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 3bdf_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE AVPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIXXXXXXA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE XSXXXXXXXT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.454 176.300 0.256 0.000 1.140 4 M CA 0.000 55.342 55.300 0.070 0.000 0.988 4 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 5 P HA 0.345 nan 4.420 nan 0.000 0.271 5 P C 0.689 178.050 177.300 0.102 0.000 1.233 5 P CA 0.556 63.753 63.100 0.163 0.000 0.789 5 P CB 1.293 33.029 31.700 0.060 0.000 0.951 6 V N -1.009 118.912 119.914 0.011 0.000 0.686 6 V HA -0.323 3.797 4.120 0.001 0.000 0.092 6 V C 0.734 176.853 176.094 0.042 0.000 0.858 6 V CA 1.048 63.354 62.300 0.010 0.000 3.114 6 V CB -2.601 29.232 31.823 0.017 0.000 0.237 6 V HN 0.971 nan 8.190 nan 0.000 0.175 7 L N -0.876 120.376 121.223 0.049 0.000 3.737 7 L HA -0.132 4.208 4.340 0.001 0.000 0.418 7 L C 0.068 176.971 176.870 0.055 0.000 1.216 7 L CA 1.690 56.557 54.840 0.046 0.000 0.915 7 L CB -2.234 39.867 42.059 0.069 0.000 1.834 7 L HN 0.922 nan 8.230 nan 0.000 0.943 8 E N 1.427 121.652 120.200 0.042 0.000 2.301 8 E HA 0.430 4.781 4.350 0.001 0.000 0.275 8 E C 0.185 176.705 176.600 -0.134 0.000 1.030 8 E CA 0.033 56.419 56.400 -0.023 0.000 0.852 8 E CB 0.801 30.555 29.700 0.091 0.000 1.060 8 E HN 0.723 nan 8.360 nan 0.000 0.401 9 N N 0.957 119.486 118.700 -0.286 0.000 2.381 9 N HA 0.302 5.043 4.740 0.001 0.000 0.294 9 N C -0.542 174.454 175.510 -0.857 0.000 1.216 9 N CA -0.792 51.821 53.050 -0.727 0.000 0.803 9 N CB 1.283 39.459 38.487 -0.519 0.000 1.372 9 N HN 0.203 nan 8.380 nan 0.000 0.500 10 R N 0.072 119.628 120.500 -1.573 0.000 2.767 10 R HA 0.422 4.763 4.340 0.001 0.000 0.377 10 R C -0.371 175.680 176.300 -0.414 0.000 1.151 10 R CA -0.549 55.136 56.100 -0.693 0.000 1.046 10 R CB 0.524 30.637 30.300 -0.312 0.000 1.404 10 R HN 0.706 nan 8.270 nan 0.000 0.580 11 A N 0.952 123.528 122.820 -0.407 0.000 2.386 11 A HA 0.532 4.852 4.320 0.001 0.000 0.246 11 A C 0.497 178.026 177.584 -0.091 0.000 1.089 11 A CA -0.258 51.715 52.037 -0.108 0.000 0.790 11 A CB 0.308 19.272 19.000 -0.059 0.000 1.042 11 A HN 0.430 nan 8.150 nan 0.000 0.497 12 A N 0.412 123.206 122.820 -0.043 0.000 2.565 12 A HA 0.253 4.574 4.320 0.001 0.000 0.237 12 A C 0.940 178.495 177.584 -0.049 0.000 1.053 12 A CA 0.060 52.073 52.037 -0.040 0.000 0.755 12 A CB 0.079 19.064 19.000 -0.025 0.000 0.980 12 A HN 0.791 nan 8.150 nan 0.000 0.506 13 Q N 1.259 121.030 119.800 -0.049 0.000 2.398 13 Q HA 0.129 4.469 4.340 0.001 0.000 0.204 13 Q C 1.023 177.000 176.000 -0.037 0.000 0.932 13 Q CA 1.126 56.898 55.803 -0.050 0.000 0.916 13 Q CB 0.470 29.177 28.738 -0.052 0.000 1.024 13 Q HN 0.942 nan 8.270 nan 0.000 0.504 14 G N -0.126 108.656 108.800 -0.030 0.000 3.000 14 G HA2 0.076 4.037 3.960 0.001 0.000 0.170 14 G HA3 0.076 4.037 3.960 0.001 0.000 0.170 14 G C -1.490 173.397 174.900 -0.021 0.000 1.160 14 G CA -0.443 44.642 45.100 -0.024 0.000 0.945 14 G HN 0.016 nan 8.290 nan 0.000 0.593 15 D N 1.385 121.774 120.400 -0.018 0.000 2.352 15 D HA 0.137 4.778 4.640 0.001 0.000 0.245 15 D C 1.990 178.280 176.300 -0.016 0.000 1.224 15 D CA -0.567 53.423 54.000 -0.016 0.000 0.879 15 D CB 0.609 41.400 40.800 -0.015 0.000 1.057 15 D HN 0.420 nan 8.370 nan 0.000 0.491 16 I N 1.499 122.060 120.570 -0.016 0.000 2.700 16 I HA -0.165 4.005 4.170 0.001 0.000 0.261 16 I C 1.517 177.627 176.117 -0.012 0.000 1.219 16 I CA 1.238 62.529 61.300 -0.014 0.000 1.463 16 I CB -0.612 37.380 38.000 -0.014 0.000 1.092 16 I HN 0.302 nan 8.210 nan 0.000 0.452 17 T N -1.233 113.313 114.554 -0.012 0.000 3.081 17 T HA 0.465 4.816 4.350 0.001 0.000 0.255 17 T C 0.817 175.511 174.700 -0.010 0.000 1.113 17 T CA 0.179 62.273 62.100 -0.010 0.000 1.082 17 T CB -0.189 68.673 68.868 -0.010 0.000 0.939 17 T HN 0.432 nan 8.240 nan 0.000 0.506 18 A N 2.111 124.925 122.820 -0.010 0.000 2.306 18 A HA 0.724 5.044 4.320 0.001 0.000 0.330 18 A C -2.669 174.909 177.584 -0.010 0.000 1.146 18 A CA -2.201 49.830 52.037 -0.010 0.000 0.827 18 A CB 0.332 19.326 19.000 -0.011 0.000 1.178 18 A HN 0.206 nan 8.150 nan 0.000 0.490 19 P HA 0.219 nan 4.420 nan 0.000 0.261 19 P C 1.044 178.337 177.300 -0.010 0.000 1.183 19 P CA 2.026 65.121 63.100 -0.008 0.000 0.761 19 P CB 0.456 32.151 31.700 -0.008 0.000 0.785 20 G N 2.989 111.783 108.800 -0.010 0.000 2.212 20 G HA2 -0.303 3.657 3.960 0.001 0.000 0.266 20 G HA3 -0.303 3.657 3.960 0.001 0.000 0.266 20 G C 1.261 176.152 174.900 -0.015 0.000 0.978 20 G CA 0.366 45.458 45.100 -0.012 0.000 0.632 20 G HN 0.758 nan 8.290 nan 0.000 0.537 21 G N 0.184 108.975 108.800 -0.015 0.000 2.534 21 G HA2 0.344 4.305 3.960 0.001 0.000 0.217 21 G HA3 0.344 4.305 3.960 0.001 0.000 0.217 21 G C 1.530 176.418 174.900 -0.019 0.000 1.128 21 G CA 1.828 46.918 45.100 -0.017 0.000 0.784 21 G HN 1.581 nan 8.290 nan 0.000 0.542 22 A N -0.043 122.767 122.820 -0.016 0.000 2.308 22 A HA 0.397 4.718 4.320 0.001 0.000 0.217 22 A C 1.262 178.835 177.584 -0.017 0.000 1.216 22 A CA -0.486 51.542 52.037 -0.015 0.000 0.864 22 A CB 0.018 19.012 19.000 -0.010 0.000 0.902 22 A HN 0.274 nan 8.150 nan 0.000 0.499 23 R N 0.206 120.694 120.500 -0.020 0.000 2.585 23 R HA 0.121 4.462 4.340 0.001 0.000 0.275 23 R C 0.618 176.897 176.300 -0.034 0.000 1.018 23 R CA 0.174 56.261 56.100 -0.023 0.000 1.072 23 R CB 0.363 30.648 30.300 -0.024 0.000 0.953 23 R HN 0.389 nan 8.270 nan 0.000 0.419 24 R N 2.078 122.557 120.500 -0.034 0.000 2.265 24 R HA 0.172 4.513 4.340 0.001 0.000 0.194 24 R C 0.184 176.442 176.300 -0.071 0.000 0.931 24 R CA 0.301 56.366 56.100 -0.058 0.000 1.032 24 R CB 0.300 30.579 30.300 -0.035 0.000 0.980 24 R HN 0.381 nan 8.270 nan 0.000 0.497 25 L N 0.247 121.442 121.223 -0.047 0.000 2.344 25 L HA 0.283 4.623 4.340 0.001 0.000 0.272 25 L C 1.270 178.115 176.870 -0.042 0.000 1.035 25 L CA -0.379 54.435 54.840 -0.044 0.000 0.807 25 L CB 1.861 43.905 42.059 -0.025 0.000 1.237 25 L HN 0.038 nan 8.230 nan 0.000 0.442 26 T N -2.756 111.773 114.554 -0.042 0.000 3.023 26 T HA 0.468 4.818 4.350 0.001 0.000 0.253 26 T C 0.516 175.201 174.700 -0.026 0.000 1.038 26 T CA 0.216 62.294 62.100 -0.036 0.000 0.962 26 T CB 0.600 69.443 68.868 -0.041 0.000 1.018 26 T HN 0.819 nan 8.240 nan 0.000 0.521 27 G N 0.391 109.178 108.800 -0.022 0.000 2.340 27 G HA2 0.388 4.349 3.960 0.001 0.000 0.299 27 G HA3 0.388 4.349 3.960 0.001 0.000 0.299 27 G C -2.118 172.775 174.900 -0.012 0.000 1.291 27 G CA -0.794 44.296 45.100 -0.016 0.000 0.841 27 G HN 0.195 nan 8.290 nan 0.000 0.500 28 D N -0.476 119.919 120.400 -0.009 0.000 2.414 28 D HA 0.370 5.011 4.640 0.001 0.000 0.242 28 D C 1.014 177.311 176.300 -0.004 0.000 1.129 28 D CA 0.153 54.150 54.000 -0.005 0.000 0.885 28 D CB 0.874 41.672 40.800 -0.004 0.000 1.198 28 D HN 0.194 nan 8.370 nan 0.000 0.437 29 Q N 1.860 121.659 119.800 -0.001 0.000 2.219 29 Q HA 0.043 4.384 4.340 0.001 0.000 0.209 29 Q C 1.399 177.401 176.000 0.004 0.000 0.854 29 Q CA 0.141 55.945 55.803 0.002 0.000 0.960 29 Q CB 0.590 29.332 28.738 0.006 0.000 1.116 29 Q HN 0.554 nan 8.270 nan 0.000 0.500 30 T N 1.091 115.646 114.554 0.002 0.000 2.684 30 T HA -0.152 4.199 4.350 0.001 0.000 0.267 30 T C 1.885 176.585 174.700 0.000 0.000 1.036 30 T CA 1.605 63.706 62.100 0.001 0.000 1.148 30 T CB -0.022 68.846 68.868 -0.000 0.000 0.863 30 T HN 0.403 nan 8.240 nan 0.000 0.436 31 A N 1.466 124.286 122.820 -0.001 0.000 1.902 31 A HA 0.180 4.501 4.320 0.001 0.000 0.217 31 A C 2.664 180.249 177.584 0.001 0.000 1.181 31 A CA 1.818 53.854 52.037 -0.002 0.000 0.623 31 A CB -1.136 17.863 19.000 -0.002 0.000 0.818 31 A HN 0.510 nan 8.150 nan 0.000 0.443 32 A N -0.829 121.994 122.820 0.005 0.000 1.902 32 A HA -0.020 4.300 4.320 0.001 0.000 0.217 32 A C 2.116 179.709 177.584 0.014 0.000 1.181 32 A CA 1.731 53.776 52.037 0.012 0.000 0.623 32 A CB -0.537 18.472 19.000 0.015 0.000 0.818 32 A HN 0.489 nan 8.150 nan 0.000 0.443 33 L N -0.370 120.859 121.223 0.011 0.000 2.072 33 L HA -0.047 4.294 4.340 0.001 0.000 0.205 33 L C 2.499 179.367 176.870 -0.003 0.000 1.079 33 L CA 2.106 56.951 54.840 0.009 0.000 0.752 33 L CB -0.617 41.448 42.059 0.010 0.000 0.906 33 L HN 0.492 nan 8.230 nan 0.000 0.436 34 R N -0.478 120.018 120.500 -0.006 0.000 2.103 34 R HA -0.204 4.137 4.340 0.001 0.000 0.242 34 R C 1.639 177.926 176.300 -0.021 0.000 1.142 34 R CA 2.015 58.107 56.100 -0.014 0.000 0.960 34 R CB -0.293 30.000 30.300 -0.011 0.000 0.858 34 R HN 0.370 nan 8.270 nan 0.000 0.439 35 D N -0.379 120.013 120.400 -0.014 0.000 2.310 35 D HA -0.051 4.589 4.640 0.001 0.000 0.212 35 D C 1.371 177.654 176.300 -0.030 0.000 0.965 35 D CA 0.944 54.934 54.000 -0.018 0.000 0.879 35 D CB 0.097 40.895 40.800 -0.003 0.000 0.921 35 D HN 0.173 nan 8.370 nan 0.000 0.510 36 S N -0.302 115.383 115.700 -0.026 0.000 2.558 36 S HA 0.123 4.594 4.470 0.001 0.000 0.217 36 S C 0.871 175.414 174.600 -0.095 0.000 0.975 36 S CA -0.069 58.102 58.200 -0.050 0.000 0.912 36 S CB 0.444 63.641 63.200 -0.004 0.000 0.776 36 S HN 0.179 nan 8.310 nan 0.000 0.526 37 L N 1.793 122.968 121.223 -0.079 0.000 2.272 37 L HA 0.545 4.885 4.340 0.001 0.000 0.289 37 L C -0.019 176.781 176.870 -0.117 0.000 1.032 37 L CA -0.303 54.481 54.840 -0.092 0.000 0.810 37 L CB 1.535 43.557 42.059 -0.062 0.000 1.205 37 L HN -0.005 nan 8.230 nan 0.000 0.422 38 S N 0.975 116.576 115.700 -0.165 0.000 2.548 38 S HA 0.275 4.746 4.470 0.001 0.000 0.276 38 S C -0.405 174.009 174.600 -0.309 0.000 1.129 38 S CA -0.623 57.461 58.200 -0.194 0.000 0.931 38 S CB 1.799 64.886 63.200 -0.188 0.000 1.068 38 S HN 0.686 nan 8.310 nan 0.000 0.480 39 D N 2.665 122.888 120.400 -0.296 0.000 2.388 39 D HA 0.275 4.916 4.640 0.001 0.000 0.221 39 D C 0.128 176.215 176.300 -0.354 0.000 1.133 39 D CA 0.065 53.803 54.000 -0.437 0.000 0.831 39 D CB 0.235 40.925 40.800 -0.183 0.000 0.962 39 D HN 0.472 nan 8.370 nan 0.000 0.502 40 K N 0.911 121.160 120.400 -0.252 0.000 2.180 40 K HA 0.266 4.586 4.320 0.001 0.000 0.251 40 K C -2.361 174.249 176.600 0.015 0.000 1.014 40 K CA -1.493 54.739 56.287 -0.092 0.000 0.913 40 K CB 0.217 32.669 32.500 -0.080 0.000 1.008 40 K HN 0.012 nan 8.250 nan 0.000 0.490 41 P HA -0.046 nan 4.420 nan 0.000 0.267 41 P C -1.278 176.072 177.300 0.084 0.000 1.200 41 P CA 0.083 63.256 63.100 0.120 0.000 0.772 41 P CB 0.637 32.367 31.700 0.051 0.000 0.855 42 A N 3.069 125.948 122.820 0.099 0.000 2.320 42 A HA 0.173 4.493 4.320 0.001 0.000 0.287 42 A C 1.420 178.997 177.584 -0.011 0.000 1.181 42 A CA -0.329 51.726 52.037 0.030 0.000 0.831 42 A CB -0.012 19.006 19.000 0.031 0.000 1.102 42 A HN 0.599 nan 8.150 nan 0.000 0.513 43 K N 2.119 122.500 120.400 -0.032 0.000 2.062 43 K HA -0.055 4.266 4.320 0.001 0.000 0.205 43 K C -0.022 176.514 176.600 -0.106 0.000 1.051 43 K CA 1.160 57.422 56.287 -0.041 0.000 0.941 43 K CB -0.027 32.458 32.500 -0.026 0.000 0.719 43 K HN 0.810 nan 8.250 nan 0.000 0.440 44 N N -0.011 118.576 118.700 -0.188 0.000 2.262 44 N HA 0.348 5.088 4.740 0.001 0.000 0.295 44 N C -1.152 174.197 175.510 -0.267 0.000 1.161 44 N CA -0.515 52.275 53.050 -0.434 0.000 0.767 44 N CB 2.081 40.055 38.487 -0.855 0.000 1.499 44 N HN -0.008 nan 8.380 nan 0.000 0.476 45 I N 1.469 121.887 120.570 -0.253 0.000 2.545 45 I HA 0.457 4.628 4.170 0.001 0.000 0.292 45 I C -0.600 175.411 176.117 -0.176 0.000 1.040 45 I CA -0.661 60.581 61.300 -0.098 0.000 1.068 45 I CB 2.072 40.131 38.000 0.097 0.000 1.251 45 I HN 0.269 nan 8.210 nan 0.000 0.424 46 I N 6.728 127.239 120.570 -0.098 0.000 2.410 46 I HA 0.298 4.468 4.170 0.001 0.000 0.286 46 I C -0.954 175.091 176.117 -0.120 0.000 1.009 46 I CA -0.683 60.553 61.300 -0.108 0.000 1.111 46 I CB 1.897 39.906 38.000 0.014 0.000 1.262 46 I HN 0.279 nan 8.210 nan 0.000 0.443 47 L N 8.506 129.608 121.223 -0.201 0.000 2.280 47 L HA 0.576 4.916 4.340 0.001 0.000 0.287 47 L C -1.203 175.565 176.870 -0.169 0.000 1.023 47 L CA -0.185 54.560 54.840 -0.158 0.000 0.819 47 L CB 1.057 43.050 42.059 -0.110 0.000 1.212 47 L HN 0.416 nan 8.230 nan 0.000 0.420 48 L N 6.557 127.681 121.223 -0.164 0.000 2.313 48 L HA 0.549 4.890 4.340 0.001 0.000 0.283 48 L C -0.595 176.157 176.870 -0.196 0.000 1.013 48 L CA -0.228 54.518 54.840 -0.155 0.000 0.816 48 L CB 1.566 43.546 42.059 -0.132 0.000 1.236 48 L HN 0.410 nan 8.230 nan 0.000 0.419 49 I N 2.540 123.004 120.570 -0.176 0.000 2.389 49 I HA 0.423 4.594 4.170 0.001 0.000 0.288 49 I C 0.598 176.645 176.117 -0.117 0.000 0.999 49 I CA -0.393 60.792 61.300 -0.191 0.000 1.129 49 I CB 1.541 39.439 38.000 -0.170 0.000 1.288 49 I HN 0.638 nan 8.210 nan 0.000 0.444 50 G N 4.939 113.666 108.800 -0.122 0.000 2.329 50 G HA2 0.310 4.270 3.960 0.001 0.000 0.309 50 G HA3 0.310 4.270 3.960 0.001 0.000 0.309 50 G C -0.370 174.487 174.900 -0.072 0.000 1.110 50 G CA -0.395 44.645 45.100 -0.100 0.000 0.923 50 G HN 0.495 nan 8.290 nan 0.000 0.430 51 D N 1.613 121.986 120.400 -0.044 0.000 2.520 51 D HA 0.320 4.961 4.640 0.001 0.000 0.243 51 D C 1.551 177.736 176.300 -0.191 0.000 1.160 51 D CA 1.649 55.625 54.000 -0.039 0.000 0.877 51 D CB 0.888 41.694 40.800 0.010 0.000 1.150 51 D HN 0.785 nan 8.370 nan 0.000 0.494 52 G N 3.181 111.841 108.800 -0.234 0.000 2.175 52 G HA2 -0.362 3.598 3.960 0.001 0.000 0.265 52 G HA3 -0.362 3.598 3.960 0.001 0.000 0.265 52 G C 0.617 175.334 174.900 -0.304 0.000 0.979 52 G CA 0.348 45.099 45.100 -0.583 0.000 0.663 52 G HN 0.564 nan 8.290 nan 0.000 0.533 53 M N 2.151 121.666 119.600 -0.142 0.000 3.596 53 M HA 0.432 4.912 4.480 0.001 0.000 0.219 53 M C 1.187 177.470 176.300 -0.028 0.000 1.471 53 M CA 0.490 55.749 55.300 -0.069 0.000 1.644 53 M CB -0.729 31.820 32.600 -0.085 0.000 1.083 53 M HN 0.270 nan 8.290 nan 0.000 0.579 54 G N 0.945 109.747 108.800 0.003 0.000 2.588 54 G HA2 0.065 4.025 3.960 0.001 0.000 0.278 54 G HA3 0.065 4.025 3.960 0.001 0.000 0.278 54 G C 0.335 175.263 174.900 0.046 0.000 1.307 54 G CA -0.408 44.718 45.100 0.043 0.000 1.016 54 G HN 0.610 nan 8.290 nan 0.000 0.503 55 D N -0.760 119.675 120.400 0.058 0.000 2.149 55 D HA -0.157 4.483 4.640 0.001 0.000 0.198 55 D C 2.491 178.829 176.300 0.062 0.000 0.990 55 D CA 1.625 55.660 54.000 0.058 0.000 0.839 55 D CB 0.081 40.917 40.800 0.059 0.000 0.948 55 D HN 0.290 nan 8.370 nan 0.000 0.460 56 S N 0.473 116.208 115.700 0.059 0.000 2.368 56 S HA -0.174 4.296 4.470 0.001 0.000 0.225 56 S C 1.750 176.390 174.600 0.066 0.000 1.030 56 S CA 1.219 59.450 58.200 0.053 0.000 0.999 56 S CB 0.084 63.306 63.200 0.037 0.000 0.844 56 S HN 0.068 nan 8.310 nan 0.000 0.459 57 E N 1.201 121.447 120.200 0.076 0.000 2.106 57 E HA 0.032 4.382 4.350 0.001 0.000 0.192 57 E C 1.905 178.569 176.600 0.107 0.000 0.984 57 E CA 1.018 57.476 56.400 0.095 0.000 0.806 57 E CB -0.332 29.429 29.700 0.102 0.000 0.750 57 E HN 0.584 nan 8.360 nan 0.000 