA -0.289 4.086 4.350 0.042 0.000 0.193 118 E C 2.202 178.629 176.600 -0.289 0.000 0.994 118 E CA 1.645 57.667 56.400 -0.630 0.000 0.800 118 E CB -0.327 28.587 29.700 -1.309 0.000 0.752 118 E HN 0.571 nan 8.360 nan 0.000 0.447 119 W N 0.429 121.473 121.300 -0.426 0.000 2.302 119 W HA -0.287 4.391 4.660 0.030 0.000 0.320 119 W C 1.634 177.904 176.519 -0.416 0.000 1.241 119 W CA 1.502 58.567 57.345 -0.467 0.000 1.264 119 W CB -0.517 28.543 29.460 -0.666 0.000 1.154 119 W HN 0.154 nan 8.180 nan 0.000 0.483 120 F N 0.688 120.643 119.950 0.010 0.000 2.456 120 F HA 0.010 4.560 4.527 0.037 0.000 0.298 120 F C 2.628 178.370 175.800 -0.098 0.000 1.104 120 F CA 1.412 59.377 58.000 -0.057 0.000 1.435 120 F CB -1.371 37.693 39.000 0.107 0.000 1.078 120 F HN -0.103 nan 8.300 nan 0.000 0.546 121 A N 0.250 123.099 122.820 0.048 0.000 1.902 121 A HA -0.204 4.142 4.320 0.042 0.000 0.217 121 A C 2.133 179.656 177.584 -0.103 0.000 1.181 121 A CA 1.834 53.876 52.037 0.007 0.000 0.623 121 A CB -0.661 18.346 19.000 0.012 0.000 0.818 121 A HN 0.424 nan 8.150 nan 0.000 0.443 122 E N -0.384 119.681 120.200 -0.225 0.000 2.072 122 E HA -0.147 4.229 4.350 0.042 0.000 0.191 122 E C 1.862 178.242 176.600 -0.366 0.000 0.985 122 E CA 0.999 57.215 56.400 -0.307 0.000 0.801 122 E CB -0.130 29.327 29.700 -0.406 0.000 0.750 122 E HN 0.518 nan 8.360 nan 0.000 0.452 123 E N 0.670 120.598 120.200 -0.454 0.000 2.204 123 E HA -0.129 4.246 4.350 0.042 0.000 0.194 123 E C 2.052 178.537 176.600 -0.192 0.000 0.989 123 E CA 0.735 56.918 56.400 -0.361 0.000 0.824 123 E CB -0.133 29.420 29.700 -0.246 0.000 0.756 123 E HN 0.239 nan 8.360 nan 0.000 0.477 124 A N 1.819 124.571 122.820 -0.114 0.000 1.917 124 A HA -0.226 4.120 4.320 0.042 0.000 0.219 124 A C 1.933 179.425 177.584 -0.154 0.000 1.182 124 A CA 1.622 53.604 52.037 -0.092 0.000 0.633 124 A CB -0.358 18.608 19.000 -0.058 0.000 0.819 124 A HN 0.134 nan 8.150 nan 0.000 0.448 125 K N -0.996 119.297 120.400 -0.180 0.000 2.487 125 K HA 0.088 4.433 4.320 0.042 0.000 0.192 125 K C 0.549 176.966 176.600 -0.305 0.000 1.027 125 K CA 0.374 56.550 56.287 -0.185 0.000 1.054 125 K CB 0.141 32.560 32.500 -0.135 0.000 0.824 125 K HN 0.395 nan 8.250 nan 0.000 0.510 126 R N 0.541 120.769 120.500 -0.452 0.000 2.659 126 R HA 0.146 4.512 4.340 0.042 0.000 0.418 126 R C -0.632 175.103 176.300 -0.942 0.000 1.076 126 R CA -0.181 55.355 56.100 -0.940 0.000 1.093 126 R CB 1.096 31.021 30.300 -0.625 0.000 1.400 126 R HN -0.133 nan 8.270 nan 0.000 0.583 127 V N 2.892 122.496 119.914 -0.518 0.000 2.341 127 V HA 0.049 4.195 4.120 0.042 0.000 0.248 127 V C -0.398 175.550 176.094 -0.242 0.000 1.107 127 V CA 0.106 62.233 62.300 -0.288 0.000 1.069 127 V CB -0.887 30.860 31.823 -0.127 0.000 1.177 127 V HN 0.146 nan 8.190 nan 0.000 0.492 128 Y N 2.723 123.026 120.300 0.004 0.000 2.308 128 Y HA 0.630 5.200 4.550 0.032 0.000 0.329 128 Y C 1.012 176.922 175.900 0.016 0.000 1.111 128 Y CA -0.325 57.777 58.100 0.003 0.000 1.179 128 Y CB 1.133 39.592 38.460 -0.002 0.000 1.201 128 Y HN 0.585 nan 8.280 nan 0.000 0.483 129 G N 1.550 110.464 108.800 0.191 0.000 2.568 129 G HA2 0.481 4.466 3.960 0.042 0.000 0.293 129 G HA3 0.481 4.466 3.960 0.042 0.000 0.293 129 G C -0.977 173.986 174.900 0.104 0.000 1.347 129 G CA -0.776 44.396 45.100 0.121 0.000 1.039 129 G HN 0.537 nan 8.290 nan 0.000 0.523 130 D N -0.790 119.656 120.400 0.076 0.000 2.490 130 D HA 0.493 5.158 4.640 0.042 0.000 0.232 130 D C -0.424 175.906 176.300 0.049 0.000 1.053 130 D CA -0.213 53.819 54.000 0.053 0.000 0.914 130 D CB 1.965 42.794 40.800 0.048 0.000 1.431 130 D HN 0.520 nan 8.370 nan 0.000 0.483 131 T N -1.781 112.792 114.554 0.032 0.000 2.829 131 T HA 0.746 5.122 4.350 0.042 0.000 0.280 131 T C -0.136 174.581 174.700 0.029 0.000 0.999 131 T CA -0.698 61.422 62.100 0.034 0.000 0.983 131 T CB 0.795 69.674 68.868 0.018 0.000 0.968 131 T HN 0.271 nan 8.240 nan 0.000 0.446 132 I N 3.233 123.827 120.570 0.039 0.000 2.465 132 I HA 0.396 4.592 4.170 0.042 0.000 0.291 132 I C -2.420 173.715 176.117 0.031 0.000 1.014 132 I CA -2.911 58.404 61.300 0.024 0.000 1.093 132 I CB 2.345 40.349 38.000 0.006 0.000 1.267 132 I HN 0.432 nan 8.210 nan 0.000 0.431 133 P HA 0.054 nan 4.420 nan 0.000 0.263 133 P C -0.629 176.693 177.300 0.036 0.000 1.195 133 P CA -0.113 63.004 63.100 0.027 0.000 0.762 133 P CB 0.495 32.206 31.700 0.017 0.000 0.799 134 A N 6.084 128.936 122.820 0.055 0.000 2.409 134 A HA 0.334 4.679 4.320 0.042 0.000 0.267 134 A C -1.059 176.554 177.584 0.048 0.000 1.127 134 A CA -0.884 51.193 52.037 0.066 0.000 0.795 134 A CB -0.428 18.628 19.000 0.093 0.000 1.061 134 A HN 0.438 nan 8.150 nan 0.000 0.502 135 P HA -0.092 nan 4.420 nan 0.000 0.222 135 P C 0.048 177.365 177.300 0.029 0.000 1.147 135 P CA 1.235 64.352 63.100 0.028 0.000 0.790 135 P CB 0.235 31.948 31.700 0.023 0.000 0.780 136 Q N -0.402 119.420 119.800 0.036 0.000 2.342 136 Q HA 0.260 4.625 4.340 0.042 0.000 0.267 136 Q C -0.290 175.728 176.000 0.031 0.000 1.038 136 Q CA -0.994 54.825 55.803 0.027 0.000 0.832 136 Q CB 1.314 30.066 28.738 0.022 0.000 1.323 136 Q HN 0.012 nan 8.270 nan 0.000 0.448 137 N N 0.247 118.956 118.700 0.014 0.000 2.381 137 N HA 0.051 4.816 4.740 0.042 0.000 0.241 137 N C 0.856 176.341 175.510 -0.040 0.000 1.279 137 N CA 1.443 54.497 53.050 0.007 0.000 0.896 137 N CB 0.657 39.137 38.487 -0.011 0.000 1.118 137 N HN 0.963 nan 8.380 nan 0.000 0.438 138 G N 0.231 108.975 108.800 -0.092 0.000 2.143 138 G HA2 -0.264 3.721 3.960 0.042 0.000 0.248 138 G HA3 -0.264 3.721 3.960 0.042 0.000 0.248 138 G C -0.149 174.676 174.900 -0.125 0.000 0.991 138 G CA 0.194 45.066 45.100 -0.382 0.000 0.689 138 G HN 0.606 nan 8.290 nan 0.000 0.522 139 Q N -1.115 118.767 119.800 0.137 0.000 2.421 139 Q HA 0.717 5.082 4.340 0.042 0.000 0.280 139 Q C -0.498 175.638 176.000 0.226 0.000 1.085 139 Q CA -1.072 54.845 55.803 0.189 0.000 0.807 139 Q CB 1.870 30.671 28.738 0.106 0.000 1.405 139 Q HN 0.170 nan 8.270 nan 0.000 0.419 140 R N 1.491 122.098 120.500 0.177 0.000 2.628 140 R HA 0.579 4.944 4.340 0.042 0.000 0.288 140 R C -1.268 175.098 176.300 0.110 0.000 0.980 140 R CA -0.613 55.555 56.100 0.113 0.000 0.891 140 R CB 1.434 31.760 30.300 0.043 0.000 1.188 140 R HN 0.573 nan 8.270 nan 0.000 0.450 141 L N 1.933 123.230 121.223 0.124 0.000 2.313 141 L HA 0.586 4.951 4.340 0.042 0.000 0.283 141 L C -0.017 176.944 176.870 0.152 0.000 1.013 141 L CA -0.608 54.350 54.840 0.196 0.000 0.816 141 L CB 2.085 44.282 42.059 0.230 0.000 1.236 141 L HN 0.441 nan 8.230 nan 0.000 0.419 142 T N 1.967 116.624 114.554 0.172 0.000 2.893 142 T HA 0.634 5.009 4.350 0.042 0.000 0.291 142 T C -0.531 174.274 174.700 0.175 0.000 1.028 142 T CA -0.477 61.697 62.100 0.124 0.000 0.995 142 T CB 2.689 71.597 68.868 0.067 0.000 1.051 142 T HN 0.204 nan 8.240 nan 0.000 0.470 143 V N 3.905 123.896 119.914 0.129 0.000 2.531 143 V HA 0.644 4.789 4.120 0.042 0.000 0.301 143 V C -0.224 175.924 176.094 0.090 0.000 1.034 143 V CA -0.884 61.492 62.300 0.126 0.000 0.865 143 V CB 1.221 33.107 31.823 0.106 0.000 0.995 143 V HN 0.847 nan 8.190 nan 0.000 0.424 144 I N 2.013 122.631 120.570 0.080 0.000 3.067 144 I HA 0.821 5.017 4.170 0.042 0.000 0.312 144 I C -0.506 175.647 176.117 0.059 0.000 1.073 144 I CA -1.190 60.147 61.300 0.062 0.000 1.016 144 I CB 2.386 40.412 38.000 0.043 0.000 1.227 144 I HN 0.415 nan 8.210 nan 0.000 0.456 145 R N 2.149 122.677 120.500 0.048 0.000 2.532 145 R HA 0.556 4.921 4.340 0.042 0.000 0.297 145 R C -1.315 175.005 176.300 0.033 0.000 0.984 145 R CA -0.592 55.535 56.100 0.046 0.000 0.884 145 R CB 2.326 32.656 30.300 0.050 0.000 1.182 145 R HN 0.666 nan 8.270 nan 0.000 0.442 146 Q N 2.562 122.384 119.800 0.037 0.000 2.433 146 Q HA 0.445 4.810 4.340 0.042 0.000 0.279 146 Q C -2.476 173.551 176.000 0.045 0.000 1.105 146 Q CA -2.477 53.344 55.803 0.031 0.000 0.815 146 Q CB 2.757 31.511 28.738 0.026 0.000 1.403 146 Q HN 0.311 nan 8.270 nan 0.000 0.435 147 P HA -0.094 nan 4.420 nan 0.000 0.262 147 P C 0.543 177.888 177.300 0.076 0.000 1.182 147 P CA 0.298 63.444 63.100 0.077 0.000 0.761 147 P CB 0.698 32.447 31.700 0.081 0.000 0.795 148 V N 2.440 122.409 119.914 0.091 0.000 2.332 148 V HA -0.074 4.071 4.120 0.042 0.000 0.248 148 V C 1.651 177.787 176.094 0.070 0.000 1.055 148 V CA 2.608 64.951 62.300 0.070 0.000 1.038 148 V CB -1.570 30.289 31.823 0.061 0.000 0.651 148 V HN 1.059 nan 8.190 nan 0.000 0.450 149 G N -1.339 107.516 108.800 0.092 0.000 2.217 149 G HA2 -0.058 3.927 3.960 0.042 0.000 0.173 149 G HA3 -0.058 3.927 3.960 0.042 0.000 0.173 149 G C -0.700 174.250 174.900 0.082 0.000 1.324 149 G CA -0.312 44.835 45.100 0.078 0.000 1.225 149 G HN 0.193 nan 8.290 nan 0.000 0.494 150 V N 2.401 122.349 119.914 0.057 0.000 2.479 150 V HA 0.496 4.641 4.120 0.042 0.000 0.281 150 V C 1.068 177.197 176.094 0.058 0.000 1.031 150 V CA 0.990 63.317 62.300 0.044 0.000 1.038 150 V CB 0.269 32.105 31.823 0.023 0.000 0.981 150 V HN 1.304 nan 8.190 nan 0.000 0.478 151 T N 2.666 117.262 114.554 0.071 0.000 2.908 151 T HA 0.873 5.249 4.350 0.042 0.000 0.290 151 T C -0.491 174.255 174.700 0.077 0.000 1.034 151 T CA -0.475 61.687 62.100 0.103 0.000 1.010 151 T CB 2.157 71.150 68.868 0.209 0.000 1.068 151 T HN 0.956 nan 8.240 nan 0.000 0.481 152 A N 0.946 123.817 122.820 0.086 0.000 2.365 152 A HA 0.943 5.289 4.320 0.042 0.000 0.318 152 A C -0.304 177.343 177.584 0.105 0.000 1.091 152 A CA -0.860 51.221 52.037 0.074 0.000 0.763 152 A CB 1.281 20.316 19.000 0.058 0.000 1.248 152 A HN 1.598 nan 8.150 nan 0.000 0.442 153 A N 1.692 124.569 122.820 0.096 0.000 2.371 153 A HA 0.785 5.130 4.320 0.042 0.000 0.311 153 A C -0.924 176.730 177.584 0.116 0.000 1.068 153 A CA -0.345 51.758 52.037 0.110 0.000 0.744 153 A CB 0.719 19.767 19.000 0.081 0.000 1.239 153 A HN 0.746 nan 8.150 nan 0.000 0.435 154 I N 2.418 123.087 120.570 0.165 0.000 2.447 154 I HA 0.459 4.654 4.170 0.042 0.000 0.287 154 I C -0.103 176.078 176.117 0.106 0.000 1.023 154 I CA -0.308 61.116 61.300 0.207 0.000 1.083 154 I CB 2.526 40.756 38.000 0.384 0.000 1.245 154 I HN 0.785 nan 8.210 nan 0.000 0.434 155 T N 3.828 118.411 114.554 0.049 0.000 2.893 155 T HA 0.691 5.067 4.350 0.042 0.000 0.291 155 T C -2.868 171.812 174.700 -0.032 0.000 1.028 155 T CA -2.041 60.034 62.100 -0.042 0.000 0.995 155 T CB 2.376 71.242 68.868 -0.004 0.000 1.051 155 T HN 0.204 nan 8.240 nan 0.000 0.470 156 P HA 0.289 nan 4.420 nan 0.000 0.284 156 P C 0.919 178.180 177.300 -0.064 0.000 1.287 156 P CA -0.935 62.087 63.100 -0.129 0.000 0.824 156 P CB 0.968 32.484 31.700 -0.307 0.000 1.180 157 W N 1.538 122.863 121.300 0.042 0.000 2.584 157 W HA -0.048 4.638 4.660 0.044 0.000 0.264 157 W C 0.730 177.246 176.519 -0.006 0.000 1.264 157 W CA 0.831 58.191 57.345 0.026 0.000 1.306 157 W CB -1.804 27.668 29.460 0.021 0.000 1.110 157 W HN 0.265 nan 8.180 nan 0.000 0.606 158 N N 1.078 119.424 118.700 -0.589 0.000 2.446 158 N HA -0.094 4.672 4.740 0.042 0.000 0.179 158 N C -0.479 174.636 175.510 -0.658 0.000 1.054 158 N CA 0.409 53.093 53.050 -0.609 0.000 0.905 158 N CB -1.039 36.862 38.487 -0.977 0.000 0.973 158 N HN 0.040 nan 8.380 nan 0.000 0.448 159 F N 0.399 120.285 119.950 -0.107 0.000 2.809 159 F HA 0.415 4.969 4.527 0.045 0.000 0.369 159 F C -1.924 173.875 175.800 -0.002 0.000 1.225 159 F CA -1.865 56.120 58.000 -0.024 0.000 1.201 159 F CB 2.253 41.242 39.000 -0.019 0.000 1.527 159 F HN -0.140 nan 8.300 nan 0.000 0.565 160 P HA 0.055 nan 4.420 nan 0.000 0.245 160 P C 0.873 178.241 177.300 0.113 0.000 1.212 160 P CA 0.733 63.902 63.100 0.115 0.000 0.774 160 P CB 0.615 32.382 31.700 0.111 0.000 0.999 161 A N 0.263 123.162 122.820 0.131 0.000 1.969 161 A HA 0.446 4.791 4.320 0.042 0.000 0.205 161 A C 2.283 179.904 177.584 0.062 0.000 1.364 161 A CA 0.890 52.986 52.037 0.099 0.000 0.756 161 A CB -1.074 17.987 19.000 0.102 0.000 0.988 161 A HN 0.105 nan 8.150 nan 0.000 0.490 162 A N -0.499 122.378 122.820 0.095 0.000 1.969 162 A HA -0.025 4.321 4.320 0.042 0.000 0.218 162 A C 2.048 179.526 177.584 -0.176 0.000 1.169 162 A CA 1.738 53.747 52.037 -0.048 0.000 0.635 162 A CB -0.501 18.521 19.000 0.036 0.000 0.810 162 A HN 0.388 nan 8.150 nan 0.000 0.445 163 M N -0.489 119.074 119.600 -0.061 0.000 2.374 163 M HA 0.023 4.529 4.480 0.042 0.000 0.264 163 M C 1.898 178.141 176.300 -0.095 0.000 1.067 163 M CA 1.017 56.251 55.300 -0.110 0.000 1.103 163 M CB -1.106 31.462 32.600 -0.053 0.000 1.402 163 M HN 0.429 nan 8.290 nan 0.000 0.444 164 I N -0.020 120.525 120.570 -0.042 0.000 2.277 164 I HA -0.206 3.990 4.170 0.042 0.000 0.243 164 I C 2.497 178.599 176.117 -0.025 0.000 1.094 164 I CA 1.653 62.951 61.300 -0.003 0.000 1.393 164 I CB -0.489 37.549 38.000 0.062 0.000 1.078 164 I HN 0.342 