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 1m1o_1_D DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLAGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.315 177.300 0.025 0.000 1.155 3 P CA 0.000 63.114 63.100 0.023 0.000 0.800 3 P CB 0.000 31.715 31.700 0.025 0.000 0.726 4 S N 3.547 119.261 115.700 0.023 0.000 2.498 4 S HA 0.634 5.104 4.470 -0.000 0.000 0.324 4 S C -0.201 174.411 174.600 0.019 0.000 1.071 4 S CA -0.645 57.569 58.200 0.024 0.000 1.113 4 S CB 0.164 63.379 63.200 0.026 0.000 0.976 4 S HN 0.276 nan 8.310 nan 0.000 0.462 5 I N 6.458 127.039 120.570 0.018 0.000 2.330 5 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 5 I C 0.441 176.561 176.117 0.005 0.000 1.001 5 I CA -0.868 60.438 61.300 0.009 0.000 1.193 5 I CB 0.889 38.892 38.000 0.004 0.000 1.345 5 I HN 0.598 nan 8.210 nan 0.000 0.461 6 V N 5.273 125.189 119.914 0.002 0.000 2.863 6 V HA 0.592 4.711 4.120 -0.000 0.000 0.307 6 V C 0.113 176.199 176.094 -0.014 0.000 1.061 6 V CA -0.701 61.597 62.300 -0.003 0.000 1.024 6 V CB 2.022 33.844 31.823 -0.002 0.000 1.049 6 V HN 0.459 nan 8.190 nan 0.000 0.471 7 I N 3.336 123.892 120.570 -0.023 0.000 2.307 7 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 7 I C 1.425 177.518 176.117 -0.041 0.000 1.054 7 I CA -0.059 61.220 61.300 -0.035 0.000 1.218 7 I CB 1.084 39.056 38.000 -0.048 0.000 1.398 7 I HN 0.908 nan 8.210 nan 0.000 0.475 8 A N 4.793 127.597 122.820 -0.026 0.000 1.858 8 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 8 A C 1.215 178.783 177.584 -0.028 0.000 1.190 8 A CA 1.709 53.733 52.037 -0.022 0.000 0.617 8 A CB -0.168 18.828 19.000 -0.007 0.000 0.827 8 A HN 0.678 nan 8.150 nan 0.000 0.443 9 S N -3.135 112.556 115.700 -0.015 0.000 2.697 9 S HA 0.822 5.292 4.470 -0.000 0.000 0.289 9 S C -0.628 173.983 174.600 0.018 0.000 1.149 9 S CA -0.129 58.075 58.200 0.006 0.000 0.850 9 S CB 1.684 64.915 63.200 0.052 0.000 1.151 9 S HN 1.632 nan 8.310 nan 0.000 0.491 10 A N -0.122 122.764 122.820 0.109 0.000 2.574 10 A HA 0.975 5.295 4.320 -0.000 0.000 0.297 10 A C -0.768 177.035 177.584 0.364 0.000 1.062 10 A CA -0.431 51.725 52.037 0.199 0.000 0.686 10 A CB 1.166 20.255 19.000 0.149 0.000 1.285 10 A HN 2.193 nan 8.150 nan 0.000 0.403 11 A N 1.219 124.171 122.820 0.219 0.000 2.566 11 A HA 0.875 5.195 4.320 -0.000 0.000 0.297 11 A C -0.697 176.928 177.584 0.069 0.000 1.059 11 A CA -0.275 51.838 52.037 0.126 0.000 0.691 11 A CB 1.291 20.338 19.000 0.078 0.000 1.282 11 A HN 1.975 nan 8.150 nan 0.000 0.401 12 R N 0.111 120.627 120.500 0.027 0.000 2.651 12 R HA 0.754 5.094 4.340 -0.000 0.000 0.278 12 R C -0.212 176.084 176.300 -0.006 0.000 1.010 12 R CA 0.159 56.264 56.100 0.009 0.000 0.896 12 R CB 1.451 31.766 30.300 0.024 0.000 1.211 12 R HN 1.012 nan 8.270 nan 0.000 0.456 13 T N 0.517 115.057 114.554 -0.024 0.000 2.828 13 T HA 0.511 4.861 4.350 -0.000 0.000 0.290 13 T C 0.718 175.445 174.700 0.045 0.000 1.019 13 T CA -0.208 61.891 62.100 -0.001 0.000 1.031 13 T CB 0.935 69.720 68.868 -0.138 0.000 1.001 13 T HN 0.807 nan 8.240 nan 0.000 0.531 14 A N 1.816 124.710 122.820 0.123 0.000 2.466 14 A HA 0.485 4.805 4.320 -0.000 0.000 0.238 14 A C 0.390 178.081 177.584 0.178 0.000 1.074 14 A CA -0.639 51.453 52.037 0.092 0.000 0.774 14 A CB -0.205 18.848 19.000 0.087 0.000 1.015 14 A HN 0.909 nan 8.150 nan 0.000 0.498 15 V N 2.151 122.091 119.914 0.043 0.000 2.461 15 V HA 0.519 4.639 4.120 -0.000 0.000 0.275 15 V C 1.122 177.218 176.094 0.003 0.000 1.047 15 V CA 0.250 62.582 62.300 0.053 0.000 0.955 15 V CB 0.817 32.625 31.823 -0.026 0.000 0.988 15 V HN 1.124 nan 8.190 nan 0.000 0.471 16 G N 3.117 111.919 108.800 0.003 0.000 2.491 16 G HA2 0.555 4.515 3.960 -0.000 0.000 0.327 16 G HA3 0.555 4.515 3.960 -0.000 0.000 0.327 16 G C -0.420 174.444 174.900 -0.060 0.000 1.189 16 G CA -0.494 44.490 45.100 -0.193 0.000 0.956 16 G HN 0.643 nan 8.290 nan 0.000 0.491 17 S N -0.607 115.075 115.700 -0.030 0.000 2.578 17 S HA 0.384 4.854 4.470 -0.000 0.000 0.283 17 S C -0.462 174.211 174.600 0.122 0.000 1.195 17 S CA -0.447 57.807 58.200 0.089 0.000 1.050 17 S CB 1.272 64.607 63.200 0.226 0.000 1.012 17 S HN 0.435 nan 8.310 nan 0.000 0.511 18 F N 3.968 123.901 119.950 -0.030 0.000 2.593 18 F HA -0.002 4.524 4.527 -0.000 0.000 0.393 18 F C 0.744 176.554 175.800 0.017 0.000 1.037 18 F CA -0.101 57.893 58.000 -0.009 0.000 1.195 18 F CB -0.763 38.236 39.000 -0.002 0.000 1.034 18 F HN 0.654 nan 8.300 nan 0.000 0.552 19 N N 2.796 121.314 118.700 -0.303 0.000 2.725 19 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 19 N C 0.087 175.539 175.510 -0.096 0.000 1.031 19 N CA 0.966 53.869 53.050 -0.245 0.000 0.720 19 N CB -1.436 36.850 38.487 -0.334 0.000 0.930 19 N HN 0.849 nan 8.380 nan 0.000 0.543 20 G N -0.972 107.792 108.800 -0.061 0.000 3.356 20 G HA2 0.686 4.646 3.960 -0.000 0.000 0.178 20 G HA3 0.686 4.646 3.960 -0.000 0.000 0.178 20 G C 0.921 175.748 174.900 -0.121 0.000 1.130 20 G CA 0.214 45.273 45.100 -0.069 0.000 0.800 20 G HN 0.328 nan 8.290 nan 0.000 0.669 21 A N -0.416 122.249 122.820 -0.259 0.000 1.892 21 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 21 A C 1.429 178.889 177.584 -0.207 0.000 1.188 21 A CA 1.719 53.533 52.037 -0.371 0.000 0.631 21 A CB -0.602 17.942 19.000 -0.761 0.000 0.822 21 A HN 0.418 nan 8.150 nan 0.000 0.447 22 F N -0.638 119.310 119.950 -0.005 0.000 2.837 22 F HA 0.535 5.062 4.527 -0.000 0.000 0.298 22 F C 1.858 177.638 175.800 -0.033 0.000 1.161 22 F CA -0.824 57.157 58.000 -0.032 0.000 1.353 22 F CB -1.020 37.915 39.000 -0.107 0.000 0.951 22 F HN 0.228 nan 8.300 nan 0.000 0.508 23 A N 0.615 123.488 122.820 0.087 0.000 1.908 23 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 23 A C 1.823 179.424 177.584 0.028 0.000 1.181 23 A CA 1.731 53.778 52.037 0.017 0.000 0.627 23 A CB -0.343 18.637 19.000 -0.033 0.000 0.818 23 A HN 0.398 nan 8.150 nan 0.000 0.445 24 N N -0.436 118.296 118.700 0.055 0.000 2.275 24 N HA 0.071 4.811 4.740 -0.000 0.000 0.236 24 N C -0.844 174.700 175.510 0.057 0.000 1.154 24 N CA 0.122 53.199 53.050 0.046 0.000 0.866 24 N CB 0.770 39.280 38.487 0.037 0.000 1.093 24 N HN 0.175 nan 8.380 nan 0.000 0.515 25 T N 2.932 117.523 114.554 0.063 0.000 2.753 25 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 25 T C -2.497 172.155 174.700 -0.080 0.000 0.981 25 T CA -1.292 60.811 62.100 0.006 0.000 0.956 25 T CB 1.677 70.535 68.868 -0.018 0.000 0.936 25 T HN -0.048 nan 8.240 nan 0.000 0.463 26 P HA 0.062 nan 4.420 nan 0.000 0.261 26 P C 0.713 177.882 177.300 -0.220 0.000 1.173 26 P CA -0.007 63.033 63.100 -0.100 0.000 0.760 26 P CB 0.440 32.096 31.700 -0.074 0.000 0.783 27 A N 4.629 127.376 122.820 -0.121 0.000 1.940 27 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 27 A C 1.959 179.438 177.584 -0.176 0.000 1.190 27 A CA 2.118 54.064 52.037 -0.152 0.000 0.647 27 A CB -1.630 17.332 19.000 -0.062 0.000 0.821 27 A HN 0.801 nan 8.150 nan 0.000 0.457 28 H N -1.194 117.821 119.070 -0.091 0.000 2.457 28 H HA 0.009 4.565 4.556 -0.000 0.000 0.294 28 H C 1.577 176.869 175.328 -0.059 0.000 1.064 28 H CA 1.289 57.296 56.048 -0.069 0.000 1.330 28 H CB -0.411 29.329 29.762 -0.037 0.000 1.395 28 H HN 0.652 nan 8.280 nan 0.000 0.541 29 E N 0.959 120.770 120.200 -0.648 0.000 2.077 29 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 29 E C 2.564 179.049 176.600 -0.191 0.000 0.989 29 E CA 1.114 57.326 56.400 -0.313 0.000 0.800 29 E CB 0.090 29.660 29.700 -0.217 0.000 0.746 29 E HN 0.452 nan 8.360 nan 0.000 0.452 30 L N 0.052 120.996 121.223 -0.466 0.000 2.093 30 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 30 L C 2.568 179.281 176.870 -0.261 0.000 1.085 30 L CA 1.142 55.630 54.840 -0.586 0.000 0.755 30 L CB -0.561 41.066 42.059 -0.721 0.000 0.904 30 L HN 0.200 nan 8.230 nan 0.000 0.435 31 G N -0.424 108.272 108.800 -0.174 0.000 2.422 31 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 31 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 31 G C 1.786 176.665 174.900 -0.035 0.000 1.140 31 G CA 0.714 45.762 45.100 -0.087 0.000 0.775 31 G HN 0.442 nan 8.290 nan 0.000 0.545 32 A N 0.335 123.150 122.820 -0.009 0.000 1.933 32 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 32 A C 2.502 180.109 177.584 0.038 0.000 1.175 32 A CA 2.341 54.398 52.037 0.033 0.000 0.628 32 A CB -0.732 18.305 19.000 0.063 0.000 0.814 32 A HN 0.274 nan 8.150 nan 0.000 0.444 33 T N -0.208 114.381 114.554 0.060 0.000 2.857 33 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 33 T C 2.007 176.731 174.700 0.041 0.000 1.048 33 T CA 1.643 63.794 62.100 0.085 0.000 1.139 33 T CB -0.520 68.483 68.868 0.225 0.000 0.874 33 T HN 0.566 nan 8.240 nan 0.000 0.455 34 V N 0.226 120.144 