0.458 58 I N 0.629 121.256 120.570 0.096 0.000 2.179 58 I HA -0.284 3.886 4.170 0.001 0.000 0.242 58 I C 1.983 178.231 176.117 0.219 0.000 1.088 58 I CA 1.445 62.835 61.300 0.150 0.000 1.357 58 I CB -0.501 37.565 38.000 0.108 0.000 1.051 58 I HN 0.126 nan 8.210 nan 0.000 0.409 59 T N 0.802 115.440 114.554 0.140 0.000 2.746 59 T HA -0.143 4.207 4.350 0.001 0.000 0.267 59 T C 2.081 176.854 174.700 0.122 0.000 1.039 59 T CA 1.423 63.591 62.100 0.114 0.000 1.142 59 T CB -0.364 68.549 68.868 0.077 0.000 0.866 59 T HN 0.472 nan 8.240 nan 0.000 0.444 60 A N 1.518 124.412 122.820 0.125 0.000 1.902 60 A HA 0.180 4.500 4.320 0.001 0.000 0.217 60 A C 2.651 180.359 177.584 0.206 0.000 1.181 60 A CA 1.804 53.923 52.037 0.135 0.000 0.623 60 A CB -1.114 17.948 19.000 0.102 0.000 0.818 60 A HN 0.510 nan 8.150 nan 0.000 0.443 61 A N -0.581 122.388 122.820 0.248 0.000 1.930 61 A HA -0.119 4.202 4.320 0.001 0.000 0.217 61 A C 2.250 180.054 177.584 0.366 0.000 1.175 61 A CA 1.568 53.822 52.037 0.362 0.000 0.627 61 A CB -0.476 18.747 19.000 0.371 0.000 0.815 61 A HN 0.542 nan 8.150 nan 0.000 0.443 62 R N -0.175 120.449 120.500 0.205 0.000 2.073 62 R HA -0.166 4.174 4.340 0.001 0.000 0.234 62 R C 1.820 178.064 176.300 -0.094 0.000 1.134 62 R CA 1.750 57.691 56.100 -0.265 0.000 0.952 62 R CB -0.348 29.800 30.300 -0.252 0.000 0.850 62 R HN 0.507 nan 8.270 nan 0.000 0.433 63 N N 0.018 118.735 118.700 0.029 0.000 2.061 63 N HA -0.236 4.504 4.740 0.001 0.000 0.193 63 N C 1.524 177.068 175.510 0.058 0.000 1.030 63 N CA 1.519 54.590 53.050 0.036 0.000 0.856 63 N CB -0.654 37.876 38.487 0.072 0.000 1.023 63 N HN 0.327 nan 8.380 nan 0.000 0.424 64 Y N 0.844 121.179 120.300 0.059 0.000 2.133 64 Y HA -0.024 4.527 4.550 0.000 0.000 0.287 64 Y C 2.234 178.194 175.900 0.100 0.000 1.134 64 Y CA 1.928 60.083 58.100 0.092 0.000 1.133 64 Y CB -0.332 38.227 38.460 0.165 0.000 0.987 64 Y HN 0.077 nan 8.280 nan 0.000 0.502 65 A N -0.780 122.215 122.820 0.291 0.000 2.030 65 A HA 0.045 4.366 4.320 0.001 0.000 0.215 65 A C 1.725 179.334 177.584 0.041 0.000 1.164 65 A CA 1.309 53.514 52.037 0.279 0.000 0.697 65 A CB -0.093 19.204 19.000 0.495 0.000 0.827 65 A HN 0.467 nan 8.150 nan 0.000 0.457 66 E N -1.201 118.947 120.200 -0.086 0.000 2.514 66 E HA 0.325 4.675 4.350 0.001 0.000 0.215 66 E C 0.764 177.299 176.600 -0.108 0.000 0.946 66 E CA 0.673 56.989 56.400 -0.140 0.000 1.038 66 E CB 0.527 30.037 29.700 -0.317 0.000 1.069 66 E HN 0.697 nan 8.360 nan 0.000 0.503 67 G N 1.146 109.887 108.800 -0.099 0.000 2.712 67 G HA2 -0.149 3.812 3.960 0.001 0.000 0.686 67 G HA3 -0.149 3.812 3.960 0.001 0.000 0.686 67 G C 0.822 175.685 174.900 -0.062 0.000 1.321 67 G CA -0.088 44.968 45.100 -0.075 0.000 0.813 67 G HN 0.214 nan 8.290 nan 0.000 0.599 68 A N 0.238 123.035 122.820 -0.038 0.000 1.917 68 A HA 0.233 4.553 4.320 0.001 0.000 0.219 68 A C 2.632 180.204 177.584 -0.020 0.000 1.182 68 A CA 2.679 54.703 52.037 -0.022 0.000 0.633 68 A CB -0.592 18.401 19.000 -0.011 0.000 0.819 68 A HN 2.417 nan 8.150 nan 0.000 0.448 69 G N -1.027 107.760 108.800 -0.022 0.000 3.233 69 G HA2 0.424 4.384 3.960 0.001 0.000 0.227 69 G HA3 0.424 4.384 3.960 0.001 0.000 0.227 69 G C 0.673 175.568 174.900 -0.008 0.000 1.175 69 G CA 0.594 45.686 45.100 -0.013 0.000 0.781 69 G HN 0.735 nan 8.290 nan 0.000 0.542 70 G N -0.485 108.300 108.800 -0.026 0.000 2.508 70 G HA2 0.517 4.478 3.960 0.001 0.000 0.278 70 G HA3 0.517 4.478 3.960 0.001 0.000 0.278 70 G C -1.165 173.764 174.900 0.048 0.000 1.389 70 G CA -0.881 44.209 45.100 -0.017 0.000 1.050 70 G HN 0.275 nan 8.290 nan 0.000 0.522 71 F N -1.057 118.786 119.950 -0.178 0.000 2.605 71 F HA 0.516 5.043 4.527 0.001 0.000 0.320 71 F C -1.568 174.163 175.800 -0.116 0.000 1.159 71 F CA -1.241 56.688 58.000 -0.119 0.000 0.999 71 F CB 1.453 40.428 39.000 -0.042 0.000 1.258 71 F HN 0.267 nan 8.300 nan 0.000 0.464 72 F N 6.204 125.868 119.950 -0.475 0.000 2.438 72 F HA 0.318 4.845 4.527 0.001 0.000 0.360 72 F C 1.279 176.534 175.800 -0.907 0.000 1.118 72 F CA -0.265 57.440 58.000 -0.491 0.000 1.164 72 F CB 1.247 40.062 39.000 -0.309 0.000 1.131 72 F HN 0.526 nan 8.300 nan 0.000 0.527 73 K N 1.875 122.059 120.400 -0.361 0.000 2.360 73 K HA -0.076 4.244 4.320 0.001 0.000 0.201 73 K C 1.912 178.385 176.600 -0.211 0.000 1.046 73 K CA 1.028 57.135 56.287 -0.300 0.000 0.945 73 K CB 0.029 32.526 32.500 -0.005 0.000 0.750 73 K HN 0.863 nan 8.250 nan 0.000 0.464 74 G N 0.920 109.612 108.800 -0.180 0.000 2.760 74 G HA2 -0.048 3.912 3.960 0.001 0.000 0.214 74 G HA3 -0.048 3.912 3.960 0.001 0.000 0.214 74 G C 1.389 176.181 174.900 -0.179 0.000 1.212 74 G CA -0.203 44.802 45.100 -0.158 0.000 0.858 74 G HN 0.025 nan 8.290 nan 0.000 0.611 75 I N 1.478 121.924 120.570 -0.206 0.000 2.208 75 I HA -0.139 4.031 4.170 0.001 0.000 0.245 75 I C 1.516 177.573 176.117 -0.101 0.000 1.097 75 I CA 1.255 62.447 61.300 -0.180 0.000 1.363 75 I CB -0.018 37.807 38.000 -0.291 0.000 1.051 75 I HN 0.079 nan 8.210 nan 0.000 0.413 76 D N 0.451 120.765 120.400 -0.143 0.000 2.339 76 D HA 0.117 4.758 4.640 0.001 0.000 0.217 76 D C 1.722 178.040 176.300 0.030 0.000 1.050 76 D CA 0.498 54.454 54.000 -0.074 0.000 0.856 76 D CB 0.424 41.144 40.800 -0.134 0.000 0.922 76 D HN 0.294 nan 8.370 nan 0.000 0.518 77 A N 0.048 122.838 122.820 -0.050 0.000 2.275 77 A HA 0.162 4.483 4.320 0.001 0.000 0.212 77 A C 0.777 178.421 177.584 0.101 0.000 1.201 77 A CA -0.135 51.988 52.037 0.144 0.000 0.843 77 A CB -0.034 19.016 19.000 0.083 0.000 0.873 77 A HN 0.073 nan 8.150 nan 0.000 0.492 78 L N 1.109 122.369 121.223 0.062 0.000 2.360 78 L HA 0.235 4.576 4.340 0.001 0.000 0.276 78 L C -1.085 175.851 176.870 0.109 0.000 1.121 78 L CA -1.128 53.764 54.840 0.087 0.000 0.845 78 L CB 0.809 42.901 42.059 0.056 0.000 1.143 78 L HN 0.109 nan 8.230 nan 0.000 0.452 79 P HA -0.039 nan 4.420 nan 0.000 0.227 79 P C 0.031 177.374 177.300 0.072 0.000 1.161 79 P CA 0.860 64.027 63.100 0.111 0.000 0.788 79 P CB 0.516 32.294 31.700 0.130 0.000 0.822 80 L N 0.612 121.872 121.223 0.062 0.000 2.325 80 L HA 0.416 4.756 4.340 0.001 0.000 0.281 80 L C 0.116 177.001 176.870 0.025 0.000 1.004 80 L CA -0.339 54.523 54.840 0.036 0.000 0.823 80 L CB 1.912 43.983 42.059 0.021 0.000 1.236 80 L HN -0.119 nan 8.230 nan 0.000 0.415 81 T N -0.363 114.203 114.554 0.021 0.000 2.900 81 T HA 0.917 5.268 4.350 0.001 0.000 0.295 81 T C -0.178 174.528 174.700 0.011 0.000 1.044 81 T CA -0.656 61.450 62.100 0.010 0.000 0.995 81 T CB 2.428 71.308 68.868 0.021 0.000 1.072 81 T HN 0.688 nan 8.240 nan 0.000 0.473 82 G N 0.614 109.413 108.800 -0.002 0.000 2.782 82 G HA2 0.622 4.583 3.960 0.001 0.000 0.304 82 G HA3 0.622 4.583 3.960 0.001 0.000 0.304 82 G C -2.140 172.768 174.900 0.013 0.000 1.315 82 G CA -0.962 44.148 45.100 0.017 0.000 0.791 82 G HN 0.722 nan 8.290 nan 0.000 0.519 83 Q N -0.443 119.392 119.800 0.057 0.000 2.347 83 Q HA 0.590 4.930 4.340 0.001 0.000 0.271 83 Q C -1.359 174.765 176.000 0.207 0.000 1.064 83 Q CA -0.820 55.042 55.803 0.100 0.000 0.800 83 Q CB 2.525 31.326 28.738 0.106 0.000 1.304 83 Q HN 0.718 nan 8.270 nan 0.000 0.438 84 Y N -1.399 118.962 120.300 0.102 0.000 2.524 84 Y HA 0.844 5.394 4.550 0.001 0.000 0.344 84 Y C -0.536 175.443 175.900 0.133 0.000 1.012 84 Y CA -1.931 56.238 58.100 0.115 0.000 1.068 84 Y CB 0.559 39.089 38.460 0.115 0.000 1.249 84 Y HN 0.575 nan 8.280 nan 0.000 0.468 85 T N 0.156 114.798 114.554 0.147 0.000 2.882 85 T HA 0.445 4.796 4.350 0.001 0.000 0.287 85 T C -0.477 174.109 174.700 -0.190 0.000 0.992 85 T CA -0.256 61.839 62.100 -0.008 0.000 1.076 85 T CB 0.579 69.528 68.868 0.135 0.000 0.961 85 T HN 0.945 nan 8.240 nan 0.000 0.490 86 H N -0.583 118.463 119.070 -0.041 0.000 2.750 86 H HA 0.296 4.853 4.556 0.000 0.000 0.252 86 H C -0.205 175.070 175.328 -0.088 0.000 1.176 86 H CA -1.210 54.739 56.048 -0.166 0.000 0.987 86 H CB -1.236 28.468 29.762 -0.097 0.000 1.810 86 H HN 0.736 nan 8.280 nan 0.000 0.630 87 Y N 0.698 120.960 120.300 -0.064 0.000 2.683 87 Y HA 0.452 5.002 4.550 0.000 0.000 0.340 87 Y C 0.396 176.279 175.900 -0.028 0.000 1.245 87 Y CA -0.652 57.437 58.100 -0.018 0.000 1.485 87 Y CB 0.385 38.818 38.460 -0.044 0.000 1.328 87 Y HN 0.323 nan 8.280 nan 0.000 0.603 88 A N 4.306 127.177 122.820 0.085 0.000 2.580 88 A HA 0.834 5.154 4.320 0.001 0.000 0.275 88 A C -0.879 176.740 177.584 0.059 0.000 1.321 88 A CA -1.145 50.893 52.037 0.000 0.000 0.924 88 A CB 0.559 19.561 19.000 0.003 0.000 1.512 88 A HN 0.825 nan 8.150 nan 0.000 0.492 89 L N 0.470 121.708 121.223 0.025 0.000 2.354 89 L HA 0.374 4.714 4.340 0.001 0.000 0.269 89 L C 0.078 176.965 176.870 0.028 0.000 1.005 89 L CA -0.847 54.008 54.840 0.025 0.000 0.819 89 L CB 1.608 43.679 42.059 0.020 0.000 1.311 89 L HN 0.780 nan 8.230 nan 0.000 0.423 90 N N 2.167 120.862 118.700 -0.008 0.000 2.475 90 N HA -0.018 4.722 4.740 0.001 0.000 0.267 90 N C 0.576 176.077 175.510 -0.016 0.000 1.169 90 N CA 0.186 53.231 53.050 -0.009 0.000 0.947 90 N CB 1.344 39.813 38.487 -0.028 0.000 1.061 90 N HN 0.676 nan 8.380 nan 0.000 0.466 91 K N 4.055 124.429 120.400 -0.043 0.000 2.057 91 K HA -0.143 4.177 4.320 0.001 0.000 0.207 91 K C 1.755 178.283 176.600 -0.120 0.000 1.049 91 K CA 1.278 57.484 56.287 -0.135 0.000 0.931 91 K CB 0.119 32.371 32.500 -0.414 0.000 0.714 91 K HN 0.630 nan 8.250 nan 0.000 0.440 92 K N -0.480 119.866 120.400 -0.090 0.000 2.076 92 K HA -0.062 4.258 4.320 0.001 0.000 0.204 92 K C 1.927 178.510 176.600 -0.029 0.000 1.051 92 K CA 1.739 57.991 56.287 -0.058 0.000 0.949 92 K CB -0.342 32.128 32.500 -0.049 0.000 0.726 92 K HN 0.177 nan 8.250 nan 0.000 0.443 93 T N -3.483 111.056 114.554 -0.025 0.000 3.037 93 T HA 0.249 4.599 4.350 0.001 0.000 0.252 93 T C 1.608 176.303 174.700 -0.008 0.000 1.073 93 T CA 0.612 62.706 62.100 -0.011 0.000 1.091 93 T CB 0.130 68.991 68.868 -0.011 0.000 0.935 93 T HN 0.490 nan 8.240 nan 0.000 0.488 94 G N 1.705 110.494 108.800 -0.019 0.000 2.184 94 G HA2 -0.276 3.684 3.960 0.001 0.000 0.264 94 G HA3 -0.276 3.684 3.960 0.001 0.000 0.264 94 G C 0.083 174.976 174.900 -0.010 0.000 0.975 94 G CA 0.425 45.517 45.100 -0.014 0.000 0.642 94 G HN 0.693 nan 8.290 nan 0.000 0.536 95 K N 1.001 121.387 120.400 -0.024 0.000 2.219 95 K HA 0.397 4.717 4.320 0.001 0.000 0.258 95 K C -2.255 174.287 176.600 -0.096 0.000 1.008 95 K CA -1.608 54.650 56.287 -0.049 0.000 0.928 95 K CB 0.441 32.912 32.500 -0.048 0.000 0.983 95 K HN 0.032 nan 8.250 nan 0.000 0.484 96 P HA -0.078 nan 4.420 nan 0.000 0.266 96 P C -1.029 175.977 177.300 -0.490 0.000 1.195 96 P CA 0.237 63.156 63.100 -0.302 0.000 0.768 96 P CB 0.437 31.778 31.700 -0.598 0.000 0.838 97 D N 1.746 121.960 120.400 -0.310 0.000 2.414 97 D HA 0.132 4.772 4.640 0.001 0.000 0.232 97 D C 0.084 176.259 176.300 -0.208 0.000 1.070 97 D CA -0.504 53.340 54.000 -0.261 0.000 0.839 97 D CB 0.491 41.259 40.800 -0.053 0.000 1.079 97 D HN 0.247 nan 8.370 nan 0.000 0.521 98 Y N 1.734 122.089 120.300 0.091 0.000 2.571 98 Y HA 0.066 4.616 4.550 0.001 0.000 0.294 98 Y C 0.862 176.844 175.900 0.137 0.000 1.141 98 Y CA 0.262 58.417 58.100 0.093 0.000 1.308 98 Y CB 0.334 38.816 38.460 0.037 0.000 1.002 98 Y HN 0.145 nan 8.280 nan 0.000 0.551 99 V N 0.302 120.355 119.914 0.231 0.000 2.357 99 V HA 0.173 4.294 4.120 0.001 0.000 0.281 99 V C 0.211 176.438 176.094 0.222 0.000 1.015 99 V CA -0.990 61.456 62.300 0.243 0.000 0.827 99 V CB 1.189 33.133 31.823 0.202 0.000 1.018 99 V HN 0.025 nan 8.190 nan 0.000 0.432 100 T N 3.527 118.248 114.554 0.277 0.000 2.860 100 T HA 0.247 4.597 4.350 0.001 0.000 0.299 100 T C -0.005 174.828 174.700 0.221 0.000 1.045 100 T CA -0.333 61.880 62.100 0.190 0.000 1.071 100 T CB 0.697 69.651 68.868 0.143 0.000 0.985 100 T HN 0.918 nan 8.240 nan 0.000 0.537 101 D N 1.224 121.666 120.400 0.071 0.000 2.478 101 D HA 0.234 4.874 4.640 0.001 0.000 0.263 101 D C 1.225 177.364 176.300 -0.269 0.000 1.153 101 D CA -0.530 53.488 54.000 0.030 0.000 1.038 101 D CB 0.562 41.391 40.800 0.048 0.000 1.120 101 D HN 0.413 nan 8.370 nan 0.000 0.564 102 S N -1.009 114.520 115.700 -0.286 0.000 2.402 102 S HA -0.067 4.403 4.470 0.001 0.000 0.229 102 S C 1.899 176.342 174.600 -0.262 0.000 1.021 102 S CA 1.289 59.289 58.200 -0.334 0.000 0.974 102 S CB -0.693 62.420 63.200 -0.145 0.000 0.800 102 S HN 0.581 nan 8.310 nan 0.000 0.484 103 A N 1.243 123.942 122.820 -0.201 0.000 1.873 103 A HA 0.253 4.573 4.320 0.001 0.000 0.215 103 A C 2.429 179.830 177.584 -0.305 0.000 1.186 103 A CA 1.660 53.558 52.037 -0.232 0.000 0.616 103 A CB -1.332 17.565 19.000 -0.171 0.000 0.823 103 A HN 0.669 nan 8.150 nan 0.000 0.442 104 A N -0.742 121.919 122.820 -0.266 0.000 1.933 104 A HA -0.041 4.280 4.320 0.001 0.000 0.218 104 A C 2.438 179.840 177.584 -0.303 0.000 1.175 104 A CA 2.024 53.894 52.037 -0.278 0.000 0.628 104 A CB -0.773 18.108 19.000 -0.198 0.000 0.814 104 A HN 0.432 nan 8.150 nan 0.000 0.444 105 S N -0.280 115.243 115.700 -0.295 0.000 2.345 105 S HA -0.022 4.449 4.470 0.001 0.000 0.220 105 S C 2.359 176.617 174.600 -0.569 0.000 1.031 105 S CA 1.181 59.218 58.200 -0.272 0.000 0.996 105 S CB -0.466 62.630 63.200 -0.173 0.000 0.882 105 S HN 0.793 nan 8.310 nan 0.000 0.445 106 A N 1.095 123.381 122.820 -0.891 0.000 1.933 106 A HA -0.122 4.198 4.320 0.001 0.000 0.218 106 A C 2.290 179.161 177.584 -1.187 0.000 1.175 106 A CA 2.085 53.102 52.037 -1.701 0.000 0.628 106 A CB -1.349 17.053 19.000 -0.997 0.000 0.814 106 A HN 0.482 nan 8.150 nan 0.000 0.444 107 T N 0.271 114.420 114.554 -0.676 0.000 2.759 107 T HA -0.055 4.295 4.350 0.001 0.000 0.269 107 T C 2.183 176.615 174.700 -0.447 0.000 1.042 107 T CA 1.569 63.375 62.100 -0.491 0.000 1.140 107 T CB -0.418 68.226 68.868 -0.374 0.000 0.864 107 T HN 0.617 nan 8.240 nan 0.000 0.455 108 A N 1.377 123.955 122.820 -0.404 0.000 1.877 108 A HA -0.091 4.229 4.320 0.001 0.000 0.216 108 A C 2.151 179.668 177.584 -0.112 0.000 1.186 108 A CA 1.793 53.679 52.037 -0.251 0.000 0.620 108 A CB -1.073 17.807 19.000 -0.200 0.000 0.822 108 A HN 0.861 nan 8.150 nan 0.000 0.443 109 W N 1.074 122.346 121.300 -0.047 0.000 2.584 109 W HA 0.029 4.690 4.660 0.001 0.000 0.264 109 W C 1.859 178.450 176.519 0.119 0.000 1.264 109 W CA 1.286 58.672 57.345 0.069 0.000 1.306 109 W CB -0.887 28.645 29.460 0.120 0.000 1.110 109 W HN 0.329 nan 8.180 nan 0.000 0.606 110 S N -0.281 115.309 115.700 -0.183 0.000 2.478 110 S HA -0.029 4.441 4.470 0.001 0.000 0.222 110 S C 1.592 176.151 174.600 -0.069 0.000 1.008 110 S CA 1.119 59.315 58.200 -0.007 0.000 0.928 110 S CB -0.910 62.162 63.200 -0.213 0.000 0.781 110 S HN 0.397 nan 8.310 nan 0.000 0.518 111 T N -3.939 110.350 114.554 -0.442 0.000 2.958 111 T HA 0.520 4.871 4.350 0.001 0.000 0.256 111 T C 1.562 175.324 174.700 -1.564 0.000 0.983 111 T CA 0.752 62.307 62.100 -0.908 0.000 0.924 111 T CB 0.069 68.668 68.868 -0.449 0.000 1.136 111 T HN 