nan 8.210 nan 0.000 0.417 165 T N -1.437 113.071 114.554 -0.075 0.000 2.904 165 T HA -0.098 4.277 4.350 0.042 0.000 0.267 165 T C 1.969 176.584 174.700 -0.142 0.000 1.059 165 T CA 0.631 62.680 62.100 -0.085 0.000 1.137 165 T CB -0.358 68.442 68.868 -0.114 0.000 0.879 165 T HN 0.218 nan 8.240 nan 0.000 0.467 166 R N 1.107 121.369 120.500 -0.397 0.000 2.200 166 R HA 0.011 4.377 4.340 0.042 0.000 0.234 166 R C 2.381 178.539 176.300 -0.237 0.000 1.127 166 R CA 1.389 57.151 56.100 -0.564 0.000 0.989 166 R CB -0.072 29.775 30.300 -0.755 0.000 0.869 166 R HN 0.509 nan 8.270 nan 0.000 0.459 167 K N -1.130 119.176 120.400 -0.157 0.000 2.240 167 K HA 0.186 4.531 4.320 0.042 0.000 0.202 167 K C 1.955 178.420 176.600 -0.225 0.000 1.053 167 K CA 0.629 56.850 56.287 -0.109 0.000 0.973 167 K CB 0.215 32.715 32.500 -0.000 0.000 0.924 167 K HN 0.014 nan 8.250 nan 0.000 0.477 168 A N 1.712 124.478 122.820 -0.089 0.000 1.968 168 A HA 0.046 4.391 4.320 0.042 0.000 0.217 168 A C 2.328 179.908 177.584 -0.007 0.000 1.169 168 A CA 1.505 53.524 52.037 -0.031 0.000 0.638 168 A CB -0.526 18.576 19.000 0.169 0.000 0.812 168 A HN 0.277 nan 8.150 nan 0.000 0.446 169 A N 0.775 123.623 122.820 0.047 0.000 1.845 169 A HA -0.067 4.278 4.320 0.042 0.000 0.215 169 A C 0.490 178.015 177.584 -0.099 0.000 1.195 169 A CA 1.808 53.931 52.037 0.143 0.000 0.616 169 A CB -1.541 17.657 19.000 0.330 0.000 0.832 169 A HN 0.498 nan 8.150 nan 0.000 0.443 170 P HA -0.108 nan 4.420 nan 0.000 0.217 170 P C 1.640 178.588 177.300 -0.588 0.000 1.151 170 P CA 1.905 64.499 63.100 -0.843 0.000 0.828 170 P CB -0.172 30.800 31.700 -1.214 0.000 0.788 171 A N 0.282 122.564 122.820 -0.897 0.000 1.851 171 A HA -0.186 4.160 4.320 0.042 0.000 0.216 171 A C 2.280 179.793 177.584 -0.118 0.000 1.195 171 A CA 1.843 53.489 52.037 -0.651 0.000 0.622 171 A CB -1.663 16.988 19.000 -0.582 0.000 0.831 171 A HN 0.085 nan 8.150 nan 0.000 0.444 172 L N -0.435 120.773 121.223 -0.025 0.000 2.056 172 L HA -0.081 4.284 4.340 0.042 0.000 0.207 172 L C 3.016 180.127 176.870 0.402 0.000 1.078 172 L CA 1.865 56.865 54.840 0.267 0.000 0.749 172 L CB -1.050 41.112 42.059 0.172 0.000 0.901 172 L HN 0.409 nan 8.230 nan 0.000 0.433 173 A N -0.608 122.329 122.820 0.195 0.000 1.940 173 A HA -0.176 4.169 4.320 0.042 0.000 0.219 173 A C 2.399 180.017 177.584 0.057 0.000 1.176 173 A CA 1.784 53.901 52.037 0.134 0.000 0.631 173 A CB -0.857 18.227 19.000 0.140 0.000 0.814 173 A HN 0.385 nan 8.150 nan 0.000 0.446 174 A N -2.143 120.710 122.820 0.054 0.000 2.168 174 A HA 0.370 4.716 4.320 0.042 0.000 0.215 174 A C 1.876 179.483 177.584 0.039 0.000 1.152 174 A CA 1.434 53.499 52.037 0.048 0.000 0.716 174 A CB -0.797 18.258 19.000 0.093 0.000 0.794 174 A HN 1.943 nan 8.150 nan 0.000 0.465 175 G N -2.566 106.282 108.800 0.080 0.000 2.144 175 G HA2 -0.213 3.772 3.960 0.042 0.000 0.218 175 G HA3 -0.213 3.772 3.960 0.042 0.000 0.218 175 G C 0.160 175.223 174.900 0.271 0.000 0.988 175 G CA -0.073 45.060 45.100 0.054 0.000 0.659 175 G HN 0.578 nan 8.290 nan 0.000 0.522 176 C N 1.356 120.821 119.300 0.275 0.000 2.422 176 C HA 0.840 5.326 4.460 0.042 0.000 0.364 176 C C 1.262 176.360 174.990 0.180 0.000 1.251 176 C CA 0.398 59.544 59.018 0.213 0.000 2.441 176 C CB 0.962 28.797 27.740 0.158 0.000 2.393 176 C HN 0.823 nan 8.230 nan 0.000 0.606 177 T N 0.194 114.783 114.554 0.058 0.000 2.943 177 T HA 0.678 5.053 4.350 0.042 0.000 0.284 177 T C -0.724 173.939 174.700 -0.061 0.000 1.015 177 T CA -0.587 61.458 62.100 -0.093 0.000 1.042 177 T CB 1.276 70.091 68.868 -0.089 0.000 1.055 177 T HN 0.739 nan 8.240 nan 0.000 0.500 178 M N 1.995 121.528 119.600 -0.111 0.000 2.446 178 M HA 0.607 5.113 4.480 0.042 0.000 0.294 178 M C -2.001 174.256 176.300 -0.072 0.000 1.158 178 M CA -0.978 54.285 55.300 -0.061 0.000 0.899 178 M CB 1.830 34.392 32.600 -0.064 0.000 1.687 178 M HN 0.677 nan 8.290 nan 0.000 0.455 179 I N 4.550 125.101 120.570 -0.032 0.000 2.362 179 I HA 0.440 4.636 4.170 0.042 0.000 0.289 179 I C -0.967 175.151 176.117 0.002 0.000 0.994 179 I CA -0.947 60.335 61.300 -0.030 0.000 1.158 179 I CB 1.682 39.669 38.000 -0.022 0.000 1.315 179 I HN 0.351 nan 8.210 nan 0.000 0.451 180 V N 6.843 126.757 119.914 0.001 0.000 2.435 180 V HA 0.447 4.593 4.120 0.042 0.000 0.290 180 V C 0.126 176.244 176.094 0.041 0.000 1.030 180 V CA -0.718 61.601 62.300 0.032 0.000 0.881 180 V CB 1.794 33.641 31.823 0.039 0.000 0.983 180 V HN 0.670 nan 8.190 nan 0.000 0.445 181 R N 6.544 127.081 120.500 0.062 0.000 2.288 181 R HA 0.457 4.822 4.340 0.042 0.000 0.326 181 R C -2.756 173.597 176.300 0.087 0.000 0.959 181 R CA -1.710 54.433 56.100 0.072 0.000 0.834 181 R CB 2.172 32.518 30.300 0.078 0.000 1.157 181 R HN 0.474 nan 8.270 nan 0.000 0.470 182 P HA 0.176 nan 4.420 nan 0.000 0.279 182 P C -0.808 176.560 177.300 0.112 0.000 1.252 182 P CA -0.469 62.689 63.100 0.097 0.000 0.811 182 P CB 1.005 32.764 31.700 0.099 0.000 1.035 183 A N 1.720 124.620 122.820 0.133 0.000 2.565 183 A HA -0.019 4.327 4.320 0.042 0.000 0.237 183 A C 1.194 178.862 177.584 0.141 0.000 1.053 183 A CA 0.244 52.384 52.037 0.171 0.000 0.755 183 A CB -0.653 18.506 19.000 0.266 0.000 0.980 183 A HN 0.519 nan 8.150 nan 0.000 0.506 184 D N 1.592 122.062 120.400 0.118 0.000 2.182 184 D HA -0.135 4.530 4.640 0.042 0.000 0.201 184 D C 1.643 177.981 176.300 0.063 0.000 0.986 184 D CA 1.358 55.405 54.000 0.079 0.000 0.847 184 D CB -0.090 40.744 40.800 0.056 0.000 0.942 184 D HN 0.601 nan 8.370 nan 0.000 0.467 185 L N -0.178 121.086 121.223 0.069 0.000 2.291 185 L HA -0.021 4.344 4.340 0.042 0.000 0.214 185 L C 0.931 177.838 176.870 0.063 0.000 1.120 185 L CA 1.028 55.880 54.840 0.021 0.000 0.799 185 L CB -0.023 41.989 42.059 -0.080 0.000 0.925 185 L HN 0.060 nan 8.230 nan 0.000 0.446 186 T N -4.895 109.730 114.554 0.119 0.000 3.734 186 T HA 0.276 4.651 4.350 0.042 0.000 0.238 186 T C -2.198 172.567 174.700 0.109 0.000 1.205 186 T CA -0.997 61.173 62.100 0.117 0.000 1.606 186 T CB 0.767 69.734 68.868 0.166 0.000 0.832 186 T HN -0.112 nan 8.240 nan 0.000 0.655 187 P HA 0.276 nan 4.420 nan 0.000 0.245 187 P C 1.379 178.738 177.300 0.098 0.000 1.203 187 P CA -0.156 63.002 63.100 0.097 0.000 0.792 187 P CB 0.339 32.092 31.700 0.088 0.000 0.997 188 L N -0.557 120.716 121.223 0.084 0.000 2.131 188 L HA -0.051 4.315 4.340 0.042 0.000 0.206 188 L C 2.426 179.347 176.870 0.086 0.000 1.087 188 L CA 1.499 56.385 54.840 0.076 0.000 0.767 188 L CB -1.661 40.429 42.059 0.051 0.000 0.917 188 L HN -0.051 nan 8.230 nan 0.000 0.441 189 T N 0.318 114.925 114.554 0.089 0.000 2.720 189 T HA -0.209 4.167 4.350 0.042 0.000 0.268 189 T C 2.102 176.876 174.700 0.123 0.000 1.037 189 T CA 1.410 63.568 62.100 0.097 0.000 1.144 189 T CB -0.302 68.623 68.868 0.093 0.000 0.864 189 T HN 0.437 nan 8.240 nan 0.000 0.444 190 A N 1.389 124.286 122.820 0.129 0.000 1.892 190 A HA -0.059 4.286 4.320 0.042 0.000 0.218 190 A C 2.321 180.021 177.584 0.192 0.000 1.188 190 A CA 1.429 53.557 52.037 0.151 0.000 0.631 190 A CB -0.925 18.153 19.000 0.129 0.000 0.822 190 A HN 0.499 nan 8.150 nan 0.000 0.447 191 L N -1.077 120.262 121.223 0.194 0.000 2.141 191 L HA -0.132 4.233 4.340 0.042 0.000 0.209 191 L C 3.072 180.100 176.870 0.264 0.000 1.094 191 L CA 0.818 55.828 54.840 0.284 0.000 0.763 191 L CB -0.570 41.639 42.059 0.251 0.000 0.908 191 L HN 0.447 nan 8.230 nan 0.000 0.437 192 A N 0.490 123.410 122.820 0.166 0.000 1.877 192 A HA -0.167 4.178 4.320 0.042 0.000 0.216 192 A C 2.247 179.959 177.584 0.214 0.000 1.186 192 A CA 1.368 53.486 52.037 0.136 0.000 0.620 192 A CB -0.734 18.322 19.000 0.092 0.000 0.822 192 A HN 0.341 nan 8.150 nan 0.000 0.443 193 L N -0.650 120.721 121.223 0.247 0.000 2.079 193 L HA -0.179 4.186 4.340 0.042 0.000 0.210 193 L C 2.765 179.915 176.870 0.467 0.000 1.081 193 L CA 1.140 56.206 54.840 0.377 0.000 0.752 193 L CB -0.857 41.408 42.059 0.343 0.000 0.896 193 L HN 0.525 nan 8.230 nan 0.000 0.433 194 G N -0.577 108.431 108.800 0.347 0.000 2.408 194 G HA2 -0.154 3.831 3.960 0.042 0.000 0.217 194 G HA3 -0.154 3.831 3.960 0.042 0.000 0.217 194 G C 1.604 176.708 174.900 0.341 0.000 1.150 194 G CA 0.701 45.958 45.100 0.262 0.000 0.776 194 G HN 0.187 nan 8.290 nan 0.000 0.542 195 V N 1.061 121.244 119.914 0.449 0.000 2.343 195 V HA -0.128 4.017 4.120 0.042 0.000 0.247 195 V C 2.874 179.107 176.094 0.231 0.000 1.051 195 V CA 1.470 63.987 62.300 0.361 0.000 1.036 195 V CB -0.403 31.490 31.823 0.118 0.000 0.654 195 V HN 0.351 nan 8.190 nan 0.000 0.451 196 L N -0.020 121.358 121.223 0.258 0.000 2.217 196 L HA -0.069 4.296 4.340 0.042 0.000 0.211 196 L C 2.697 179.683 176.870 0.192 0.000 1.107 196 L CA 1.140 56.153 54.840 0.289 0.000 0.783 196 L CB -0.821 41.467 42.059 0.382 0.000 0.919 196 L HN 0.344 nan 8.230 nan 0.000 0.442 197 A N 0.214 122.994 122.820 -0.066 0.000 1.902 197 A HA -0.216 4.129 4.320 0.042 0.000 0.217 197 A C 2.216 179.595 177.584 -0.341 0.000 1.181 197 A CA 1.597 53.201 52.037 -0.722 0.000 0.623 197 A CB -0.378 18.070 19.000 -0.920 0.000 0.818 197 A HN 0.425 nan 8.150 nan 0.000 0.443 198 E N -0.545 119.579 120.200 -0.127 0.000 2.031 198 E HA -0.234 4.141 4.350 0.042 0.000 0.193 198 E C 2.125 178.720 176.600 -0.008 0.000 0.994 198 E CA 1.499 57.869 56.400 -0.050 0.000 0.800 198 E CB -0.180 29.569 29.700 0.082 0.000 0.752 198 E HN 0.621 nan 8.360 nan 0.000 0.447 199 K N 0.509 120.935 120.400 0.043 0.000 2.103 199 K HA -0.132 4.213 4.320 0.042 0.000 0.207 199 K C 1.967 178.601 176.600 0.057 0.000 1.048 199 K CA 1.105 57.429 56.287 0.061 0.000 0.930 199 K CB -0.065 32.488 32.500 0.089 0.000 0.716 199 K HN 0.068 nan 8.250 nan 0.000 0.444 200 A N -0.100 122.748 122.820 0.046 0.000 2.121 200 A HA 0.074 4.420 4.320 0.042 0.000 0.218 200 A C 1.354 178.963 177.584 0.042 0.000 1.154 200 A CA 1.208 53.290 52.037 0.074 0.000 0.679 200 A CB -0.487 18.574 19.000 0.103 0.000 0.795 200 A HN 0.524 nan 8.150 nan 0.000 0.458 201 G N -1.261 107.535 108.800 -0.006 0.000 2.140 201 G HA2 -0.187 3.799 3.960 0.042 0.000 0.211 201 G HA3 -0.187 3.799 3.960 0.042 0.000 0.211 201 G C -0.010 174.876 174.900 -0.024 0.000 1.013 201 G CA 0.032 45.135 45.100 0.004 0.000 0.705 201 G HN 0.431 nan 8.290 nan 0.000 0.508 202 I N 2.029 122.510 120.570 -0.149 0.000 2.436 202 I HA 0.232 4.428 4.170 0.042 0.000 0.289 202 I C -1.301 174.656 176.117 -0.267 0.000 1.083 202 I CA -1.802 59.320 61.300 -0.297 0.000 1.372 202 I CB 0.819 38.495 38.000 -0.539 0.000 1.408 202 I HN -0.045 nan 8.210 nan 0.000 0.516 203 P HA 0.075 nan 4.420 nan 0.000 0.270 203 P C -0.578 176.603 177.300 -0.199 0.000 1.223 203 P CA -0.454 62.562 63.100 -0.139 0.000 0.785 203 P CB 0.505 32.185 31.700 -0.033 0.000 0.923 204 A N 1.831 124.566 122.820 -0.142 0.000 2.566 204 A HA 0.384 4.729 4.320 0.042 0.000 0.245 204 A C 1.566 179.052 177.584 -0.163 0.000 1.056 204 A CA 0.856 52.799 52.037 -0.157 0.000 0.757 204 A CB -1.556 17.379 19.000 -0.109 0.000 0.979 204 A HN 0.894 nan 8.150 nan 0.000 0.508 205 G N 1.178 109.860 108.800 -0.196 0.000 2.225 205 G HA2 -0.284 3.702 3.960 0.042 0.000 0.254 205 G HA3 -0.284 3.702 3.960 0.042 0.000 0.254 205 G C 0.971 175.736 174.900 -0.225 0.000 0.988 205 G CA 0.646 45.638 45.100 -0.179 0.000 0.625 205 G HN 1.213 nan 8.290 nan 0.000 0.527 206 V N -0.142 119.577 119.914 -0.325 0.000 2.323 206 V HA 0.275 4.421 4.120 0.042 0.000 0.244 206 V C 1.232 177.058 176.094 -0.447 0.000 1.041 206 V CA 1.976 63.983 62.300 -0.488 0.000 1.025 206 V CB -0.089 31.204 31.823 -0.883 0.000 0.656 206 V HN 0.450 nan 8.190 nan 0.000 0.451 207 L N 0.402 121.370 121.223 -0.425 0.000 2.362 207 L HA 0.560 4.925 4.340 0.042 0.000 0.275 207 L C -0.707 175.993 176.870 -0.283 0.000 0.998 207 L CA 0.062 54.698 54.840 -0.340 0.000 0.820 207 L CB 1.728 43.538 42.059 -0.414 0.000 1.270 207 L HN 0.238 nan 8.230 nan 0.000 0.415 208 Q N 5.359 125.034 119.800 -0.209 0.000 2.389 208 Q HA 0.647 5.012 4.340 0.042 0.000 0.277 208 Q C -1.545 174.378 176.000 -0.128 0.000 1.082 208 Q CA -0.777 54.908 55.803 -0.196 0.000 0.810 208 Q CB 3.149 31.788 28.738 -0.165 0.000 1.374 208 Q HN 0.450 nan 8.270 nan 0.000 0.422 209 I N 2.568 123.062 120.570 -0.127 0.000 2.468 209 I HA 0.389 4.584 4.170 0.042 0.000 0.285 209 I C -0.508 175.594 176.117 -0.026 0.000 1.039 209 I CA -0.859 60.413 61.300 -0.046 0.000 1.074 209 I CB 1.511 39.512 38.000 0.001 0.000 1.228 209 I HN 0.412 nan 8.210 nan 0.000 0.436 210 V N 2.758 122.674 119.914 0.004 0.000 2.588 210 V HA 0.852 4.997 4.120 0.042 0.000 0.304 210 V C 0.044 176.162 176.094 0.039 0.000 1.042 210 V CA -0.373 61.934 62.300 0.012 0.000 0.877 210 V CB 1.521 33.344 31.823 0.000 0.000 0.996 210 V HN 0.830 nan 8.190 nan 0.000 0.425 211 T N 0.972 115.554 114.554 0.047 0.000 2.918 211 T HA 1.015 