119.914 0.008 0.000 2.427 34 V HA -0.033 4.087 4.120 -0.000 0.000 0.248 34 V C 2.205 178.305 176.094 0.009 0.000 1.051 34 V CA 1.273 63.575 62.300 0.003 0.000 1.048 34 V CB -1.024 30.787 31.823 -0.020 0.000 0.666 34 V HN 0.448 nan 8.190 nan 0.000 0.456 35 I N 0.895 121.466 120.570 0.002 0.000 2.202 35 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 35 I C 2.842 178.966 176.117 0.012 0.000 1.091 35 I CA 1.853 63.154 61.300 0.002 0.000 1.368 35 I CB -0.538 37.460 38.000 -0.003 0.000 1.058 35 I HN 0.278 nan 8.210 nan 0.000 0.410 36 S N 0.511 116.221 115.700 0.017 0.000 2.399 36 S HA -0.142 4.327 4.470 -0.000 0.000 0.231 36 S C 2.114 176.727 174.600 0.023 0.000 1.022 36 S CA 1.389 59.600 58.200 0.019 0.000 0.983 36 S CB -0.209 63.002 63.200 0.020 0.000 0.803 36 S HN 0.548 nan 8.310 nan 0.000 0.480 37 A N 0.859 123.696 122.820 0.027 0.000 1.975 37 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 37 A C 2.327 179.939 177.584 0.045 0.000 1.170 37 A CA 1.145 53.202 52.037 0.034 0.000 0.656 37 A CB -0.627 18.394 19.000 0.035 0.000 0.821 37 A HN 0.481 nan 8.150 nan 0.000 0.449 38 V N -1.730 118.210 119.914 0.043 0.000 2.323 38 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 38 V C 2.248 178.365 176.094 0.038 0.000 1.041 38 V CA 1.628 63.958 62.300 0.050 0.000 1.025 38 V CB -1.130 30.716 31.823 0.038 0.000 0.656 38 V HN 0.402 nan 8.190 nan 0.000 0.451 39 L N 0.211 121.450 121.223 0.026 0.000 1.989 39 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 39 L C 2.953 179.837 176.870 0.024 0.000 1.071 39 L CA 2.497 57.349 54.840 0.021 0.000 0.749 39 L CB -0.808 41.260 42.059 0.016 0.000 0.890 39 L HN 0.370 nan 8.230 nan 0.000 0.431 40 E N -0.243 119.972 120.200 0.025 0.000 2.118 40 E HA -0.224 4.125 4.350 -0.000 0.000 0.195 40 E C 2.349 178.968 176.600 0.032 0.000 0.992 40 E CA 1.035 57.450 56.400 0.025 0.000 0.804 40 E CB -0.011 29.703 29.700 0.023 0.000 0.741 40 E HN 0.388 nan 8.360 nan 0.000 0.458 41 R N -0.153 120.373 120.500 0.043 0.000 2.115 41 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 41 R C 1.786 178.115 176.300 0.048 0.000 1.100 41 R CA 0.988 57.122 56.100 0.057 0.000 0.980 41 R CB 0.123 30.477 30.300 0.091 0.000 0.875 41 R HN 0.025 nan 8.270 nan 0.000 0.445 42 A N 0.108 122.950 122.820 0.037 0.000 2.345 42 A HA 0.256 4.576 4.320 -0.000 0.000 0.225 42 A C 1.155 178.752 177.584 0.020 0.000 1.243 42 A CA 0.356 52.408 52.037 0.026 0.000 0.875 42 A CB 0.051 19.064 19.000 0.021 0.000 0.929 42 A HN 0.344 nan 8.150 nan 0.000 0.502 43 G N -0.166 108.647 108.800 0.021 0.000 2.422 43 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.301 43 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.301 43 G C 0.074 174.982 174.900 0.014 0.000 0.981 43 G CA 0.695 45.805 45.100 0.017 0.000 0.994 43 G HN 0.745 nan 8.290 nan 0.000 0.514 44 V N 0.286 120.208 119.914 0.014 0.000 2.435 44 V HA 0.735 4.854 4.120 -0.000 0.000 0.290 44 V C 0.858 176.958 176.094 0.011 0.000 1.030 44 V CA -0.529 61.778 62.300 0.012 0.000 0.881 44 V CB 1.534 33.363 31.823 0.011 0.000 0.983 44 V HN 0.916 nan 8.190 nan 0.000 0.445 45 A N 3.791 126.617 122.820 0.010 0.000 2.425 45 A HA 0.588 4.908 4.320 -0.000 0.000 0.249 45 A C 1.567 179.157 177.584 0.009 0.000 1.084 45 A CA 0.360 52.403 52.037 0.010 0.000 0.781 45 A CB 0.487 19.492 19.000 0.009 0.000 1.019 45 A HN 1.382 nan 8.150 nan 0.000 0.490 46 A N 2.374 125.200 122.820 0.010 0.000 2.032 46 A HA 0.000 4.320 4.320 -0.000 0.000 0.221 46 A C 2.061 179.651 177.584 0.010 0.000 1.165 46 A CA 2.174 54.217 52.037 0.010 0.000 0.645 46 A CB -0.950 18.056 19.000 0.010 0.000 0.807 46 A HN 1.468 nan 8.150 nan 0.000 0.453 47 G N -0.781 108.025 108.800 0.009 0.000 2.679 47 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 47 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 47 G C 1.149 176.055 174.900 0.010 0.000 1.137 47 G CA 0.664 45.770 45.100 0.010 0.000 0.787 47 G HN 0.710 nan 8.290 nan 0.000 0.534 48 E N -0.184 120.021 120.200 0.009 0.000 2.478 48 E HA 0.080 4.429 4.350 -0.000 0.000 0.194 48 E C 0.067 176.673 176.600 0.010 0.000 1.045 48 E CA -0.240 56.165 56.400 0.009 0.000 0.868 48 E CB 0.669 30.374 29.700 0.009 0.000 0.885 48 E HN 0.170 nan 8.360 nan 0.000 0.505 49 V N 2.925 122.845 119.914 0.010 0.000 2.405 49 V HA -0.021 4.099 4.120 -0.000 0.000 0.264 49 V C 0.821 176.924 176.094 