1.180 nan 8.240 nan 0.000 0.506 112 G N 1.038 109.254 108.800 -0.975 0.000 2.159 112 G HA2 -0.196 3.764 3.960 0.001 0.000 0.256 112 G HA3 -0.196 3.764 3.960 0.001 0.000 0.256 112 G C -0.043 174.704 174.900 -0.255 0.000 0.977 112 G CA 0.098 44.878 45.100 -0.534 0.000 0.652 112 G HN 0.952 nan 8.290 nan 0.000 0.531 113 V N 1.043 120.744 119.914 -0.355 0.000 2.540 113 V HA 0.537 4.657 4.120 0.001 0.000 0.302 113 V C 0.450 176.400 176.094 -0.241 0.000 1.035 113 V CA -1.697 60.426 62.300 -0.294 0.000 0.873 113 V CB 1.856 33.412 31.823 -0.447 0.000 0.992 113 V HN 0.189 nan 8.190 nan 0.000 0.428 114 K N 1.853 122.138 120.400 -0.190 0.000 2.319 114 K HA 0.507 4.828 4.320 0.001 0.000 0.265 114 K C 0.116 176.616 176.600 -0.166 0.000 1.000 114 K CA 0.184 56.357 56.287 -0.191 0.000 0.943 114 K CB 1.296 33.699 32.500 -0.161 0.000 0.950 114 K HN 0.885 nan 8.250 nan 0.000 0.485 115 T N -0.003 114.449 114.554 -0.169 0.000 2.645 115 T HA 0.436 4.786 4.350 0.001 0.000 0.300 115 T C -1.505 173.129 174.700 -0.110 0.000 1.210 115 T CA -0.750 61.254 62.100 -0.160 0.000 1.034 115 T CB 0.321 69.019 68.868 -0.284 0.000 1.537 115 T HN 0.419 nan 8.240 nan 0.000 0.492 116 Y N 0.852 121.099 120.300 -0.088 0.000 2.354 116 Y HA 0.690 5.240 4.550 0.001 0.000 0.322 116 Y C 0.451 176.316 175.900 -0.058 0.000 1.253 116 Y CA -1.343 56.716 58.100 -0.067 0.000 1.272 116 Y CB 0.072 38.496 38.460 -0.060 0.000 1.255 116 Y HN 0.353 nan 8.280 nan 0.000 0.500 117 N N 1.234 119.994 118.700 0.101 0.000 2.412 117 N HA 0.250 4.991 4.740 0.001 0.000 0.258 117 N C 1.063 176.598 175.510 0.042 0.000 1.236 117 N CA 1.458 54.527 53.050 0.031 0.000 0.882 117 N CB 0.832 39.362 38.487 0.073 0.000 1.066 117 N HN 1.111 nan 8.380 nan 0.000 0.465 118 G N -0.006 108.755 108.800 -0.065 0.000 2.234 118 G HA2 -0.219 3.741 3.960 0.001 0.000 0.235 118 G HA3 -0.219 3.741 3.960 0.001 0.000 0.235 118 G C 0.236 175.035 174.900 -0.168 0.000 0.997 118 G CA 0.169 45.243 45.100 -0.045 0.000 0.623 118 G HN 0.908 nan 8.290 nan 0.000 0.514 119 A N 0.360 122.900 122.820 -0.468 0.000 2.388 119 A HA 0.732 5.053 4.320 0.001 0.000 0.257 119 A C 0.119 177.489 177.584 -0.357 0.000 1.095 119 A CA 0.232 51.910 52.037 -0.598 0.000 0.791 119 A CB 0.423 18.708 19.000 -1.191 0.000 1.029 119 A HN 0.911 nan 8.150 nan 0.000 0.489 120 L N 2.082 123.154 121.223 -0.252 0.000 2.372 120 L HA 0.540 4.881 4.340 0.001 0.000 0.273 120 L C 1.074 177.817 176.870 -0.213 0.000 0.989 120 L CA 0.171 54.868 54.840 -0.237 0.000 0.841 120 L CB 1.594 43.536 42.059 -0.195 0.000 1.225 120 L HN 1.221 nan 8.230 nan 0.000 0.414 121 G N 2.811 111.474 108.800 -0.229 0.000 2.153 121 G HA2 -0.208 3.752 3.960 0.001 0.000 0.252 121 G HA3 -0.208 3.752 3.960 0.001 0.000 0.252 121 G C -0.129 174.834 174.900 0.105 0.000 0.994 121 G CA 0.368 45.388 45.100 -0.132 0.000 0.698 121 G HN 0.697 nan 8.290 nan 0.000 0.521 122 V N -2.744 117.169 119.914 -0.002 0.000 3.078 122 V HA 0.887 5.007 4.120 0.001 0.000 0.311 122 V C 0.011 176.123 176.094 0.030 0.000 1.138 122 V CA -0.481 61.856 62.300 0.061 0.000 1.007 122 V CB 2.150 34.003 31.823 0.049 0.000 1.045 122 V HN 0.429 nan 8.190 nan 0.000 0.432 123 D N 1.926 122.414 120.400 0.146 0.000 2.511 123 D HA 0.299 4.939 4.640 0.001 0.000 0.276 123 D C 1.309 177.666 176.300 0.095 0.000 1.220 123 D CA -0.214 53.835 54.000 0.082 0.000 1.077 123 D CB 0.684 41.577 40.800 0.154 0.000 1.126 123 D HN 0.828 nan 8.370 nan 0.000 0.583 124 I N -2.924 117.630 120.570 -0.026 0.000 2.916 124 I HA -0.088 4.082 4.170 0.001 0.000 0.267 124 I C 0.736 176.756 176.117 -0.162 0.000 1.263 124 I CA 0.774 62.067 61.300 -0.012 0.000 1.471 124 I CB -0.532 37.370 38.000 -0.163 0.000 1.089 124 I HN 0.227 nan 8.210 nan 0.000 0.468 125 H N 1.997 121.139 119.070 0.120 0.000 2.526 125 H HA 0.221 4.778 4.556 0.001 0.000 0.274 125 H C 0.179 175.553 175.328 0.076 0.000 0.999 125 H CA 0.278 56.368 56.048 0.071 0.000 1.157 125 H CB -0.177 29.618 29.762 0.055 0.000 1.407 125 H HN 0.547 nan 8.280 nan 0.000 0.568 126 E N 0.246 120.561 120.200 0.192 0.000 2.971 126 E HA -0.213 4.138 4.350 0.001 0.000 0.278 126 E C 0.327 176.983 176.600 0.093 0.000 1.009 126 E CA 0.461 56.957 56.400 0.159 0.000 0.862 126 E CB -0.959 28.815 29.700 0.124 0.000 1.436 126 E HN 0.407 nan 8.360 nan 0.000 0.434 127 K N 1.735 122.188 120.400 0.089 0.000 2.234 127 K HA 0.132 4.452 4.320 0.001 0.000 0.282 127 K C -0.334 176.172 176.600 -0.157 0.000 1.039 127 K CA -0.565 55.699 56.287 -0.037 0.000 0.928 127 K CB 0.749 33.226 32.500 -0.039 0.000 1.039 127 K HN -0.140 nan 8.250 nan 0.000 0.470 128 D N 2.775 123.034 120.400 -0.236 0.000 2.372 128 D HA 0.129 4.769 4.640 0.001 0.000 0.243 128 D C -0.288 175.695 176.300 -0.528 0.000 1.121 128 D CA 0.441 54.284 54.000 -0.262 0.000 0.898 128 D CB 0.526 41.108 40.800 -0.364 0.000 1.202 128 D HN 0.430 nan 8.370 nan 0.000 0.428 129 H N 0.548 119.589 119.070 -0.048 0.000 2.717 129 H HA 0.319 4.876 4.556 0.001 0.000 0.366 129 H C -2.275 173.042 175.328 -0.018 0.000 1.132 129 H CA -1.587 54.417 56.048 -0.073 0.000 1.180 129 H CB 2.007 31.701 29.762 -0.113 0.000 1.678 129 H HN 0.138 nan 8.280 nan 0.000 0.537 130 P HA 0.000 nan 4.420 nan 0.000 0.272 130 P C 0.271 177.636 177.300 0.109 0.000 1.223 130 P CA -0.148 63.008 63.100 0.094 0.000 0.784 130 P CB 0.620 32.358 31.700 0.063 0.000 0.923 131 T N -1.191 113.441 114.554 0.130 0.000 2.927 131 T HA 0.257 4.607 4.350 0.001 0.000 0.281 131 T C 1.159 175.912 174.700 0.089 0.000 0.998 131 T CA -0.629 61.517 62.100 0.076 0.000 1.019 131 T CB 0.528 69.396 68.868 -0.000 0.000 1.061 131 T HN 0.157 nan 8.240 nan 0.000 0.518 132 I N 1.243 121.856 120.570 0.072 0.000 2.335 132 I HA -0.022 4.148 4.170 0.001 0.000 0.251 132 I C 2.046 177.925 176.117 -0.397 0.000 1.129 132 I CA 1.209 62.400 61.300 -0.183 0.000 1.402 132 I CB -0.562 37.243 38.000 -0.325 0.000 1.069 132 I HN 0.794 nan 8.210 nan 0.000 0.424 133 L N -0.013 121.015 121.223 -0.325 0.000 2.027 133 L HA -0.197 4.143 4.340 0.001 0.000 0.206 133 L C 2.381 179.225 176.870 -0.043 0.000 1.074 133 L CA 1.562 56.294 54.840 -0.180 0.000 0.745 133 L CB -0.483 41.602 42.059 0.044 0.000 0.898 133 L HN 0.240 nan 8.230 nan 0.000 0.433 134 E N -0.340 119.857 120.200 -0.004 0.000 2.085 134 E HA -0.284 4.066 4.350 0.001 0.000 0.194 134 E C 2.166 178.772 176.600 0.011 0.000 0.994 134 E CA 1.927 58.345 56.400 0.031 0.000 0.801 134 E CB -0.212 29.529 29.700 0.067 0.000 0.743 134 E HN 0.558 nan 8.360 nan 0.000 0.453 135 M N 0.271 119.863 119.600 -0.013 0.000 2.132 135 M HA -0.115 4.365 4.480 0.001 0.000 0.263 135 M C 2.481 178.758 176.300 -0.039 0.000 1.065 135 M CA 1.402 56.688 55.300 -0.024 0.000 1.122 135 M CB -0.159 32.417 32.600 -0.039 0.000 1.365 135 M HN 0.129 nan 8.290 nan 0.000 0.411 136 A N 0.552 123.331 122.820 -0.068 0.000 1.902 136 A HA -0.210 4.110 4.320 0.001 0.000 0.217 136 A C 2.141 179.743 177.584 0.031 0.000 1.181 136 A CA 2.030 54.055 52.037 -0.019 0.000 0.623 136 A CB -0.667 18.335 19.000 0.004 0.000 0.818 136 A HN 0.473 nan 8.150 nan 0.000 0.443 137 K N -0.200 120.223 120.400 0.039 0.000 2.057 137 K HA -0.067 4.253 4.320 0.001 0.000 0.207 137 K C 2.056 178.675 176.600 0.032 0.000 1.049 137 K CA 1.290 57.606 56.287 0.048 0.000 0.931 137 K CB -0.356 32.175 32.500 0.053 0.000 0.714 137 K HN 0.333 nan 8.250 nan 0.000 0.440 138 A N 0.793 123.626 122.820 0.022 0.000 1.972 138 A HA -0.042 4.279 4.320 0.001 0.000 0.219 138 A C 2.145 179.737 177.584 0.015 0.000 1.169 138 A CA 1.654 53.701 52.037 0.017 0.000 0.635 138 A CB -0.591 18.416 19.000 0.013 0.000 0.810 138 A HN 0.474 nan 8.150 nan 0.000 0.446 139 A N -1.889 120.938 122.820 0.013 0.000 2.238 139 A HA 0.415 4.735 4.320 0.001 0.000 0.208 139 A C 1.739 179.337 177.584 0.022 0.000 1.177 139 A CA 1.160 53.204 52.037 0.012 0.000 0.804 139 A CB -0.889 18.113 19.000 0.002 0.000 0.823 139 A HN 1.847 nan 8.150 nan 0.000 0.482 140 G N -1.866 106.952 108.800 0.030 0.000 2.157 140 G HA2 -0.179 3.781 3.960 0.001 0.000 0.248 140 G HA3 -0.179 3.781 3.960 0.001 0.000 0.248 140 G C -0.073 174.859 174.900 0.055 0.000 0.979 140 G CA 0.247 45.369 45.100 0.037 0.000 0.650 140 G HN 0.346 nan 8.290 nan 0.000 0.529 141 L N 1.084 122.348 121.223 0.068 0.000 2.418 141 L HA 0.753 5.093 4.340 0.001 0.000 0.265 141 L C 1.147 178.094 176.870 0.128 0.000 1.143 141 L CA 0.397 55.301 54.840 0.107 0.000 0.809 141 L CB 1.015 43.145 42.059 0.120 0.000 1.124 141 L HN 0.469 nan 8.230 nan 0.000 0.456 142 A N 0.759 123.680 122.820 0.168 0.000 2.351 142 A HA 0.617 4.938 4.320 0.001 0.000 0.257 142 A C -0.033 177.677 177.584 0.211 0.000 1.087 142 A CA -0.076 52.051 52.037 0.149 0.000 0.798 142 A CB 0.007 19.078 19.000 0.118 0.000 1.033 142 A HN 0.742 nan 8.150 nan 0.000 0.488 143 T N -0.806 113.842 114.554 0.156 0.000 2.886 143 T HA 0.737 5.087 4.350 0.001 0.000 0.292 143 T C -0.219 174.558 174.700 0.128 0.000 1.012 143 T CA -0.029 62.199 62.100 0.213 0.000 0.982 143 T CB 1.788 70.785 68.868 0.215 0.000 1.018 143 T HN 1.447 nan 8.240 nan 0.000 0.451 144 G N 1.045 109.921 108.800 0.126 0.000 2.620 144 G HA2 0.586 4.546 3.960 0.001 0.000 0.301 144 G HA3 0.586 4.546 3.960 0.001 0.000 0.301 144 G C -1.593 173.342 174.900 0.057 0.000 1.347 144 G CA -0.830 44.292 45.100 0.036 0.000 0.971 144 G HN 0.753 nan 8.290 nan 0.000 0.488 145 N N 0.814 119.545 118.700 0.052 0.000 2.581 145 N HA 0.474 5.214 4.740 0.001 0.000 0.279 145 N C -1.379 174.155 175.510 0.040 0.000 1.124 145 N CA -0.248 52.844 53.050 0.070 0.000 0.833 145 N CB 1.940 40.485 38.487 0.097 0.000 1.338 145 N HN 0.266 nan 8.380 nan 0.000 0.533 146 V N 1.369 121.296 119.914 0.022 0.000 2.604 146 V HA 0.774 4.895 4.120 0.001 0.000 0.305 146 V C -0.311 175.795 176.094 0.021 0.000 1.043 146 V CA -0.590 61.721 62.300 0.017 0.000 0.888 146 V CB 1.685 33.497 31.823 -0.018 0.000 0.995 146 V HN 0.652 nan 8.190 nan 0.000 0.429 147 S N 1.643 117.363 115.700 0.033 0.000 2.537 147 S HA 0.441 4.911 4.470 0.001 0.000 0.270 147 S C 0.497 175.118 174.600 0.035 0.000 1.142 147 S CA 0.199 58.416 58.200 0.029 0.000 0.870 147 S CB 2.160 65.381 63.200 0.035 0.000 1.112 147 S HN 0.960 nan 8.310 nan 0.000 0.466 148 T N 0.817 115.382 114.554 0.018 0.000 3.107 148 T HA 0.534 4.884 4.350 0.001 0.000 0.249 148 T C 0.810 175.532 174.700 0.037 0.000 1.096 148 T CA 0.345 62.458 62.100 0.023 0.000 1.012 148 T CB -0.025 68.838 68.868 -0.008 0.000 0.977 148 T HN 0.791 nan 8.240 nan 0.000 0.527 149 A N 1.476 124.320 122.820 0.039 0.000 2.249 149 A HA 0.501 4.822 4.320 0.001 0.000 0.281 149 A C 0.131 177.742 177.584 0.046 0.000 1.127 149 A CA -0.804 51.261 52.037 0.047 0.000 0.833 149 A CB 0.244 19.271 19.000 0.046 0.000 1.140 149 A HN 0.520 nan 8.150 nan 0.000 0.502 150 E N -0.369 119.861 120.200 0.050 0.000 2.452 150 E HA 0.066 4.416 4.350 0.001 0.000 0.261 150 E C 0.369 176.949 176.600 -0.033 0.000 0.987 150 E CA -0.034 56.383 56.400 0.029 0.000 0.926 150 E CB 0.347 30.081 29.700 0.056 0.000 0.934 150 E HN 0.518 nan 8.360 nan 0.000 0.452 151 L N 2.574 123.780 121.223 -0.028 0.000 2.362 151 L HA -0.200 4.141 4.340 0.001 0.000 0.219 151 L C 1.710 178.486 176.870 -0.157 0.000 1.134 151 L CA 0.919 55.732 54.840 -0.044 0.000 0.807 151 L CB -0.139 41.933 42.059 0.022 0.000 0.927 151 L HN 0.514 nan 8.230 nan 0.000 0.447 152 Q N -0.910 118.690 119.800 -0.334 0.000 2.451 152 Q HA -0.005 4.335 4.340 0.001 0.000 0.206 152 Q C 0.500 176.111 176.000 -0.649 0.000 0.947 152 Q CA 0.287 55.696 55.803 -0.658 0.000 0.937 152 Q CB -0.169 27.776 28.738 -1.322 0.000 1.025 152 Q HN 0.262 nan 8.270 nan 0.000 0.511 153 D N -0.686 119.509 120.400 -0.341 0.000 2.363 153 D HA 0.126 4.767 4.640 0.001 0.000 0.240 153 D C 0.898 177.150 176.300 -0.080 0.000 1.236 153 D CA 0.460 54.398 54.000 -0.103 0.000 0.927 153 D CB 0.898 41.710 40.800 0.020 0.000 1.150 153 D HN 0.111 nan 8.370 nan 0.000 0.458 154 A N 1.542 124.345 122.820 -0.027 0.000 1.908 154 A HA -0.149 4.171 4.320 0.001 0.000 0.218 154 A C 2.337 179.863 177.584 -0.095 0.000 1.181 154 A CA 1.715 53.708 52.037 -0.073 0.000 0.627 154 A CB -0.681 18.275 19.000 -0.074 0.000 0.818 154 A HN 0.441 nan 8.150 nan 0.000 0.445 155 V N 0.914 120.811 119.914 -0.029 0.000 2.244 155 V HA -0.126 3.994 4.120 0.001 0.000 0.244 155 V C -0.117 176.007 176.094 0.051 0.000 1.042 155 V CA 2.283 64.607 62.300 0.039 0.000 1.006 155 V CB -1.482 30.444 31.823 0.171 0.000 0.641 155 V HN 0.451 nan 8.190 nan 0.000 0.446 156 P HA -0.108 nan 4.420 nan 0.000 0.219 156 P C 1.582 178.867 177.300 -0.024 0.000 1.150 156 P CA 2.001 65.121 63.100 0.032 0.000 0.814 156 P CB -0.066 31.642 31.700 0.015 0.000 0.787 157 A N 0.874 123.645 122.820 -0.082 0.000 1.933 157 A HA -0.056 4.265 4.320 0.001 0.000 0.218 157 A C 2.469 179.959 177.584 -0.157 0.000 1.175 157 A CA 2.019 53.978 52.037 -0.129 0.000 0.628 157 A CB -1.549 17.352 19.000 -0.165 0.000 0.814 157 A HN 0.216 nan 8.150 nan 0.000 0.444 158 A N -0.412 122.303 122.820 -0.176 0.000 2.076 158 A HA -0.015 4.306 4.320 0.001 0.000 0.220 158 A C 2.003 179.451 177.584 -0.226 0.000 1.160 158 A CA 1.367 53.250 52.037 -0.256 0.000 0.653 158 A CB -0.526 18.264 19.000 -0.351 0.000 0.801 158 A HN 0.495 nan 8.150 nan 0.000 0.455 159 L N -0.710 120.449 121.223 -0.106 0.000 2.395 159 L HA -0.046 4.295 4.340 0.001 0.000 0.218 159 L C 1.747 178.577 176.870 -0.066 0.000 1.130 159 L CA 1.062 55.880 54.840 -0.037 0.000 0.826 159 L CB 0.116 42.235 42.059 0.101 0.000 0.941 159 L HN 0.461 nan 8.230 nan 0.000 0.451 160 V N -5.691 114.154 119.914 -0.116 0.000 3.411 160 V HA 0.551 4.671 4.120 0.001 0.000 0.287 160 V C 0.376 176.391 176.094 -0.132 0.000 1.543 160 V CA -0.040 62.215 62.300 -0.074 0.000 1.028 160 V CB 0.224 32.040 31.823 -0.012 0.000 0.840 160 V HN 0.062 nan 8.190 nan 0.000 0.435 161 A N 0.257 122.907 122.820 -0.283 0.000 2.414 161 A HA 0.839 5.160 4.320 0.001 0.000 0.306 161 A C -1.039 176.265 177.584 -0.467 0.000 1.054 161 A CA -0.448 51.441 52.037 -0.246 0.000 0.724 161 A CB 1.024 19.933 19.000 -0.152 0.000 1.267 161 A HN 0.503 nan 8.150 nan 0.000 0.418 162 H N 2.014 121.052 119.070 -0.055 0.000 2.792 162 H HA 0.502 5.059 4.556 0.001 0.000 0.298 162 H C -0.710 174.591 175.328 -0.044 0.000 1.042 162 H CA -0.313 55.700 56.048 -0.059 0.000 1.300 162 H CB 1.140 30.869 29.762 -0.055 0.000 1.431 162 H HN 0.689 nan 8.280 nan 0.000 0.496 163 V N 0.025 119.946 119.914 0.012 0.000 3.007 163 V HA 0.354 4.475 4.120 0.001 0.000 0.311 163 V C 1.139 177.245 176.094 0.019 0.000 1.120 163 V CA -0.815 61.497 62.300 0.019 0.000 0.980 163 V CB 1.891 33.717 31.823 0.005 0.000 1.033 163 V HN 0.660 nan 8.190 nan 0.000 0.429 164 T N -1.581 113.009 114.554 0.060 0.000 3.088 164 T HA 0.192 4.542 4.350 0.001 0.000 0.259 164 T C 0.750 175.534 174.700 0.141 0.000 1.122 164 T CA 0.901 63.079 62.100 0.130 0.000 1.095 164 T CB -0.112 68.843 68.868 0.144 0.000 0.930 164 T HN 1.260 nan 8.240 nan 0.000 