5.390 4.350 0.042 0.000 0.286 211 T C 0.260 174.988 174.700 0.046 0.000 1.026 211 T CA -0.152 61.982 62.100 0.056 0.000 1.031 211 T CB 1.521 70.429 68.868 0.067 0.000 1.046 211 T HN 2.307 nan 8.240 nan 0.000 0.479 212 G N 0.821 109.649 108.800 0.047 0.000 2.369 212 G HA2 0.255 4.240 3.960 0.042 0.000 0.293 212 G HA3 0.255 4.240 3.960 0.042 0.000 0.293 212 G C -1.624 173.300 174.900 0.040 0.000 1.301 212 G CA -1.286 43.837 45.100 0.038 0.000 0.913 212 G HN 0.804 nan 8.290 nan 0.000 0.540 213 K N 0.643 121.063 120.400 0.032 0.000 2.447 213 K HA 0.399 4.744 4.320 0.042 0.000 0.281 213 K C 1.539 178.161 176.600 0.037 0.000 1.031 213 K CA 0.414 56.720 56.287 0.031 0.000 1.019 213 K CB 1.369 33.883 32.500 0.022 0.000 0.918 213 K HN 0.760 nan 8.250 nan 0.000 0.476 214 A N 4.312 127.160 122.820 0.046 0.000 1.865 214 A HA -0.227 4.118 4.320 0.042 0.000 0.217 214 A C 2.185 179.788 177.584 0.032 0.000 1.191 214 A CA 1.624 53.694 52.037 0.055 0.000 0.623 214 A CB -0.349 18.697 19.000 0.076 0.000 0.826 214 A HN 0.871 nan 8.150 nan 0.000 0.444 215 R N -0.464 120.048 120.500 0.020 0.000 2.070 215 R HA -0.181 4.185 4.340 0.042 0.000 0.233 215 R C 2.070 178.371 176.300 0.002 0.000 1.137 215 R CA 1.983 58.086 56.100 0.004 0.000 0.945 215 R CB -0.261 30.041 30.300 0.004 0.000 0.845 215 R HN 0.558 nan 8.270 nan 0.000 0.430 216 E N 0.371 120.575 120.200 0.008 0.000 2.047 216 E HA -0.108 4.267 4.350 0.042 0.000 0.191 216 E C 1.945 178.549 176.600 0.008 0.000 0.987 216 E CA 1.396 57.800 56.400 0.006 0.000 0.799 216 E CB -0.077 29.628 29.700 0.008 0.000 0.752 216 E HN 0.377 nan 8.360 nan 0.000 0.449 217 I N 0.267 120.846 120.570 0.015 0.000 2.202 217 I HA -0.173 4.022 4.170 0.042 0.000 0.242 217 I C 2.390 178.516 176.117 0.015 0.000 1.091 217 I CA 1.239 62.550 61.300 0.018 0.000 1.368 217 I CB -0.685 37.332 38.000 0.028 0.000 1.058 217 I HN 0.208 nan 8.210 nan 0.000 0.410 218 G N 0.682 109.490 108.800 0.015 0.000 2.440 218 G HA2 -0.258 3.727 3.960 0.042 0.000 0.218 218 G HA3 -0.258 3.727 3.960 0.042 0.000 0.218 218 G C 1.866 176.759 174.900 -0.013 0.000 1.154 218 G CA 0.903 46.004 45.100 0.001 0.000 0.767 218 G HN 0.495 nan 8.290 nan 0.000 0.552 219 A N 0.765 123.577 122.820 -0.013 0.000 1.902 219 A HA -0.027 4.318 4.320 0.042 0.000 0.217 219 A C 2.189 179.768 177.584 -0.009 0.000 1.181 219 A CA 2.234 54.262 52.037 -0.015 0.000 0.623 219 A CB -0.431 18.561 19.000 -0.012 0.000 0.818 219 A HN 0.399 nan 8.150 nan 0.000 0.443 220 E N 0.288 120.486 120.200 -0.003 0.000 2.077 220 E HA -0.123 4.252 4.350 0.042 0.000 0.193 220 E C 1.815 178.415 176.600 -0.000 0.000 0.989 220 E CA 1.299 57.698 56.400 -0.002 0.000 0.800 220 E CB -0.435 29.266 29.700 0.000 0.000 0.746 220 E HN 0.590 nan 8.360 nan 0.000 0.452 221 L N 0.165 121.390 121.223 0.003 0.000 2.131 221 L HA -0.120 4.245 4.340 0.042 0.000 0.210 221 L C 2.395 179.268 176.870 0.004 0.000 1.092 221 L CA 1.721 56.566 54.840 0.008 0.000 0.759 221 L CB -0.673 41.397 42.059 0.018 0.000 0.903 221 L HN 0.327 nan 8.230 nan 0.000 0.435 222 T N -5.011 109.540 114.554 -0.005 0.000 3.081 222 T HA -0.006 4.369 4.350 0.042 0.000 0.255 222 T C 1.727 176.421 174.700 -0.010 0.000 1.113 222 T CA 0.650 62.743 62.100 -0.011 0.000 1.082 222 T CB 0.049 68.901 68.868 -0.026 0.000 0.939 222 T HN 0.365 nan 8.240 nan 0.000 0.506 223 S N 0.425 116.121 115.700 -0.008 0.000 2.502 223 S HA 0.174 4.670 4.470 0.042 0.000 0.215 223 S C 0.778 175.376 174.600 -0.004 0.000 1.009 223 S CA -0.574 57.622 58.200 -0.007 0.000 0.908 223 S CB -0.494 62.701 63.200 -0.008 0.000 0.801 223 S HN 0.410 nan 8.310 nan 0.000 0.505 224 N N 2.310 121.009 118.700 -0.002 0.000 2.452 224 N HA 0.076 4.841 4.740 0.042 0.000 0.266 224 N C -0.348 175.163 175.510 0.001 0.000 1.175 224 N CA 0.203 53.252 53.050 -0.000 0.000 0.945 224 N CB 1.004 39.491 38.487 0.000 0.000 1.063 224 N HN 0.088 nan 8.380 nan 0.000 0.472 225 D N 2.324 122.725 120.400 0.001 0.000 2.221 225 D HA -0.124 4.541 4.640 0.042 0.000 0.204 225 D C 1.246 177.549 176.300 0.006 0.000 0.982 225 D CA 1.462 55.464 54.000 0.003 0.000 0.857 225 D CB 0.042 40.843 40.800 0.002 0.000 0.934 225 D HN 0.574 nan 8.370 nan 0.000 0.475 226 T N 0.234 114.791 114.554 0.005 0.000 2.788 226 T HA -0.050 4.325 4.350 0.042 0.000 0.268 226 T C 1.032 175.740 174.700 0.012 0.000 1.044 226 T CA 0.356 62.461 62.100 0.008 0.000 1.139 226 T CB 0.078 68.949 68.868 0.005 0.000 0.867 226 T HN -0.044 nan 8.240 nan 0.000 0.454 227 V N 2.628 122.549 119.914 0.012 0.000 2.439 227 V HA 0.177 4.322 4.120 0.042 0.000 0.271 227 V C 1.124 177.229 176.094 0.018 0.000 1.040 227 V CA 0.205 62.515 62.300 0.018 0.000 1.002 227 V CB 0.878 32.711 31.823 0.016 0.000 1.000 227 V HN 0.307 nan 8.190 nan 0.000 0.477 228 R N 2.826 123.341 120.500 0.025 0.000 2.397 228 R HA 0.235 4.600 4.340 0.042 0.000 0.241 228 R C 0.230 176.538 176.300 0.014 0.000 0.914 228 R CA -0.131 55.981 56.100 0.020 0.000 1.071 228 R CB 0.595 30.910 30.300 0.025 0.000 1.116 228 R HN 0.628 nan 8.270 nan 0.000 0.524 229 K N 0.711 121.124 120.400 0.022 0.000 2.557 229 K HA 0.256 4.602 4.320 0.042 0.000 0.257 229 K C -2.152 174.466 176.600 0.031 0.000 0.933 229 K CA -0.729 55.561 56.287 0.005 0.000 0.820 229 K CB 1.520 34.012 32.500 -0.014 0.000 1.330 229 K HN -0.075 nan 8.250 nan 0.000 0.432 230 L N 2.278 123.514 121.223 0.021 0.000 2.365 230 L HA 0.736 5.101 4.340 0.042 0.000 0.273 230 L C -1.324 175.587 176.870 0.068 0.000 1.000 230 L CA 0.094 54.967 54.840 0.056 0.000 0.819 230 L CB 2.224 44.309 42.059 0.043 0.000 1.284 230 L HN 0.679 nan 8.230 nan 0.000 0.418 231 S N 4.700 120.474 115.700 0.123 0.000 2.605 231 S HA 0.708 5.203 4.470 0.042 0.000 0.308 231 S C -1.417 173.305 174.600 0.204 0.000 1.113 231 S CA -0.410 57.875 58.200 0.140 0.000 1.049 231 S CB 0.417 63.718 63.200 0.169 0.000 1.001 231 S HN 0.518 nan 8.310 nan 0.000 0.480 232 F N 3.606 123.574 119.950 0.030 0.000 2.547 232 F HA 0.666 5.218 4.527 0.042 0.000 0.316 232 F C -0.669 175.145 175.800 0.025 0.000 1.121 232 F CA -0.124 57.892 58.000 0.028 0.000 0.911 232 F CB 2.125 41.139 39.000 0.024 0.000 1.179 232 F HN 0.438 nan 8.300 nan 0.000 0.443 233 T N 4.451 118.479 114.554 -0.876 0.000 2.848 233 T HA 0.825 5.200 4.350 0.042 0.000 0.285 233 T C -0.222 173.754 174.700 -1.206 0.000 0.995 233 T CA -0.183 61.456 62.100 -0.769 0.000 0.970 233 T CB 1.302 69.964 68.868 -0.343 0.000 0.976 233 T HN 1.154 nan 8.240 nan 0.000 0.441 234 G N 1.706 110.008 108.800 -0.830 0.000 2.367 234 G HA2 0.390 4.376 3.960 0.042 0.000 0.272 234 G HA3 0.390 4.376 3.960 0.042 0.000 0.272 234 G C -0.563 174.340 174.900 0.004 0.000 1.271 234 G CA -0.273 44.554 45.100 -0.455 0.000 0.893 234 G HN 0.997 nan 8.290 nan 0.000 0.485 235 S N -0.359 115.465 115.700 0.205 0.000 2.562 235 S HA 0.403 4.899 4.470 0.042 0.000 0.281 235 S C 1.486 176.239 174.600 0.255 0.000 1.333 235 S CA 1.171 59.467 58.200 0.159 0.000 1.052 235 S CB 1.172 64.441 63.200 0.116 0.000 0.884 235 S HN 1.026 nan 8.310 nan 0.000 0.506 236 T N 2.892 117.555 114.554 0.180 0.000 2.720 236 T HA -0.126 4.250 4.350 0.042 0.000 0.268 236 T C 1.480 176.272 174.700 0.153 0.000 1.037 236 T CA 2.015 64.246 62.100 0.219 0.000 1.144 236 T CB -0.553 68.511 68.868 0.327 0.000 0.864 236 T HN 0.779 nan 8.240 nan 0.000 0.444 237 E N 0.719 120.990 120.200 0.119 0.000 2.070 237 E HA -0.093 4.283 4.350 0.042 0.000 0.197 237 E C 2.345 178.957 176.600 0.019 0.000 1.004 237 E CA 0.878 57.317 56.400 0.064 0.000 0.805 237 E CB -0.690 29.043 29.700 0.055 0.000 0.744 237 E HN 0.265 nan 8.360 nan 0.000 0.451 238 V N 0.241 120.168 119.914 0.022 0.000 2.453 238 V HA -0.132 4.014 4.120 0.042 0.000 0.247 238 V C 2.190 178.103 176.094 -0.303 0.000 1.048 238 V CA 1.820 64.051 62.300 -0.114 0.000 1.049 238 V CB -0.939 30.846 31.823 -0.063 0.000 0.672 238 V HN 0.436 nan 8.190 nan 0.000 0.457 239 G N -0.007 108.703 108.800 -0.149 0.000 2.422 239 G HA2 -0.228 3.758 3.960 0.042 0.000 0.218 239 G HA3 -0.228 3.758 3.960 0.042 0.000 0.218 239 G C 1.736 176.585 174.900 -0.084 0.000 1.146 239 G CA 0.581 45.602 45.100 -0.132 0.000 0.769 239 G HN 0.428 nan 8.290 nan 0.000 0.547 240 R N -0.291 120.193 120.500 -0.027 0.000 2.091 240 R HA 0.034 4.399 4.340 0.042 0.000 0.238 240 R C 2.575 178.841 176.300 -0.057 0.000 1.136 240 R CA 0.994 57.080 56.100 -0.024 0.000 0.959 240 R CB -0.431 29.867 30.300 -0.003 0.000 0.856 240 R HN 0.337 nan 8.270 nan 0.000 0.437 241 L N 0.343 121.514 121.223 -0.087 0.000 2.044 241 L HA -0.136 4.230 4.340 0.042 0.000 0.205 241 L C 2.358 179.162 176.870 -0.110 0.000 1.075 241 L CA 0.995 55.783 54.840 -0.087 0.000 0.747 241 L CB -0.338 41.667 42.059 -0.090 0.000 0.903 241 L HN 0.168 nan 8.230 nan 0.000 0.435 242 L N -0.899 120.216 121.223 -0.181 0.000 2.079 242 L HA -0.271 4.094 4.340 0.042 0.000 0.210 242 L C 2.647 179.454 176.870 -0.105 0.000 1.081 242 L CA 1.375 56.105 54.840 -0.182 0.000 0.752 242 L CB -0.357 41.499 42.059 -0.337 0.000 0.896 242 L HN 0.356 nan 8.230 nan 0.000 0.433 243 M N -0.516 119.034 119.600 -0.083 0.000 2.117 243 M HA -0.194 4.311 4.480 0.042 0.000 0.262 243 M C 2.339 178.617 176.300 -0.037 0.000 1.065 243 M CA 1.932 57.206 55.300 -0.043 0.000 1.114 243 M CB -0.068 32.518 32.600 -0.024 0.000 1.361 243 M HN 0.269 nan 8.290 nan 0.000 0.408 244 A N -0.165 122.630 122.820 -0.042 0.000 1.930 244 A HA -0.210 4.135 4.320 0.042 0.000 0.217 244 A C 1.898 179.462 177.584 -0.033 0.000 1.175 244 A CA 1.663 53.680 52.037 -0.033 0.000 0.627 244 A CB -0.723 18.258 19.000 -0.032 0.000 0.815 244 A HN 0.685 nan 8.150 nan 0.000 0.443 245 Q N -1.256 118.518 119.800 -0.042 0.000 2.224 245 Q HA -0.140 4.226 4.340 0.042 0.000 0.203 245 Q C 2.024 178.007 176.000 -0.029 0.000 0.970 245 Q CA 1.363 57.144 55.803 -0.037 0.000 0.865 245 Q CB -0.364 28.346 28.738 -0.047 0.000 0.922 245 Q HN 0.749 nan 8.270 nan 0.000 0.445 246 C N -0.082 119.200 119.300 -0.030 0.000 2.468 246 C HA 0.054 4.540 4.460 0.042 0.000 0.277 246 C C 2.684 177.664 174.990 -0.016 0.000 1.400 246 C CA 0.330 59.336 59.018 -0.020 0.000 1.770 246 C CB -1.010 26.719 27.740 -0.019 0.000 1.905 246 C HN 0.586 nan 8.230 nan 0.000 0.519 247 A N 2.023 124.833 122.820 -0.017 0.000 1.908 247 A HA -0.120 4.225 4.320 0.042 0.000 0.218 247 A C 0.212 177.790 177.584 -0.011 0.000 1.181 247 A CA 1.781 53.810 52.037 -0.014 0.000 0.627 247 A CB -1.789 17.203 19.000 -0.015 0.000 0.818 247 A HN 0.453 nan 8.150 nan 0.000 0.445 248 P HA -0.088 nan 4.420 nan 0.000 0.219 248 P C 1.070 178.366 177.300 -0.006 0.000 1.146 248 P CA 1.850 64.945 63.100 -0.008 0.000 0.808 248 P CB -0.130 31.564 31.700 -0.009 0.000 0.779 249 T N -4.379 110.171 114.554 -0.006 0.000 3.174 249 T HA 0.200 4.575 4.350 0.042 0.000 0.269 249 T C 0.607 175.305 174.700 -0.004 0.000 1.017 249 T CA -0.498 61.600 62.100 -0.004 0.000 0.899 249 T CB -0.598 68.269 68.868 -0.002 0.000 1.077 249 T HN -0.148 nan 8.240 nan 0.000 0.552 250 I N 0.855 121.422 120.570 -0.006 0.000 6.679 250 I HA -0.228 3.968 4.170 0.042 0.000 0.126 250 I C 0.171 176.284 176.117 -0.006 0.000 1.811 250 I CA 0.570 61.866 61.300 -0.006 0.000 2.117 250 I CB -2.308 35.690 38.000 -0.003 0.000 3.492 250 I HN 0.551 nan 8.210 nan 0.000 0.193 251 K N 2.011 122.407 120.400 -0.007 0.000 2.319 251 K HA 0.256 4.601 4.320 0.042 0.000 0.265 251 K C 0.937 177.528 176.600 -0.014 0.000 1.000 251 K CA -0.751 55.531 56.287 -0.008 0.000 0.943 251 K CB 0.895 33.392 32.500 -0.005 0.000 0.950 251 K HN 0.150 nan 8.250 nan 0.000 0.485 252 R N 1.842 122.329 120.500 -0.021 0.000 2.537 252 R HA 0.189 4.554 4.340 0.042 0.000 0.280 252 R C 0.100 176.375 176.300 -0.041 0.000 1.058 252 R CA 0.081 56.157 56.100 -0.039 0.000 1.057 252 R CB -0.014 30.248 30.300 -0.063 0.000 0.973 252 R HN 0.632 nan 8.270 nan 0.000 0.438 253 I N 0.416 120.962 120.570 -0.040 0.000 2.619 253 I HA 0.197 4.392 4.170 0.042 0.000 0.292 253 I C -0.934 175.169 176.117 -0.023 0.000 1.100 253 I CA -0.258 61.030 61.300 -0.020 0.000 1.043 253 I CB 2.196 40.195 38.000 -0.001 0.000 1.239 253 I HN 0.421 nan 8.210 nan 0.000 0.420 254 S N 7.337 123.034 115.700 -0.006 0.000 2.502 254 S HA 0.727 5.222 4.470 0.042 0.000 0.304 254 S C -0.930 173.722 174.600 0.085 0.000 1.097 254 S CA -0.550 57.660 58.200 0.015 0.000 1.045 254 S CB 1.447 64.637 63.200 -0.016 0.000 1.019 254 S HN 0.404 nan 8.310 nan 0.000 0.481 255 L N 2.640 123.921 121.223 0.097 0.000 2.408 255 L HA 0.629 4.994 4.340 0.042 0.000 0.268 255 L C -0.457 176.475 176.870 0.104 0.000 0.986 255 L CA -0.580 54.353 54.840 0.155 0.000 0.820 255 L CB 2.167 44.333 42.059 0.179 0.000 1.303 255 L HN 0.575 nan 8.230 nan 0.000 0.411 256 E N 3.276 123.517 120.200 0.068 0.000 2.244 256 E HA 0.668 5.043 4.350 0.042 0.000 0.260 256 E C -1.422 175.189 176.600 0.019 0.000 0.884 256 E CA -0.359 56.065 56.400 0.039 0.000 0.777 256 E CB 1.448 31.151 29.700 0.005 0.000 1.197 256 E HN 0.525 nan 8.360 nan 0.000 0.416 257 L N 2.101 123.363 121.223 0.066 0.000 2.867 257 L HA 0.702 5.068 4.340 0.042 0.000 0.235 257 L C 1.064 177.921 176.870 -0.021 0.000 2.007 257 L CA -1.076 53.809 54.840 0.074 0.000 2.313 257 L CB -0.006 42.162 42.059 0.181 0.000 2.475 257 L HN 0.567 nan 8.230 nan 0.000 0.585 258 G N -1.176 107.547 108.800 -0.129 0.000 2.636 258 G HA2 0.484 4.469 3.960 0.042 0.000 0.246 258 G HA3 0.484 4.469 3.960 0.042 0.000 0.246 258 G C -0.453 174.052 174.900 -0.659 0.000 1.216 258 G CA 0.386 45.163 45.100 -0.538 0.000 0.854 258 G HN 0.717 nan 8.290 nan 0.000 0.572 259 G N -1.043 107.401 108.800 -0.593 0.000 2.798 259 G HA2 0.460 4.445 3.960 0.042 0.000 0.286 259 G HA3 0.460 4.445 3.960 0.042 0.000 0.286 259 G C -1.005 173.809 174.900 -0.143 0.000 1.389 259 G CA -0.573 44.394 45.100 -0.222 0.000 0.894 259 G HN 0.773 nan 8.290 nan 0.000 0.488 260 N N -0.765 118.044 118.700 0.181 0.000 2.732 260 N HA 0.363 5.128 4.740 0.042 0.000 0.230 260 N C -0.200 175.473 175.510 0.272 0.000 1.487 260 N CA -0.125 53.069 53.050 0.240 0.000 0.765 260 N CB 0.710 39.409 38.487 0.354 0.000 1.384 260 N HN 0.752 nan 8.380 nan 0.000 0.530 261 A N 2.473 125.433 122.820 0.232 0.000 2.491 261 A HA 0.406 4.752 4.320 0.042 0.000 0.261 261 A C -2.185 175.525 177.584 0.211 0.000 1.101 261 A CA -0.626 51.534 52.037 0.205 0.000 0.772 261 A CB -0.164 19.000 19.000 0.273 0.000 1.043 261 A HN 0.423 nan 8.150 nan 0.000 0.501 262 P HA 0.386 nan 4.420 nan 0.000 0.282 262 P C -1.041 176.445 177.300 0.310 0.000 1.249 262 P CA -0.157 63.062 63.100 0.199 0.000 0.806 262 P CB 0.858 32.573 31.700 0.025 0.000 0.984 263 F N 3.587 123.680 119.950 0.238 0.000 2.553 263 F HA 0.522 5.075 4.527 0.043 0.000 0.335 263 F C -1.006 174.912 175.800 0.197 0.000 1.148 263 F CA -0.913 57.245 58.000 0.264 0.000 0.963 263 F CB 0.783 39.884 39.000 0.169 0.000 1.217 263 F HN 0.089 nan 8.300 nan 0.000 0.441 264 I N 7.044 127.660 120.570 0.076 0.000 2.378 264 I HA 0.424 4.619 4.170 0.042 0.000 0.291 264 I C -1.020 175.128 176.117 0.051 0.000 0.992 264 I CA -1.146 60.175 61.300 0.036 0.000 1.154 264 I CB 1.855 39.758 38.000 -0.163 0.000 1.315 264 I HN 0.234 nan 8.210 nan 0.000 0.448 265 V N 6.886 126.826 119.914 0.043 0.000 2.350 265 V HA 0.374 4.519 4.120 0.042 0.000 0.285 265 V C -0.196 175.931 176.094 0.055 0.000 1.014 265 V CA -0.482 61.856 62.300 0.063 0.000 0.831 265 V CB 0.861 32.577 31.823 -0.178 0.000 1.000 265 V HN 0.394 nan 8.190 nan 0.000 0.433 266 F N 1.831 121.954 119.950 0.287 0.000 2.370 266 F HA 0.327 4.879 4.527 0.042 0.000 0.319 266 F C 1.648 177.529 175.800 0.135 0.000 1.129 266 F CA -0.309 57.839 58.000 0.247 0.000 1.109 266 F CB 0.623 39.780 39.000 0.262 0.000 1.262 266 F HN 0.437 nan 8.300 nan 0.000 0.534 267 D N 0.399 120.965 120.400 0.277 0.000 2.190 267 D HA -0.171 4.494 4.640 0.042 0.000 0.200 267 D C 1.206 177.616 176.300 0.183 0.000 0.992 267 D CA 1.571 55.671 54.000 0.167 0.000 0.854 267 D CB -0.358 40.514 40.800 0.120 0.000 0.936 267 D HN 0.534 nan 8.370 nan 0.000 0.462 268 D N -0.487 120.050 120.400 0.227 0.000 2.395 268 D HA 0.213 4.879 4.640 0.042 0.000 0.226 268 D C 0.217 176.644 176.300 0.213 0.000 1.146 268 D CA -0.335 53.774 54.000 0.182 0.000 0.830 268 D CB -0.464 40.420 40.800 0.141 0.000 0.958 268 D HN 0.004 nan 8.370 nan 0.000 0.501 269 A N 0.453 123.433 122.820 0.266 0.000 2.425 269 A HA 0.194 4.540 4.320 0.042 0.000 0.242 269 A C 0.354 178.074 177.584 0.226 0.000 1.077 269 A CA -0.423 51.790 52.037 0.294 0.000 0.781 269 A CB 0.239 19.447 19.000 0.347 0.000 1.020 269 A HN 0.166 nan 8.150 nan 0.000 0.494 270 D N 1.747 122.287 120.400 0.233 0.000 2.357 270 D HA 0.041 4.706 4.640 0.042 0.000 0.265 270 D C 0.861 177.279 176.300 0.196 0.000 1.334 270 D CA -0.119 53.994 54.000 0.188 0.000 0.984 270 D CB 0.242 41.146 40.800 0.173 0.000 1.077 270 D HN 0.355 nan 8.370 nan 0.000 0.514 271 L N 4.194 125.511 121.223 0.157 0.000 2.083 271 L HA -0.130 4.236 4.340 0.042 0.000 0.209 271 L C 1.625 178.562 176.870 0.111 0.000 1.083 271 L CA 1.580 56.519 54.840 0.165 0.000 0.752 271 L CB -0.219 41.933 42.059 0.155 0.000 0.899 271 L HN 0.340 nan 8.230 nan 0.000 0.433 272 D N -0.700 119.744 120.400 0.073 0.000 2.144 272 D HA -0.114 4.551 4.640 0.042 0.000 0.200 272 D C 2.191 178.513 176.300 0.038 0.000 0.978 272 D CA 1.373 55.390 54.000 0.029 0.000 0.833 272 D CB -0.061 40.756 40.800 0.028 0.000 0.961 272 D HN 0.414 nan 8.370 nan 0.000 0.470 273 A N 0.819 123.699 122.820 0.100 0.000 1.930 273 A HA 0.011 4.356 4.320 0.042 0.000 0.217 273 A C 2.276 179.892 177.584 0.054 0.000 1.175 273 A CA 1.882 54.019 52.037 0.168 0.000 0.627 273 A CB -0.551 18.627 19.000 0.296 0.000 0.815 273 A HN 0.220 nan 8.150 nan 0.000 0.443 274 A N -0.486 122.238 122.820 -0.160 0.000 1.933 274 A HA 0.013 4.358 4.320 0.042 0.000 0.218 274 A C 2.188 179.730 177.584 -0.070 0.000 1.175 274 A CA 1.734 53.391 52.037 -0.634 0.000 0.628 274 A CB -0.806 18.049 19.000 -0.242 0.000 0.814 274 A HN 0.370 nan 8.150 nan 0.000 0.444 275 V N 0.654 120.549 119.914 -0.030 0.000 2.358 275 V HA -0.213 3.932 4.120 0.042 0.000 0.246 275 V C 2.052 178.075 176.094 -0.119 0.000 1.047 275 V CA 2.182 64.368 62.300 -0.190 0.000 1.035 275 V CB -0.723 30.915 31.823 -0.309 0.000 0.658 275 V HN 0.511 nan 8.190 nan 0.000 0.452 276 D N 0.685 121.056 120.400 -0.047 0.000 2.149 276 D HA -0.083 4.583 4.640 0.042 0.000 0.201 276 D C 2.216 178.538 176.300 0.037 0.000 0.972 276 D CA 1.563 55.559 54.000 -0.007 0.000 0.835 276 D CB -0.456 40.361 40.800 0.029 0.000 0.966 276 D HN 0.478 nan 8.370 nan 0.000 0.476 277 G N 1.056 109.924 108.800 0.114 0.000 2.418 277 G HA2 -0.172 3.814 3.960 0.042 0.000 0.217 277 G HA3 -0.172 3.814 3.960 0.042 0.000 0.217 277 G C 1.751 176.706 174.900 0.091 0.000 1.158 277 G CA 1.135 46.390 45.100 0.259 0.000 0.771 277 G HN 0.374 nan 8.290 nan 0.000 0.545 278 A N 0.633 123.348 122.820 -0.174 0.000 1.908 278 A HA -0.018 4.328 4.320 0.042 0.000 0.218 278 A C 2.435 179.837 177.584 -0.304 0.000 1.181 278 A CA 1.986 53.592 52.037 -0.718 0.000 0.627 278 A CB -0.322 18.307 19.000 -0.619 0.000 0.818 278 A HN 0.308 nan 8.150 nan 0.000 0.445 279 M N -0.993 118.547 119.600 -0.100 0.000 2.175 279 M HA -0.053 4.452 4.480 0.042 0.000 0.264 279 M C 2.247 178.588 176.300 0.069 0.000 1.063 279 M CA 1.083 56.427 55.300 0.074 0.000 1.119 279 M CB -1.233 31.377 32.600 0.016 0.000 1.377 279 M HN 0.259 nan 8.290 nan 0.000 0.415 280 V N 0.766 120.682 119.914 0.002 0.000 2.307 280 V HA -0.215 3.930 4.120 0.042 0.000 0.245 280 V C 2.487 178.554 176.094 -0.044 0.000 1.045 280 V CA 2.236 64.539 62.300 0.005 0.000 1.024 280 V CB -0.435 31.403 31.823 0.025 0.000 0.651 280 V HN 0.590 nan 8.190 nan 0.000 0.449 281 S N -0.699 114.926 115.700 -0.125 0.000 2.461 281 S HA -0.113 4.382 4.470 0.042 0.000 0.228 281 S C 1.804 176.273 174.600 -0.218 0.000 1.005 281 S CA 1.096 59.175 58.200 -0.202 0.000 0.942 281 S CB -0.096 62.837 63.200 -0.444 0.000 0.776 281 S HN 0.480 nan 8.310 nan 0.000 0.514 282 K N 0.654 120.878 120.400 -0.293 0.000 2.168 282 K HA 0.247 4.592 4.320 0.042 0.000 0.201 282 K C 0.746 177.015 176.600 -0.552 0.000 1.049 282 K CA 0.806 56.799 56.287 -0.490 0.000 0.974 282 K CB -0.272 31.782 32.500 -0.742 0.000 0.792 282 K HN 0.443 nan 8.250 nan 0.000 0.463 283 Y N -0.117 120.137 120.300 -0.076 0.000 2.467 283 Y HA 0.368 4.944 4.550 0.042 0.000 0.250 283 Y C 0.185 176.060 175.900 -0.042 0.000 1.155 283 Y CA -0.542 57.528 58.100 -0.050 0.000 1.249 283 Y CB 0.410 38.840 38.460 -0.049 0.000 1.146 283 Y HN -0.166 nan 8.280 nan 0.000 0.524 284 R N 1.576 122.104 120.500 0.046 0.000 2.543 284 R HA 0.081 4.447 4.340 0.042 0.000 0.277 284 R C 0.699 176.991 176.300 -0.012 0.000 1.074 284 R CA 0.358 56.476 56.100 0.030 0.000 1.076 284 R CB 0.006 30.320 30.300 0.022 0.000 0.993 284 R HN 0.178 nan 8.270 nan 0.000 0.459 285 N N 2.830 121.517 118.700 -0.022 0.000 2.725 285 N HA -0.279 4.487 4.740 0.042 0.000 0.249 285 N C -0.641 174.839 175.510 -0.050 0.000 1.103 285 N CA 1.331 54.331 53.050 -0.083 0.000 0.707 285 N CB -1.135 37.225 38.487 -0.212 0.000 1.043 285 N HN 0.913 nan 8.380 nan 0.000 0.553 286 A N -1.874 120.956 122.820 0.016 0.000 2.783 286 A HA 0.071 4.417 4.320 0.042 0.000 0.292 286 A C 2.026 179.608 177.584 -0.004 0.000 1.495 286 A CA 1.789 53.864 52.037 0.063 0.000 0.787 286 A CB -1.925 17.121 19.000 0.076 0.000 1.017 286 A HN 2.140 nan 8.150 nan 0.000 0.516 287 G N -2.167 106.581 108.800 -0.086 0.000 2.155 287 G HA2 -0.308 3.678 3.960 0.042 0.000 0.257 287 G HA3 -0.308 3.678 3.960 0.042 0.000 0.257 287 G C 0.124 174.835 174.900 -0.315 0.000 0.983 287 G CA 0.872 45.861 45.100 -0.185 0.000 0.676 287 G HN 1.364 nan 8.290 nan 0.000 0.528 288 Q N 0.822 120.407 119.800 -0.358 0.000 3.122 288 Q HA 0.423 4.788 4.340 0.042 0.000 0.360 288 Q C 0.497 175.820 176.000 -1.127 0.000 1.300 288 Q CA 0.640 56.051 55.803 -0.654 0.000 0.982 288 Q CB 0.344 29.034 28.738 -0.081 0.000 1.534 288 Q HN 0.663 nan 8.270 nan 0.000 0.474 289 T N -4.419 109.369 114.554 -1.277 0.000 2.942 289 T HA 0.135 4.510 4.350 0.042 0.000 0.327 289 T C 1.031 175.522 174.700 -0.348 0.000 1.360 289 T CA -0.844 60.834 62.100 -0.705 0.000 1.055 289 T CB 0.714 69.524 68.868 -0.097 0.000 1.261 289 T HN 0.365 nan 8.240 nan 0.000 0.485 290 C N 2.151 121.495 119.300 0.073 0.000 2.401 290 C HA -0.046 4.439 4.460 0.042 0.000 0.276 290 C C 2.740 177.803 174.990 0.121 0.000 1.233 290 C CA 0.975 60.107 59.018 0.189 0.000 1.753 290 C CB -1.954 25.868 27.740 0.136 0.000 2.029 290 C HN 0.962 nan 8.230 nan 0.000 0.478 291 V N -1.411 118.568 119.914 0.108 0.000 3.623 291 V HA 0.208 4.354 4.120 0.042 0.000 0.271 291 V C 1.005 177.233 176.094 0.223 0.000 1.248 291 V CA -0.318 62.087 62.300 0.175 0.000 1.156 291 V CB -1.860 30.077 31.823 0.190 0.000 0.870 291 V HN 0.620 nan 8.190 nan 0.000 0.453 292 C N 2.780 122.134 119.300 0.089 0.000 2.634 292 C HA 0.544 5.030 4.460 0.042 0.000 0.417 292 C C 1.488 176.542 174.990 0.108 0.000 1.334 292 C CA -0.083 58.953 59.018 0.031 0.000 1.829 292 C CB -0.502 27.173 27.740 -0.108 0.000 2.665 292 C HN 0.788 nan 8.230 nan 0.000 0.614 293 A N 3.374 126.230 122.820 0.060 0.000 2.553 293 A HA 0.010 4.355 4.320 0.042 0.000 0.258 293 A C 1.029 178.656 177.584 0.072 0.000 1.069 293 A CA 0.387 52.492 52.037 0.115 0.000 0.767 293 A CB -0.184 18.780 19.000 -0.061 0.000 0.997 293 A HN 0.986 nan 8.150 nan 0.000 0.512 294 N N 1.467 120.257 118.700 0.150 0.000 2.414 294 N HA 0.062 4.827 4.740 0.042 0.000 0.177 294 N C 0.110 175.725 175.510 0.175 0.000 1.062 294 N CA 0.527 53.667 53.050 0.150 0.000 0.890 294 N CB 0.308 38.908 38.487 0.187 0.000 1.070 294 N HN 0.692 nan 8.380 nan 0.000 0.454 295 R N 0.507 121.109 120.500 0.170 0.000 2.502 295 R HA 0.405 4.770 4.340 0.042 0.000 0.298 295 R C -1.137 175.199 176.300 0.059 0.000 1.018 295 R CA -0.420 55.742 56.100 0.103 0.000 0.899 295 R CB 1.883 32.087 30.300 -0.160 0.000 1.181 295 R HN 0.088 nan 8.270 nan 0.000 0.444 296 I N 4.027 124.657 120.570 0.101 0.000 2.306 296 I HA 0.256 4.451 4.170 0.042 0.000 0.288 296 I C -0.709 175.452 176.117 0.073 0.000 1.036 296 I CA -0.686 60.692 61.300 0.130 0.000 1.221 296 I CB 0.580 38.620 38.000 0.067 0.000 1.385 296 I HN 0.443 nan 8.210 nan 0.000 0.472 297 Y N 5.518 125.926 120.300 0.179 0.000 2.335 297 Y HA 0.466 5.041 4.550 0.042 0.000 0.339 297 Y C 0.057 176.111 175.900 0.257 0.000 0.987 297 Y CA -0.618 57.600 58.100 0.197 0.000 1.140 297 Y CB 1.568 39.957 38.460 -0.117 0.000 1.173 297 Y HN 0.201 nan 8.280 nan 0.000 0.486 298 V N 4.187 124.360 119.914 0.432 0.000 2.483 298 V HA 0.247 4.392 4.120 0.042 0.000 0.297 298 V C -0.300 175.777 176.094 -0.028 0.000 1.027 298 V CA -1.245 61.102 62.300 0.077 0.000 0.855 298 V CB 1.620 33.257 31.823 -0.310 0.000 0.995 298 V HN 0.697 nan 8.190 nan 0.000 0.424 299 Q N 3.014 122.553 119.800 -0.436 0.000 2.392 299 Q HA 0.192 4.557 4.340 0.042 0.000 0.262 299 Q C 1.374 177.188 176.000 -0.310 0.000 1.003 299 Q CA 0.024 55.261 55.803 -0.943 0.000 0.888 299 Q CB 0.905 29.189 28.738 -0.758 0.000 1.260 299 Q HN 0.650 nan 8.270 nan 0.000 0.435 300 R N 2.565 122.892 120.500 -0.289 0.000 2.094 300 R HA -0.192 4.173 4.340 0.042 0.000 0.239 300 R C 1.866 178.163 176.300 -0.004 0.000 1.137 300 R CA 2.015 58.059 56.100 -0.093 0.000 0.943 300 R CB -0.790 29.445 30.300 -0.109 0.000 0.850 300 R HN 0.966 nan 8.270 nan 0.000 0.433 301 G N -0.320 108.463 108.800 -0.027 0.000 2.507 301 G HA2 -0.259 3.726 3.960 0.042 0.000 0.221 301 G HA3 -0.259 3.726 3.960 0.042 0.000 0.221 301 G C 1.103 176.035 174.900 0.055 0.000 1.119 301 G CA 1.386 46.497 45.100 0.018 0.000 0.751 301 G HN 0.425 nan 