0.015 0.000 1.048 49 V CA 0.203 62.509 62.300 0.010 0.000 0.966 49 V CB 0.600 32.428 31.823 0.007 0.000 1.015 49 V HN 0.191 nan 8.190 nan 0.000 0.477 50 N N 3.587 122.297 118.700 0.018 0.000 2.080 50 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 50 N C 0.637 176.170 175.510 0.038 0.000 1.036 50 N CA 1.028 54.094 53.050 0.027 0.000 0.846 50 N CB 0.313 38.817 38.487 0.029 0.000 1.015 50 N HN 0.805 nan 8.380 nan 0.000 0.423 51 E N -0.484 119.738 120.200 0.037 0.000 2.390 51 E HA 0.400 4.750 4.350 -0.000 0.000 0.277 51 E C -1.885 174.716 176.600 0.001 0.000 0.939 51 E CA -0.605 55.826 56.400 0.051 0.000 0.769 51 E CB 2.001 31.768 29.700 0.112 0.000 1.251 51 E HN -0.261 nan 8.360 nan 0.000 0.450 52 V N 4.329 124.228 119.914 -0.026 0.000 2.378 52 V HA 0.421 4.540 4.120 -0.000 0.000 0.288 52 V C -0.440 175.503 176.094 -0.251 0.000 1.016 52 V CA -0.547 61.693 62.300 -0.099 0.000 0.840 52 V CB 0.994 32.778 31.823 -0.065 0.000 0.994 52 V HN 0.489 nan 8.190 nan 0.000 0.431 53 I N 6.356 126.716 120.570 -0.351 0.000 2.354 53 I HA 0.501 4.671 4.170 -0.000 0.000 0.286 53 I C -0.563 175.289 176.117 -0.442 0.000 1.007 53 I CA -0.168 60.741 61.300 -0.652 0.000 1.167 53 I CB 1.150 38.692 38.000 -0.763 0.000 1.320 53 I HN 0.332 nan 8.210 nan 0.000 0.458 54 L N 5.494 126.478 121.223 -0.397 0.000 2.333 54 L HA 0.673 5.013 4.340 -0.000 0.000 0.280 54 L C 0.684 177.418 176.870 -0.226 0.000 1.004 54 L CA -0.646 54.048 54.840 -0.244 0.000 0.820 54 L CB 1.905 43.870 42.059 -0.156 0.000 1.247 54 L HN 0.686 nan 8.230 nan 0.000 0.416 55 G N 1.775 110.470 108.800 -0.175 0.000 2.503 55 G HA2 0.477 4.437 3.960 -0.000 0.000 0.257 55 G HA3 0.477 4.437 3.960 -0.000 0.000 0.257 55 G C -0.977 173.872 174.900 -0.086 0.000 1.214 55 G CA -0.065 44.962 45.100 -0.122 0.000 0.839 55 G HN 0.604 nan 8.290 nan 0.000 0.559 56 Q N 0.507 120.272 119.800 -0.058 0.000 2.430 56 Q HA 0.234 4.574 4.340 -0.000 0.000 0.253 56 Q C -0.304 175.677 176.000 -0.031 0.000 0.945 56 Q CA -0.663 55.112 55.803 -0.046 0.000 0.964 56 Q CB 1.942 30.658 28.738 -0.037 0.000 1.460 56 Q HN 0.329 nan 8.270 nan 0.000 0.428 57 V N 3.469 123.360 119.914 -0.038 0.000 3.125 57 V HA 0.109 4.229 4.120 -0.000 0.000 0.249 57 V C 0.751 176.830 176.094 -0.026 0.000 1.113 57 V CA 0.599 62.879 62.300 -0.032 0.000 1.106 57 V CB 0.210 32.004 31.823 -0.049 0.000 0.768 57 V HN 0.657 nan 8.190 nan 0.000 0.468 58 L N 2.094 123.302 121.223 -0.025 0.000 2.784 58 L HA 0.323 4.663 4.340 -0.000 0.000 0.241 58 L C -1.709 175.162 176.870 0.001 0.000 1.352 58 L CA -0.747 54.085 54.840 -0.013 0.000 0.911 58 L CB 0.991 43.040 42.059 -0.017 0.000 1.227 58 L HN 0.200 nan 8.230 nan 0.000 0.501 59 P HA 0.037 nan 4.420 nan 0.000 0.245 59 P C 0.812 178.124 177.300 0.020 0.000 1.206 59 P CA 0.144 63.252 63.100 0.014 0.000 0.781 59 P CB 0.301 32.007 31.700 0.011 0.000 0.994 60 A N 0.693 123.525 122.820 0.020 0.000 2.598 60 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 60 A C 1.679 179.282 177.584 0.032 0.000 1.032 60 A CA 1.030 53.083 52.037 0.025 0.000 0.760 60 A CB -1.231 17.786 19.000 0.028 0.000 0.946 60 A HN 0.417 nan 8.150 nan 0.000 0.512 61 G N 1.296 110.115 108.800 0.030 0.000 2.267 61 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 61 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 61 G C 0.807 175.725 174.900 0.031 0.000 0.998 61 G CA 0.853 45.973 45.100 0.033 0.000 0.620 61 G HN 0.922 nan 8.290 nan 0.000 0.529 62 E N 0.879 121.097 120.200 0.030 0.000 2.502 62 E HA 0.408 4.758 4.350 -0.000 0.000 0.194 62 E C 1.304 177.901 176.600 -0.005 0.000 1.062 62 E CA 0.949 57.370 56.400 0.035 0.000 0.867 62 E CB -0.222 29.511 29.700 0.054 0.000 0.888 62 E HN 1.707 nan 8.360 nan 0.000 0.510 63 G N 0.892 109.686 108.800 -0.009 0.000 2.663 63 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 63 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 63 G C -0.817 174.063 174.900 -0.033 0.000 1.288 63 G CA -0.652 44.431 45.100 -0.028 0.000 0.836 63 G HN 0.241 nan 8.290 nan 0.000 0.584 64 Q N 0.260 120.042 119.800 -0.031 0.000 2.269 64 Q HA 0.167 4.507 4.340 -0.000 0.000 0.300 64 Q C 1.133 177.115 176.000 -0.031 0.000 1.070 64 Q CA 0.955 56.745 55.803 -0.021 0.000 0.957 64 Q CB 0.145 28.873 28.738 -0.018 0.000 1.131 64 Q HN 1.041 nan 8.270 nan 0.000 0.377 65 N N 3.577 122.271 118.700 -0.010 0.000 2.629 65 