0.508 165 S N 0.673 116.415 115.700 0.071 0.000 2.572 165 S HA 0.380 4.851 4.470 0.001 0.000 0.274 165 S C 0.894 175.516 174.600 0.035 0.000 1.150 165 S CA -1.051 57.187 58.200 0.063 0.000 0.944 165 S CB 1.497 64.738 63.200 0.068 0.000 1.071 165 S HN 0.465 nan 8.310 nan 0.000 0.479 166 R N 3.301 123.815 120.500 0.024 0.000 2.293 166 R HA 0.025 4.365 4.340 0.001 0.000 0.219 166 R C 0.944 177.329 176.300 0.140 0.000 1.091 166 R CA 1.086 57.215 56.100 0.050 0.000 1.004 166 R CB -0.382 29.936 30.300 0.029 0.000 0.865 166 R HN 0.502 nan 8.270 nan 0.000 0.469 167 K N 0.397 120.845 120.400 0.080 0.000 2.504 167 K HA 0.034 4.355 4.320 0.001 0.000 0.195 167 K C 0.252 176.898 176.600 0.076 0.000 1.036 167 K CA 0.429 56.731 56.287 0.025 0.000 0.984 167 K CB 0.163 32.644 32.500 -0.031 0.000 0.788 167 K HN 0.170 nan 8.250 nan 0.000 0.488 168 c N 2.350 121.025 118.600 0.125 0.000 3.305 168 c HA 0.120 4.691 4.570 0.001 0.000 0.566 168 c C 1.374 175.561 174.090 0.161 0.000 1.178 168 c CA -0.792 55.596 56.329 0.099 0.000 1.317 168 c CB -2.273 40.268 42.510 0.051 0.000 1.634 168 c HN 0.361 nan 8.230 nan 0.000 0.643 169 Y N 1.636 121.901 120.300 -0.059 0.000 2.145 169 Y HA 0.082 4.632 4.550 0.000 0.000 0.286 169 Y C 1.854 177.682 175.900 -0.120 0.000 1.145 169 Y CA 1.632 59.682 58.100 -0.084 0.000 1.148 169 Y CB -0.569 37.848 38.460 -0.072 0.000 0.981 169 Y HN 0.522 nan 8.280 nan 0.000 0.507 170 G N -3.139 105.706 108.800 0.075 0.000 2.949 170 G HA2 0.371 4.331 3.960 0.001 0.000 0.285 170 G HA3 0.371 4.331 3.960 0.001 0.000 0.285 170 G C -2.191 172.700 174.900 -0.015 0.000 1.395 170 G CA -1.061 44.023 45.100 -0.027 0.000 0.901 170 G HN -0.254 nan 8.290 nan 0.000 0.519 171 P HA -0.178 nan 4.420 nan 0.000 0.216 171 P C 2.332 179.629 177.300 -0.004 0.000 1.157 171 P CA 2.802 65.894 63.100 -0.012 0.000 0.880 171 P CB 0.121 31.815 31.700 -0.011 0.000 0.791 172 S N -0.655 115.042 115.700 -0.006 0.000 2.355 172 S HA -0.107 4.363 4.470 0.001 0.000 0.222 172 S C 2.146 176.741 174.600 -0.008 0.000 1.031 172 S CA 1.237 59.433 58.200 -0.006 0.000 0.993 172 S CB -1.546 61.649 63.200 -0.009 0.000 0.859 172 S HN 0.128 nan 8.310 nan 0.000 0.453 173 A N 1.598 124.414 122.820 -0.008 0.000 1.969 173 A HA 0.039 4.359 4.320 0.001 0.000 0.218 173 A C 2.356 179.941 177.584 0.001 0.000 1.169 173 A CA 1.792 53.822 52.037 -0.012 0.000 0.635 173 A CB -1.405 17.582 19.000 -0.023 0.000 0.810 173 A HN 0.564 nan 8.150 nan 0.000 0.445 174 T N -0.046 114.513 114.554 0.009 0.000 2.737 174 T HA -0.089 4.261 4.350 0.001 0.000 0.265 174 T C 2.251 176.955 174.700 0.008 0.000 1.038 174 T CA 1.585 63.692 62.100 0.012 0.000 1.144 174 T CB -0.304 68.570 68.868 0.011 0.000 0.866 174 T HN 0.471 nan 8.240 nan 0.000 0.434 175 S N 0.990 116.692 115.700 0.004 0.000 2.374 175 S HA -0.169 4.301 4.470 0.001 0.000 0.227 175 S C 2.066 176.667 174.600 0.001 0.000 1.037 175 S CA 1.379 59.581 58.200 0.003 0.000 1.024 175 S CB -0.262 62.938 63.200 0.001 0.000 0.861 175 S HN 0.616 nan 8.310 nan 0.000 0.456 176 E N 0.681 120.880 120.200 -0.001 0.000 2.051 176 E HA -0.065 4.286 4.350 0.001 0.000 0.189 176 E C 1.587 178.186 176.600 -0.001 0.000 0.979 176 E CA 0.879 57.277 56.400 -0.004 0.000 0.803 176 E CB 0.082 29.776 29.700 -0.009 0.000 0.761 176 E HN 0.381 nan 8.360 nan 0.000 0.451 177 K N -1.248 119.153 120.400 0.002 0.000 2.367 177 K HA 0.194 4.514 4.320 0.001 0.000 0.195 177 K C 0.075 176.685 176.600 0.016 0.000 1.060 177 K CA 0.051 56.342 56.287 0.006 0.000 1.022 177 K CB 1.093 33.596 32.500 0.004 0.000 0.894 177 K HN 0.041 nan 8.250 nan 0.000 0.540 178 c N 2.357 120.967 118.600 0.017 0.000 3.401 178 c HA 0.249 4.819 4.570 0.001 0.000 0.204 178 c C -1.777 172.323 174.090 0.018 0.000 1.522 178 c CA -1.306 55.038 56.329 0.024 0.000 1.409 178 c CB 0.386 42.914 42.510 0.029 0.000 1.967 178 c HN 0.234 nan 8.230 nan 0.000 0.496 179 P HA -0.094 nan 4.420 nan 0.000 0.218 179 P C 1.677 178.983 177.300 0.010 0.000 1.148 179 P CA 1.745 64.850 63.100 0.009 0.000 0.822 179 P CB 0.160 31.863 31.700 0.005 0.000 0.784 180 G N -0.078 108.729 108.800 0.012 0.000 2.448 180 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 180 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 180 G C 1.306 176.214 174.900 0.014 0.000 1.127 180 G CA 0.677 45.784 45.100 0.012 0.000 0.766 180 G HN 0.361 nan 8.290 nan 0.000 0.552 181 N N 0.300 119.011 118.700 0.018 0.000 2.373 181 N HA 0.320 5.061 4.740 0.001 0.000 0.181 181 N C 0.999 176.519 175.510 0.017 0.000 1.082 181 N CA 0.079 53.141 53.050 0.020 0.000 0.885 181 N CB 0.315 38.817 38.487 0.026 0.000 0.977 181 N HN 0.310 nan 8.380 nan 0.000 0.462 182 A N 0.778 123.606 122.820 0.014 0.000 2.511 182 A HA 0.036 4.357 4.320 0.001 0.000 0.242 182 A C 1.224 178.816 177.584 0.013 0.000 1.069 182 A CA -0.242 51.802 52.037 0.012 0.000 0.763 182 A CB 0.175 19.181 19.000 0.009 0.000 1.001 182 A HN 0.251 nan 8.150 nan 0.000 0.498 183 L N 1.847 123.080 121.223 0.017 0.000 2.042 183 L HA -0.164 4.177 4.340 0.001 0.000 0.210 183 L C 2.578 179.458 176.870 0.016 0.000 1.076 183 L CA 2.662 57.516 54.840 0.022 0.000 0.749 183 L CB -0.498 41.581 42.059 0.034 0.000 0.893 183 L HN 0.886 nan 8.230 nan 0.000 0.432 184 E N -0.232 119.976 120.200 0.012 0.000 2.418 184 E HA -0.217 4.134 4.350 0.001 0.000 0.197 184 E C 1.128 177.730 176.600 0.004 0.000 1.026 184 E CA 0.986 57.390 56.400 0.007 0.000 0.862 184 E CB -0.281 29.422 29.700 0.006 0.000 0.799 184 E HN 0.569 nan 8.360 nan 0.000 0.518 185 K N -0.021 120.382 120.400 0.005 0.000 2.399 185 K HA 0.252 4.572 4.320 0.001 0.000 0.204 185 K C 0.711 177.312 176.600 0.002 0.000 1.023 185 K CA 0.335 56.623 56.287 0.003 0.000 1.127 185 K CB 0.858 33.360 32.500 0.003 0.000 0.856 185 K HN 0.253 nan 8.250 nan 0.000 0.514 186 G N 1.168 109.970 108.800 0.004 0.000 2.175 186 G HA2 -0.239 3.722 3.960 0.001 0.000 0.244 186 G HA3 -0.239 3.722 3.960 0.001 0.000 0.244 186 G C 0.464 175.366 174.900 0.004 0.000 0.982 186 G CA -0.214 44.888 45.100 0.002 0.000 0.641 186 G HN 0.499 nan 8.290 nan 0.000 0.527 187 G N -0.644 108.160 108.800 0.008 0.000 2.588 187 G HA2 0.513 4.474 3.960 0.001 0.000 0.281 187 G HA3 0.513 4.474 3.960 0.001 0.000 0.281 187 G C 0.847 175.757 174.900 0.017 0.000 1.236 187 G CA 0.205 45.311 45.100 0.010 0.000 0.969 187 G HN 0.294 nan 8.290 nan 0.000 0.504 188 K N -0.365 120.047 120.400 0.020 0.000 2.366 188 K HA 0.260 4.580 4.320 0.001 0.000 0.198 188 K C 1.174 177.795 176.600 0.036 0.000 1.044 188 K CA 0.777 57.082 56.287 0.030 0.000 0.973 188 K CB 0.016 32.537 32.500 0.034 0.000 0.767 188 K HN 0.901 nan 8.250 nan 0.000 0.475 189 G N 0.807 109.623 108.800 0.027 0.000 2.434 189 G HA2 -0.187 3.773 3.960 0.001 0.000 0.671 189 G HA3 -0.187 3.773 3.960 0.001 0.000 0.671 189 G C -0.436 174.467 174.900 0.005 0.000 1.280 189 G CA -0.489 44.622 45.100 0.019 0.000 0.975 189 G HN 0.178 nan 8.290 nan 0.000 0.510 190 S N -0.933 114.760 115.700 -0.012 0.000 2.596 190 S HA 0.487 4.958 4.470 0.001 0.000 0.260 190 S C 1.832 176.400 174.600 -0.053 0.000 1.336 190 S CA 0.209 58.393 58.200 -0.027 0.000 0.993 190 S CB 0.804 63.978 63.200 -0.042 0.000 0.923 190 S HN 0.944 nan 8.310 nan 0.000 0.567 191 I N 0.931 121.461 120.570 -0.068 0.000 2.151 191 I HA -0.217 3.953 4.170 0.001 0.000 0.243 191 I C 2.695 178.715 176.117 -0.161 0.000 1.080 191 I CA 1.792 63.024 61.300 -0.114 0.000 1.339 191 I CB -0.940 36.969 38.000 -0.152 0.000 1.039 191 I HN 0.754 nan 8.210 nan 0.000 0.409 192 T N -0.193 114.224 114.554 -0.228 0.000 2.821 192 T HA -0.168 4.182 4.350 0.001 0.000 0.267 192 T C 1.727 176.277 174.700 -0.251 0.000 1.046 192 T CA 1.294 63.183 62.100 -0.351 0.000 1.139 192 T CB -0.243 68.250 68.868 -0.625 0.000 0.871 192 T HN 0.416 nan 8.240 nan 0.000 0.454 193 E N 1.031 121.133 120.200 -0.165 0.000 2.072 193 E HA -0.122 4.229 4.350 0.001 0.000 0.191 193 E C 2.528 179.102 176.600 -0.043 0.000 0.985 193 E CA 0.878 57.224 56.400 -0.090 0.000 0.801 193 E CB -0.084 29.594 29.700 -0.036 0.000 0.750 193 E HN 0.549 nan 8.360 nan 0.000 0.452 194 Q N 0.474 120.254 119.800 -0.034 0.000 2.119 194 Q HA -0.116 4.224 4.340 0.001 0.000 0.201 194 Q C 2.407 178.408 176.000 0.001 0.000 0.972 194 Q CA 0.679 56.485 55.803 0.005 0.000 0.847 194 Q CB -0.107 28.641 28.738 0.016 0.000 0.903 194 Q HN 0.309 nan 8.270 nan 0.000 0.433 195 L N 0.703 121.903 121.223 -0.038 0.000 2.013 195 L HA -0.240 4.100 4.340 0.001 0.000 0.212 195 L C 2.077 178.959 176.870 0.021 0.000 1.073 195 L CA 1.342 56.173 54.840 -0.015 0.000 0.753 195 L CB -0.144 41.889 42.059 -0.042 0.000 0.890 195 L HN 0.230 nan 8.230 nan 0.000 0.432 196 L N -0.280 120.929 121.223 -0.024 0.000 2.141 196 L HA -0.186 4.154 4.340 0.001 0.000 0.209 196 L C 2.313 179.245 176.870 0.103 0.000 1.094 196 L CA 0.788 55.624 54.840 -0.007 0.000 0.763 196 L CB -0.745 41.237 42.059 -0.129 0.000 0.908 196 L HN 0.376 nan 8.230 nan 0.000 0.437 197 N N 0.524 119.260 118.700 0.060 0.000 2.120 197 N HA -0.144 4.596 4.740 0.001 0.000 0.188 197 N C 1.916 177.482 175.510 0.092 0.000 1.024 197 N CA 1.529 54.628 53.050 0.082 0.000 0.852 197 N CB -0.300 38.234 38.487 0.078 0.000 1.003 197 N HN 0.294 nan 8.380 nan 0.000 0.424 198 A N 0.689 123.563 122.820 0.090 0.000 1.933 198 A HA -0.094 4.227 4.320 0.001 0.000 0.218 198 A C 1.077 178.719 177.584 0.097 0.000 1.175 198 A CA 0.908 52.997 52.037 0.088 0.000 0.628 198 A CB -0.459 18.588 19.000 0.079 0.000 0.814 198 A HN 0.407 nan 8.150 nan 0.000 0.444 199 R N -1.704 118.884 120.500 0.147 0.000 3.205 199 R HA -0.169 4.171 4.340 0.001 0.000 0.249 199 R C 0.193 176.541 176.300 0.080 0.000 0.937 199 R CA 0.096 56.276 56.100 0.132 0.000 0.641 199 R CB -2.034 28.280 30.300 0.024 0.000 1.114 199 R HN 0.898 nan 8.270 nan 0.000 0.451 200 A N 0.786 123.676 122.820 0.118 0.000 2.507 200 A HA 0.012 4.332 4.320 0.001 0.000 0.235 200 A C 1.135 178.757 177.584 0.064 0.000 1.070 200 A CA 0.366 52.462 52.037 0.097 0.000 0.768 200 A CB 0.237 19.306 19.000 0.116 0.000 1.011 200 A HN 0.571 nan 8.150 nan 0.000 0.502 201 D N -0.295 120.129 120.400 0.040 0.000 2.144 201 D HA -0.027 4.614 4.640 0.001 0.000 0.200 201 D C 0.031 176.333 176.300 0.004 0.000 0.978 201 D CA 1.535 55.535 54.000 0.000 0.000 0.833 201 D CB 0.028 40.823 40.800 -0.008 0.000 0.961 201 D HN 0.207 nan 8.370 nan 0.000 0.470 202 V N 0.760 120.684 119.914 0.017 0.000 2.525 202 V HA 0.267 4.388 4.120 0.001 0.000 0.299 202 V C -0.453 175.663 176.094 0.036 0.000 1.034 202 V CA -0.491 61.815 62.300 0.009 0.000 0.863 202 V CB 2.243 34.041 31.823 -0.042 0.000 0.999 202 V HN -0.126 nan 8.190 nan 0.000 0.423 203 T N 6.675 121.256 114.554 0.045 0.000 2.881 203 T HA 0.710 5.061 4.350 0.001 0.000 0.291 203 T C -0.777 173.933 174.700 0.016 0.000 0.990 203 T CA -0.337 61.786 62.100 0.037 0.000 0.976 203 T CB 0.960 69.854 68.868 0.044 0.000 0.970 203 T HN 0.382 nan 8.240 nan 0.000 0.438 204 L N 2.721 123.974 121.223 0.049 0.000 2.438 204 L HA 0.880 5.220 4.340 0.001 0.000 0.270 204 L C 0.441 177.402 176.870 0.151 0.000 0.972 204 L CA -0.594 54.329 54.840 0.138 0.000 0.831 204 L CB 2.025 44.220 42.059 0.226 0.000 1.273 204 L HN 0.913 nan 8.230 nan 0.000 0.405 205 G N 1.338 110.240 108.800 0.170 0.000 2.335 205 G HA2 0.465 4.425 3.960 0.001 0.000 0.291 205 G HA3 0.465 4.425 3.960 0.001 0.000 0.291 205 G C -0.905 174.065 174.900 0.117 0.000 1.261 205 G CA -0.005 45.192 45.100 0.161 0.000 0.871 205 G HN 0.759 nan 8.290 nan 0.000 0.491 206 G N -2.015 106.836 108.800 0.085 0.000 2.531 206 G HA2 0.607 4.568 3.960 0.001 0.000 0.281 206 G HA3 0.607 4.568 3.960 0.001 0.000 0.281 206 G C 1.091 176.016 174.900 0.042 0.000 1.382 206 G CA 0.619 45.757 45.100 0.063 0.000 1.045 206 G HN 2.358 nan 8.290 nan 0.000 0.533 207 G N -2.290 106.549 108.800 0.065 0.000 2.165 207 G HA2 0.146 4.106 3.960 0.001 0.000 0.226 207 G HA3 0.146 4.106 3.960 0.001 0.000 0.226 207 G C 1.111 176.121 174.900 0.183 0.000 1.035 207 G CA 0.960 46.123 45.100 0.107 0.000 0.744 207 G HN 1.589 nan 8.290 nan 0.000 0.501 208 A N -0.014 122.862 122.820 0.094 0.000 2.019 208 A HA 0.039 4.360 4.320 0.001 0.000 0.219 208 A C 2.162 179.857 177.584 0.186 0.000 1.164 208 A CA 2.409 54.502 52.037 0.093 0.000 0.644 208 A CB -0.322 18.657 19.000 -0.036 0.000 0.805 208 A HN 0.756 nan 8.150 nan 0.000 0.449 209 K N -0.599 119.882 120.400 0.135 0.000 2.044 209 K HA -0.190 4.131 4.320 0.001 0.000 0.210 209 K C 1.760 178.425 176.600 0.109 0.000 1.049 209 K CA 2.055 58.405 56.287 0.106 0.000 0.927 209 K CB -0.410 32.144 32.500 0.090 0.000 0.713 209 K HN 0.412 nan 8.250 nan 0.000 0.443 210 T N 0.438 115.056 114.554 0.108 0.000 2.962 210 T HA -0.050 4.300 4.350 0.001 0.000 0.270 210 T C 1.196 175.843 174.700 -0.088 0.000 1.088 210 T CA 0.869 62.968 62.100 -0.002 0.000 1.127 210 T CB -0.208 68.627 68.868 -0.055 0.000 0.883 210 T HN 0.180 nan 8.240 nan 0.000 0.493 211 F N 1.384 121.308 119.950 -0.043 0.000 2.546 211 F HA 0.175 4.702 4.527 0.000 0.000 0.298 211 F C 2.326 178.098 175.800 -0.048 0.000 1.120 211 F CA 0.171 58.130 58.000 -0.068 0.000 1.456 211 F CB -0.345 38.592 39.000 -0.105 0.000 1.088 211 F HN 0.143 nan 8.300 nan 0.000 0.572 212 A N -0.713 122.174 122.820 0.111 0.000 2.167 212 A HA -0.017 4.303 4.320 0.001 0.000 0.214 212 A C 1.041 178.644 177.584 0.032 0.000 1.151 212 A CA 0.154 52.229 52.037 0.063 0.000 0.735 212 A CB -0.479 18.550 19.000 0.050 0.000 0.802 212 A HN 0.268 nan 8.150 nan 0.000 0.467 213 E N 0.823 121.028 120.200 0.009 0.000 2.392 213 E HA 0.290 4.641 4.350 0.001 0.000 0.259 213 E C -0.014 176.586 176.600 0.000 0.000 1.108 213 E CA 0.374 56.772 56.400 -0.004 0.000 0.916 213 E CB 0.527 30.212 29.700 -0.026 0.000 0.989 213 E HN 0.433 nan 8.360 nan 0.000 0.432 214 T N -1.668 112.891 114.554 0.009 0.000 2.859 214 T HA 0.598 4.949 4.350 0.001 0.000 0.281 214 T C -0.050 174.665 174.700 0.025 0.000 1.005 214 T CA -1.092 61.022 62.100 0.024 0.000 1.025 214 T CB 1.616 70.502 68.868 0.030 0.000 0.977 214 T HN 0.482 nan 8.240 nan 0.000 0.458 215 A N 2.176 125.025 122.820 0.048 0.000 2.445 215 A HA 0.477 4.798 4.320 0.001 0.000 0.242 215 A C 1.558 179.171 177.584 0.047 0.000 1.075 215 A CA -0.067 52.003 52.037 0.056 0.000 0.777 215 A CB -0.106 18.960 19.000 0.111 0.000 1.013 215 A HN 1.151 nan 8.150 nan 0.000 0.493 216 T N -1.213 113.362 114.554 0.035 0.000 3.081 216 T HA 0.512 4.862 4.350 0.001 0.000 0.255 216 T C 0.556 175.269 174.700 0.022 0.000 1.113 216 T CA 0.834 62.948 62.100 0.024 0.000 1.082 216 T CB -0.249 68.629 68.868 0.016 0.000 0.939 216 T HN 1.799 nan 8.240 nan 0.000 0.506 217 A N -0.640 122.199 122.820 0.032 0.000 2.493 217 A HA 0.779 5.099 4.320 0.001 0.000 0.300 217 A C 0.389 177.987 177.584 0.024 0.000 1.152 217 A CA -0.227 51.821 52.037 0.018 0.000 0.643 217 A CB 0.473 19.480 19.000 0.012 0.000 1.316 217 A HN 1.468 nan 8.150 nan 0.000 0.469 218 G N -0.540 108.252 108.800 -0.014 