8.290 nan 0.000 0.574 302 V N -3.407 116.544 119.914 0.062 0.000 3.380 302 V HA 0.406 4.552 4.120 0.042 0.000 0.307 302 V C 1.706 177.886 176.094 0.144 0.000 1.434 302 V CA -0.171 62.189 62.300 0.100 0.000 1.075 302 V CB -0.696 31.187 31.823 0.100 0.000 0.954 302 V HN 0.262 nan 8.190 nan 0.000 0.444 303 Y N 2.239 122.551 120.300 0.020 0.000 2.097 303 Y HA -0.203 4.373 4.550 0.042 0.000 0.282 303 Y C 2.243 178.214 175.900 0.117 0.000 1.152 303 Y CA 2.543 60.672 58.100 0.049 0.000 1.136 303 Y CB 0.031 38.494 38.460 0.005 0.000 0.975 303 Y HN 0.305 nan 8.280 nan 0.000 0.498 304 D N 0.051 120.632 120.400 0.302 0.000 2.097 304 D HA -0.186 4.480 4.640 0.042 0.000 0.195 304 D C 2.052 178.412 176.300 0.100 0.000 0.989 304 D CA 1.518 55.639 54.000 0.202 0.000 0.827 304 D CB -0.358 40.541 40.800 0.164 0.000 0.966 304 D HN 0.340 nan 8.370 nan 0.000 0.456 305 K N -0.268 120.193 120.400 0.101 0.000 2.057 305 K HA -0.149 4.197 4.320 0.042 0.000 0.207 305 K C 2.134 178.764 176.600 0.050 0.000 1.049 305 K CA 0.733 57.060 56.287 0.066 0.000 0.931 305 K CB -0.273 32.274 32.500 0.078 0.000 0.714 305 K HN 0.035 nan 8.250 nan 0.000 0.440 306 F N 1.036 120.948 119.950 -0.064 0.000 2.102 306 F HA -0.188 4.364 4.527 0.042 0.000 0.298 306 F C 2.008 177.725 175.800 -0.138 0.000 1.105 306 F CA 1.626 59.566 58.000 -0.100 0.000 1.239 306 F CB -0.465 38.461 39.000 -0.122 0.000 0.991 306 F HN 0.093 nan 8.300 nan 0.000 0.474 307 A N 0.218 123.028 122.820 -0.017 0.000 1.892 307 A HA -0.265 4.081 4.320 0.042 0.000 0.218 307 A C 2.064 179.564 177.584 -0.139 0.000 1.188 307 A CA 2.134 54.108 52.037 -0.104 0.000 0.631 307 A CB -1.039 17.914 19.000 -0.079 0.000 0.822 307 A HN 0.590 nan 8.150 nan 0.000 0.447 308 E N -0.396 119.749 120.200 -0.092 0.000 2.085 308 E HA -0.207 4.168 4.350 0.042 0.000 0.194 308 E C 2.132 178.650 176.600 -0.136 0.000 0.994 308 E CA 1.558 57.907 56.400 -0.085 0.000 0.801 308 E CB -0.151 29.522 29.700 -0.045 0.000 0.743 308 E HN 0.604 nan 8.360 nan 0.000 0.453 309 K N 0.292 120.578 120.400 -0.190 0.000 2.057 309 K HA -0.123 4.222 4.320 0.042 0.000 0.206 309 K C 2.152 178.580 176.600 -0.287 0.000 1.050 309 K CA 0.631 56.786 56.287 -0.221 0.000 0.935 309 K CB -0.110 32.246 32.500 -0.241 0.000 0.715 309 K HN 0.007 nan 8.250 nan 0.000 0.439 310 L N 1.008 121.977 121.223 -0.424 0.000 2.046 310 L HA -0.140 4.225 4.340 0.042 0.000 0.208 310 L C 2.176 178.915 176.870 -0.218 0.000 1.077 310 L CA 1.666 56.279 54.840 -0.377 0.000 0.747 310 L CB -0.580 41.181 42.059 -0.495 0.000 0.896 310 L HN 0.130 nan 8.230 nan 0.000 0.432 311 A N -0.576 122.141 122.820 -0.173 0.000 1.883 311 A HA -0.208 4.137 4.320 0.042 0.000 0.217 311 A C 2.455 179.962 177.584 -0.128 0.000 1.186 311 A CA 2.013 53.976 52.037 -0.123 0.000 0.624 311 A CB -1.203 17.744 19.000 -0.089 0.000 0.822 311 A HN 0.543 nan 8.150 nan 0.000 0.444 312 A N -0.452 122.291 122.820 -0.128 0.000 1.933 312 A HA -0.154 4.191 4.320 0.042 0.000 0.218 312 A C 2.114 179.620 177.584 -0.129 0.000 1.175 312 A CA 1.755 53.725 52.037 -0.113 0.000 0.628 312 A CB -0.325 18.614 19.000 -0.101 0.000 0.814 312 A HN 0.458 nan 8.150 nan 0.000 0.444 313 K N -0.432 119.875 120.400 -0.155 0.000 2.116 313 K HA 0.021 4.366 4.320 0.042 0.000 0.203 313 K C 1.937 178.412 176.600 -0.208 0.000 1.052 313 K CA 1.123 57.312 56.287 -0.163 0.000 0.952 313 K CB -0.538 31.863 32.500 -0.165 0.000 0.729 313 K HN 0.348 nan 8.250 nan 0.000 0.446 314 V N 2.041 121.810 119.914 -0.241 0.000 2.427 314 V HA -0.205 3.940 4.120 0.042 0.000 0.248 314 V C 2.064 178.003 176.094 -0.258 0.000 1.051 314 V CA 1.633 63.721 62.300 -0.352 0.000 1.048 314 V CB -0.394 31.229 31.823 -0.333 0.000 0.666 314 V HN 0.298 nan 8.190 nan 0.000 0.456 315 K N -0.248 120.046 120.400 -0.177 0.000 2.280 315 K HA -0.127 4.218 4.320 0.042 0.000 0.202 315 K C 1.917 178.441 176.600 -0.127 0.000 1.047 315 K CA 0.877 57.083 56.287 -0.136 0.000 0.942 315 K CB -0.071 32.365 32.500 -0.105 0.000 0.739 315 K HN 0.397 nan 8.250 nan 0.000 0.457 316 E N 0.635 120.754 120.200 -0.134 0.000 2.427 316 E HA -0.019 4.357 4.350 0.042 0.000 0.196 316 E C 0.179 176.708 176.600 -0.118 0.000 1.028 316 E CA 0.348 56.680 56.400 -0.113 0.000 0.864 316 E CB -0.011 29.628 29.700 -0.103 0.000 0.813 316 E HN 0.310 nan 8.360 nan 0.000 0.514 317 L N 1.883 123.013 121.223 -0.154 0.000 2.418 317 L HA 0.092 4.457 4.340 0.042 0.000 0.274 317 L C 0.772 177.583 176.870 -0.099 0.000 1.135 317 L CA 0.129 54.886 54.840 -0.138 0.000 0.870 317 L CB 0.302 42.240 42.059 -0.201 0.000 1.154 317 L HN -0.251 nan 8.230 nan 0.000 0.462 318 K N 3.308 123.665 120.400 -0.072 0.000 2.248 318 K HA 0.421 4.766 4.320 0.042 0.000 0.281 318 K C -0.946 175.627 176.600 -0.044 0.000 1.054 318 K CA -0.554 55.695 56.287 -0.064 0.000 0.903 318 K CB 1.090 33.554 32.500 -0.059 0.000 1.077 318 K HN 0.348 nan 8.250 nan 0.000 0.474 319 V N 3.309 123.191 119.914 -0.054 0.000 2.481 319 V HA 0.737 4.882 4.120 0.042 0.000 0.286 319 V C 0.669 176.687 176.094 -0.126 0.000 1.042 319 V CA -0.123 62.164 62.300 -0.022 0.000 0.928 319 V CB 1.138 32.964 31.823 0.004 0.000 0.986 319 V HN 1.075 nan 8.190 nan 0.000 0.462 320 G N 3.024 111.767 108.800 -0.095 0.000 2.321 320 G HA2 0.134 4.119 3.960 0.042 0.000 0.296 320 G HA3 0.134 4.119 3.960 0.042 0.000 0.296 320 G C -1.219 173.707 174.900 0.042 0.000 1.287 320 G CA -0.845 44.091 45.100 -0.273 0.000 0.846 320 G HN 0.580 nan 8.290 nan 0.000 0.508 321 N N 0.399 119.113 118.700 0.023 0.000 2.454 321 N HA 0.208 4.973 4.740 0.042 0.000 0.260 321 N C 1.615 177.182 175.510 0.094 0.000 1.218 321 N CA 0.897 54.039 53.050 0.153 0.000 0.904 321 N CB 1.348 39.890 38.487 0.093 0.000 1.065 321 N HN 0.848 nan 8.380 nan 0.000 0.462 322 G N 1.442 110.305 108.800 0.104 0.000 2.534 322 G HA2 -0.195 3.791 3.960 0.042 0.000 0.217 322 G HA3 -0.195 3.791 3.960 0.042 0.000 0.217 322 G C 1.243 176.168 174.900 0.041 0.000 1.128 322 G CA 1.169 46.309 45.100 0.066 0.000 0.784 322 G HN 0.726 nan 8.290 nan 0.000 0.542 323 T N -1.097 113.479 114.554 0.038 0.000 3.148 323 T HA 0.143 4.518 4.350 0.042 0.000 0.253 323 T C 0.693 175.401 174.700 0.014 0.000 1.134 323 T CA 0.414 62.528 62.100 0.024 0.000 1.051 323 T CB 0.085 68.967 68.868 0.023 0.000 0.959 323 T HN 0.473 nan 8.240 nan 0.000 0.525 324 E N 1.853 122.060 120.200 0.012 0.000 2.156 324 E HA 0.466 4.841 4.350 0.042 0.000 0.279 324 E C -2.963 173.633 176.600 -0.006 0.000 0.965 324 E CA -2.763 53.636 56.400 -0.002 0.000 0.789 324 E CB 0.904 30.597 29.700 -0.012 0.000 1.098 324 E HN 0.004 nan 8.360 nan 0.000 0.397 325 P HA 0.042 nan 4.420 nan 0.000 0.263 325 P C 0.690 177.980 177.300 -0.017 0.000 1.175 325 P CA 1.454 64.547 63.100 -0.011 0.000 0.761 325 P CB 0.673 32.365 31.700 -0.013 0.000 0.794 326 G N 1.211 110.002 108.800 -0.015 0.000 2.267 326 G HA2 -0.263 3.723 3.960 0.042 0.000 0.257 326 G HA3 -0.263 3.723 3.960 0.042 0.000 0.257 326 G C 0.219 175.106 174.900 -0.022 0.000 0.998 326 G CA 0.026 45.113 45.100 -0.021 0.000 0.620 326 G HN 0.573 nan 8.290 nan 0.000 0.529 327 V N 1.849 121.753 119.914 -0.016 0.000 2.529 327 V HA 0.318 4.463 4.120 0.042 0.000 0.292 327 V C 1.720 177.817 176.094 0.005 0.000 1.028 327 V CA 0.810 63.105 62.300 -0.008 0.000 1.074 327 V CB 1.460 33.286 31.823 0.005 0.000 0.958 327 V HN 0.993 nan 8.190 nan 0.000 0.481 328 V N 3.449 123.365 119.914 0.003 0.000 3.477 328 V HA 0.472 4.617 4.120 0.042 0.000 0.297 328 V C 0.342 176.456 176.094 0.033 0.000 1.433 328 V CA 0.129 62.435 62.300 0.011 0.000 1.052 328 V CB 0.474 32.293 31.823 -0.007 0.000 0.895 328 V HN 0.549 nan 8.190 nan 0.000 0.438 329 I N 1.921 122.520 120.570 0.049 0.000 2.468 329 I HA 0.712 4.908 4.170 0.042 0.000 0.285 329 I C 0.677 176.878 176.117 0.140 0.000 1.039 329 I CA 0.092 61.444 61.300 0.087 0.000 1.074 329 I CB 1.209 39.261 38.000 0.086 0.000 1.228 329 I HN 0.211 nan 8.210 nan 0.000 0.436 330 G N 7.679 116.565 108.800 0.144 0.000 2.531 330 G HA2 0.621 4.606 3.960 0.042 0.000 0.281 330 G HA3 0.621 4.606 3.960 0.042 0.000 0.281 330 G C -2.714 172.294 174.900 0.179 0.000 1.382 330 G CA -0.938 44.284 45.100 0.204 0.000 1.045 330 G HN 0.344 nan 8.290 nan 0.000 0.533 331 P HA 0.165 nan 4.420 nan 0.000 0.274 331 P C -0.081 177.102 177.300 -0.195 0.000 1.231 331 P CA -0.055 62.762 63.100 -0.471 0.000 0.790 331 P CB 0.884 32.113 31.700 -0.786 0.000 0.951 332 M N 1.955 121.458 119.600 -0.162 0.000 2.198 332 M HA 0.050 4.555 4.480 0.042 0.000 0.315 332 M C 1.701 177.887 176.300 -0.191 0.000 1.134 332 M CA -0.347 54.887 55.300 -0.110 0.000 1.171 332 M CB 0.214 32.766 32.600 -0.081 0.000 1.413 332 M HN 0.253 nan 8.290 nan 0.000 0.467 333 I N 0.434 120.861 120.570 -0.239 0.000 2.394 333 I HA -0.144 4.051 4.170 0.042 0.000 0.251 333 I C 0.795 176.702 176.117 -0.349 0.000 1.136 333 I CA 1.544 62.604 61.300 -0.401 0.000 1.425 333 I CB -0.017 37.427 38.000 -0.926 0.000 1.079 333 I HN 0.738 nan 8.210 nan 0.000 0.425 334 E N -1.836 118.196 120.200 -0.280 0.000 2.439 334 E HA 0.108 4.484 4.350 0.042 0.000 0.279 334 E C 0.238 176.743 176.600 -0.158 0.000 1.077 334 E CA -0.504 55.767 56.400 -0.215 0.000 0.849 334 E CB 0.510 30.071 29.700 -0.231 0.000 1.408 334 E HN 0.043 nan 8.360 nan 0.000 0.457 335 E N 0.308 120.436 120.200 -0.121 0.000 2.107 335 E HA -0.167 4.208 4.350 0.042 0.000 0.191 335 E C 2.223 178.770 176.600 -0.088 0.000 0.982 335 E CA 2.114 58.461 56.400 -0.088 0.000 0.809 335 E CB -0.152 29.511 29.700 -0.062 0.000 0.756 335 E HN 0.548 nan 8.360 nan 0.000 0.459 336 K N 0.653 121.000 120.400 -0.088 0.000 2.113 336 K HA -0.085 4.260 4.320 0.042 0.000 0.208 336 K C 2.106 178.649 176.600 -0.094 0.000 1.047 336 K CA 1.612 57.852 56.287 -0.078 0.000 0.928 336 K CB -1.203 31.255 32.500 -0.069 0.000 0.716 336 K HN 0.350 nan 8.250 nan 0.000 0.446 337 A N 0.686 123.441 122.820 -0.108 0.000 1.898 337 A HA 0.053 4.398 4.320 0.042 0.000 0.216 337 A C 2.448 179.930 177.584 -0.170 0.000 1.181 337 A CA 1.470 53.445 52.037 -0.103 0.000 0.620 337 A CB -0.263 18.693 19.000 -0.074 0.000 0.819 337 A HN 0.511 nan 8.150 nan 0.000 0.442 338 I N -0.173 120.281 120.570 -0.192 0.000 2.226 338 I HA -0.223 3.972 4.170 0.042 0.000 0.245 338 I C 2.536 178.490 176.117 -0.272 0.000 1.100 338 I CA 1.742 62.858 61.300 -0.307 0.000 1.374 338 I CB -0.617 37.281 38.000 -0.169 0.000 1.057 338 I HN 0.271 nan 8.210 nan 0.000 0.413 339 T N 0.307 114.774 114.554 -0.145 0.000 2.759 339 T HA -0.259 4.116 4.350 0.042 0.000 0.269 339 T C 1.884 176.515 174.700 -0.116 0.000 1.042 339 T CA 1.470 63.514 62.100 -0.093 0.000 1.140 339 T CB -0.241 68.594 68.868 -0.055 0.000 0.864 339 T HN 0.291 nan 8.240 nan 0.000 0.455 340 K N 0.777 121.084 120.400 -0.154 0.000 2.063 340 K HA -0.103 4.242 4.320 0.042 0.000 0.208 340 K C 2.184 178.597 176.600 -0.311 0.000 1.048 340 K CA 1.151 57.311 56.287 -0.211 0.000 0.928 340 K CB -0.317 32.051 32.500 -0.220 0.000 0.713 340 K HN 0.182 nan 8.250 nan 0.000 0.442 341 V N 1.727 121.446 119.914 -0.325 0.000 2.343 341 V HA -0.246 3.899 4.120 0.042 0.000 0.247 341 V C 2.112 178.118 176.094 -0.147 0.000 1.051 341 V CA 1.810 63.921 62.300 -0.316 0.000 1.036 341 V CB -0.466 31.022 31.823 -0.558 0.000 0.654 341 V HN 0.326 nan 8.190 nan 0.000 0.451 342 K N 0.598 120.915 120.400 -0.138 0.000 2.097 342 K HA -0.110 4.236 4.320 0.042 0.000 0.206 342 K C 2.366 179.003 176.600 0.062 0.000 1.049 342 K CA 1.464 57.770 56.287 0.031 0.000 0.933 342 K CB -0.449 32.082 32.500 0.052 0.000 0.717 342 K HN 0.481 nan 8.250 nan 0.000 0.442 343 A N 1.354 124.195 122.820 0.036 0.000 1.902 343 A HA -0.198 4.147 4.320 0.042 0.000 0.217 343 A C 1.823 179.525 177.584 0.196 0.000 1.181 343 A CA 1.363 53.460 52.037 0.099 0.000 0.623 343 A CB -0.835 18.223 19.000 0.097 0.000 0.818 343 A HN 0.374 nan 8.150 nan 0.000 0.443 344 H N -1.094 117.990 119.070 0.024 0.000 2.389 344 H HA -0.040 4.541 4.556 0.042 0.000 0.299 344 H C 2.052 177.402 175.328 0.036 0.000 1.081 344 H CA 1.180 57.249 56.048 0.035 0.000 1.345 344 H CB -0.052 29.734 29.762 0.039 0.000 1.393 344 H HN 0.456 nan 8.280 nan 0.000 0.520 345 I N 0.956 121.633 120.570 0.178 0.000 2.142 345 I HA -0.235 3.961 4.170 0.042 0.000 0.240 345 I C 2.362 178.531 176.117 0.088 0.000 1.078 345 I CA 1.143 62.519 61.300 0.126 0.000 1.343 345 I CB -0.056 38.036 38.000 0.152 0.000 1.046 345 I HN 0.220 nan 8.210 nan 0.000 0.405 346 E N 0.362 120.615 120.200 0.088 0.000 2.072 346 E HA -0.268 4.107 4.350 0.042 0.000 0.191 346 E C 1.682 178.311 176.600 0.048 0.000 0.985 346 E CA 1.560 57.998 56.400 0.062 0.000 0.801 346 E CB -0.530 29.207 29.700 0.060 0.000 0.750 346 E HN 0.534 nan 8.360 nan 0.000 0.452 347 D N 0.780 121.213 120.400 0.055 0.000 2.104 347 D HA -0.155 4.510 4.640 0.042 0.000 0.194 347 D C 1.918 178.225 176.300 0.013 0.000 