N HA -0.167 4.573 4.740 -0.000 0.000 0.278 65 N C -2.348 173.145 175.510 -0.029 0.000 1.102 65 N CA 0.118 53.169 53.050 0.002 0.000 0.759 65 N CB -0.133 38.368 38.487 0.023 0.000 0.911 65 N HN 0.403 nan 8.380 nan 0.000 0.553 66 P HA -0.097 nan 4.420 nan 0.000 0.222 66 P C 1.086 178.366 177.300 -0.034 0.000 1.142 66 P CA 1.706 64.764 63.100 -0.070 0.000 0.788 66 P CB 0.015 31.705 31.700 -0.016 0.000 0.767 67 A N -0.040 122.767 122.820 -0.022 0.000 1.898 67 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 67 A C 2.404 179.975 177.584 -0.021 0.000 1.181 67 A CA 1.754 53.772 52.037 -0.032 0.000 0.620 67 A CB -1.044 17.922 19.000 -0.057 0.000 0.819 67 A HN 0.022 nan 8.150 nan 0.000 0.442 68 R N 0.032 120.527 120.500 -0.009 0.000 2.091 68 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 68 R C 2.273 178.556 176.300 -0.027 0.000 1.136 68 R CA 2.193 58.289 56.100 -0.007 0.000 0.959 68 R CB -0.554 29.747 30.300 0.002 0.000 0.856 68 R HN 0.693 nan 8.270 nan 0.000 0.437 69 Q N -0.652 119.102 119.800 -0.077 0.000 2.096 69 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 69 Q C 2.147 178.152 176.000 0.007 0.000 0.982 69 Q CA 1.650 57.363 55.803 -0.149 0.000 0.850 69 Q CB -0.238 28.203 28.738 -0.495 0.000 0.901 69 Q HN 0.492 nan 8.270 nan 0.000 0.422 70 A N 1.308 124.171 122.820 0.073 0.000 1.865 70 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 70 A C 2.332 179.951 177.584 0.058 0.000 1.191 70 A CA 1.840 53.944 52.037 0.113 0.000 0.623 70 A CB -0.932 18.103 19.000 0.058 0.000 0.826 70 A HN 0.417 nan 8.150 nan 0.000 0.444 71 A N -1.048 121.786 122.820 0.025 0.000 1.902 71 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 71 A C 2.200 179.796 177.584 0.021 0.000 1.181 71 A CA 2.015 54.061 52.037 0.015 0.000 0.623 71 A CB -0.487 18.516 19.000 0.005 0.000 0.818 71 A HN 0.443 nan 8.150 nan 0.000 0.443 72 M N -0.537 119.076 119.600 0.021 0.000 2.175 72 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 72 M C 2.086 178.405 176.300 0.032 0.000 1.063 72 M CA 1.874 57.186 55.300 0.020 0.000 1.119 72 M CB -1.024 31.583 32.600 0.011 0.000 1.377 72 M HN 0.573 nan 8.290 nan 0.000 0.415 73 K N 0.435 120.867 120.400 0.053 0.000 2.211 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 73 K C 1.517 178.143 176.600 0.045 0.000 1.050 73 K CA 1.171 57.496 56.287 0.064 0.000 0.945 73 K CB 0.064 32.633 32.500 0.114 0.000 0.732 73 K HN 0.221 nan 8.250 nan 0.000 0.451 74 A N 0.181 123.025 122.820 0.039 0.000 2.278 74 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 74 A C 1.152 178.748 177.584 0.019 0.000 1.213 74 A CA 0.484 52.537 52.037 0.027 0.000 0.840 74 A CB -0.433 18.582 19.000 0.024 0.000 0.866 74 A HN 0.494 nan 8.150 nan 0.000 0.489 75 G N -0.837 107.975 108.800 0.020 0.000 2.179 75 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 75 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 75 G C 0.205 175.113 174.900 0.013 0.000 1.010 75 G CA 0.231 45.340 45.100 0.015 0.000 0.736 75 G HN 0.808 nan 8.290 nan 0.000 0.513 76 V N 2.618 122.541 119.914 0.014 0.000 2.529 76 V HA 0.279 4.399 4.120 -0.000 0.000 0.292 76 V C -0.460 175.642 176.094 0.013 0.000 1.028 76 V CA -0.674 61.633 62.300 0.012 0.000 1.074 76 V CB 0.752 32.581 31.823 0.011 0.000 0.958 76 V HN 0.342 nan 8.190 nan 0.000 0.481 77 P HA 0.048 nan 4.420 nan 0.000 0.273 77 P C 0.607 177.914 177.300 0.012 0.000 1.250 77 P CA -0.357 62.749 63.100 0.011 0.000 0.793 77 P CB 0.521 32.227 31.700 0.010 0.000 1.011 78 Q N 0.046 119.852 119.800 0.011 0.000 2.226 78 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 78 Q C 1.768 177.776 176.000 0.013 0.000 0.975 78 Q CA 1.616 57.425 55.803 0.011 0.000 0.866 78 Q CB -0.455 28.288 28.738 0.008 0.000 0.915 78 Q HN 0.520 nan 8.270 nan 0.000 0.440 79 E N 1.214 121.422 120.200 0.013 0.000 2.110 79 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 79 E C 0.473 177.085 176.600 0.019 0.000 0.988 79 E CA 0.743 57.151 56.400 0.014 0.000 0.804 79 E CB -0.056 29.652 29.700 0.012 0.000 0.745 79 E HN 0.511 nan 8.360 nan 0.000 0.458 80 A N 0.290 123.123 122.820 0.021 0.000 2.346 80 A HA 0.286 4.606 4.320 -0.000 0.000 0.255 80 A C 0.345 177.953 177.584 0.039 0.000 1.113 80 A CA 0.313 52.368 52.037 0.029 0.000 0.798 80 A CB 0.301 19.316 19.000 0.024 0.000 1.073 80 A HN 0.341 nan 8.150 nan 0.000 0.502 81 T N -2.477 112.113 