0.000 2.750 218 G HA2 -0.097 3.863 3.960 0.001 0.000 0.228 218 G HA3 -0.097 3.863 3.960 0.001 0.000 0.228 218 G C 0.628 175.426 174.900 -0.170 0.000 1.367 218 G CA 1.071 46.137 45.100 -0.057 0.000 0.871 218 G HN 1.617 nan 8.290 nan 0.000 0.560 219 E N -0.933 119.018 120.200 -0.414 0.000 2.160 219 E HA -0.085 4.265 4.350 0.001 0.000 0.195 219 E C 1.153 177.284 176.600 -0.782 0.000 0.991 219 E CA 1.694 57.614 56.400 -0.801 0.000 0.810 219 E CB -0.080 28.726 29.700 -1.490 0.000 0.742 219 E HN 0.545 nan 8.360 nan 0.000 0.466 220 W N 1.796 123.103 121.300 0.013 0.000 2.926 220 W HA 0.220 4.881 4.660 0.001 0.000 0.419 220 W C 0.083 176.607 176.519 0.008 0.000 0.993 220 W CA -0.735 56.618 57.345 0.014 0.000 2.025 220 W CB -0.490 28.982 29.460 0.021 0.000 1.152 220 W HN 0.138 nan 8.180 nan 0.000 0.659 221 Q N 0.500 120.357 119.800 0.095 0.000 2.304 221 Q HA 0.200 4.540 4.340 0.001 0.000 0.315 221 Q C 1.480 177.520 176.000 0.067 0.000 1.075 221 Q CA 2.201 58.043 55.803 0.065 0.000 0.988 221 Q CB 0.439 29.186 28.738 0.014 0.000 1.146 221 Q HN 0.487 nan 8.270 nan 0.000 0.383 222 G N 3.194 112.032 108.800 0.063 0.000 2.234 222 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 222 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 222 G C -0.179 174.760 174.900 0.065 0.000 0.987 222 G CA 0.413 45.544 45.100 0.052 0.000 0.625 222 G HN 0.569 nan 8.290 nan 0.000 0.532 223 K N 1.570 122.029 120.400 0.099 0.000 2.098 223 K HA 0.528 4.849 4.320 0.001 0.000 0.261 223 K C 1.081 177.728 176.600 0.079 0.000 0.987 223 K CA 0.124 56.472 56.287 0.101 0.000 0.916 223 K CB 0.927 33.522 32.500 0.158 0.000 1.039 223 K HN 0.343 nan 8.250 nan 0.000 0.455 224 T N -1.038 113.551 114.554 0.059 0.000 2.856 224 T HA 0.084 4.434 4.350 0.001 0.000 0.306 224 T C 1.509 176.235 174.700 0.043 0.000 1.062 224 T CA -0.439 61.689 62.100 0.046 0.000 1.083 224 T CB 0.358 69.254 68.868 0.046 0.000 0.984 224 T HN 0.459 nan 8.240 nan 0.000 0.542 225 L N 0.160 121.402 121.223 0.032 0.000 2.201 225 L HA -0.010 4.330 4.340 0.001 0.000 0.212 225 L C 3.142 180.091 176.870 0.131 0.000 1.105 225 L CA 1.206 56.058 54.840 0.020 0.000 0.775 225 L CB -0.587 41.396 42.059 -0.127 0.000 0.913 225 L HN 0.772 nan 8.230 nan 0.000 0.440 226 R N 0.703 121.303 120.500 0.167 0.000 2.081 226 R HA -0.185 4.155 4.340 0.001 0.000 0.235 226 R C 2.115 178.406 176.300 -0.015 0.000 1.131 226 R CA 1.571 57.705 56.100 0.056 0.000 0.960 226 R CB -0.030 30.277 30.300 0.011 0.000 0.856 226 R HN 0.363 nan 8.270 nan 0.000 0.436 227 E N -0.003 120.201 120.200 0.007 0.000 2.110 227 E HA -0.271 4.080 4.350 0.001 0.000 0.193 227 E C 2.033 178.614 176.600 -0.031 0.000 0.988 227 E CA 1.366 57.770 56.400 0.006 0.000 0.804 227 E CB -0.021 29.704 29.700 0.040 0.000 0.745 227 E HN 0.439 nan 8.360 nan 0.000 0.458 228 Q N 0.593 120.346 119.800 -0.079 0.000 2.050 228 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 228 Q C 2.179 177.979 176.000 -0.333 0.000 0.980 228 Q CA 1.555 57.173 55.803 -0.309 0.000 0.840 228 Q CB -0.163 28.379 28.738 -0.326 0.000 0.898 228 Q HN 0.241 nan 8.270 nan 0.000 0.424 229 A N 0.574 123.271 122.820 -0.205 0.000 1.883 229 A HA -0.303 4.017 4.320 0.001 0.000 0.217 229 A C 2.014 179.601 177.584 0.005 0.000 1.186 229 A CA 1.923 53.856 52.037 -0.174 0.000 0.624 229 A CB -0.894 17.898 19.000 -0.346 0.000 0.822 229 A HN 0.539 nan 8.150 nan 0.000 0.444 230 Q N -0.233 119.546 119.800 -0.035 0.000 2.096 230 Q HA -0.063 4.278 4.340 0.001 0.000 0.204 230 Q C 2.027 178.037 176.000 0.016 0.000 0.982 230 Q CA 2.284 58.089 55.803 0.003 0.000 0.850 230 Q CB -0.625 28.107 28.738 -0.010 0.000 0.901 230 Q HN 0.576 nan 8.270 nan 0.000 0.422 231 A N 0.159 122.975 122.820 -0.008 0.000 2.015 231 A HA -0.119 4.201 4.320 0.001 0.000 0.219 231 A C 1.769 179.381 177.584 0.046 0.000 1.163 231 A CA 1.343 53.408 52.037 0.047 0.000 0.646 231 A CB -0.313 18.753 19.000 0.111 0.000 0.806 231 A HN 0.370 nan 8.150 nan 0.000 0.448 232 R N -1.418 119.060 120.500 -0.038 0.000 2.334 232 R HA 0.253 4.593 4.340 0.001 0.000 0.220 232 R C 1.063 177.355 176.300 -0.014 0.000 0.917 232 R CA 0.486 56.574 56.100 -0.021 0.000 1.073 232 R CB 0.038 30.259 30.300 -0.131 0.000 1.056 232 R HN 0.638 nan 8.270 nan 0.000 0.506 233 G N 0.277 109.082 108.800 0.009 0.000 2.141 233 G HA2 -0.304 3.656 3.960 0.001 0.000 0.231 233 G HA3 -0.304 3.656 3.960 0.001 0.000 0.231 233 G C -0.183 174.667 174.900 -0.083 0.000 0.984 233 G CA -0.422 44.653 45.100 -0.042 0.000 0.660 233 G HN 0.291 nan 8.290 nan 0.000 0.525 234 Y N 1.144 121.399 120.300 -0.075 0.000 2.497 234 Y HA 0.355 4.905 4.550 0.000 0.000 0.334 234 Y C 1.437 177.289 175.900 -0.079 0.000 1.199 234 Y CA 0.359 58.410 58.100 -0.081 0.000 1.425 234 Y CB 0.555 38.952 38.460 -0.106 0.000 1.291 234 Y HN 0.264 nan 8.280 nan 0.000 0.562 235 Q N 3.881 123.723 119.800 0.069 0.000 2.337 235 Q HA 0.299 4.639 4.340 0.001 0.000 0.255 235 Q C -1.167 174.833 176.000 0.000 0.000 0.997 235 Q CA -0.229 55.585 55.803 0.018 0.000 0.925 235 Q CB 0.575 29.310 28.738 -0.004 0.000 1.212 235 Q HN 0.490 nan 8.270 nan 0.000 0.436 236 L N 3.791 124.988 121.223 -0.044 0.000 2.275 236 L HA 0.491 4.831 4.340 0.001 0.000 0.288 236 L C -0.126 176.669 176.870 -0.125 0.000 1.046 236 L CA -0.785 53.980 54.840 -0.125 0.000 0.805 236 L CB 1.021 42.987 42.059 -0.156 0.000 1.193 236 L HN 0.376 nan 8.230 nan 0.000 0.426 237 V N -0.112 119.692 119.914 -0.183 0.000 3.001 237 V HA 0.766 4.887 4.120 0.001 0.000 0.314 237 V C 0.165 176.086 176.094 -0.289 0.000 1.099 237 V CA -0.076 62.140 62.300 -0.140 0.000 0.989 237 V CB 1.960 33.772 31.823 -0.019 0.000 1.040 237 V HN 0.764 nan 8.190 nan 0.000 0.434 238 S N -0.619 115.005 115.700 -0.127 0.000 2.817 238 S HA 0.366 4.836 4.470 0.001 0.000 0.262 238 S C -0.155 174.563 174.600 0.196 0.000 1.051 238 S CA 0.338 58.456 58.200 -0.137 0.000 1.185 238 S CB -0.237 62.902 63.200 -0.102 0.000 1.152 238 S HN 1.305 nan 8.310 nan 0.000 0.653 239 D N -0.214 120.385 120.400 0.332 0.000 2.692 239 D HA 0.660 5.301 4.640 0.001 0.000 0.303 239 D C 0.939 177.348 176.300 0.182 0.000 1.278 239 D CA -0.195 53.973 54.000 0.280 0.000 0.852 239 D CB 0.843 41.715 40.800 0.119 0.000 1.375 239 D HN 0.015 nan 8.370 nan 0.000 0.453 240 A N 0.077 122.907 122.820 0.016 0.000 1.933 240 A HA 0.203 4.524 4.320 0.001 0.000 0.218 240 A C 2.110 179.691 177.584 -0.006 0.000 1.175 240 A CA 2.662 54.667 52.037 -0.055 0.000 0.628 240 A CB -1.259 17.688 19.000 -0.089 0.000 0.814 240 A HN 0.776 nan 8.150 nan 0.000 0.444 241 A N 0.400 123.227 122.820 0.012 0.000 1.873 241 A HA -0.081 4.239 4.320 0.001 0.000 0.215 241 A C 2.524 180.122 177.584 0.023 0.000 1.186 241 A CA 2.314 54.358 52.037 0.011 0.000 0.616 241 A CB -1.012 17.994 19.000 0.010 0.000 0.823 241 A HN 0.947 nan 8.150 nan 0.000 0.442 242 S N -0.194 115.532 115.700 0.044 0.000 2.382 242 S HA -0.148 4.322 4.470 0.001 0.000 0.228 242 S C 1.841 176.477 174.600 0.059 0.000 1.027 242 S CA 1.416 59.643 58.200 0.045 0.000 0.991 242 S CB -0.665 62.560 63.200 0.042 0.000 0.823 242 S HN 0.424 nan 8.310 nan 0.000 0.469 243 L N 2.821 124.107 121.223 0.105 0.000 2.046 243 L HA 0.015 4.355 4.340 0.001 0.000 0.208 243 L C 2.114 179.002 176.870 0.030 0.000 1.077 243 L CA 2.050 56.951 54.840 0.101 0.000 0.747 243 L CB -1.415 40.717 42.059 0.122 0.000 0.896 243 L HN 0.336 nan 8.230 nan 0.000 0.432 244 N N -0.656 118.050 118.700 0.009 0.000 2.205 244 N HA -0.213 4.527 4.740 0.001 0.000 0.186 244 N C 1.955 177.463 175.510 -0.003 0.000 1.015 244 N CA 1.361 54.406 53.050 -0.007 0.000 0.862 244 N CB -0.238 38.242 38.487 -0.012 0.000 0.986 244 N HN 0.602 nan 8.380 nan 0.000 0.429 245 S N -1.108 114.595 115.700 0.005 0.000 2.500 245 S HA -0.006 4.464 4.470 0.001 0.000 0.239 245 S C 0.570 175.169 174.600 -0.003 0.000 0.989 245 S CA 0.012 58.212 58.200 0.001 0.000 0.951 245 S CB -0.408 62.794 63.200 0.004 0.000 0.759 245 S HN 0.003 nan 8.310 nan 0.000 0.523 246 V N 3.054 122.967 119.914 -0.003 0.000 2.461 246 V HA 0.308 4.428 4.120 0.001 0.000 0.275 246 V C 1.511 177.595 176.094 -0.017 0.000 1.047 246 V CA 0.313 62.608 62.300 -0.009 0.000 0.955 246 V CB 1.062 32.882 31.823 -0.005 0.000 0.988 246 V HN 0.663 nan 8.190 nan 0.000 0.471 247 T N 0.549 115.092 114.554 -0.018 0.000 2.990 247 T HA 0.247 4.597 4.350 0.001 0.000 0.250 247 T C 0.285 174.969 174.700 -0.026 0.000 1.041 247 T CA 0.156 62.244 62.100 -0.020 0.000 1.010 247 T CB 0.119 68.978 68.868 -0.015 0.000 1.003 247 T HN 0.810 nan 8.240 nan 0.000 0.499 248 E N 0.037 120.219 120.200 -0.029 0.000 2.412 248 E HA 0.674 5.025 4.350 0.001 0.000 0.279 248 E C -1.917 174.660 176.600 -0.039 0.000 0.984 248 E CA -1.604 54.776 56.400 -0.034 0.000 0.788 248 E CB 1.690 31.374 29.700 -0.027 0.000 1.277 248 E HN 0.187 nan 8.360 nan 0.000 0.455 249 A N 2.043 124.835 122.820 -0.047 0.000 2.437 249 A HA 0.742 5.062 4.320 0.001 0.000 0.293 249 A C -1.276 176.278 177.584 -0.050 0.000 1.038 249 A CA -0.452 51.555 52.037 -0.050 0.000 0.708 249 A CB 0.966 19.936 19.000 -0.051 0.000 1.251 249 A HN 0.850 nan 8.150 nan 0.000 0.409 250 N N 0.533 119.200 118.700 -0.056 0.000 3.449 250 N HA 0.232 4.972 4.740 0.001 0.000 0.312 250 N C 0.164 175.630 175.510 -0.074 0.000 1.557 250 N CA -0.641 52.380 53.050 -0.048 0.000 0.864 250 N CB 0.298 38.764 38.487 -0.034 0.000 1.799 250 N HN 0.180 nan 8.380 nan 0.000 0.554 251 Q N -0.397 119.367 119.800 -0.060 0.000 2.230 251 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 251 Q C 1.291 177.227 176.000 -0.107 0.000 0.963 251 Q CA 1.230 56.983 55.803 -0.083 0.000 0.866 251 Q CB -0.185 28.525 28.738 -0.047 0.000 0.931 251 Q HN 0.768 nan 8.270 nan 0.000 0.452 252 Q N 0.946 120.699 119.800 -0.080 0.000 2.123 252 Q HA -0.071 4.269 4.340 0.001 0.000 0.199 252 Q C -0.027 175.908 176.000 -0.107 0.000 0.966 252 Q CA 0.959 56.715 55.803 -0.078 0.000 0.845 252 Q CB 0.380 29.090 28.738 -0.047 0.000 0.907 252 Q HN 0.080 nan 8.270 nan 0.000 0.439 253 K N 1.700 122.035 120.400 -0.109 0.000 2.762 253 K HA 0.363 4.684 4.320 0.001 0.000 0.180 253 K C -2.608 173.911 176.600 -0.135 0.000 1.067 253 K CA -1.738 54.481 56.287 -0.113 0.000 0.973 253 K CB 1.833 34.293 32.500 -0.065 0.000 1.290 253 K HN 0.163 nan 8.250 nan 0.000 0.604 254 P HA 0.044 nan 4.420 nan 0.000 0.275 254 P C -0.735 176.528 177.300 -0.061 0.000 1.228 254 P CA -0.671 62.304 63.100 -0.209 0.000 0.786 254 P CB 0.903 32.326 31.700 -0.460 0.000 0.927 255 L N 3.791 125.028 121.223 0.023 0.000 2.289 255 L HA 0.515 4.855 4.340 0.001 0.000 0.285 255 L C -0.987 175.943 176.870 0.099 0.000 1.049 255 L CA -0.598 54.273 54.840 0.052 0.000 0.804 255 L CB 0.713 42.779 42.059 0.011 0.000 1.195 255 L HN 0.172 nan 8.230 nan 0.000 0.428 256 L N 5.403 126.653 121.223 0.044 0.000 2.415 256 L HA 0.781 5.121 4.340 0.001 0.000 0.268 256 L C -0.239 176.473 176.870 -0.263 0.000 0.984 256 L CA -0.037 54.739 54.840 -0.106 0.000 0.853 256 L CB 1.277 43.193 42.059 -0.239 0.000 1.215 256 L HN 0.676 nan 8.230 nan 0.000 0.419 257 G N 5.562 114.175 108.800 -0.312 0.000 2.335 257 G HA2 0.600 4.560 3.960 0.001 0.000 0.316 257 G HA3 0.600 4.560 3.960 0.001 0.000 0.316 257 G C -1.171 173.150 174.900 -0.965 0.000 1.129 257 G CA -0.449 44.223 45.100 -0.713 0.000 0.899 257 G HN 0.533 nan 8.290 nan 0.000 0.448 258 L N 2.753 123.326 121.223 -1.084 0.000 2.401 258 L HA 0.346 4.686 4.340 0.001 0.000 0.263 258 L C -0.282 176.212 176.870 -0.627 0.000 1.004 258 L CA -0.595 53.825 54.840 -0.700 0.000 0.881 258 L CB 1.198 42.928 42.059 -0.550 0.000 1.219 258 L HN 0.558 nan 8.230 nan 0.000 0.441 259 F N 1.429 121.338 119.950 -0.068 0.000 2.695 259 F HA 0.493 5.021 4.527 0.001 0.000 0.303 259 F C 1.054 176.836 175.800 -0.030 0.000 1.091 259 F CA -0.293 57.679 58.000 -0.048 0.000 1.300 259 F CB 0.549 39.524 39.000 -0.043 0.000 1.071 259 F HN 0.425 nan 8.300 nan 0.000 0.578 260 A N -0.645 122.229 122.820 0.089 0.000 2.612 260 A HA 0.405 4.725 4.320 0.001 0.000 0.293 260 A C 0.056 177.663 177.584 0.038 0.000 1.075 260 A CA -0.463 51.614 52.037 0.067 0.000 0.680 260 A CB 0.386 19.436 19.000 0.082 0.000 1.279 260 A HN 0.002 nan 8.150 nan 0.000 0.411 261 D N 0.128 120.552 120.400 0.040 0.000 2.097 261 D HA 0.156 4.796 4.640 0.001 0.000 0.197 261 D C 1.226 177.566 176.300 0.066 0.000 0.984 261 D CA 2.746 56.773 54.000 0.045 0.000 0.826 261 D CB 0.094 40.918 40.800 0.040 0.000 0.973 261 D HN 0.728 nan 8.370 nan 0.000 0.460 262 G N -1.032 107.807 108.800 0.066 0.000 3.410 262 G HA2 0.188 4.149 3.960 0.001 0.000 0.189 262 G HA3 0.188 4.149 3.960 0.001 0.000 0.189 262 G C -0.220 174.726 174.900 0.076 0.000 1.404 262 G CA -0.497 44.651 45.100 0.080 0.000 0.898 262 G HN 0.064 nan 8.290 nan 0.000 0.650 263 N N 0.652 119.395 118.700 0.072 0.000 2.453 263 N HA 0.178 4.919 4.740 0.001 0.000 0.253 263 N C 0.340 175.885 175.510 0.058 0.000 1.252 263 N CA 0.212 53.300 53.050 0.064 0.000 0.917 263 N CB 0.729 39.251 38.487 0.058 0.000 1.117 263 N HN 0.274 nan 8.380 nan 0.000 0.442 264 M N 1.493 121.127 119.600 0.057 0.000 2.198 264 M HA 0.196 4.677 4.480 0.001 0.000 0.315 264 M C -1.914 174.405 176.300 0.031 0.000 1.134 264 M CA -1.195 54.136 55.300 0.051 0.000 1.171 264 M CB 0.018 32.648 32.600 0.051 0.000 1.413 264 M HN 0.214 nan 8.290 nan 0.000 0.467 265 P HA 0.081 nan 4.420 nan 0.000 0.268 265 P C -0.794 176.511 177.300 0.008 0.000 1.204 265 P CA -0.464 62.648 63.100 0.020 0.000 0.768 265 P CB 0.079 31.792 31.700 0.021 0.000 0.842 266 V N 2.046 121.969 119.914 0.016 0.000 2.963 266 V HA 0.169 4.290 4.120 0.001 0.000 0.306 266 V C 1.707 177.807 176.094 0.010 0.000 1.077 266 V CA -0.152 62.150 62.300 0.004 0.000 1.124 266 V CB 0.394 32.228 31.823 0.018 0.000 0.987 266 V HN 0.516 nan 8.190 nan 0.000 0.487 267 R N 1.553 122.026 120.500 -0.046 0.000 2.066 267 R HA 0.033 4.373 4.340 0.001 0.000 0.232 267 R C -0.096 176.322 176.300 0.197 0.000 1.131 267 R CA 1.198 57.263 56.100 -0.057 0.000 0.955 267 R CB 0.140 30.220 30.300 -0.367 0.000 0.851 267 R HN 0.753 nan 8.270 nan 0.000 0.432 268 W N 0.265 121.564 121.300 -0.003 0.000 2.844 268 W HA 0.464 5.123 4.660 -0.000 0.000 0.340 268 W C -0.884 175.625 176.519 -0.016 0.000 1.093 268 W CA -0.944 56.397 57.345 -0.007 0.000 1.212 268 W CB 0.772 30.223 29.460 -0.017 0.000 1.422 268 W HN -0.081 nan 8.180 nan 0.000 0.515 269 L N 1.865 123.210 121.223 0.203 0.000 2.330 269 L HA 1.038 5.378 4.340 0.001 0.000 0.271 269 L C 0.581 177.480 176.870 0.049 0.000 1.013 269 L CA -0.790 54.108 54.840 0.095 0.000 0.816 269 L CB 1.767 43.861 42.059 0.058 0.000 1.287 269 L HN 0.520 nan 8.230 nan 0.000 0.435 270 G N 0.784 109.600 108.800 0.028 0.000 2.559 270 G HA2 0.580 4.540 3.960 0.001 0.000 0.291 270 G HA3 0.580 4.540 3.960 0.001 0.000 0.291 270 G C -3.218 171.682 174.900 0.001 0.000 1.424 270 G CA -0.713 44.390 45.100 0.004 0.000 0.786 270 G HN 0.275 nan 8.290 nan 0.000 0.485 271 P HA 0.289 