0.994 347 D CA 1.998 56.018 54.000 0.034 0.000 0.830 347 D CB -0.021 40.798 40.800 0.032 0.000 0.959 347 D HN 0.118 nan 8.370 nan 0.000 0.452 348 A N -0.166 122.658 122.820 0.006 0.000 1.858 348 A HA -0.105 4.241 4.320 0.042 0.000 0.216 348 A C 2.547 180.124 177.584 -0.012 0.000 1.190 348 A CA 1.724 53.748 52.037 -0.023 0.000 0.617 348 A CB -0.940 18.036 19.000 -0.039 0.000 0.827 348 A HN 0.232 nan 8.150 nan 0.000 0.443 349 V N 1.166 121.084 119.914 0.007 0.000 2.343 349 V HA -0.240 3.906 4.120 0.042 0.000 0.247 349 V C 2.938 179.037 176.094 0.008 0.000 1.051 349 V CA 2.328 64.634 62.300 0.009 0.000 1.036 349 V CB -0.978 30.858 31.823 0.022 0.000 0.654 349 V HN 0.822 nan 8.190 nan 0.000 0.451 350 S N -0.182 115.526 115.700 0.013 0.000 2.469 350 S HA -0.193 4.303 4.470 0.042 0.000 0.238 350 S C 1.650 176.254 174.600 0.007 0.000 0.998 350 S CA 1.322 59.529 58.200 0.012 0.000 0.957 350 S CB -0.368 62.842 63.200 0.017 0.000 0.764 350 S HN 0.668 nan 8.310 nan 0.000 0.514 351 K N 0.201 120.602 120.400 0.000 0.000 2.373 351 K HA 0.359 4.704 4.320 0.042 0.000 0.202 351 K C 1.051 177.645 176.600 -0.009 0.000 1.025 351 K CA 0.363 56.648 56.287 -0.003 0.000 1.115 351 K CB 0.593 33.090 32.500 -0.005 0.000 0.858 351 K HN 0.509 nan 8.250 nan 0.000 0.525 352 G N 0.579 109.373 108.800 -0.010 0.000 2.260 352 G HA2 -0.184 3.801 3.960 0.042 0.000 0.179 352 G HA3 -0.184 3.801 3.960 0.042 0.000 0.179 352 G C 0.211 175.100 174.900 -0.018 0.000 1.002 352 G CA -0.192 44.901 45.100 -0.012 0.000 0.677 352 G HN 0.364 nan 8.290 nan 0.000 0.486 353 A N 0.282 123.087 122.820 -0.025 0.000 2.346 353 A HA 0.670 5.015 4.320 0.042 0.000 0.252 353 A C 0.366 177.947 177.584 -0.005 0.000 1.089 353 A CA 0.372 52.392 52.037 -0.028 0.000 0.797 353 A CB 0.418 19.389 19.000 -0.049 0.000 1.047 353 A HN 0.302 nan 8.150 nan 0.000 0.494 354 K N 0.464 120.868 120.400 0.006 0.000 2.376 354 K HA 0.380 4.726 4.320 0.042 0.000 0.257 354 K C -1.560 175.053 176.600 0.022 0.000 0.939 354 K CA -0.732 55.565 56.287 0.016 0.000 0.809 354 K CB 1.984 34.498 32.500 0.023 0.000 1.121 354 K HN 0.483 nan 8.250 nan 0.000 0.425 355 L N 5.969 127.206 121.223 0.023 0.000 2.312 355 L HA 0.198 4.563 4.340 0.042 0.000 0.287 355 L C 0.739 177.620 176.870 0.019 0.000 1.091 355 L CA 0.227 55.084 54.840 0.028 0.000 0.846 355 L CB -0.066 42.014 42.059 0.035 0.000 1.219 355 L HN 0.746 nan 8.230 nan 0.000 0.439 356 I N 0.976 121.557 120.570 0.019 0.000 3.419 356 I HA 0.245 4.440 4.170 0.042 0.000 0.286 356 I C 0.484 176.598 176.117 -0.005 0.000 1.268 356 I CA 0.292 61.598 61.300 0.009 0.000 1.414 356 I CB 0.093 38.101 38.000 0.013 0.000 1.074 356 I HN 0.628 nan 8.210 nan 0.000 0.457 357 T N -0.047 114.504 114.554 -0.004 0.000 3.047 357 T HA 0.520 4.895 4.350 0.042 0.000 0.340 357 T C 0.089 174.775 174.700 -0.022 0.000 1.421 357 T CA 0.289 62.375 62.100 -0.024 0.000 1.090 357 T CB 0.935 69.780 68.868 -0.039 0.000 1.292 357 T HN 0.836 nan 8.240 nan 0.000 0.480 358 G N 2.731 111.500 108.800 -0.051 0.000 2.582 358 G HA2 0.226 4.212 3.960 0.042 0.000 0.288 358 G HA3 0.226 4.212 3.960 0.042 0.000 0.288 358 G C 1.046 175.894 174.900 -0.088 0.000 1.247 358 G CA 1.211 46.261 45.100 -0.084 0.000 0.972 358 G HN 2.558 nan 8.290 nan 0.000 0.557 359 G N -1.298 107.420 108.800 -0.137 0.000 2.212 359 G HA2 0.184 4.170 3.960 0.042 0.000 0.255 359 G HA3 0.184 4.170 3.960 0.042 0.000 0.255 359 G C 0.053 174.778 174.900 -0.293 0.000 1.062 359 G CA 1.715 46.774 45.100 -0.069 0.000 0.815 359 G HN 1.978 nan 8.290 nan 0.000 0.497 360 K N -0.760 119.202 120.400 -0.731 0.000 2.508 360 K HA 0.668 5.014 4.320 0.042 0.000 0.260 360 K C -0.214 175.916 176.600 -0.783 0.000 0.949 360 K CA -1.172 54.783 56.287 -0.553 0.000 0.834 360 K CB 2.074 34.437 32.500 -0.228 0.000 1.365 360 K HN 0.127 nan 8.250 nan 0.000 0.437 361 E N 1.471 121.500 120.200 -0.286 0.000 2.415 361 E HA 0.001 4.376 4.350 0.042 0.000 0.262 361 E C 0.006 176.568 176.600 -0.063 0.000 1.038 361 E CA 0.098 56.481 56.400 -0.028 0.000 0.921 361 E CB 0.583 30.364 29.700 0.135 0.000 0.950 361 E HN 0.456 nan 8.360 nan 0.000 0.438 362 L N 1.282 122.521 121.223 0.028 0.000 3.016 362 L HA 0.309 4.675 4.340 0.042 0.000 0.267 362 L C 0.470 177.393 176.870 0.087 0.000 1.182 362 L CA -0.090 54.767 54.840 0.029 0.000 0.997 362 L CB 0.509 42.588 42.059 0.033 0.000 1.354 362 L HN 0.780 nan 8.230 nan 0.000 0.569 363 G N -0.615 108.262 108.800 0.127 0.000 2.885 363 G HA2 0.285 4.270 3.960 0.042 0.000 0.685 363 G HA3 0.285 4.270 3.960 0.042 0.000 0.685 363 G C 0.222 175.259 174.900 0.229 0.000 1.216 363 G CA -0.518 44.670 45.100 0.146 0.000 0.790 363 G HN 0.530 nan 8.290 nan 0.000 0.631 364 G N 0.015 108.899 108.800 0.140 0.000 2.596 364 G HA2 -0.155 3.830 3.960 0.042 0.000 0.295 364 G HA3 -0.155 3.830 3.960 0.042 0.000 0.295 364 G C 1.130 176.035 174.900 0.008 0.000 1.240 364 G CA 0.797 45.948 45.100 0.084 0.000 0.985 364 G HN 1.706 nan 8.290 nan 0.000 0.555 365 L N 0.425 121.546 121.223 -0.171 0.000 2.629 365 L HA 0.381 4.746 4.340 0.042 0.000 0.230 365 L C 0.296 176.988 176.870 -0.297 0.000 1.151 365 L CA -0.276 54.414 54.840 -0.250 0.000 0.924 365 L CB -0.247 41.616 42.059 -0.327 0.000 1.137 365 L HN 0.196 nan 8.230 nan 0.000 0.457 366 F N -0.167 119.827 119.950 0.073 0.000 2.396 366 F HA 0.366 4.919 4.527 0.042 0.000 0.343 366 F C -0.043 175.851 175.800 0.157 0.000 1.104 366 F CA -0.302 57.749 58.000 0.086 0.000 1.161 366 F CB 0.827 39.847 39.000 0.033 0.000 1.146 366 F HN -0.220 nan 8.300 nan 0.000 0.522 367 F N 2.286 122.337 119.950 0.168 0.000 2.569 367 F HA 0.304 4.856 4.527 0.042 0.000 0.312 367 F C -0.500 175.359 175.800 0.098 0.000 1.109 367 F CA -0.900 57.160 58.000 0.100 0.000 0.919 367 F CB 1.479 40.513 39.000 0.057 0.000 1.211 367 F HN 0.475 nan 8.300 nan 0.000 0.446 368 E N 6.863 126.787 120.200 -0.459 0.000 2.229 368 E HA 0.335 4.710 4.350 0.042 0.000 0.283 368 E C -2.468 174.085 176.600 -0.077 0.000 1.030 368 E CA -2.221 54.048 56.400 -0.218 0.000 0.836 368 E CB 1.040 30.573 29.700 -0.278 0.000 1.068 368 E HN 0.203 nan 8.360 nan 0.000 0.401 369 P HA -0.002 nan 4.420 nan 0.000 0.263 369 P C -0.534 176.816 177.300 0.083 0.000 1.175 369 P CA 0.310 63.487 63.100 0.128 0.000 0.761 369 P CB 0.776 32.411 31.700 -0.108 0.000 0.794 370 G N 1.904 110.830 108.800 0.211 0.000 2.733 370 G HA2 0.801 4.786 3.960 0.042 0.000 0.288 370 G HA3 0.801 4.786 3.960 0.042 0.000 0.288 370 G C -1.603 173.402 174.900 0.175 0.000 1.373 370 G CA -0.697 44.489 45.100 0.144 0.000 0.895 370 G HN 0.388 nan 8.290 nan 0.000 0.479 371 I N -0.016 120.616 120.570 0.102 0.000 2.607 371 I HA 0.351 4.546 4.170 0.042 0.000 0.290 371 I C -0.899 175.251 176.117 0.056 0.000 1.129 371 I CA -0.534 60.815 61.300 0.082 0.000 1.042 371 I CB 2.448 40.477 38.000 0.048 0.000 1.242 371 I HN 0.136 nan 8.210 nan 0.000 0.421 372 L N 4.996 126.245 121.223 0.043 0.000 2.317 372 L HA 0.651 5.016 4.340 0.042 0.000 0.281 372 L C 0.323 177.209 176.870 0.026 0.000 1.024 372 L CA -0.451 54.402 54.840 0.022 0.000 0.810 372 L CB 2.010 44.065 42.059 -0.007 0.000 1.240 372 L HN 0.652 nan 8.230 nan 0.000 0.427 373 T N -2.091 112.495 114.554 0.053 0.000 2.949 373 T HA 0.620 4.995 4.350 0.042 0.000 0.287 373 T C 0.840 175.587 174.700 0.079 0.000 1.034 373 T CA -0.093 62.091 62.100 0.141 0.000 1.018 373 T CB 1.700 70.691 68.868 0.205 0.000 1.135 373 T HN 0.942 nan 8.240 nan 0.000 0.532 374 G N -0.032 108.828 108.800 0.101 0.000 2.168 374 G HA2 -0.205 3.780 3.960 0.042 0.000 0.257 374 G HA3 -0.205 3.780 3.960 0.042 0.000 0.257 374 G C 0.068 174.904 174.900 -0.107 0.000 0.997 374 G CA 0.050 45.129 45.100 -0.034 0.000 0.708 374 G HN 1.105 nan 8.290 nan 0.000 0.520 375 V N 1.266 121.056 119.914 -0.207 0.000 2.637 375 V HA 0.631 4.777 4.120 0.042 0.000 0.296 375 V C 1.046 176.849 176.094 -0.485 0.000 1.046 375 V CA 0.702 62.713 62.300 -0.481 0.000 1.066 375 V CB 1.151 32.436 31.823 -0.898 0.000 0.968 375 V HN 0.913 nan 8.190 nan 0.000 0.483 376 T N -0.021 114.364 114.554 -0.283 0.000 2.831 376 T HA 0.338 4.713 4.350 0.042 0.000 0.287 376 T C 0.932 175.772 174.700 0.234 0.000 1.070 376 T CA 0.056 62.182 62.100 0.043 0.000 1.010 376 T CB 1.640 70.539 68.868 0.052 0.000 1.264 376 T HN 0.660 nan 8.240 nan 0.000 0.532 377 S N -0.276 115.604 115.700 0.300 0.000 2.555 377 S HA -0.038 4.458 4.470 0.042 0.000 0.230 377 S C 1.092 175.788 174.600 0.160 0.000 0.978 377 S CA 0.751 59.119 58.200 0.279 0.000 0.934 377 S CB -0.667 62.661 63.200 0.212 0.000 0.766 377 S HN 0.852 nan 8.310 nan 0.000 0.533 378 D N 0.502 120.966 120.400 0.107 0.000 2.339 378 D HA 0.125 4.790 4.640 0.042 0.000 0.217 378 D C 0.422 176.749 176.300 0.046 0.000 1.050 378 D CA -0.063 53.976 54.000 0.065 0.000 0.856 378 D CB -0.202 40.626 40.800 0.046 0.000 0.922 378 D HN 0.400 nan 8.370 nan 0.000 0.518 379 M N 0.182 119.811 119.600 0.048 0.000 2.342 379 M HA 0.123 4.628 4.480 0.042 0.000 0.332 379 M C 0.873 177.167 176.300 -0.010 0.000 1.166 379 M CA -0.962 54.338 55.300 -0.001 0.000 1.086 379 M CB 2.116 34.685 32.600 -0.051 0.000 1.541 379 M HN -0.240 nan 8.290 nan 0.000 0.462 380 L N 2.379 123.560 121.223 -0.070 0.000 2.081 380 L HA -0.138 4.228 4.340 0.042 0.000 0.212 380 L C 2.119 178.834 176.870 -0.258 0.000 1.080 380 L CA 1.715 56.477 54.840 -0.131 0.000 0.754 380 L CB -0.595 41.371 42.059 -0.155 0.000 0.893 380 L HN 0.697 nan 8.230 nan 0.000 0.433 381 V N -0.669 119.031 119.914 -0.357 0.000 2.913 381 V HA -0.175 3.970 4.120 0.042 0.000 0.260 381 V C 2.488 178.647 176.094 0.109 0.000 1.098 381 V CA 1.290 63.434 62.300 -0.260 0.000 1.121 381 V CB -0.330 31.420 31.823 -0.122 0.000 0.714 381 V HN 0.497 nan 8.190 nan 0.000 0.487 382 A N -0.682 122.261 122.820 0.205 0.000 1.972 382 A HA -0.131 4.214 4.320 0.042 0.000 0.219 382 A C 2.232 179.919 177.584 0.171 0.000 1.169 382 A CA 1.683 53.890 52.037 0.283 0.000 0.635 382 A CB -0.212 18.974 19.000 0.311 0.000 0.810 382 A HN 0.502 nan 8.150 nan 0.000 0.446 383 K N -0.684 119.795 120.400 0.131 0.000 2.412 383 K HA 0.187 4.533 4.320 0.042 0.000 0.202 383 K C -0.343 176.367 176.600 0.183 0.000 1.102 383 K CA 0.218 56.591 56.287 0.143 0.000 1.027 383 K CB 0.835 33.396 32.500 0.102 0.000 0.931 383 K HN 0.610 nan 8.250 nan 0.000 0.557 384 E N 1.227 121.525 120.200 0.164 0.000 2.227 384 E HA 0.232 4.608 4.350 0.042 0.000 0.268 384 E C -0.985 175.808 176.600 0.322 0.000 0.907 384 E CA -0.501 56.045 56.400 0.243 0.000 0.786 384 E CB 1.946 31.816 29.700 0.283 0.000 1.191 384 E HN -0.010 nan 8.360 nan 0.000 0.411 385 E N 1.035 121.403 120.200 0.280 0.000 2.290 385 E HA 0.049 4.424 4.350 0.042 0.000 0.277 385 E C 0.273 177.056 176.600 0.304 0.000 1.035 385 E CA 0.055 56.621 56.400 0.277 0.000 0.873 385 E CB 0.868 30.680 29.700 0.186 0.000 1.029 385 E HN 0.454 nan 8.360 nan 0.000 0.419 386 T N 2.830 117.569 114.554 0.308 0.000 2.857 386 T HA -0.130 4.245 4.350 0.042 0.000 0.266 386 T C 0.498 175.282 174.700 0.141 0.000 1.048 386 T CA 0.218 62.362 62.100 0.072 0.000 1.139 386 T CB -0.200 68.772 68.868 0.173 0.000 0.874 386 T HN 0.565 nan 8.240 nan 0.000 0.455 387 F N 1.396 121.341 119.950 -0.009 0.000 3.048 387 F HA -0.092 4.460 4.527 0.042 0.000 0.269 387 F C 0.864 176.659 175.800 -0.009 0.000 0.960 387 F CA 0.731 58.735 58.000 0.007 0.000 0.909 387 F CB -1.349 37.679 39.000 0.047 0.000 0.837 387 F HN 0.375 nan 8.300 nan 0.000 0.768 388 G N -0.911 107.901 108.800 0.019 0.000 2.600 388 G HA2 0.601 4.586 3.960 0.042 0.000 0.293 388 G HA3 0.601 4.586 3.960 0.042 0.000 0.293 388 G C -3.217 171.679 174.900 -0.007 0.000 1.408 388 G CA -0.713 44.379 45.100 -0.015 0.000 0.782 388 G HN -0.179 nan 8.290 nan 0.000 0.482 389 P HA 0.366 nan 4.420 nan 0.000 0.219 389 P C -1.016 176.426 177.300 0.237 0.000 1.832 389 P CA -0.145 63.052 63.100 0.163 0.000 1.014 389 P CB 0.464 32.383 31.700 0.365 0.000 1.939 390 L N 1.623 122.884 121.223 0.062 0.000 2.406 390 L HA 0.723 5.088 4.340 0.042 0.000 0.272 390 L C -0.849 176.023 176.870 0.002 0.000 0.980 390 L CA -0.884 54.023 54.840 0.111 0.000 0.831 390 L CB 2.082 44.222 42.059 0.135 0.000 1.253 390 L HN 0.119 nan 8.230 nan 0.000 0.406 391 A N 6.667 129.512 122.820 0.042 0.000 2.294 391 A HA 0.794 5.139 4.320 0.042 0.000 0.316 391 A C -2.584 175.022 177.584 0.037 0.000 1.359 391 A CA -1.312 50.726 52.037 0.002 0.000 0.956 391 A CB -0.203 18.827 19.000 0.049 0.000 1.155 391 A HN 0.482 nan 8.150 nan 0.000 0.544 392 P HA 0.408 nan 4.420 nan 0.000 0.297 392 P C -0.889 176.405 177.300 -0.009 0.000 1.342 392 P CA -0.080 63.007 63.100 -0.022 0.000 0.801 392 P CB 0.928 32.608 31.700 -0.032 0.000 0.920 393 L N 4.564 125.768 121.223 -0.030 0.000 2.262 393 L HA 0.458 4.824 4.340 0.042 0.000 0.288 393 L C -0.017 176.933 176.870 0.133 0.000 1.035 393 L CA -0.535 54.345 54.840 0.067 0.000 0.820 393 L CB -0.002 42.053 42.059 -0.007 0.000 1.204 393 L HN 0.230 nan 8.230 nan 0.000 0.424 394 F N 1.952 121.915 119.950 0.021 0.000 2.408 394 F HA 0.571 5.124 4.527 0.043 0.000 0.344 394 F C 0.855 176.824 175.800 0.282 0.000 1.112 394 F CA -0.565 57.454 58.000 0.030 0.000 1.096 394 F CB 1.439 40.219 39.000 -0.367 0.000 1.129 394 F HN 0.496 nan 8.300 nan 0.000 0.486 395 A N 4.618 127.667 122.820 0.380 0.000 2.340 395 A HA 0.717 5.062 4.320 0.042 0.000 0.268 395 A C -0.907 176.905 177.584 0.380 0.000 1.100 395 A CA -0.264 51.915 52.037 0.237 0.000 0.803 395 A CB 0.163 19.012 19.000 -0.251 0.000 1.043 395 A HN 0.755 nan 8.150 nan 0.000 0.488 396 F N -0.706 119.334 119.950 0.151 0.000 2.662 396 F HA 0.627 5.180 4.527 0.043 0.000 0.312 396 F C -0.269 175.571 175.800 0.066 0.000 1.113 396 F CA -1.025 57.039 58.000 0.107 0.000 0.951 396 F CB 1.224 40.287 39.000 0.105 0.000 1.344 396 F HN 0.414 nan 8.300 nan 0.000 0.462 397 D N 0.036 120.508 120.400 0.120 0.000 2.490 397 D HA 0.074 4.739 4.640 0.042 0.000 0.244 397 D C 0.569 176.953 176.300 0.140 0.000 0.979 397 D CA 1.582 55.594 54.000 0.020 0.000 0.924 397 D CB 0.525 41.362 40.800 0.061 0.000 1.075 397 D HN 0.675 nan 8.370 nan 0.000 0.488 398 T N -1.934 112.821 114.554 0.336 0.000 2.908 398 T HA 0.314 4.690 4.350 0.042 0.000 0.290 398 T C 0.855 175.798 174.700 0.404 0.000 1.034 398 T CA -0.760 61.527 62.100 0.312 0.000 1.010 398 T CB 3.088 72.057 68.868 0.169 0.000 1.068 398 T HN -0.091 nan 8.240 nan 0.000 0.481 399 E N 0.577 120.999 120.200 0.371 0.000 2.097 399 E HA -0.253 4.122 4.350 0.042 0.000 0.196 399 E C 1.428 178.084 176.600 0.094 0.000 1.000 399 E CA 1.795 58.395 56.400 0.332 0.000 0.804 399 E CB -0.046 29.778 29.700 0.207 0.000 0.740 399 E HN 0.760 nan 8.360 nan 0.000 0.454 400 E N 0.768 121.006 120.200 0.064 0.000 2.051 400 E HA -0.211 4.164 4.350 0.042 0.000 0.192 400 E C 1.883 178.465 176.600 -0.030 0.000 0.991 400 E CA 1.430 57.832 56.400 0.002 0.000 0.799 400 E CB -0.239 29.469 29.700 0.012 0.000 0.748 400 E HN 0.393 nan 8.360 nan 0.000 0.449 401 E N 0.323 120.525 120.200 0.003 0.000 2.051 401 E HA -0.170 4.205 4.350 0.042 0.000 0.192 401 E C 2.048 178.549 176.600 -0.164 0.000 0.991 401 E CA 1.143 57.529 56.400 -0.024 0.000 0.799 401 E CB -0.014 29.731 29.700 0.075 0.000 0.748 401 E HN 0.163 nan 8.360 nan 0.000 0.449 402 V N 0.815 120.547 119.914 -0.303 0.000 2.515 402 V HA -0.180 3.965 4.120 0.042 0.000 0.250 402 V C 2.125 177.893 176.094 -0.544 0.000 1.058 402 V CA 1.197 63.083 62.300 -0.691 0.000 1.064 402 V CB -0.214 30.734 31.823 -1.458 0.000 0.675 402 V HN 0.300 nan 8.190 nan 0.000 0.461 403 I N 0.150 120.533 120.570 -0.312 0.000 2.202 403 I HA -0.152 4.044 4.170 0.042 0.000 0.242 403 I C 2.697 178.696 176.117 -0.196 0.000 1.091 403 I CA 1.383 62.544 61.300 -0.232 0.000 1.368 403 I CB -0.644 37.266 38.000 -0.149 0.000 1.058 403 I HN 0.345 nan 8.210 nan 0.000 0.410 404 A N 0.235 122.959 122.820 -0.161 0.000 1.883 404 A HA -0.282 4.063 4.320 0.042 0.000 0.217 404 A C 2.258 179.757 177.584 -0.141 0.000 1.186 404 A CA 1.770 53.736 52.037 -0.119 0.000 0.624 404 A CB -0.666 18.286 19.000 -0.080 0.000 0.822 404 A HN 0.479 nan 8.150 nan 0.000 0.444 405 Q N -0.949 118.721 119.800 -0.218 0.000 2.079 405 Q HA -0.040 4.325 4.340 0.042 0.000 0.200 405 Q C 2.461 178.282 176.000 -0.298 0.000 0.974 405 Q CA 1.156 56.811 55.803 -0.246 0.000 0.840 405 Q CB -0.366 28.177 28.738 -0.326 0.000 0.898 405 Q HN 0.686 nan 8.270 nan 0.000 0.430 406 A N 1.604 124.168 122.820 -0.426 0.000 1.940 406 A HA -0.197 4.148 4.320 0.042 0.000 0.219 406 A C 1.628 179.236 177.584 0.040 0.000 1.176 406 A CA 1.605 53.489 52.037 -0.255 0.000 0.631 406 A CB -0.374 18.453 19.000 -0.288 0.000 0.814 406 A HN 0.280 nan 8.150 nan 0.000 0.446 407 N N 0.127 118.822 118.700 -0.008 0.000 2.461 407 N HA -0.011 4.755 4.740 0.042 0.000 0.188 407 N C -0.175 175.314 175.510 -0.035 0.000 1.134 407 N CA 0.490 53.539 53.050 -0.000 0.000 0.878 407 N CB -0.046 38.414 38.487 -0.044 0.000 0.972 407 N HN 0.415 nan 8.380 nan 0.000 0.456 408 D N 0.656 121.041 120.400 -0.026 0.000 2.631 408 D HA 0.112 4.777 4.640 0.042 0.000 0.227 408 D C -0.738 175.563 176.300 0.001 0.000 1.146 408 D CA 0.034 54.019 54.000 -0.024 0.000 1.009 408 D CB -0.157 40.630 40.800 -0.022 0.000 1.057 408 D HN -0.070 nan 8.370 nan 0.000 0.509 409 T N 0.306 114.849 114.554 -0.019 0.000 2.885 409 T HA 0.217 4.592 4.350 0.042 0.000 0.322 409 T C 1.268 175.890 174.700 -0.130 0.000 1.387 409 T CA -0.748 61.344 62.100 -0.014 0.000 1.041 409 T CB 0.599 69.540 68.868 0.121 0.000 1.287 409 T HN 0.161 nan 8.240 nan 0.000 0.491 410 I N 0.221 120.617 120.570 -0.290 0.000 3.176 410 I HA 0.353 4.548 4.170 0.042 0.000 0.275 410 I C -0.341 175.500 176.117 -0.460 0.000 1.298 410 I CA 0.307 61.349 61.300 -0.429 0.000 1.445 410 I CB -0.329 37.328 38.000 -0.572 0.000 1.075 410 I HN 0.199 nan 8.210 nan 0.000 0.482 411 F N 1.490 121.413 119.950 -0.044 0.000 2.518 411 F HA 0.749 5.301 4.527 0.041 0.000 0.338 411 F C 0.997 176.682 175.800 -0.192 0.000 1.065 411 F CA -1.143 56.829 58.000 -0.047 0.000 1.012 411 F CB 1.410 40.437 39.000 0.045 0.000 1.297 411 F HN -0.144 nan 8.300 nan 0.000 0.489 412 G N 0.736 109.565 108.800 0.049 0.000 4.918 412 G HA2 0.281 4.266 3.960 0.042 0.000 0.220 412 G HA3 0.281 4.266 3.960 0.042 0.000 0.220 412 G C -0.616 174.287 174.900 0.004 0.000 2.090 412 G CA -0.174 44.713 45.100 -0.355 0.000 0.632 412 G HN 0.507 nan 8.290 nan 0.000 0.234 413 L N 0.968 122.334 121.223 0.239 0.000 2.292 413 L HA 0.906 5.272 4.340 0.042 0.000 0.196 413 L C 1.271 178.296 176.870 0.259 0.000 1.246 413 L CA 1.379 56.345 54.840 0.211 0.000 0.864 413 L CB -0.243 41.910 42.059 0.156 0.000 1.044 413 L HN 0.380 nan 8.230 nan 0.000 0.504 414 A N -0.870 122.070 122.820 0.199 0.000 2.340 414 A HA 0.859 5.205 4.320 0.042 0.000 0.331 414 A C -0.919 176.468 177.584 -0.328 0.000 1.140 414 A CA 0.054 52.059 52.037 -0.055 0.000 0.801 414 A CB 0.978 19.918 19.000 -0.099 0.000 1.234 414 A HN 0.651 nan 8.150 nan 0.000 0.469 415 A N 0.359 122.779 122.820 -0.667 0.000 2.566 415 A HA 0.870 5.215 4.320 0.042 0.000 0.292 415 A C -1.664 175.445 177.584 -0.792 0.000 1.112 415 A CA -0.481 51.090 52.037 -0.776 0.000 0.707 415 A CB 1.030 19.394 19.000 -1.061 0.000 1.302 415 A HN 0.990 nan 8.150 nan 0.000 0.409 416 Y N -0.862 119.402 120.300 -0.059 0.000 2.544 416 Y HA 0.680 5.256 4.550 0.043 0.000 0.342 416 Y C -0.567 175.315 175.900 -0.030 0.000 1.062 416 Y CA -0.782 57.277 58.100 -0.069 0.000 1.023 416 Y CB 2.145 40.505 38.460 -0.168 0.000 1.308 416 Y HN 0.915 nan 8.280 nan 0.000 0.457 417 F N -0.706 119.218 119.950 -0.044 0.000 2.678 417 F HA 0.752 5.303 4.527 0.040 0.000 0.308 417 F C -2.494 173.407 175.800 0.169 0.000 1.118 417 F CA -1.659 56.366 58.000 0.042 0.000 0.959 417 F CB 1.499 40.576 39.000 0.128 0.000 1.305 417 F HN 0.404 nan 8.300 nan 0.000 0.443 418 Y N 1.035 121.411 120.300 0.126 0.000 2.338 418 Y HA 0.638 5.214 4.550 0.044 0.000 0.333 418 Y C -0.044 176.075 175.900 0.365 0.000 0.968 418 Y CA -0.628 57.533 58.100 0.103 0.000 1.123 418 Y CB 2.315 40.821 38.460 0.076 0.000 1.165 418 Y HN 0.997 nan 8.280 nan 0.000 0.452 419 T N 1.848 116.613 114.554 0.351 0.000 2.886 419 T HA 0.222 4.598 4.350 0.042 0.000 0.330 419 T C -0.250 174.593 174.700 0.239 0.000 1.488 419 T CA -0.565 61.727 62.100 0.319 0.000 1.054 419 T CB 1.415 70.414 68.868 0.220 0.000 1.348 419 T HN 0.606 nan 8.240 nan 0.000 0.489 420 E N 1.585 121.890 120.200 0.174 0.000 2.481 420 E HA 0.125 4.500 4.350 0.042 0.000 0.198 420 E C 0.439 177.122 176.600 0.139 0.000 1.027 420 E CA -0.045 56.435 56.400 0.134 0.000 0.900 420 E CB 0.256 30.022 29.700 0.109 0.000 0.993 420 E HN 0.534 nan 8.360 nan 0.000 0.482 421 N N 0.686 119.459 118.700 0.121 0.000 2.444 421 N HA -0.003 4.762 4.740 0.042 0.000 0.271 421 N C 0.491 176.073 175.510 0.120 0.000 1.069 421 N CA -0.099 53.012 53.050 0.102 0.000 0.965 421 N CB 0.684 39.192 38.487 0.035 0.000 1.092 421 N HN -0.106 nan 8.380 nan 0.000 0.476 422 F N 3.957 123.920 119.950 0.022 0.000 2.075 422 F HA -0.170 4.381 4.527 0.040 0.000 0.297 422 F C 2.247 178.036 175.800 -0.018 0.000 1.113 422 F CA 1.505 59.515 58.000 0.017 0.000 1.218 422 F CB -0.156 38.853 39.000 0.015 0.000 0.984 422 F HN 0.492 nan 8.300 nan 0.000 0.472 423 S N 0.488 116.233 115.700 0.074 0.000 2.356 423 S HA -0.234 4.262 4.470 0.042 0.000 0.223 423 S C 2.083 176.569 174.600 -0.190 0.000 1.032 423 S CA 1.366 59.527 58.200 -0.065 0.000 1.005 423 S CB -0.524 62.700 63.200 0.040 0.000 0.867 423 S HN 0.416 nan 8.310 nan 0.000 0.449 424 R N 1.333 121.730 120.500 -0.171 0.000 2.105 424 R HA -0.127 4.239 4.340 0.042 0.000 0.239 424 R C 2.273 178.388 176.300 -0.309 0.000 1.135 424 R CA 1.354 57.293 56.100 -0.268 0.000 0.967 424 R CB -0.466 29.638 30.300 -0.326 0.000 0.861 424 R HN 0.386 nan 8.270 nan 0.000 0.442 425 A N 1.359 124.019 122.820 -0.266 0.000 1.902 425 A HA -0.139 4.206 4.320 0.042 0.000 0.217 425 A C 2.097 179.483 177.584 -0.329 0.000 1.181 425 A CA 1.330 53.188 52.037 -0.297 0.000 0.623 425 A CB -0.381 18.373 19.000 -0.410 0.000 0.818 425 A HN 0.296 nan 8.150 nan 0.000 0.443 426 I N -0.499 119.824 120.570 -0.410 0.000 2.202 426 I HA -0.182 4.013 4.170 0.042 0.000 0.242 426 I C 2.601 178.558 176.117 -0.268 0.000 1.091 426 I CA 1.376 62.477 61.300 -0.331 0.000 1.368 426 I CB -1.278 36.521 38.000 -0.335 0.000 1.058 426 I HN 0.364 nan 8.210 nan 0.000 0.410 427 R N 0.232 120.569 120.500 -0.271 0.000 2.081 427 R HA -0.099 4.266 4.340 0.042 0.000 0.235 427 R C 2.358 178.481 176.300 -0.294 0.000 1.131 427 R CA 1.184 57.143 56.100 -0.236 0.000 0.960 427 R CB -0.281 29.895 30.300 -0.207 0.000 0.856 427 R HN 0.212 nan 8.270 nan 0.000 0.436 428 V N 0.737 120.381 119.914 -0.451 0.000 2.446 428 V HA -0.184 3.962 4.120 0.042 0.000 0.244 428 V C 2.436 178.155 176.094 -0.624 0.000 1.039 428 V CA 1.867 63.795 62.300 -0.620 0.000 1.045 428 V CB -0.157 31.087 31.823 -0.965 0.000 0.681 428 V HN 0.446 nan 8.190 nan 0.000 0.459 429 S N 0.391 115.750 115.700 -0.569 0.000 2.400 429 S HA -0.257 4.238 4.470 0.042 0.000 0.232 429 S C 1.727 176.233 174.600 -0.157 0.000 1.025 429 S CA 1.838 59.901 58.200 -0.228 0.000 0.993 429 S CB -0.441 62.751 63.200 -0.013 0.000 0.808 429 S HN 0.739 nan 8.310 nan 0.000 0.478 430 E N 1.435 121.531 120.200 -0.173 0.000 2.170 430 E HA 0.180 4.556 4.350 0.042 0.000 0.191 430 E C 2.256 178.789 176.600 -0.113 0.000 0.981 430 E CA 0.735 57.062 56.400 -0.121 0.000 0.830 430 E CB -0.259 29.373 29.700 -0.113 0.000 0.775 430 E HN 0.709 nan 8.360 nan 0.000 0.470 431 A N 1.035 123.768 122.820 -0.145 0.000 2.123 431 A HA 0.053 4.399 4.320 0.042 0.000 0.214 431 A C 1.106 178.641 177.584 -0.082 0.000 1.152 431 A CA 0.077 52.045 52.037 -0.116 0.000 0.728 431 A CB -0.170 18.752 19.000 -0.130 0.000 0.814 431 A HN 0.079 nan 8.150 nan 0.000 0.464 432 L N 1.550 122.728 121.223 -0.075 0.000 2.433 432 L HA 0.082 4.448 4.340 0.042 0.000 0.275 432 L C -0.074 176.885 176.870 0.149 0.000 1.128 432 L CA -0.144 54.732 54.840 0.060 0.000 0.875 432 L CB 0.633 42.697 42.059 0.007 0.000 1.171 432 L HN 0.338 nan 8.230 nan 0.000 0.463 433 E N 4.776 125.036 120.200 0.100 0.000 1.972 433 E HA 0.161 4.536 4.350 0.042 0.000 0.292 433 E C -1.391 174.948 176.600 -0.435 0.000 1.193 433 E CA 0.036 56.351 56.400 -0.141 0.000 1.228 433 E CB 0.047 29.616 29.700 -0.217 0.000 1.167 433 E HN 0.351 nan 8.360 nan 0.000 0.479 434 Y N -1.390 118.879 120.300 -0.052 0.000 2.524 434 Y HA 0.317 4.892 4.550 0.041 0.000 0.347 434 Y C 1.305 177.175 175.900 -0.050 0.000 1.005 434 Y CA -1.040 57.035 58.100 -0.041 0.000 1.025 434 Y CB 1.815 40.240 38.460 -0.058 0.000 1.275 434 Y HN 0.259 nan 8.280 nan 0.000 0.460 435 G N 1.384 110.226 108.800 0.069 0.000 2.484 435 G HA2 0.055 4.040 3.960 0.042 0.000 0.218 435 G HA3 0.055 4.040 3.960 0.042 0.000 0.218 435 G C 0.094 174.986 174.900 -0.012 0.000 1.130 435 G CA 0.447 45.556 45.100 0.014 0.000 0.784 435 G HN 0.431 nan 8.290 nan 0.000 0.543 436 M N 0.268 119.878 119.600 0.016 0.000 2.326 436 M HA 0.483 4.988 4.480 0.042 0.000 0.292 436 M C -1.759 174.487 176.300 -0.089 0.000 1.081 436 M CA -0.516 54.748 55.300 -0.060 0.000 0.919 436 M CB 3.467 36.032 32.600 -0.058 0.000 1.634 436 M HN -0.267 nan 8.290 nan 0.000 0.451 437 V N 1.587 121.446 119.914 -0.092 0.000 2.525 437 V HA 0.712 4.857 4.120 0.042 0.000 0.299 437 V C 0.068 176.126 176.094 -0.061 0.000 1.034 437 V CA -0.722 61.525 62.300 -0.089 0.000 0.863 437 V CB 2.001 33.842 31.823 0.031 0.000 0.999 437 V HN 1.007 nan 8.190 nan 0.000 0.423 438 G N 2.111 110.848 108.800 -0.105 0.000 2.319 438 G HA2 0.479 4.464 3.960 0.042 0.000 0.308 438 G HA3 0.479 4.464 3.960 0.042 