114.554 0.059 0.000 2.924 81 T HA 0.790 5.140 4.350 -0.000 0.000 0.291 81 T C -0.552 174.216 174.700 0.114 0.000 1.045 81 T CA -0.068 62.086 62.100 0.091 0.000 1.015 81 T CB 1.804 70.739 68.868 0.113 0.000 1.103 81 T HN 1.950 nan 8.240 nan 0.000 0.496 82 A N 2.028 124.938 122.820 0.150 0.000 2.488 82 A HA 0.755 5.075 4.320 -0.000 0.000 0.298 82 A C -1.445 176.284 177.584 0.242 0.000 1.044 82 A CA -1.059 51.048 52.037 0.117 0.000 0.693 82 A CB 1.328 20.349 19.000 0.035 0.000 1.272 82 A HN 1.022 nan 8.150 nan 0.000 0.402 83 W N 1.682 122.971 121.300 -0.018 0.000 3.107 83 W HA 0.740 5.400 4.660 -0.000 0.000 0.331 83 W C -0.151 176.356 176.519 -0.020 0.000 1.204 83 W CA -0.964 56.370 57.345 -0.019 0.000 1.184 83 W CB 0.890 30.339 29.460 -0.018 0.000 1.421 83 W HN 1.082 nan 8.180 nan 0.000 0.544 84 G N 1.367 110.246 108.800 0.131 0.000 2.547 84 G HA2 0.729 4.689 3.960 -0.000 0.000 0.291 84 G HA3 0.729 4.689 3.960 -0.000 0.000 0.291 84 G C -0.859 174.124 174.900 0.139 0.000 1.211 84 G CA -0.666 44.435 45.100 0.001 0.000 0.950 84 G HN 0.669 nan 8.290 nan 0.000 0.504 85 M N -1.464 118.149 119.600 0.021 0.000 3.008 85 M HA 0.633 5.113 4.480 -0.000 0.000 0.271 85 M C -1.442 174.881 176.300 0.039 0.000 1.265 85 M CA -1.093 54.273 55.300 0.110 0.000 0.817 85 M CB 2.116 34.810 32.600 0.156 0.000 1.638 85 M HN 0.344 nan 8.290 nan 0.000 0.479 86 N N 0.491 119.226 118.700 0.058 0.000 2.664 86 N HA 0.272 5.012 4.740 -0.000 0.000 0.268 86 N C -1.911 173.626 175.510 0.046 0.000 1.222 86 N CA -0.050 53.021 53.050 0.034 0.000 0.805 86 N CB 1.589 40.094 38.487 0.030 0.000 1.399 86 N HN 0.887 nan 8.380 nan 0.000 0.547 87 Q N 4.703 124.527 119.800 0.040 0.000 2.465 87 Q HA 0.335 4.675 4.340 -0.000 0.000 0.361 87 Q C 0.758 176.786 176.000 0.047 0.000 0.957 87 Q CA -0.283 55.552 55.803 0.054 0.000 1.065 87 Q CB -0.011 28.767 28.738 0.067 0.000 1.274 87 Q HN 0.731 nan 8.270 nan 0.000 0.421 88 L N -0.925 120.316 121.223 0.030 0.000 4.677 88 L HA -0.456 3.884 4.340 -0.000 0.000 0.053 88 L C 1.383 178.262 176.870 0.014 0.000 3.241 88 L CA 1.835 56.683 54.840 0.014 0.000 1.515 88 L CB -1.359 40.717 42.059 0.029 0.000 2.946 88 L HN 0.457 nan 8.230 nan 0.000 0.845 89 A N -0.320 122.527 122.820 0.045 0.000 2.218 89 A HA 0.304 4.623 4.320 -0.000 0.000 0.209 89 A C 1.750 179.385 177.584 0.084 0.000 1.168 89 A CA 1.058 53.136 52.037 0.068 0.000 0.804 89 A CB -0.471 18.629 19.000 0.167 0.000 0.834 89 A HN 0.784 nan 8.150 nan 0.000 0.482 90 G N -0.860 107.984 108.800 0.073 0.000 3.088 90 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 90 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 90 G C 1.270 176.192 174.900 0.036 0.000 1.173 90 G CA 0.799 45.940 45.100 0.068 0.000 0.779 90 G HN 0.398 nan 8.290 nan 0.000 0.540 91 S N 0.804 116.515 115.700 0.017 0.000 2.348 91 S HA -0.095 4.374 4.470 -0.000 0.000 0.221 91 S C 2.542 177.117 174.600 -0.042 0.000 1.033 91 S CA 1.329 59.521 58.200 -0.013 0.000 1.010 91 S CB -0.468 62.718 63.200 -0.024 0.000 0.891 91 S HN 0.478 nan 8.310 nan 0.000 0.442 92 G N 0.780 109.559 108.800 -0.035 0.000 2.443 92 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.219 92 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.219 92 G C 1.315 176.186 174.900 -0.048 0.000 1.131 92 G CA 0.642 45.713 45.100 -0.049 0.000 0.775 92 G HN 0.408 nan 8.290 nan 0.000 0.547 93 L N -0.074 121.134 121.223 -0.025 0.000 2.357 93 L HA 0.425 4.765 4.340 -0.000 0.000 0.211 93 L C 2.428 179.255 176.870 -0.072 0.000 1.075 93 L CA 0.864 55.688 54.840 -0.026 0.000 0.830 93 L CB -0.280 41.792 42.059 0.021 0.000 0.996 93 L HN 0.109 nan 8.230 nan 0.000 0.467 94 R N 0.569 121.027 120.500 -0.070 0.000 2.152 94 R HA 0.012 4.351 4.340 -0.000 0.000 0.232 94 R C 2.008 178.187 176.300 -0.201 0.000 1.117 94 R CA 1.493 57.508 56.100 -0.141 0.000 0.981 94 R CB -0.747 29.520 30.300 -0.055 0.000 0.870 94 R HN 0.444 nan 8.270 nan 0.000 0.451 95 A N -0.380 122.337 122.820 -0.172 0.000 1.930 95 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 95 A C 2.205 179.662 177.584 -0.211 0.000 1.175 95 A CA 1.522 53.425 52.037 -0.224 0.000 0.627 95 A CB -0.513 18.340 19.000 -0.244 0.000 0.815 95 A HN 0.162 nan 8.150 nan 0.000 0.443 96 V N -0.009 119.800 119.914 -0.176 0.000 2.407 96 V HA -0.256 3.863 4.120 -0.000 0.000 0.248 96 V C 2.997 178.961 176.094 -0.216 0.000 