nan 4.420 nan 0.000 0.274 271 P C -0.233 177.056 177.300 -0.018 0.000 1.237 271 P CA -0.481 62.615 63.100 -0.006 0.000 0.793 271 P CB 0.962 32.663 31.700 0.001 0.000 0.977 272 K N 1.076 121.459 120.400 -0.030 0.000 2.380 272 K HA 0.336 4.656 4.320 0.001 0.000 0.267 272 K C 0.044 176.618 176.600 -0.042 0.000 0.990 272 K CA -0.420 55.831 56.287 -0.059 0.000 0.946 272 K CB 0.079 32.543 32.500 -0.060 0.000 0.937 272 K HN 0.544 nan 8.250 nan 0.000 0.491 273 A N 2.196 124.970 122.820 -0.076 0.000 2.386 273 A HA 0.302 4.623 4.320 0.001 0.000 0.248 273 A C -0.094 177.494 177.584 0.008 0.000 1.082 273 A CA 0.136 52.166 52.037 -0.011 0.000 0.789 273 A CB 0.203 19.212 19.000 0.015 0.000 1.025 273 A HN 0.854 nan 8.150 nan 0.000 0.490 274 T N -1.351 113.234 114.554 0.053 0.000 2.865 274 T HA 0.492 4.843 4.350 0.001 0.000 0.294 274 T C -0.499 174.274 174.700 0.121 0.000 1.119 274 T CA -0.541 61.607 62.100 0.080 0.000 1.007 274 T CB 0.640 69.551 68.868 0.071 0.000 1.225 274 T HN 0.671 nan 8.240 nan 0.000 0.515 275 Y N 1.925 122.242 120.300 0.028 0.000 2.650 275 Y HA 0.099 4.650 4.550 0.001 0.000 0.331 275 Y C 1.320 177.278 175.900 0.098 0.000 1.165 275 Y CA 0.898 59.008 58.100 0.016 0.000 1.473 275 Y CB -0.642 37.774 38.460 -0.073 0.000 1.224 275 Y HN 0.983 nan 8.280 nan 0.000 0.533 276 H N 2.332 121.016 119.070 -0.644 0.000 2.776 276 H HA -0.229 4.328 4.556 0.001 0.000 0.300 276 H C 1.470 176.693 175.328 -0.175 0.000 1.161 276 H CA -0.029 55.743 56.048 -0.459 0.000 1.147 276 H CB -1.066 28.348 29.762 -0.580 0.000 1.366 276 H HN 1.024 nan 8.280 nan 0.000 0.397 277 G N 1.160 109.970 108.800 0.018 0.000 2.448 277 G HA2 -0.304 3.656 3.960 0.001 0.000 0.219 277 G HA3 -0.304 3.656 3.960 0.001 0.000 0.219 277 G C 1.631 176.539 174.900 0.014 0.000 1.127 277 G CA 0.844 45.963 45.100 0.031 0.000 0.766 277 G HN 0.685 nan 8.290 nan 0.000 0.552 278 N N 0.711 119.408 118.700 -0.005 0.000 2.459 278 N HA -0.053 4.687 4.740 0.001 0.000 0.181 278 N C 1.662 177.151 175.510 -0.034 0.000 1.046 278 N CA 0.756 53.797 53.050 -0.016 0.000 0.904 278 N CB -0.080 38.392 38.487 -0.024 0.000 0.964 278 N HN 0.287 nan 8.380 nan 0.000 0.444 279 I N 0.901 121.438 120.570 -0.054 0.000 2.810 279 I HA 0.025 4.195 4.170 0.001 0.000 0.262 279 I C 0.727 176.835 176.117 -0.015 0.000 1.131 279 I CA 0.718 61.981 61.300 -0.061 0.000 1.453 279 I CB -0.544 37.377 38.000 -0.132 0.000 1.161 279 I HN -0.070 nan 8.210 nan 0.000 0.444 280 D N 0.519 120.924 120.400 0.009 0.000 2.367 280 D HA 0.088 4.729 4.640 0.001 0.000 0.207 280 D C 0.580 176.897 176.300 0.028 0.000 1.034 280 D CA 0.569 54.588 54.000 0.031 0.000 0.861 280 D CB 0.863 41.701 40.800 0.062 0.000 0.943 280 D HN 0.129 nan 8.370 nan 0.000 0.515 281 K N 0.874 121.287 120.400 0.021 0.000 2.385 281 K HA 0.484 4.804 4.320 0.001 0.000 0.248 281 K C -2.569 174.040 176.600 0.015 0.000 0.955 281 K CA -1.878 54.421 56.287 0.021 0.000 0.816 281 K CB 1.637 34.152 32.500 0.025 0.000 1.250 281 K HN -0.198 nan 8.250 nan 0.000 0.434 282 P HA 0.114 nan 4.420 nan 0.000 0.270 282 P C -0.755 176.556 177.300 0.017 0.000 1.223 282 P CA -0.375 62.733 63.100 0.012 0.000 0.785 282 P CB 0.347 32.053 31.700 0.010 0.000 0.923 283 A N 1.472 124.303 122.820 0.018 0.000 2.462 283 A HA 0.293 4.614 4.320 0.001 0.000 0.243 283 A C -0.048 177.557 177.584 0.035 0.000 1.076 283 A CA -0.125 51.930 52.037 0.030 0.000 0.773 283 A CB -0.191 18.825 19.000 0.028 0.000 1.010 283 A HN 0.363 nan 8.150 nan 0.000 0.493 284 V N 2.221 122.167 119.914 0.053 0.000 2.472 284 V HA 0.441 4.561 4.120 0.001 0.000 0.290 284 V C 0.364 176.511 176.094 0.088 0.000 1.037 284 V CA -0.213 62.117 62.300 0.050 0.000 0.908 284 V CB 1.720 33.566 31.823 0.038 0.000 0.985 284 V HN 0.932 nan 8.190 nan 0.000 0.454 285 T N 3.864 118.449 114.554 0.053 0.000 2.770 285 T HA 0.292 4.642 4.350 0.001 0.000 0.283 285 T C -0.025 174.667 174.700 -0.013 0.000 0.988 285 T CA -0.300 61.840 62.100 0.067 0.000 0.957 285 T CB 0.638 69.511 68.868 0.008 0.000 0.930 285 T HN 0.759 nan 8.240 nan 0.000 0.443 286 c N 3.704 122.270 118.600 -0.056 0.000 2.703 286 c HA 0.541 5.112 4.570 0.001 0.000 0.411 286 c C 1.471 175.381 174.090 -0.299 0.000 1.290 286 c CA -0.629 55.567 56.329 -0.221 0.000 2.054 286 c CB -0.588 41.663 42.510 -0.432 0.000 2.732 286 c HN 0.988 nan 8.230 nan 0.000 0.650 287 T N -0.097 114.326 114.554 -0.217 0.000 2.916 287 T HA 0.646 4.996 4.350 0.001 0.000 0.292 287 T C -3.128 171.509 174.700 -0.104 0.000 1.055 287 T CA -1.826 60.173 62.100 -0.168 0.000 1.009 287 T CB 1.710 70.537 68.868 -0.068 0.000 1.118 287 T HN 0.404 nan 8.240 nan 0.000 0.497 288 P HA 0.258 nan 4.420 nan 0.000 0.275 288 P C -0.627 176.736 177.300 0.105 0.000 1.227 288 P CA -0.440 62.722 63.100 0.103 0.000 0.781 288 P CB 0.295 32.043 31.700 0.081 0.000 0.906 289 N N 4.096 122.886 118.700 0.150 0.000 2.442 289 N HA 0.095 4.836 4.740 0.001 0.000 0.265 289 N C -1.606 173.944 175.510 0.067 0.000 1.138 289 N CA -2.077 51.031 53.050 0.096 0.000 0.956 289 N CB 0.082 38.628 38.487 0.098 0.000 1.067 289 N HN 0.153 nan 8.380 nan 0.000 0.474 290 P HA -0.131 nan 4.420 nan 0.000 0.219 290 P C 0.542 177.861 177.300 0.031 0.000 1.146 290 P CA 1.341 64.462 63.100 0.035 0.000 0.808 290 P CB 0.262 31.978 31.700 0.026 0.000 0.779 291 Q N -1.212 118.608 119.800 0.033 0.000 2.369 291 Q HA -0.020 4.321 4.340 0.001 0.000 0.206 291 Q C 0.569 176.584 176.000 0.025 0.000 0.963 291 Q CA 0.421 56.241 55.803 0.028 0.000 0.894 291 Q CB -0.091 28.664 28.738 0.029 0.000 0.965 291 Q HN 0.242 nan 8.270 nan 0.000 0.475 292 R N 2.728 123.246 120.500 0.031 0.000 2.491 292 R HA 0.183 4.524 4.340 0.001 0.000 0.283 292 R C 0.075 176.385 176.300 0.017 0.000 1.072 292 R CA 0.291 56.404 56.100 0.022 0.000 1.048 292 R CB 0.110 30.432 30.300 0.036 0.000 0.983 292 R HN 0.438 nan 8.270 nan 0.000 0.450 293 N N -0.106 118.595 118.700 0.002 0.000 3.185 293 N HA -0.029 4.712 4.740 0.001 0.000 0.238 293 N C -0.658 174.843 175.510 -0.016 0.000 1.451 293 N CA -0.599 52.451 53.050 0.000 0.000 0.888 293 N CB 0.856 39.346 38.487 0.006 0.000 1.413 293 N HN 0.251 nan 8.380 nan 0.000 0.511 294 D N -0.647 119.744 120.400 -0.015 0.000 2.392 294 D HA -0.098 4.543 4.640 0.001 0.000 0.228 294 D C 1.332 177.612 176.300 -0.033 0.000 1.003 294 D CA 0.852 54.835 54.000 -0.027 0.000 0.917 294 D CB -0.143 40.645 40.800 -0.019 0.000 0.890 294 D HN 0.501 nan 8.370 nan 0.000 0.532 295 S N -0.812 114.874 115.700 -0.022 0.000 2.524 295 S HA 0.124 4.595 4.470 0.001 0.000 0.216 295 S C 0.546 175.128 174.600 -0.029 0.000 0.987 295 S CA -0.476 57.715 58.200 -0.016 0.000 0.909 295 S CB -0.029 63.173 63.200 0.004 0.000 0.781 295 S HN 0.060 nan 8.310 nan 0.000 0.521 296 V N 4.470 124.351 119.914 -0.056 0.000 2.357 296 V HA 0.479 4.599 4.120 0.001 0.000 0.284 296 V C -2.422 173.554 176.094 -0.196 0.000 1.018 296 V CA -2.240 60.001 62.300 -0.098 0.000 0.841 296 V CB 1.349 33.148 31.823 -0.040 0.000 0.991 296 V HN 0.246 nan 8.190 nan 0.000 0.437 297 P HA 0.182 nan 4.420 nan 0.000 0.271 297 P C 0.122 177.253 177.300 -0.282 0.000 1.218 297 P CA 0.104 62.982 63.100 -0.370 0.000 0.780 297 P CB 0.706 32.038 31.700 -0.612 0.000 0.901 298 T N -0.294 114.146 114.554 -0.190 0.000 2.788 298 T HA 0.126 4.477 4.350 0.001 0.000 0.280 298 T C 1.319 175.930 174.700 -0.148 0.000 0.984 298 T CA -0.692 61.321 62.100 -0.145 0.000 0.972 298 T CB 0.306 69.110 68.868 -0.107 0.000 1.039 298 T HN 0.162 nan 8.240 nan 0.000 0.530 299 L N 1.388 122.539 121.223 -0.119 0.000 2.013 299 L HA 0.016 4.357 4.340 0.001 0.000 0.212 299 L C 2.820 179.625 176.870 -0.108 0.000 1.073 299 L CA 2.521 57.297 54.840 -0.107 0.000 0.753 299 L CB -1.444 40.556 42.059 -0.100 0.000 0.890 299 L HN 0.943 nan 8.230 nan 0.000 0.432 300 A N -1.418 121.339 122.820 -0.106 0.000 1.902 300 A HA -0.267 4.054 4.320 0.001 0.000 0.217 300 A C 2.194 179.719 177.584 -0.099 0.000 1.181 300 A CA 1.874 53.854 52.037 -0.095 0.000 0.623 300 A CB -0.565 18.386 19.000 -0.083 0.000 0.818 300 A HN 0.658 nan 8.150 nan 0.000 0.443 301 Q N -1.033 118.700 119.800 -0.111 0.000 2.119 301 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 301 Q C 2.201 178.121 176.000 -0.134 0.000 0.972 301 Q CA 1.582 57.313 55.803 -0.119 0.000 0.847 301 Q CB -0.247 28.409 28.738 -0.136 0.000 0.903 301 Q HN 0.707 nan 8.270 nan 0.000 0.433 302 M N -0.320 119.189 119.600 -0.152 0.000 2.175 302 M HA -0.138 4.342 4.480 0.001 0.000 0.264 302 M C 2.087 178.321 176.300 -0.110 0.000 1.063 302 M CA 1.262 56.483 55.300 -0.132 0.000 1.119 302 M CB -0.287 32.243 32.600 -0.116 0.000 1.377 302 M HN 0.181 nan 8.290 nan 0.000 0.415 303 T N 0.093 114.580 114.554 -0.110 0.000 2.708 303 T HA -0.163 4.188 4.350 0.001 0.000 0.266 303 T C 1.401 176.016 174.700 -0.142 0.000 1.037 303 T CA 1.544 63.573 62.100 -0.118 0.000 1.146 303 T CB -0.350 68.457 68.868 -0.102 0.000 0.865 303 T HN 0.302 nan 8.240 nan 0.000 0.435 304 D N 0.468 120.795 120.400 -0.122 0.000 2.117 304 D HA -0.052 4.588 4.640 0.001 0.000 0.197 304 D C 2.210 178.422 176.300 -0.146 0.000 0.987 304 D CA 1.005 54.931 54.000 -0.123 0.000 0.829 304 D CB -0.154 40.595 40.800 -0.084 0.000 0.961 304 D HN 0.163 nan 8.370 nan 0.000 0.460 305 K N 0.691 121.014 120.400 -0.128 0.000 2.057 305 K HA 0.030 4.350 4.320 0.001 0.000 0.206 305 K C 1.785 178.288 176.600 -0.161 0.000 1.050 305 K CA 1.371 57.585 56.287 -0.121 0.000 0.935 305 K CB -0.529 31.919 32.500 -0.088 0.000 0.715 305 K HN 0.016 nan 8.250 nan 0.000 0.439 306 A N 0.855 123.569 122.820 -0.178 0.000 1.883 306 A HA -0.135 4.185 4.320 0.001 0.000 0.217 306 A C 2.257 179.598 177.584 -0.406 0.000 1.186 306 A CA 1.854 53.749 52.037 -0.236 0.000 0.624 306 A CB -0.773 18.108 19.000 -0.199 0.000 0.822 306 A HN 0.344 nan 8.150 nan 0.000 0.444 307 I N -0.473 119.831 120.570 -0.444 0.000 2.151 307 I HA -0.319 3.852 4.170 0.001 0.000 0.243 307 I C 2.617 178.390 176.117 -0.574 0.000 1.080 307 I CA 1.971 62.859 61.300 -0.686 0.000 1.339 307 I CB -0.415 37.198 38.000 -0.644 0.000 1.039 307 I HN 0.584 nan 8.210 nan 0.000 0.409 308 E N 1.429 121.429 120.200 -0.334 0.000 2.049 308 E HA -0.251 4.099 4.350 0.001 0.000 0.198 308 E C 2.344 178.823 176.600 -0.202 0.000 1.007 308 E CA 1.596 57.874 56.400 -0.204 0.000 0.809 308 E CB -0.099 29.525 29.700 -0.127 0.000 0.749 308 E HN 0.471 nan 8.360 nan 0.000 0.450 309 L N 0.379 121.470 121.223 -0.219 0.000 2.056 309 L HA -0.154 4.186 4.340 0.001 0.000 0.207 309 L C 2.654 179.396 176.870 -0.214 0.000 1.078 309 L CA 0.726 55.462 54.840 -0.172 0.000 0.749 309 L CB -0.286 41.688 42.059 -0.142 0.000 0.901 309 L HN 0.226 nan 8.230 nan 0.000 0.433 310 L N -0.504 120.485 121.223 -0.389 0.000 2.156 310 L HA -0.113 4.228 4.340 0.001 0.000 0.208 310 L C 2.722 179.396 176.870 -0.328 0.000 1.095 310 L CA 1.149 55.712 54.840 -0.463 0.000 0.770 310 L CB -0.541 40.953 42.059 -0.942 0.000 0.914 310 L HN 0.348 nan 8.230 nan 0.000 0.439 311 S N -0.541 114.940 115.700 -0.365 0.000 2.547 311 S HA -0.141 4.329 4.470 0.001 0.000 0.235 311 S C 1.707 176.381 174.600 0.122 0.000 0.980 311 S CA 0.655 58.897 58.200 0.069 0.000 0.941 311 S CB -0.282 62.996 63.200 0.129 0.000 0.763 311 S HN 0.375 nan 8.310 nan 0.000 0.532 312 K N 1.575 121.992 120.400 0.029 0.000 2.365 312 K HA 0.116 4.436 4.320 0.001 0.000 0.199 312 K C 0.758 177.397 176.600 0.065 0.000 1.045 312 K CA 0.244 56.557 56.287 0.042 0.000 0.962 312 K CB -0.130 32.373 32.500 0.004 0.000 0.759 312 K HN 0.343 nan 8.250 nan 0.000 0.469 313 N N 1.885 120.638 118.700 0.088 0.000 2.420 313 N HA -0.061 4.679 4.740 0.001 0.000 0.262 313 N C 0.303 175.885 175.510 0.121 0.000 1.144 313 N CA 0.345 53.454 53.050 0.099 0.000 0.952 313 N CB 0.882 39.439 38.487 0.116 0.000 1.081 313 N HN 0.038 nan 8.380 nan 0.000 0.480 314 E N 3.290 123.541 120.200 0.085 0.000 2.204 314 E HA -0.173 4.177 4.350 0.001 0.000 0.195 314 E C 1.117 177.761 176.600 0.074 0.000 0.990 314 E CA 0.906 57.352 56.400 0.077 0.000 0.821 314 E CB 0.198 29.930 29.700 0.054 0.000 0.750 314 E HN 0.656 nan 8.360 nan 0.000 0.477 315 K N -0.201 120.243 120.400 0.073 0.000 2.167 315 K HA 0.016 4.336 4.320 0.001 0.000 0.203 315 K C 0.670 177.312 176.600 0.070 0.000 1.052 315 K CA 0.958 57.282 56.287 0.061 0.000 0.956 315 K CB 0.347 32.879 32.500 0.053 0.000 0.735 315 K HN 0.166 nan 8.250 nan 0.000 0.451 316 G N -0.537 108.330 108.800 0.113 0.000 2.361 316 G HA2 0.164 4.125 3.960 0.001 0.000 0.331 316 G HA3 0.164 4.125 3.960 0.001 0.000 0.331 316 G C -1.482 173.549 174.900 0.218 0.000 1.324 316 G CA -0.545 44.623 45.100 0.113 0.000 0.984 316 G HN 0.214 nan 8.290 nan 0.000 0.586 317 F N -1.726 118.279 119.950 0.090 0.000 2.626 317 F HA 0.876 5.403 4.527 0.001 0.000 0.311 317 F C -1.310 174.573 175.800 0.139 0.000 1.088 317 F CA -2.043 56.012 58.000 0.092 0.000 0.949 317 F CB 1.807 40.827 39.000 0.033 0.000 1.322 317 F HN 0.729 nan 8.300 nan 0.000 0.461 318 F N 3.995 124.095 119.950 0.250 0.000 2.467 318 F HA 0.787 5.314 4.527 0.000 0.000 0.336 318 F C -1.909 174.063 175.800 0.286 0.000 1.123 318 F CA -1.166 56.936 58.000 0.169 0.000 0.964 318 F CB 1.687 40.742 39.000 0.093 0.000 1.136 318 F HN 0.707 nan 8.300 nan 0.000 0.447 319 L N 6.258 127.101 121.223 -0.633 0.000 2.409 319 L HA 0.471 4.812 4.340 0.001 0.000 0.272 319 L C -1.429 175.025 176.870 -0.694 0.000 0.980 319 L CA -0.275 54.304 54.840 -0.435 0.000 0.826 319 L CB 1.919 43.947 42.059 -0.051 0.000 1.268 319 L HN 0.757 nan 8.230 nan 0.000 0.407 320 Q N 3.453 122.990 119.800 -0.439 0.000 2.282 320 Q HA 0.758 5.098 4.340 0.001 0.000 0.260 320 Q C -1.835 174.115 176.000 -0.083 0.000 0.964 320 Q CA -0.753 54.931 55.803 -0.198 0.000 0.880 320 Q CB 1.998 30.784 28.738 0.080 0.000 1.286 320 Q HN 0.636 nan 8.270 nan 0.000 0.445 321 V N 3.807 123.673 119.914 -0.080 0.000 2.483 321 V HA 0.345 4.466 4.120 0.001 0.000 0.297 321 V C -0.813 175.254 176.094 -0.046 0.000 1.027 321 V CA -0.689 61.575 62.300 -0.060 0.000 0.855 321 V CB 1.683 33.456 31.823 -0.084 0.000 0.995 321 V HN 0.809 nan 8.190 nan 0.000 0.424 322 E N 3.326 123.517 120.200 -0.015 0.000 2.145 322 E HA 0.556 4.907 4.350 0.001 0.000 0.270 322 E C 0.097 176.682 176.600 -0.024 0.000 0.906 322 E CA -0.597 55.800 56.400 -0.005 0.000 0.761 322 E CB 1.779 31.506 29.700 0.045 0.000 1.116 322 E HN 0.843 nan 8.360 nan 0.000 0.408 323 G N 3.364 112.134 108.800 -0.049 0.000 2.448 323 G HA2 0.442 4.403 3.960 0.001 0.000 0.309 323 G HA3 0.442 4.403 3.960 0.001 0.000 0.309 323 G C 0.050 174.932 174.900 -0.029 0.000 1.027 323 G CA -0.121 44.944 45.100 -0.058 0.000 1.104 323 G HN 0.581 nan 8.290 nan 0.000 0.428 324 A N 2.684 125.499 122.820 -0.008 0.000 2.366 324 A HA 0.644 4.965 4.320 0.001 0.000 0.249 324 A C 0.732 178.335 177.584 0.032 0.000 1.084 324 A CA -0.099 51.951 52.037 0.022 0.000 0.794 324 A CB 0.868 19.887 19.000 0.032 0.000 1.034 324 A HN 0.790 nan 8.150 nan 0.000 0.491 325 S N 