0.000 0.308 438 G C -0.670 174.161 174.900 -0.115 0.000 1.117 438 G CA -0.259 44.848 45.100 0.011 0.000 0.903 438 G HN 0.860 nan 8.290 nan 0.000 0.436 439 H N 2.989 121.821 119.070 -0.397 0.000 2.595 439 H HA 0.182 4.763 4.556 0.041 0.000 0.313 439 H C 0.167 175.057 175.328 -0.731 0.000 1.023 439 H CA -0.735 54.801 56.048 -0.853 0.000 1.218 439 H CB 0.421 29.744 29.762 -0.732 0.000 1.403 439 H HN 0.560 nan 8.280 nan 0.000 0.477 440 N N 2.644 120.601 118.700 -1.238 0.000 2.741 440 N HA -0.191 4.574 4.740 0.042 0.000 0.251 440 N C -0.687 174.262 175.510 -0.934 0.000 1.112 440 N CA 1.564 53.642 53.050 -1.620 0.000 0.750 440 N CB -1.171 36.695 38.487 -1.036 0.000 1.119 440 N HN 0.706 nan 8.380 nan 0.000 0.561 441 T N -2.935 111.309 114.554 -0.517 0.000 2.889 441 T HA 0.616 4.991 4.350 0.042 0.000 0.315 441 T C 0.807 175.623 174.700 0.194 0.000 1.291 441 T CA 0.085 62.169 62.100 -0.027 0.000 1.028 441 T CB 1.540 70.389 68.868 -0.032 0.000 1.235 441 T HN 0.065 nan 8.240 nan 0.000 0.491 442 G N 2.001 110.952 108.800 0.252 0.000 3.159 442 G HA2 0.351 4.336 3.960 0.042 0.000 0.232 442 G HA3 0.351 4.336 3.960 0.042 0.000 0.232 442 G C 0.020 175.002 174.900 0.136 0.000 1.116 442 G CA -0.081 45.122 45.100 0.172 0.000 0.767 442 G HN 0.583 nan 8.290 nan 0.000 0.547 443 L N 1.928 123.241 121.223 0.150 0.000 2.319 443 L HA 0.483 4.848 4.340 0.042 0.000 0.281 443 L C 0.620 177.572 176.870 0.137 0.000 1.005 443 L CA -0.559 54.352 54.840 0.117 0.000 0.828 443 L CB 1.722 43.816 42.059 0.059 0.000 1.227 443 L HN 0.261 nan 8.230 nan 0.000 0.415 444 I N -1.924 118.755 120.570 0.182 0.000 4.338 444 I HA 0.254 4.449 4.170 0.042 0.000 0.329 444 I C 0.296 176.592 176.117 0.299 0.000 1.378 444 I CA -0.080 61.349 61.300 0.214 0.000 1.170 444 I CB 1.052 39.197 38.000 0.242 0.000 1.206 444 I HN 0.301 nan 8.210 nan 0.000 0.432 445 S N 3.394 119.178 115.700 0.140 0.000 2.545 445 S HA 0.507 5.002 4.470 0.042 0.000 0.275 445 S C -0.319 174.307 174.600 0.042 0.000 1.299 445 S CA -0.316 57.871 58.200 -0.021 0.000 1.048 445 S CB 0.723 63.684 63.200 -0.397 0.000 0.938 445 S HN 0.798 nan 8.310 nan 0.000 0.496 446 N N 0.379 119.136 118.700 0.094 0.000 3.356 446 N HA 0.145 4.910 4.740 0.042 0.000 0.246 446 N C -0.242 175.187 175.510 -0.135 0.000 1.480 446 N CA -0.796 52.291 53.050 0.062 0.000 0.877 446 N CB 0.396 38.906 38.487 0.037 0.000 1.431 446 N HN 0.379 nan 8.380 nan 0.000 0.500 447 E N -0.240 119.645 120.200 -0.526 0.000 2.452 447 E HA 0.034 4.409 4.350 0.042 0.000 0.197 447 E C 0.935 176.945 176.600 -0.983 0.000 1.022 447 E CA 0.974 56.763 56.400 -1.020 0.000 0.890 447 E CB -0.107 28.704 29.700 -1.481 0.000 0.918 447 E HN 0.560 nan 8.360 nan 0.000 0.496 448 V N -2.005 117.438 119.914 -0.785 0.000 3.506 448 V HA 0.537 4.682 4.120 0.042 0.000 0.263 448 V C 0.987 176.812 176.094 -0.449 0.000 1.203 448 V CA 0.187 61.851 62.300 -1.060 0.000 1.133 448 V CB -0.070 31.303 31.823 -0.749 0.000 0.802 448 V HN 0.301 nan 8.190 nan 0.000 0.459 449 A N 1.603 124.353 122.820 -0.117 0.000 2.354 449 A HA 0.895 5.241 4.320 0.042 0.000 0.321 449 A C -2.997 174.548 177.584 -0.065 0.000 1.125 449 A CA -2.168 49.818 52.037 -0.085 0.000 0.799 449 A CB 1.215 20.112 19.000 -0.171 0.000 1.293 449 A HN 0.247 nan 8.150 nan 0.000 0.452 450 P HA 0.407 nan 4.420 nan 0.000 0.287 450 P C -1.309 175.822 177.300 -0.283 0.000 1.294 450 P CA 0.199 63.312 63.100 0.022 0.000 0.776 450 P CB 0.244 32.029 31.700 0.142 0.000 0.889 451 F N 2.930 122.954 119.950 0.124 0.000 2.427 451 F HA 0.727 5.280 4.527 0.044 0.000 0.346 451 F C 1.256 177.098 175.800 0.070 0.000 1.120 451 F CA 0.411 58.464 58.000 0.090 0.000 1.033 451 F CB 2.025 41.086 39.000 0.101 0.000 1.126 451 F HN 0.523 nan 8.300 nan 0.000 0.462 452 G N 1.020 109.917 108.800 0.161 0.000 2.315 452 G HA2 0.485 4.470 3.960 0.042 0.000 0.294 452 G HA3 0.485 4.470 3.960 0.042 0.000 0.294 452 G C -1.446 173.501 174.900 0.079 0.000 1.300 452 G CA -0.254 44.917 45.100 0.118 0.000 0.843 452 G HN 0.866 nan 8.290 nan 0.000 0.527 453 G N -1.576 107.264 108.800 0.067 0.000 2.568 453 G HA2 0.901 4.886 3.960 0.042 0.000 0.313 453 G HA3 0.901 4.886 3.960 0.042 0.000 0.313 453 G C -0.141 174.771 174.900 0.020 0.000 1.227 453 G CA 0.160 45.293 45.100 0.056 0.000 0.979 453 G HN 1.810 nan 8.290 nan 0.000 0.486 454 V N -2.194 117.714 119.914 -0.010 0.000 3.177 454 V HA 0.845 4.990 4.120 0.042 0.000 0.319 454 V C 0.624 176.694 176.094 -0.040 0.000 1.125 454 V CA -0.571 61.705 62.300 -0.041 0.000 1.029 454 V CB 0.980 32.753 31.823 -0.083 0.000 1.119 454 V HN 1.103 nan 8.190 nan 0.000 0.452 455 K N -0.663 119.704 120.400 -0.055 0.000 1.898 455 K HA -0.273 4.072 4.320 0.042 0.000 0.256 455 K C 1.026 177.618 176.600 -0.012 0.000 1.652 455 K CA 1.856 58.107 56.287 -0.060 0.000 0.589 455 K CB -1.118 31.316 32.500 -0.109 0.000 0.785 455 K HN 0.873 nan 8.250 nan 0.000 0.824 456 Q N 0.478 120.269 119.800 -0.014 0.000 2.415 456 Q HA 0.080 4.445 4.340 0.042 0.000 0.206 456 Q C 0.897 177.039 176.000 0.236 0.000 0.946 456 Q CA 0.436 56.270 55.803 0.051 0.000 0.951 456 Q CB 0.260 28.953 28.738 -0.076 0.000 1.026 456 Q HN 0.331 nan 8.270 nan 0.000 0.510 457 S N -0.009 115.834 115.700 0.239 0.000 2.562 457 S HA 0.177 4.672 4.470 0.042 0.000 0.221 457 S C 0.680 175.364 174.600 0.140 0.000 0.975 457 S CA 0.496 58.834 58.200 0.231 0.000 0.918 457 S CB 0.446 63.756 63.200 0.184 0.000 0.772 457 S HN 0.627 nan 8.310 nan 0.000 0.531 458 G N 0.221 109.087 108.800 0.110 0.000 2.357 458 G HA2 0.243 4.229 3.960 0.042 0.000 0.289 458 G HA3 0.243 4.229 3.960 0.042 0.000 0.289 458 G C -2.192 172.743 174.900 0.058 0.000 1.302 458 G CA -1.125 44.029 45.100 0.091 0.000 0.936 458 G HN 0.173 nan 8.290 nan 0.000 0.513 459 L N 0.300 121.555 121.223 0.054 0.000 2.431 459 L HA 0.761 5.127 4.340 0.042 0.000 0.266 459 L C 0.719 177.607 176.870 0.030 0.000 0.978 459 L CA 0.085 54.943 54.840 0.030 0.000 0.822 459 L CB 1.927 43.999 42.059 0.022 0.000 1.310 459 L HN 2.437 nan 8.230 nan 0.000 0.409 460 G N 1.864 110.676 108.800 0.020 0.000 2.746 460 G HA2 -0.070 3.916 3.960 0.042 0.000 0.685 460 G HA3 -0.070 3.916 3.960 0.042 0.000 0.685 460 G C -1.412 173.524 174.900 0.059 0.000 1.350 460 G CA -0.944 44.172 45.100 0.027 0.000 0.837 460 G HN 0.481 nan 8.290 nan 0.000 0.564 461 R N 0.226 120.783 120.500 0.095 0.000 2.795 461 R HA 0.661 5.026 4.340 0.042 0.000 0.275 461 R C -0.312 176.121 176.300 0.222 0.000 0.981 461 R CA -0.726 55.466 56.100 0.154 0.000 0.917 461 R CB 1.933 32.326 30.300 0.155 0.000 1.202 461 R HN 0.761 nan 8.270 nan 0.000 0.469 462 E N -0.229 120.142 120.200 0.284 0.000 2.277 462 E HA 0.598 4.973 4.350 0.042 0.000 0.266 462 E C -0.277 176.641 176.600 0.530 0.000 0.901 462 E CA -0.720 55.882 56.400 0.336 0.000 0.782 462 E CB 2.286 32.081 29.700 0.158 0.000 1.228 462 E HN 0.756 nan 8.360 nan 0.000 0.424 463 G N 1.604 110.825 108.800 0.702 0.000 2.855 463 G HA2 -0.049 3.937 3.960 0.042 0.000 0.352 463 G HA3 -0.049 3.937 3.960 0.042 0.000 0.352 463 G C -0.056 175.122 174.900 0.463 0.000 1.415 463 G CA -0.030 45.465 45.100 0.658 0.000 0.871 463 G HN 1.654 nan 8.290 nan 0.000 0.543 464 S N -1.983 113.709 115.700 -0.014 0.000 3.914 464 S HA -0.149 4.347 4.470 0.042 0.000 0.674 464 S C 1.449 176.348 174.600 0.500 0.000 1.528 464 S CA 1.414 59.680 58.200 0.109 0.000 1.636 464 S CB -0.902 62.398 63.200 0.166 0.000 0.356 464 S HN 2.659 nan 8.310 nan 0.000 1.280 465 K N 0.324 120.889 120.400 0.275 0.000 2.360 465 K HA -0.144 4.201 4.320 0.042 0.000 0.201 465 K C 1.289 177.849 176.600 -0.066 0.000 1.046 465 K CA 2.162 58.469 56.287 0.033 0.000 0.940 465 K CB -0.507 31.846 32.500 -0.246 0.000 0.748 465 K HN 0.749 nan 8.250 nan 0.000 0.465 466 Y N 1.047 121.523 120.300 0.294 0.000 2.482 466 Y HA 0.225 4.792 4.550 0.027 0.000 0.270 466 Y C 2.545 178.612 175.900 0.278 0.000 1.152 466 Y CA 0.272 58.511 58.100 0.232 0.000 1.292 466 Y CB -0.073 38.484 38.460 0.162 0.000 1.070 466 Y HN 0.198 nan 8.280 nan 0.000 0.528 467 G N 0.046 109.172 108.800 0.542 0.000 2.403 467 G HA2 -0.196 3.790 3.960 0.042 0.000 0.216 467 G HA3 -0.196 3.790 3.960 0.042 0.000 0.216 467 G C 1.685 176.780 174.900 0.326 0.000 1.154 467 G CA 0.555 45.955 45.100 0.500 0.000 0.784 467 G HN 0.449 nan 8.290 nan 0.000 0.538 468 I N 1.231 122.017 120.570 0.361 0.000 2.394 468 I HA -0.126 4.069 4.170 0.042 0.000 0.251 468 I C 2.896 179.144 176.117 0.220 0.000 1.136 468 I CA 1.593 63.019 61.300 0.211 0.000 1.425 468 I CB -0.072 38.062 38.000 0.222 0.000 1.079 468 I HN 0.478 nan 8.210 nan 0.000 0.425 469 E N 0.047 120.367 120.200 0.200 0.000 2.338 469 E HA -0.227 4.148 4.350 0.042 0.000 0.197 469 E C 1.306 177.948 176.600 0.070 0.000 1.007 469 E CA 0.687 57.171 56.400 0.139 0.000 0.849 469 E CB -0.321 29.470 29.700 0.152 0.000 0.774 469 E HN 0.516 nan 8.360 nan 0.000 0.506 470 E N 0.299 120.519 120.200 0.033 0.000 2.338 470 E HA -0.138 4.237 4.350 0.042 0.000 0.197 470 E C 0.417 176.719 176.600 -0.496 0.000 1.007 470 E CA 0.854 57.118 56.400 -0.227 0.000 0.849 470 E CB -0.093 29.417 29.700 -0.317 0.000 0.774 470 E HN 0.577 nan 8.360 nan 0.000 0.506 471 Y N -0.418 119.890 120.300 0.013 0.000 2.636 471 Y HA 0.324 4.898 4.550 0.039 0.000 0.260 471 Y C 0.509 176.423 175.900 0.022 0.000 1.177 471 Y CA -0.134 57.972 58.100 0.010 0.000 1.209 471 Y CB 0.663 39.115 38.460 -0.012 0.000 1.166 471 Y HN -0.176 nan 8.280 nan 0.000 0.531 472 L N 0.249 121.530 121.223 0.097 0.000 2.354 472 L HA 0.540 4.905 4.340 0.042 0.000 0.264 472 L C -0.517 176.382 176.870 0.049 0.000 1.008 472 L CA -1.048 53.840 54.840 0.080 0.000 0.819 472 L CB 2.278 44.386 42.059 0.082 0.000 1.339 472 L HN -0.144 nan 8.230 nan 0.000 0.420 473 E N 0.914 121.142 120.200 0.048 0.000 2.183 473 E HA 0.373 4.748 4.350 0.042 0.000 0.271 473 E C -1.004 175.625 176.600 0.048 0.000 0.919 473 E CA -0.490 55.935 56.400 0.040 0.000 0.781 473 E CB 2.326 32.047 29.700 0.036 0.000 1.140 473 E HN 0.412 nan 8.360 nan 0.000 0.402 474 T N 2.720 117.304 114.554 0.051 0.000 2.817 474 T HA 0.251 4.627 4.350 0.042 0.000 0.293 474 T C 0.171 174.914 174.700 0.072 0.000 0.964 474 T CA -0.139 61.998 62.100 0.062 0.000 1.085 474 T CB 0.648 69.553 68.868 0.061 0.000 0.921 474 T HN 0.166 nan 8.240 nan 0.000 0.502 475 K N 2.959 123.409 120.400 0.082 0.000 2.413 475 K HA 0.323 4.668 4.320 0.042 0.000 0.257 475 K C -1.548 175.140 176.600 0.146 0.000 0.946 475 K CA -0.838 55.505 56.287 0.092 0.000 0.823 475 K CB 0.967 33.500 32.500 0.055 0.000 1.109 475 K HN 0.578 nan 8.250 nan 0.000 0.427 476 Y N 6.233 126.545 120.300 0.020 0.000 2.341 476 Y HA 0.405 4.981 4.550 0.044 0.000 0.340 476 Y C -1.051 174.860 175.900 0.018 0.000 0.997 476 Y CA -1.089 57.023 58.100 0.020 0.000 1.149 476 Y CB 0.527 38.998 38.460 0.019 0.000 1.171 476 Y HN 0.429 nan 8.280 nan 0.000 0.494 477 I N 7.281 127.780 120.570 -0.117 0.000 2.389 477 I HA 0.254 4.449 4.170 0.042 0.000 0.288 477 I C -0.833 175.095 176.117 -0.315 0.000 0.999 477 I CA -0.762 60.380 61.300 -0.262 0.000 1.129 477 I CB 1.266 39.219 38.000 -0.078 0.000 1.288 477 I HN 0.673 nan 8.210 nan 0.000 0.444 478 C N 5.688 124.708 119.300 -0.468 0.000 2.271 478 C HA 0.601 5.086 4.460 0.042 0.000 0.323 478 C C 0.205 175.141 174.990 -0.090 0.000 1.245 478 C CA -0.090 58.794 59.018 -0.223 0.000 1.548 478 C CB -0.217 27.364 27.740 -0.266 0.000 2.214 478 C HN 0.784 nan 8.230 nan 0.000 0.477 479 S N 4.314 120.012 115.700 -0.003 0.000 2.456 479 S HA 0.743 5.238 4.470 0.042 0.000 0.316 479 S C 0.069 174.725 174.600 0.093 0.000 1.089 479 S CA -0.362 57.856 58.200 0.030 0.000 1.101 479 S CB 1.428 64.649 63.200 0.034 0.000 0.995 479 S HN 1.091 nan 8.310 nan 0.000 0.468 480 A N 3.014 125.880 122.820 0.077 0.000 2.304 480 A HA 0.811 5.156 4.320 0.042 0.000 0.301 480 A C -0.658 177.021 177.584 0.159 0.000 1.132 480 A CA -0.557 51.532 52.037 0.088 0.000 0.819 480 A CB 0.259 19.266 19.000 0.012 0.000 1.094 480 A HN 0.914 nan 8.150 nan 0.000 0.492 481 Y N -1.585 118.714 120.300 -0.000 0.000 2.609 481 Y HA 0.775 5.350 4.550 0.043 0.000 0.342 481 Y C -0.108 175.792 175.900 0.001 0.000 1.058 481 Y CA -0.864 57.236 58.100 -0.001 0.000 1.055 481 Y CB 0.908 39.368 38.460 0.001 0.000 1.292 481 Y HN 0.714 nan 8.280 nan 0.000 0.476 482 K N 2.590 122.976 120.400 -0.024 0.000 2.284 482 K HA 0.466 4.812 4.320 0.042 0.000 0.287 482 K C -0.311 176.254 176.600 -0.057 0.000 1.081 482 K CA -0.717 55.514 56.287 -0.094 0.000 0.910 482 K CB 0.163 32.662 32.500 -0.001 0.000 1.088 482 K HN 0.872 nan 8.250 nan 0.000 0.478 483 R N 0.000 120.364 120.500 -0.226 0.000 2.786 483 R HA 0.000 4.365 4.340 0.042 0.000 0.208 483 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 483 R CB 0.000 30.222 30.300 -0.129 0.000 0.687 483 R HN 0.000 nan 8.270 nan 0.000 0.535