1.055 96 V CA 1.879 64.085 62.300 -0.157 0.000 1.049 96 V CB -1.374 30.384 31.823 -0.108 0.000 0.662 96 V HN 0.601 nan 8.190 nan 0.000 0.455 97 A N 0.086 122.701 122.820 -0.341 0.000 1.877 97 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 97 A C 2.226 179.539 177.584 -0.452 0.000 1.186 97 A CA 1.816 53.492 52.037 -0.601 0.000 0.620 97 A CB -0.559 17.711 19.000 -1.218 0.000 0.822 97 A HN 0.490 nan 8.150 nan 0.000 0.443 98 L N -0.590 120.439 121.223 -0.324 0.000 2.046 98 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 98 L C 2.829 179.673 176.870 -0.044 0.000 1.077 98 L CA 1.199 55.965 54.840 -0.123 0.000 0.747 98 L CB -0.765 41.306 42.059 0.020 0.000 0.896 98 L HN 0.484 nan 8.230 nan 0.000 0.432 99 G N -0.565 108.184 108.800 -0.085 0.000 2.408 99 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 99 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 99 G C 1.616 176.488 174.900 -0.046 0.000 1.150 99 G CA 0.643 45.713 45.100 -0.050 0.000 0.776 99 G HN 0.194 nan 8.290 nan 0.000 0.542 100 M N 0.509 120.058 119.600 -0.086 0.000 2.108 100 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 100 M C 2.351 178.629 176.300 -0.036 0.000 1.066 100 M CA 1.717 56.977 55.300 -0.067 0.000 1.107 100 M CB -0.687 31.850 32.600 -0.105 0.000 1.356 100 M HN 0.331 nan 8.290 nan 0.000 0.406 101 Q N -0.456 119.315 119.800 -0.047 0.000 2.230 101 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 101 Q C 2.009 178.023 176.000 0.024 0.000 0.963 101 Q CA 1.075 56.879 55.803 0.002 0.000 0.866 101 Q CB -0.023 28.717 28.738 0.003 0.000 0.931 101 Q HN 0.553 nan 8.270 nan 0.000 0.452 102 Q N 0.270 120.087 119.800 0.029 0.000 2.124 102 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 102 Q C 1.935 177.952 176.000 0.029 0.000 0.977 102 Q CA 1.236 57.065 55.803 0.043 0.000 0.850 102 Q CB -0.037 28.740 28.738 0.065 0.000 0.901 102 Q HN 0.496 nan 8.270 nan 0.000 0.429 103 I N -0.200 120.381 120.570 0.019 0.000 2.703 103 I HA -0.060 4.110 4.170 -0.000 0.000 0.259 103 I C 2.125 178.252 176.117 0.018 0.000 1.151 103 I CA 0.680 61.990 61.300 0.016 0.000 1.470 103 I CB -0.264 37.742 38.000 0.009 0.000 1.112 103 I HN -0.018 nan 8.210 nan 0.000 0.437 104 A N 0.885 123.718 122.820 0.021 0.000 2.014 104 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 104 A C 2.284 179.884 177.584 0.027 0.000 1.163 104 A CA 1.867 53.920 52.037 0.026 0.000 0.652 104 A CB -0.897 18.125 19.000 0.036 0.000 0.808 104 A HN 0.485 nan 8.150 nan 0.000 0.449 105 T N -4.246 110.324 114.554 0.027 0.000 3.129 105 T HA 0.384 4.734 4.350 -0.000 0.000 0.251 105 T C 1.307 176.018 174.700 0.019 0.000 1.117 105 T CA 0.956 63.071 62.100 0.024 0.000 1.034 105 T CB -0.079 68.804 68.868 0.026 0.000 0.968 105 T HN 1.608 nan 8.240 nan 0.000 0.526 106 G N 1.783 110.594 108.800 0.018 0.000 2.198 106 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 106 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 106 G C 0.294 175.202 174.900 0.015 0.000 1.042 106 G CA 0.315 45.424 45.100 0.015 0.000 0.791 106 G HN 0.584 nan 8.290 nan 0.000 0.502 107 D N -0.380 120.030 120.400 0.017 0.000 2.392 107 D HA 0.416 5.056 4.640 -0.000 0.000 0.206 107 D C 1.237 177.551 176.300 0.023 0.000 1.046 107 D CA 1.080 55.090 54.000 0.017 0.000 0.865 107 D CB 0.752 41.562 40.800 0.016 0.000 0.969 107 D HN 0.836 nan 8.370 nan 0.000 0.509 108 A N -0.178 122.658 122.820 0.026 0.000 2.556 108 A HA 0.534 4.854 4.320 -0.000 0.000 0.294 108 A C 0.403 177.999 177.584 0.020 0.000 1.091 108 A CA -0.440 51.613 52.037 0.026 0.000 0.704 108 A CB 1.897 20.920 19.000 0.038 0.000 1.300 108 A HN -0.115 nan 8.150 nan 0.000 0.406 109 S N -0.148 115.562 115.700 0.017 0.000 2.460 109 S HA 0.346 4.816 4.470 -0.000 0.000 0.226 109 S C 0.324 174.930 174.600 0.010 0.000 1.057 109 S CA 0.798 59.005 58.200 0.013 0.000 0.948 109 S CB -0.056 63.151 63.200 0.012 0.000 0.822 109 S HN 0.559 nan 8.310 nan 0.000 0.512 110 I N 2.029 122.605 120.570 0.011 0.000 2.512 110 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 110 I C -1.480 174.640 176.117 0.005 0.000 1.069 110 I CA -0.415 60.888 61.300 0.006 0.000 1.056 110 I CB 2.062 40.066 38.000 0.006 0.000 1.229 110 I HN 0.060 nan 8.210 nan 0.000 0.429 111 I N 6.516 127.084 120.570 -0.004 0.000 2.646 111 I HA 0.477 4.647 4.170 -0.000 0.000 0.299 111 I C -0.367 175.735 176.117 -0.026 