0.281 116.023 115.700 0.071 0.000 2.478 325 S HA 0.520 4.991 4.470 0.001 0.000 0.312 325 S C -0.241 174.424 174.600 0.108 0.000 1.094 325 S CA -0.570 57.701 58.200 0.117 0.000 1.081 325 S CB 0.276 63.620 63.200 0.241 0.000 1.007 325 S HN 0.710 nan 8.310 nan 0.000 0.475 334 N N 1.485 119.959 118.700 -0.377 0.000 2.696 334 N HA 0.335 5.075 4.740 0.001 0.000 0.246 334 N C -2.310 173.170 175.510 -0.050 0.000 1.057 334 N CA -1.491 51.463 53.050 -0.160 0.000 0.867 334 N CB 1.910 40.341 38.487 -0.094 0.000 1.141 334 N HN 0.021 nan 8.380 nan 0.000 0.517 335 P HA -0.075 nan 4.420 nan 0.000 0.216 335 P C 1.293 178.616 177.300 0.039 0.000 1.153 335 P CA 1.050 64.215 63.100 0.109 0.000 0.858 335 P CB 0.415 32.189 31.700 0.123 0.000 0.789 336 c N -1.190 117.419 118.600 0.015 0.000 2.446 336 c HA -0.013 4.557 4.570 0.001 0.000 0.277 336 c C 2.947 177.120 174.090 0.138 0.000 1.275 336 c CA 1.446 57.811 56.329 0.060 0.000 1.727 336 c CB -1.974 40.563 42.510 0.045 0.000 2.010 336 c HN 0.304 nan 8.230 nan 0.000 0.486 337 G N -0.356 108.489 108.800 0.074 0.000 2.446 337 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 337 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 337 G C 1.567 176.479 174.900 0.021 0.000 1.168 337 G CA 0.725 45.855 45.100 0.050 0.000 0.771 337 G HN 0.672 nan 8.290 nan 0.000 0.551 338 Q N -0.354 119.465 119.800 0.032 0.000 2.079 338 Q HA 0.030 4.371 4.340 0.001 0.000 0.200 338 Q C 2.654 178.670 176.000 0.027 0.000 0.974 338 Q CA 0.952 56.787 55.803 0.054 0.000 0.840 338 Q CB -0.158 28.630 28.738 0.085 0.000 0.898 338 Q HN 0.530 nan 8.270 nan 0.000 0.430 339 I N 0.123 120.710 120.570 0.029 0.000 2.252 339 I HA -0.178 3.992 4.170 0.001 0.000 0.245 339 I C 2.283 178.282 176.117 -0.196 0.000 1.102 339 I CA 1.122 62.431 61.300 0.016 0.000 1.385 339 I CB -0.463 37.589 38.000 0.086 0.000 1.064 339 I HN 0.270 nan 8.210 nan 0.000 0.414 340 G N 0.135 108.733 108.800 -0.337 0.000 2.448 340 G HA2 -0.208 3.753 3.960 0.001 0.000 0.219 340 G HA3 -0.208 3.753 3.960 0.001 0.000 0.219 340 G C 1.496 176.083 174.900 -0.522 0.000 1.127 340 G CA 0.483 45.043 45.100 -0.901 0.000 0.766 340 G HN 0.400 nan 8.290 nan 0.000 0.552 341 E N -0.140 119.901 120.200 -0.264 0.000 2.106 341 E HA -0.064 4.286 4.350 0.001 0.000 0.192 341 E C 2.683 179.161 176.600 -0.203 0.000 0.984 341 E CA 1.348 57.639 56.400 -0.181 0.000 0.806 341 E CB -0.056 29.601 29.700 -0.071 0.000 0.750 341 E HN 0.323 nan 8.360 nan 0.000 0.458 342 T N 0.382 114.814 114.554 -0.203 0.000 2.857 342 T HA -0.091 4.259 4.350 0.001 0.000 0.266 342 T C 2.056 176.528 174.700 -0.380 0.000 1.048 342 T CA 0.770 62.715 62.100 -0.258 0.000 1.139 342 T CB -0.092 68.666 68.868 -0.185 0.000 0.874 342 T HN -0.023 nan 8.240 nan 0.000 0.455 343 V N 2.052 121.758 119.914 -0.347 0.000 2.343 343 V HA -0.185 3.935 4.120 0.001 0.000 0.247 343 V C 2.382 178.305 176.094 -0.286 0.000 1.051 343 V CA 1.725 63.839 62.300 -0.310 0.000 1.036 343 V CB -0.593 31.004 31.823 -0.378 0.000 0.654 343 V HN 0.383 nan 8.190 nan 0.000 0.451 344 D N -0.218 120.004 120.400 -0.297 0.000 2.104 344 D HA -0.167 4.473 4.640 0.001 0.000 0.194 344 D C 1.939 178.121 176.300 -0.198 0.000 0.994 344 D CA 1.267 55.135 54.000 -0.220 0.000 0.830 344 D CB -0.307 40.375 40.800 -0.197 0.000 0.959 344 D HN 0.350 nan 8.370 nan 0.000 0.452 345 L N 0.783 121.872 121.223 -0.223 0.000 2.046 345 L HA -0.155 4.185 4.340 0.001 0.000 0.208 345 L C 1.739 178.464 176.870 -0.241 0.000 1.077 345 L CA 1.826 56.538 54.840 -0.212 0.000 0.747 345 L CB -0.549 41.380 42.059 -0.217 0.000 0.896 345 L HN -0.086 nan 8.230 nan 0.000 0.432 346 D N -0.790 119.410 120.400 -0.333 0.000 2.123 346 D HA -0.249 4.391 4.640 0.001 0.000 0.196 346 D C 1.953 178.143 176.300 -0.184 0.000 0.992 346 D CA 1.691 55.493 54.000 -0.330 0.000 0.833 346 D CB 0.002 40.514 40.800 -0.481 0.000 0.954 346 D HN 0.545 nan 8.370 nan 0.000 0.455 347 E N -0.170 119.941 120.200 -0.148 0.000 2.077 347 E HA -0.156 4.195 4.350 0.001 0.000 0.193 347 E C 2.191 178.734 176.600 -0.095 0.000 0.989 347 E CA 0.944 57.286 56.400 -0.096 0.000 0.800 347 E CB -0.195 29.455 29.700 -0.083 0.000 0.746 347 E HN 0.400 nan 8.360 nan 0.000 0.452 348 A N 0.981 123.734 122.820 -0.113 0.000 1.933 348 A HA -0.136 4.184 4.320 0.001 0.000 0.218 348 A C 2.495 180.024 177.584 -0.092 0.000 1.175 348 A CA 1.089 53.065 52.037 -0.100 0.000 0.628 348 A CB -0.578 18.357 19.000 -0.108 0.000 0.814 348 A HN 0.114 nan 8.150 nan 0.000 0.444 349 V N 0.010 119.856 119.914 -0.113 0.000 2.343 349 V HA -0.319 3.801 4.120 0.001 0.000 0.247 349 V C 2.607 178.652 176.094 -0.082 0.000 1.051 349 V CA 2.189 64.427 62.300 -0.103 0.000 1.036 349 V CB -0.953 30.788 31.823 -0.137 0.000 0.654 349 V HN 0.635 nan 8.190 nan 0.000 0.451 350 Q N -0.483 119.268 119.800 -0.082 0.000 2.096 350 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 350 Q C 2.552 178.532 176.000 -0.033 0.000 0.982 350 Q CA 1.289 57.057 55.803 -0.059 0.000 0.850 350 Q CB -0.227 28.483 28.738 -0.047 0.000 0.901 350 Q HN 0.478 nan 8.270 nan 0.000 0.422 351 R N 0.198 120.679 120.500 -0.031 0.000 2.096 351 R HA -0.052 4.289 4.340 0.001 0.000 0.235 351 R C 2.070 178.392 176.300 0.036 0.000 1.127 351 R CA 1.254 57.350 56.100 -0.006 0.000 0.968 351 R CB -0.834 29.446 30.300 -0.033 0.000 0.861 351 R HN 0.276 nan 8.270 nan 0.000 0.440 352 A N 1.024 123.856 122.820 0.020 0.000 1.898 352 A HA -0.057 4.264 4.320 0.001 0.000 0.216 352 A C 2.377 180.028 177.584 0.111 0.000 1.181 352 A CA 0.948 53.033 52.037 0.080 0.000 0.620 352 A CB -0.482 18.537 19.000 0.030 0.000 0.819 352 A HN 0.177 nan 8.150 nan 0.000 0.442 353 L N -0.862 120.362 121.223 0.001 0.000 2.093 353 L HA -0.170 4.170 4.340 0.001 0.000 0.208 353 L C 2.562 179.383 176.870 -0.081 0.000 1.085 353 L CA 1.433 56.209 54.840 -0.106 0.000 0.755 353 L CB -0.575 41.366 42.059 -0.196 0.000 0.904 353 L HN 0.456 nan 8.230 nan 0.000 0.435 354 E N -0.173 120.019 120.200 -0.012 0.000 2.058 354 E HA -0.274 4.077 4.350 0.001 0.000 0.194 354 E C 1.964 178.605 176.600 0.067 0.000 0.997 354 E CA 1.642 58.049 56.400 0.012 0.000 0.801 354 E CB -0.213 29.506 29.700 0.032 0.000 0.746 354 E HN 0.359 nan 8.360 nan 0.000 0.450 355 F N 1.338 121.287 119.950 -0.001 0.000 2.102 355 F HA -0.173 4.354 4.527 0.000 0.000 0.298 355 F C 2.157 177.992 175.800 0.057 0.000 1.105 355 F CA 1.547 59.569 58.000 0.037 0.000 1.239 355 F CB -0.410 38.630 39.000 0.066 0.000 0.991 355 F HN -0.038 nan 8.300 nan 0.000 0.474 356 A N 0.173 122.996 122.820 0.005 0.000 1.972 356 A HA -0.175 4.146 4.320 0.001 0.000 0.219 356 A C 2.232 179.810 177.584 -0.009 0.000 1.169 356 A CA 1.731 53.746 52.037 -0.037 0.000 0.635 356 A CB -0.666 18.472 19.000 0.229 0.000 0.810 356 A HN 0.488 nan 8.150 nan 0.000 0.446 357 K N -0.304 120.079 120.400 -0.028 0.000 2.097 357 K HA -0.119 4.201 4.320 0.001 0.000 0.205 357 K C 2.210 178.786 176.600 -0.039 0.000 1.050 357 K CA 1.410 57.705 56.287 0.013 0.000 0.938 357 K CB -0.084 32.370 32.500 -0.077 0.000 0.718 357 K HN 0.530 nan 8.250 nan 0.000 0.442 358 K N 1.209 121.541 120.400 -0.114 0.000 2.062 358 K HA -0.160 4.160 4.320 0.001 0.000 0.205 358 K C 2.014 178.506 176.600 -0.181 0.000 1.051 358 K CA 1.262 57.476 56.287 -0.122 0.000 0.941 358 K CB 0.140 32.577 32.500 -0.105 0.000 0.719 358 K HN -0.017 nan 8.250 nan 0.000 0.440 359 E N 0.036 120.020 120.200 -0.360 0.000 2.112 359 E HA -0.094 4.256 4.350 0.001 0.000 0.190 359 E C 1.114 177.598 176.600 -0.194 0.000 0.979 359 E CA 1.328 57.508 56.400 -0.366 0.000 0.814 359 E CB 0.124 29.357 29.700 -0.778 0.000 0.762 359 E HN 0.607 nan 8.360 nan 0.000 0.460 360 G N 0.983 109.694 108.800 -0.149 0.000 2.199 360 G HA2 -0.241 3.719 3.960 0.001 0.000 0.254 360 G HA3 -0.241 3.719 3.960 0.001 0.000 0.254 360 G C 0.629 175.480 174.900 -0.081 0.000 0.982 360 G CA 0.487 45.541 45.100 -0.077 0.000 0.632 360 G HN 0.336 nan 8.290 nan 0.000 0.529 361 N N 0.540 119.186 118.700 -0.089 0.000 2.365 361 N HA 0.181 4.921 4.740 0.001 0.000 0.257 361 N C -0.544 174.927 175.510 -0.065 0.000 1.287 361 N CA 0.258 53.266 53.050 -0.070 0.000 0.882 361 N CB 1.187 39.644 38.487 -0.049 0.000 1.250 361 N HN 0.276 nan 8.380 nan 0.000 0.507 362 T N 1.544 116.062 114.554 -0.059 0.000 2.792 362 T HA 0.314 4.665 4.350 0.001 0.000 0.280 362 T C -0.453 174.252 174.700 0.008 0.000 0.990 362 T CA -0.442 61.645 62.100 -0.022 0.000 0.960 362 T CB 1.909 70.804 68.868 0.045 0.000 0.939 362 T HN 0.002 nan 8.240 nan 0.000 0.439 363 L N 5.781 127.002 121.223 -0.003 0.000 2.265 363 L HA 0.634 4.975 4.340 0.001 0.000 0.288 363 L C -0.879 176.020 176.870 0.049 0.000 1.058 363 L CA -0.242 54.606 54.840 0.014 0.000 0.809 363 L CB 0.595 42.663 42.059 0.016 0.000 1.179 363 L HN 0.405 nan 8.230 nan 0.000 0.429 364 V N 7.055 127.032 119.914 0.104 0.000 2.417 364 V HA 0.517 4.637 4.120 0.001 0.000 0.291 364 V C 0.072 176.194 176.094 0.046 0.000 1.024 364 V CA -0.410 61.942 62.300 0.085 0.000 0.861 364 V CB 1.506 33.412 31.823 0.138 0.000 0.985 364 V HN 0.643 nan 8.190 nan 0.000 0.436 365 I N 4.692 125.254 120.570 -0.013 0.000 2.498 365 I HA 0.595 4.766 4.170 0.001 0.000 0.290 365 I C -0.908 175.146 176.117 -0.105 0.000 1.032 365 I CA -0.828 60.441 61.300 -0.052 0.000 1.073 365 I CB 2.348 40.312 38.000 -0.060 0.000 1.251 365 I HN 0.271 nan 8.210 nan 0.000 0.426 366 V N 4.716 124.556 119.914 -0.124 0.000 2.531 366 V HA 0.710 4.830 4.120 0.001 0.000 0.301 366 V C -0.179 175.794 176.094 -0.203 0.000 1.034 366 V CA -0.219 61.987 62.300 -0.157 0.000 0.865 366 V CB 1.802 33.549 31.823 -0.128 0.000 0.995 366 V HN 0.906 nan 8.190 nan 0.000 0.424 367 T N 2.713 117.122 114.554 -0.240 0.000 2.647 367 T HA 0.848 5.198 4.350 0.001 0.000 0.302 367 T C -1.508 173.069 174.700 -0.206 0.000 1.389 367 T CA 0.389 62.326 62.100 -0.272 0.000 1.037 367 T CB 1.775 70.374 68.868 -0.449 0.000 1.755 367 T HN 1.151 nan 8.240 nan 0.000 0.467 368 A N 0.373 123.117 122.820 -0.127 0.000 2.527 368 A HA 0.677 4.998 4.320 0.001 0.000 0.293 368 A C 0.409 178.038 177.584 0.075 0.000 1.117 368 A CA 0.094 52.106 52.037 -0.042 0.000 0.723 368 A CB 1.274 20.264 19.000 -0.017 0.000 1.313 368 A HN 0.859 nan 8.150 nan 0.000 0.411 369 D N -0.081 120.383 120.400 0.106 0.000 2.123 369 D HA 0.021 4.662 4.640 0.001 0.000 0.200 369 D C 0.638 176.913 176.300 -0.042 0.000 0.976 369 D CA 2.053 56.166 54.000 0.188 0.000 0.831 369 D CB -0.423 40.445 40.800 0.114 0.000 0.974 369 D HN 0.899 nan 8.370 nan 0.000 0.469 370 H N -3.408 115.543 119.070 -0.200 0.000 2.917 370 H HA 0.669 5.226 4.556 0.000 0.000 0.299 370 H C -1.582 173.626 175.328 -0.199 0.000 1.418 370 H CA -1.316 54.453 56.048 -0.465 0.000 1.138 370 H CB 0.956 30.490 29.762 -0.380 0.000 1.830 370 H HN 0.093 nan 8.280 nan 0.000 0.514 371 A N 0.974 123.759 122.820 -0.058 0.000 2.310 371 A HA 0.304 4.625 4.320 0.001 0.000 0.299 371 A C -0.510 177.010 177.584 -0.107 0.000 1.147 371 A CA -0.478 51.532 52.037 -0.044 0.000 0.818 371 A CB -0.017 19.024 19.000 0.069 0.000 1.096 371 A HN 0.732 nan 8.150 nan 0.000 0.495 372 H N 0.292 119.332 119.070 -0.050 0.000 2.745 372 H HA 0.257 4.813 4.556 0.000 0.000 0.373 372 H C 1.310 176.633 175.328 -0.008 0.000 1.226 372 H CA 0.353 56.383 56.048 -0.030 0.000 1.435 372 H CB 0.927 30.710 29.762 0.036 0.000 1.461 372 H HN 0.756 nan 8.280 nan 0.000 0.616 373 A N 1.575 124.493 122.820 0.163 0.000 2.251 373 A HA 0.013 4.333 4.320 0.001 0.000 0.209 373 A C 0.832 178.400 177.584 -0.027 0.000 1.187 373 A CA 0.218 52.300 52.037 0.075 0.000 0.823 373 A CB -0.373 18.680 19.000 0.088 0.000 0.846 373 A HN 0.619 nan 8.150 nan 0.000 0.486 374 S N 0.055 115.693 115.700 -0.103 0.000 2.560 374 S HA 0.368 4.839 4.470 0.001 0.000 0.284 374 S C -0.274 174.186 174.600 -0.235 0.000 1.327 374 S CA -0.207 57.731 58.200 -0.436 0.000 1.055 374 S CB 0.517 63.433 63.200 -0.473 0.000 0.868 374 S HN 0.510 nan 8.310 nan 0.000 0.506 375 Q N 1.421 121.062 119.800 -0.266 0.000 2.397 375 Q HA 0.522 4.863 4.340 0.001 0.000 0.275 375 Q C -0.977 174.955 176.000 -0.113 0.000 1.090 375 Q CA -0.681 55.045 55.803 -0.128 0.000 0.809 375 Q CB 2.212 30.901 28.738 -0.081 0.000 1.362 375 Q HN 0.733 nan 8.270 nan 0.000 0.431 376 I N 2.639 123.177 120.570 -0.052 0.000 2.352 376 I HA 0.262 4.432 4.170 0.001 0.000 0.290 376 I C 0.057 176.162 176.117 -0.020 0.000 1.036 376 I CA -0.570 60.715 61.300 -0.025 0.000 1.336 376 I CB 0.604 38.607 38.000 0.004 0.000 1.407 376 I HN 0.327 nan 8.210 nan 0.000 0.497 377 V N 3.153 123.055 119.914 -0.019 0.000 3.126 377 V HA 0.855 4.975 4.120 0.001 0.000 0.314 377 V C 0.269 176.357 176.094 -0.011 0.000 1.138 377 V CA -1.123 61.168 62.300 -0.016 0.000 1.034 377 V CB 1.533 33.343 31.823 -0.021 0.000 1.075 377 V HN 0.741 nan 8.190 nan 0.000 0.442 378 A N 1.635 124.447 122.820 -0.013 0.000 2.483 378 A HA 0.516 4.837 4.320 0.001 0.000 0.238 378 A C -1.220 176.352 177.584 -0.019 0.000 1.070 378 A CA -0.479 51.550 52.037 -0.013 0.000 0.770 378 A CB -0.449 18.542 19.000 -0.015 0.000 1.008 378 A HN 0.854 nan 8.150 nan 0.000 0.497 379 P HA -0.150 nan 4.420 nan 0.000 0.218 379 P C 0.512 177.790 177.300 -0.036 0.000 1.148 379 P CA 1.674 64.762 63.100 -0.019 0.000 0.822 379 P CB -0.001 31.691 31.700 -0.013 0.000 0.784 380 D N -2.410 117.965 120.400 -0.042 0.000 2.328 380 D HA -0.017 4.624 4.640 0.001 0.000 0.221 380 D C -0.101 176.146 176.300 -0.088 0.000 1.072 380 D CA 0.109 54.072 54.000 -0.061 0.000 0.850 380 D CB -1.361 39.410 40.800 -0.048 0.000 0.922 380 D HN -0.029 nan 8.370 nan 0.000 0.516 381 T N 1.302 115.809 114.554 -0.078 0.000 2.866 381 T HA -0.004 4.347 4.350 0.001 0.000 0.293 381 T C 0.307 174.909 174.700 -0.163 0.000 1.005 381 T CA 0.279 62.328 62.100 -0.085 0.000 1.162 381 T CB 0.591 69.429 68.868 -0.051 0.000 0.968 381 T HN 0.061 nan 8.240 nan 0.000 0.530 382 K N 2.643 122.939 120.400 -0.173 0.000 2.299 382 K HA 0.560 4.880 4.320 0.001 0.000 0.268 382 K C -0.229 176.356 176.600 -0.025 0.000 1.075 382 K CA -0.404 55.713 56.287 -0.284 0.000 0.936 382 K CB 1.124 33.445 32.500 -0.300 0.000 1.228 382 K HN 0.658 nan 8.250 nan 0.000 0.454 383 A N 3.312 126.153 122.820 0.036 0.000 2.337 383 A HA 0.509 4.829 4.320 0.001 0.000 0.331 383 A C -1.780 175.918 177.584 0.190 0.000 1.137 383 A CA -1.416 50.681 52.037 0.100 0.000 0.807 383 A CB 0.555 19.591 19.000 0.060 0.000 1.250 383 A HN 0.483 nan 8.150 nan 0.000 0.468 384 P HA 0.043 nan 4.420 nan 0.000 0.229 384 P C 0.925 178.370 177.300 0.242 0.000 1.160 384 P CA 1.354 64.593 63.100 0.232 0.000 0.777 384 P CB 0.326 32.112 31.700 0.143 0.000 0.814 385 G N 0.207 109.125 108.800 0.196 0.000 3.227 385 G HA2 0.530 4.491 3.960 0.001 0.000 0.171 385 G HA3 0.530 4.491 3.960 0.001 0.000 0.171 385 G C -0.655 174.370 174.900 0.208 0.000 1.463 385 G CA -0.483 44.727 45.100 0.183 0.000 1.016 385 G HN 0.053 nan 8.290 nan 0.000 0.594 386 L N 0.942 122.282 121.223 0.195 0.000 2.329 386 L HA 0.600 4.940 4.340 0.001 0.000 0.279 386 L C -0.124 176.877 176.870 0.218 0.000 1.014 386 L CA -0.693 54.257 54.840 0.183 0.000 0.814 386 L CB 2.229 44.367 42.059 0.131 0.000 1.257 386 L HN 0.650 nan 8.230 nan 0.000 0.424 387 T N -0.257 114.387 114.554 0.150 0.000 2.896 387 T HA 0.637 4.987 4.350 0.001 0.000 0.297 387 T C -0.973 173.791 174.700 0.106 0.000 1.108 387 T CA -0.890 61.288 62.100 0.129 0.000 1.004 387 T CB 2.567 71.467 68.868 0.054 0.000 1.159 387 T HN 0.611 nan 8.240 nan 0.000 0.499 388 Q N 0.017 119.878 119.800 0.101 0.000 2.320 388 Q HA 0.629 4.969 4.340 0.001 0.000 0.272 388 Q C -1.884 174.154 176.000 0.063 0.000 1.023 388 Q CA -0.947 54.904 55.803 0.079 0.000 0.855 388 Q CB 2.119 30.915 28.738 0.097 0.000 1.367 388 Q HN 1.150 nan 8.270 nan 0.000 0.406 389 A N 3.795 126.644 122.820 0.048 0.000 2.309 389 A HA 0.750 5.071 4.320 0.001 0.000 0.298 389 A C -1.197 176.430 177.584 0.072 0.000 1.165 389 A CA -0.393 51.673 52.037 0.049 0.000 0.821 389 A CB 0.459 19.476 19.000 0.029 0.000 1.102 389 A HN 0.656 nan 8.150 nan 0.000 0.500 390 L N 1.945 123.231 121.223 0.103 0.000 2.381 390 L HA 0.360 4.700 4.340 0.001 0.000 0.268 390 L C -0.235 176.734 176.870 0.165 0.000 0.997 390 L CA -0.454 54.491 54.840 0.175 0.000 0.818 390 L CB 2.253 44.469 42.059 0.261 0.000 1.310 390 L HN 0.782 nan 8.230 nan 0.000 0.416 391 N N 0.815 119.608 118.700 0.156 0.000 2.406 391 N HA 0.308 5.049 4.740 0.001 0.000 0.251 391 N C -0.258 175.183 175.510 -0.115 0.000 1.069 391 N CA -0.371 52.697 53.050 0.030 0.000 0.947 391 N CB 1.047 39.537 38.487 0.004 0.000 1.111 391 N HN 0.665 nan 8.380 nan 0.000 0.497 392 T N -1.250 113.203 114.554 -0.169 0.000 2.849 392 T HA 0.171 4.522 4.350 0.001 0.000 0.276 392 T C 1.191 175.680 174.700 -0.351 0.000 0.971 392 T CA -0.691 61.180 62.100 -0.382 0.000 0.949 392 T CB 1.367 70.138 68.868 -0.162 0.000 1.093 392 T HN 0.361 nan 8.240 nan 0.000 0.545 393 K N -0.218 119.963 120.400 -0.365 0.000 2.280 393 K HA -0.130 4.190 4.320 0.001 0.000 0.202 393 K C 0.928 177.446 176.600 -0.137 0.000 1.047 393 K CA 1.356 57.509 56.287 -0.223 0.000 0.942 393 K CB -0.230 32.167 32.500 -0.172 0.000 0.739 393 K HN 0.533 nan 8.250 nan 0.000 0.457 394 D N -0.303 120.026 120.400 -0.117 0.000 2.349 394 D HA 0.007 4.647 4.640 0.001 0.000 0.224 394 D C 0.814 177.073 176.300 -0.067 0.000 1.029 394 D CA 1.003 54.957 54.000 -0.075 0.000 0.879 394 D CB 0.368 41.134 40.800 -0.056 0.000 0.906 394 D HN 0.465 nan 8.370 nan 0.000 0.528 395 G N 0.628 109.379 108.800 -0.082 0.000 2.176 395 G HA2 -0.114 3.846 3.960 0.001 0.000 0.252 395 G HA3 -0.114 3.846 3.960 0.001 0.000 0.252 395 G C 0.255 175.128 174.900 -0.045 0.000 1.024 395 G CA 0.343 45.406 45.100 -0.062 0.000 0.755 395 G HN 0.630 nan 8.290 nan 0.000 0.507 396 A N -1.234 121.559 122.820 -0.044 0.000 2.423 396 A HA 0.893 5.214 4.320 0.001 0.000 0.304 396 A C -0.030 177.546 177.584 -0.014 0.000 1.104 396 A CA -0.315 51.707 52.037 -0.025 0.000 0.757 396 A CB 1.972 20.959 19.000 -0.021 0.000 1.313 396 A HN 1.165 nan 8.150 nan 0.000 0.423 397 V N 1.924 121.838 119.914 -0.000 0.000 2.498 397 V HA 0.402 4.522 4.120 0.001 0.000 0.279 397 V C 0.239 176.349 176.094 0.027 0.000 1.048 397 V CA 0.116 62.427 62.300 0.018 0.000 0.967 397 V CB 1.038 32.869 31.823 0.012 0.000 0.988 397 V HN 0.892 nan 8.190 nan 0.000 0.473 398 M N 5.733 125.366 119.600 0.056 0.000 2.383 398 M HA 0.637 5.118 4.480 0.001 0.000 0.325 398 M C -1.464 174.872 176.300 0.060 0.000 1.092 398 M CA -0.451 54.885 55.300 0.060 0.000 0.961 398 M CB 1.856 34.513 32.600 0.096 0.000 1.672 398 M HN 0.409 nan 8.290 nan 0.000 0.438 399 V N 6.008 125.944 119.914 0.036 0.000 2.435 399 V HA 0.480 4.601 4.120 0.001 0.000 0.290 399 V C -0.128 175.974 176.094 0.014 0.000 1.030 399 V CA -0.748 61.568 62.300 0.027 0.000 0.881 399 V CB 1.689 33.516 31.823 0.005 0.000 0.983 399 V HN 0.846 nan 8.190 nan 0.000 0.445 400 M N 3.399 123.012 119.600 0.021 0.000 2.423 400 M HA 0.541 5.022 4.480 0.001 0.000 0.335 400 M C -0.098 176.167 176.300 -0.059 0.000 1.177 400 M CA -0.060 55.214 55.300 -0.044 0.000 1.038 400 M CB 1.494 34.091 32.600 -0.006 0.000 1.641 400 M HN 0.655 nan 8.290 nan 0.000 0.455 401 S N 1.893 117.467 115.700 -0.210 0.000 2.536 401 S HA 0.743 5.214 4.470 0.001 0.000 0.287 401 S C -1.949 172.438 174.600 -0.356 0.000 1.101 401 S CA -0.460 57.661 58.200 -0.131 0.000 0.950 401 S CB 0.908 64.072 63.200 -0.060 0.000 1.056 401 S HN 0.483 nan 8.310 nan 0.000 0.481 402 Y N 2.285 122.599 120.300 0.023 0.000 2.363 402 Y HA 0.640 5.191 4.550 0.002 0.000 0.325 402 Y C 0.763 176.682 175.900 0.033 0.000 0.984 402 Y CA -0.443 57.668 58.100 0.018 0.000 1.248 402 Y CB 1.861 40.323 38.460 0.003 0.000 1.116 402 Y HN 0.870 nan 8.280 nan 0.000 0.470 414 G N 0.104 109.033 108.800 0.215 0.000 3.088 414 G HA2 0.341 4.301 3.960 0.001 0.000 0.217 414 G HA3 0.341 4.301 3.960 0.001 0.000 0.217 414 G C 0.555 175.556 174.900 0.170 0.000 1.159 414 G CA 0.382 45.633 45.100 0.252 0.000 0.760 414 G HN 1.038 nan 8.290 nan 0.000 0.550 415 S N 1.150 116.965 115.700 0.193 0.000 2.546 415 S HA 0.139 4.610 4.470 0.001 0.000 0.290 415 S C 1.025 175.747 174.600 0.204 0.000 1.290 415 S CA -0.472 57.820 58.200 0.153 0.000 1.069 415 S CB 0.221 63.511 63.200 0.150 0.000 0.846 415 S HN 0.631 nan 8.310 nan 0.000 0.495 416 Q N 3.276 123.140 119.800 0.107 0.000 2.414 416 Q HA 0.323 4.664 4.340 0.001 0.000 0.288 416 Q C -0.348 175.809 176.000 0.261 0.000 1.086 416 Q CA -0.124 55.780 55.803 0.168 0.000 0.943 416 Q CB 0.052 28.868 28.738 0.131 0.000 1.282 416 Q HN 0.586 nan 8.270 nan 0.000 0.438 417 L N -2.284 119.144 121.223 0.342 0.000 2.491 417 L HA 0.586 4.927 4.340 0.001 0.000 0.254 417 L C -0.552 176.383 176.870 0.107 0.000 1.048 417 L CA -1.397 53.578 54.840 0.224 0.000 0.855 417 L CB 1.568 43.769 42.059 0.236 0.000 1.466 417 L HN 0.732 nan 8.230 nan 0.000 0.409 418 R N 0.930 121.443 120.500 0.021 0.000 2.570 418 R HA 0.534 4.875 4.340 0.001 0.000 0.277 418 R C -1.043 175.130 176.300 -0.213 0.000 1.039 418 R CA 0.050 56.115 56.100 -0.059 0.000 1.065 418 R CB 0.332 30.612 30.300 -0.033 0.000 0.964 418 R HN 0.847 nan 8.270 nan 0.000 0.428 419 I N 2.830 123.252 120.570 -0.246 0.000 2.582 419 I HA 0.600 4.771 4.170 0.001 0.000 0.292 419 I C -1.530 174.490 176.117 -0.162 0.000 1.066 419 I CA -0.485 60.616 61.300 -0.332 0.000 1.053 419 I CB 2.019 39.675 38.000 -0.575 0.000 1.241 419 I HN 0.815 nan 8.210 nan 0.000 0.421 420 A N 5.540 128.282 122.820 -0.130 0.000 2.498 420 A HA 1.002 5.323 4.320 0.001 0.000 0.298 420 A C -1.435 176.128 177.584 -0.034 0.000 1.075 420 A CA -0.168 51.835 52.037 -0.057 0.000 0.714 420 A CB 1.814 20.792 19.000 -0.036 0.000 1.299 420 A HN 1.154 nan 8.150 nan 0.000 0.407 421 A N 0.112 122.939 122.820 0.013 0.000 2.609 421 A HA 0.801 5.122 4.320 0.001 0.000 0.291 421 A C -1.835 175.816 177.584 0.112 0.000 1.096 421 A CA -0.415 51.648 52.037 0.043 0.000 0.684 421 A CB 1.195 20.205 19.000 0.017 0.000 1.282 421 A HN 1.993 nan 8.150 nan 0.000 0.412 422 Y N 0.188 120.480 120.300 -0.013 0.000 2.470 422 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 422 Y C 0.231 176.125 175.900 -0.010 0.000 1.021 422 Y CA 0.558 58.653 58.100 -0.008 0.000 1.025 422 Y CB 1.659 40.116 38.460 -0.005 0.000 1.266 422 Y HN 2.389 nan 8.280 nan 0.000 0.448 423 G N 4.465 112.770 108.800 -0.825 0.000 2.483 423 G HA2 -0.076 3.884 3.960 0.001 0.000 0.521 423 G HA3 -0.076 3.884 3.960 0.001 0.000 0.521 423 G C -3.219 171.499 174.900 -0.303 0.000 1.278 423 G CA -1.015 43.705 45.100 -0.634 0.000 0.965 423 G HN 0.539 nan 8.290 nan 0.000 0.504 424 P HA 0.263 nan 4.420 nan 0.000 0.265 424 P C 0.357 177.627 177.300 -0.049 0.000 1.193 424 P CA 0.911 63.910 63.100 -0.169 0.000 0.765 424 P CB 0.044 31.694 31.700 -0.083 0.000 0.823 425 H N 0.591 119.618 119.070 -0.072 0.000 3.415 425 H HA -0.215 4.341 4.556 0.001 0.000 0.213 425 H C 1.281 176.587 175.328 -0.037 0.000 1.091 425 H CA 0.978 56.999 56.048 -0.044 0.000 1.182 425 H CB -1.857 27.886 29.762 -0.031 0.000 1.160 425 H HN 0.572 nan 8.280 nan 0.000 0.319 426 A N 0.868 123.692 122.820 0.005 0.000 2.125 426 A HA 0.130 4.451 4.320 0.001 0.000 0.219 426 A C 2.542 180.133 177.584 0.011 0.000 1.156 426 A CA 1.717 53.754 52.037 -0.000 0.000 0.671 426 A CB -0.505 18.470 19.000 -0.043 0.000 0.794 426 A HN 0.587 nan 8.150 nan 0.000 0.459 427 A N 0.515 123.338 122.820 0.004 0.000 2.076 427 A HA -0.191 4.129 4.320 0.001 0.000 0.220 427 A C 1.626 179.233 177.584 0.038 0.000 1.160 427 A CA 1.601 53.647 52.037 0.014 0.000 0.653 427 A CB -0.538 18.465 19.000 0.005 0.000 0.801 427 A HN 0.546 nan 8.150 nan 0.000 0.455 428 N N -0.072 118.664 118.700 0.060 0.000 2.521 428 N HA -0.046 4.694 4.740 0.001 0.000 0.188 428 N C 1.314 176.867 175.510 0.071 0.000 1.146 428 N CA 1.270 54.363 53.050 0.072 0.000 0.893 428 N CB 0.256 38.797 38.487 0.090 0.000 0.975 428 N HN 0.586 nan 8.380 nan 0.000 0.451 429 V N -3.017 116.928 119.914 0.050 0.000 3.621 429 V HA 0.242 4.363 4.120 0.001 0.000 0.285 429 V C 0.723 176.837 176.094 0.034 0.000 1.346 429 V CA -0.136 62.188 62.300 0.039 0.000 1.104 429 V CB -0.190 31.633 31.823 -0.000 0.000 0.913 429 V HN -0.233 nan 8.190 nan 0.000 0.432 430 V N 2.380 122.316 119.914 0.036 0.000 2.732 430 V HA 0.759 4.879 4.120 0.001 0.000 0.297 430 V C 1.331 177.452 176.094 0.045 0.000 1.060 430 V CA 0.728 63.048 62.300 0.033 0.000 1.038 430 V CB 0.019 31.858 31.823 0.027 0.000 1.003 430 V HN 1.028 nan 8.190 nan 0.000 0.481 431 G N 2.801 111.627 108.800 0.043 0.000 2.645 431 G HA2 -0.152 3.809 3.960 0.001 0.000 0.239 431 G HA3 -0.152 3.809 3.960 0.001 0.000 0.239 431 G C -0.748 174.193 174.900 0.069 0.000 1.331 431 G CA 0.008 45.138 45.100 0.050 0.000 0.890 431 G HN 1.117 nan 8.290 nan 0.000 0.572 432 L N 1.727 122.995 121.223 0.074 0.000 2.319 432 L HA 0.684 5.024 4.340 0.001 0.000 0.280 432 L C 1.197 178.133 176.870 0.111 0.000 1.099 432 L CA 1.092 55.989 54.840 0.096 0.000 0.828 432 L CB 0.770 42.879 42.059 0.082 0.000 1.150 432 L HN 1.433 nan 8.230 nan 0.000 0.442 433 T N 0.276 114.924 114.554 0.156 0.000 2.831 433 T HA 0.565 4.915 4.350 0.001 0.000 0.287 433 T C -0.833 173.979 174.700 0.185 0.000 1.070 433 T CA -0.884 61.316 62.100 0.167 0.000 1.010 433 T CB 1.402 70.385 68.868 0.191 0.000 1.264 433 T HN 0.540 nan 8.240 nan 0.000 0.532 434 D N -0.984 119.501 120.400 0.141 0.000 2.228 434 D HA 0.285 4.925 4.640 0.001 0.000 0.247 434 D C 1.238 177.539 176.300 0.002 0.000 0.995 434 D CA -0.626 53.404 54.000 0.049 0.000 0.903 434 D CB 1.993 42.803 40.800 0.017 0.000 1.205 434 D HN 0.686 nan 8.370 nan 0.000 0.459 435 Q N 0.449 120.076 119.800 -0.289 0.000 2.181 435 Q HA -0.191 4.150 4.340 0.001 0.000 0.205 435 Q C 1.489 177.513 176.000 0.039 0.000 0.980 435 Q CA 2.135 57.718 55.803 -0.367 0.000 0.862 435 Q CB -0.043 28.390 28.738 -0.508 0.000 0.905 435 Q HN 0.737 nan 8.270 nan 0.000 0.429 436 T N -2.107 112.459 114.554 0.020 0.000 2.915 436 T HA -0.122 4.228 4.350 0.001 0.000 0.269 436 T C 1.235 176.137 174.700 0.337 0.000 1.071 436 T CA 1.141 63.329 62.100 0.147 0.000 1.132 436 T CB -0.226 68.692 68.868 0.083 0.000 0.878 436 T HN 0.253 nan 8.240 nan 0.000 0.479 437 D N 1.087 121.645 120.400 0.264 0.000 2.221 437 D HA -0.054 4.586 4.640 0.001 0.000 0.204 437 D C 1.942 178.439 176.300 0.329 0.000 0.982 437 D CA 0.712 54.894 54.000 0.303 0.000 0.857 437 D CB -0.173 40.746 40.800 0.198 0.000 0.934 437 D HN 0.311 nan 8.370 nan 0.000 0.475 438 L N 0.417 121.834 121.223 0.323 0.000 2.083 438 L HA -0.124 4.216 4.340 0.001 0.000 0.209 438 L C 2.021 179.051 176.870 0.268 0.000 1.083 438 L CA 1.244 56.259 54.840 0.291 0.000 0.752 438 L CB -0.848 41.423 42.059 0.353 0.000 0.899 438 L HN -0.087 nan 8.230 nan 0.000 0.433 439 F N -0.551 119.487 119.950 0.146 0.000 2.069 439 F HA -0.304 4.223 4.527 0.000 0.000 0.298 439 F C 2.089 177.813 175.800 -0.127 0.000 1.113 439 F CA 1.938 59.919 58.000 -0.032 0.000 1.214 439 F CB -0.661 38.222 39.000 -0.196 0.000 0.978 439 F HN 0.159 nan 8.300 nan 0.000 0.474 440 Y N 0.213 120.554 120.300 0.067 0.000 2.293 440 Y HA -0.167 4.384 4.550 0.000 0.000 0.291 440 Y C 2.657 178.485 175.900 -0.121 0.000 1.137 440 Y CA 1.739 59.793 58.100 -0.077 0.000 1.202 440 Y CB -1.243 37.263 38.460 0.077 0.000 0.990 440 Y HN 0.015 nan 8.280 nan 0.000 0.537 441 T N 0.145 114.757 114.554 0.097 0.000 2.684 441 T HA -0.233 4.118 4.350 0.001 0.000 0.267 441 T C 1.917 176.572 174.700 -0.075 0.000 1.036 441 T CA 1.782 63.895 62.100 0.022 0.000 1.148 441 T CB -0.320 68.594 68.868 0.076 0.000 0.863 441 T HN 0.303 nan 8.240 nan 0.000 0.436 442 M N 0.554 120.096 119.600 -0.097 0.000 2.156 442 M HA -0.030 4.451 4.480 0.001 0.000 0.264 442 M C 2.459 178.620 176.300 -0.232 0.000 1.067 442 M CA 1.403 56.633 55.300 -0.116 0.000 1.131 442 M CB -0.362 32.210 32.600 -0.047 0.000 1.368 442 M HN 0.111 nan 8.290 nan 0.000 0.416 443 K N 0.918 121.069 120.400 -0.414 0.000 2.032 443 K HA -0.176 4.144 4.320 0.001 0.000 0.209 443 K C 1.974 178.425 176.600 -0.249 0.000 1.048 443 K CA 1.752 57.790 56.287 -0.415 0.000 0.927 443 K CB -0.134 31.968 32.500 -0.663 0.000 0.712 443 K HN 0.272 nan 8.250 nan 0.000 0.441 444 A N 0.947 123.637 122.820 -0.216 0.000 1.898 444 A HA -0.065 4.255 4.320 0.001 0.000 0.216 444 A C 2.324 179.720 177.584 -0.313 0.000 1.181 444 A CA 1.795 53.710 52.037 -0.204 0.000 0.620 444 A CB -0.759 18.144 19.000 -0.162 0.000 0.819 444 A HN 0.513 nan 8.150 nan 0.000 0.442 445 A N -0.432 122.169 122.820 -0.365 0.000 1.933 445 A HA -0.012 4.308 4.320 0.001 0.000 0.218 445 A C 1.985 179.465 177.584 -0.174 0.000 1.175 445 A CA 1.475 53.265 52.037 -0.411 0.000 0.628 445 A CB -0.488 18.393 19.000 -0.199 0.000 0.814 445 A HN 0.466 nan 8.150 nan 0.000 0.444 446 L N -1.158 119.986 121.223 -0.131 0.000 2.591 446 L HA 0.192 4.533 4.340 0.001 0.000 0.228 446 L C 1.524 178.351 176.870 -0.072 0.000 1.133 446 L CA 0.433 55.227 54.840 -0.075 0.000 0.880 446 L CB -0.192 41.831 42.059 -0.060 0.000 1.033 446 L HN 0.575 nan 8.230 nan 0.000 0.450 447 G N 1.047 109.789 108.800 -0.097 0.000 2.221 447 G HA2 -0.273 3.687 3.960 0.001 0.000 0.265 447 G HA3 -0.273 3.687 3.960 0.001 0.000 0.265 447 G C 0.094 174.957 174.900 -0.061 0.000 1.041 447 G CA -0.093 44.966 45.100 -0.069 0.000 0.807 447 G HN 0.242 nan 8.290 nan 0.000 0.502 448 L N -0.546 120.624 121.223 -0.089 0.000 2.395 448 L HA 0.524 4.865 4.340 0.001 0.000 0.269 448 L C 1.005 177.836 176.870 -0.065 0.000 1.133 448 L CA -0.496 54.295 54.840 -0.082 0.000 0.812 448 L CB 0.819 42.804 42.059 -0.124 0.000 1.125 448 L HN 0.051 nan 8.230 nan 0.000 0.452 449 K N 0.000 120.380 120.400 -0.034 0.000 2.780 449 K HA 0.000 4.320 4.320 0.001 0.000 0.191 449 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 449 K CB 0.000 32.502 32.500 0.003 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543