0.000 1.036 111 I CA -0.945 60.347 61.300 -0.013 0.000 1.074 111 I CB 2.232 40.220 38.000 -0.019 0.000 1.258 111 I HN 0.099 nan 8.210 nan 0.000 0.430 112 V N 4.431 124.322 119.914 -0.039 0.000 2.378 112 V HA 0.753 4.873 4.120 -0.000 0.000 0.288 112 V C -0.004 176.039 176.094 -0.085 0.000 1.016 112 V CA -0.459 61.812 62.300 -0.048 0.000 0.840 112 V CB 1.557 33.360 31.823 -0.034 0.000 0.994 112 V HN 0.888 nan 8.190 nan 0.000 0.431 113 A N 3.844 126.610 122.820 -0.090 0.000 2.359 113 A HA 0.998 5.318 4.320 -0.000 0.000 0.303 113 A C 0.084 177.603 177.584 -0.109 0.000 1.066 113 A CA 0.215 52.173 52.037 -0.133 0.000 0.730 113 A CB 1.885 20.796 19.000 -0.147 0.000 1.211 113 A HN 1.127 nan 8.150 nan 0.000 0.439 114 G N 0.269 108.994 108.800 -0.125 0.000 2.726 114 G HA2 0.768 4.728 3.960 -0.000 0.000 0.198 114 G HA3 0.768 4.728 3.960 -0.000 0.000 0.198 114 G C -0.210 174.626 174.900 -0.107 0.000 1.195 114 G CA 0.167 45.211 45.100 -0.093 0.000 0.951 114 G HN 1.680 nan 8.290 nan 0.000 0.532 115 G N -0.573 108.176 108.800 -0.084 0.000 2.690 115 G HA2 0.714 4.673 3.960 -0.000 0.000 0.293 115 G HA3 0.714 4.673 3.960 -0.000 0.000 0.293 115 G C -0.674 174.176 174.900 -0.083 0.000 1.399 115 G CA -0.381 44.667 45.100 -0.087 0.000 0.890 115 G HN 1.124 nan 8.290 nan 0.000 0.485 116 M N -0.354 119.194 119.600 -0.086 0.000 2.572 116 M HA 0.940 5.419 4.480 -0.000 0.000 0.299 116 M C -1.490 174.759 176.300 -0.086 0.000 1.205 116 M CA -1.011 54.232 55.300 -0.095 0.000 0.876 116 M CB 2.943 35.486 32.600 -0.095 0.000 1.728 116 M HN 0.366 nan 8.290 nan 0.000 0.458 117 E N 1.079 121.221 120.200 -0.095 0.000 2.367 117 E HA 0.325 4.675 4.350 -0.000 0.000 0.292 117 E C -1.908 174.653 176.600 -0.064 0.000 0.900 117 E CA 0.008 56.362 56.400 -0.077 0.000 0.807 117 E CB 2.052 31.699 29.700 -0.088 0.000 1.337 117 E HN 0.716 nan 8.360 nan 0.000 0.394 118 S N 5.280 120.955 115.700 -0.040 0.000 2.488 118 S HA 0.301 4.771 4.470 -0.000 0.000 0.310 118 S C 0.806 175.430 174.600 0.040 0.000 1.093 118 S CA -0.375 57.825 58.200 0.000 0.000 1.129 118 S CB 0.178 63.373 63.200 -0.010 0.000 0.989 118 S HN 0.695 nan 8.310 nan 0.000 0.479 119 M N 2.700 122.340 119.600 0.068 0.000 2.349 119 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 119 M C 2.158 178.654 176.300 0.327 0.000 1.076 119 M CA 0.784 56.152 55.300 0.114 0.000 1.126 119 M CB -0.266 32.335 32.600 0.003 0.000 1.392 119 M HN 0.562 nan 8.290 nan 0.000 0.440 120 S N 0.366 116.257 115.700 0.319 0.000 2.399 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 120 S C 1.744 176.400 174.600 0.092 0.000 1.022 120 S CA 1.040 59.350 58.200 0.184 0.000 0.983 120 S CB -0.078 63.149 63.200 0.046 0.000 0.803 120 S HN 0.433 nan 8.310 nan 0.000 0.480 121 M N 0.929 120.584 119.600 0.090 0.000 2.495 121 M HA 0.285 4.765 4.480 -0.000 0.000 0.237 121 M C 0.703 177.047 176.300 0.074 0.000 1.131 121 M CA -0.101 55.237 55.300 0.063 0.000 1.032 121 M CB -1.072 31.555 32.600 0.045 0.000 1.513 121 M HN 0.149 nan 8.290 nan 0.000 0.488 122 A N 3.366 126.242 122.820 0.092 0.000 2.520 122 A HA 0.347 4.666 4.320 -0.000 0.000 0.245 122 A C -1.955 175.679 177.584 0.084 0.000 1.072 122 A CA -0.726 51.355 52.037 0.073 0.000 0.761 122 A CB -0.669 18.369 19.000 0.062 0.000 1.004 122 A HN 0.158 nan 8.150 nan 0.000 0.499 123 P HA 0.379 nan 4.420 nan 0.000 0.279 123 P C -0.716 176.652 177.300 0.113 0.000 1.276 123 P CA -0.303 62.871 63.100 0.124 0.000 0.801 123 P CB 0.527 32.288 31.700 0.101 0.000 1.127 124 H N -1.486 117.621 119.070 0.061 0.000 2.488 124 H HA 0.520 5.076 4.556 0.000 0.000 0.347 124 H C 0.396 175.765 175.328 0.069 0.000 1.174 124 H CA -0.059 56.029 56.048 0.067 0.000 1.307 124 H CB 0.546 30.346 29.762 0.063 0.000 1.517 124 H HN 0.690 nan 8.280 nan 0.000 0.554 125 C N 0.465 119.881 119.300 0.194 0.000 3.332 125 C HA 0.978 5.437 4.460 -0.000 0.000 0.329 125 C C -1.329 173.758 174.990 0.161 0.000 1.434 125 C CA -0.183 58.920 59.018 0.143 0.000 1.314 125 C CB 0.725 28.520 27.740 0.092 0.000 1.664 125 C HN 1.112 nan 8.230 nan 0.000 0.457 126 A N 0.704 123.603 122.820 0.133 0.000 2.583 126 A HA 0.591 4.911 4.320 -0.000 0.000 0.298 126 A C -1.351 176.265 177.584 0.054 0.000 1.055 126 A CA -0.227 51.887 52.037 0.129 0.000 0.714 126 A CB 0.413 19.546 19.000 0.221 0.000 1.277 126 A HN 1.584 nan 8.150 nan 0.000 0.406 127 H N 3.039 122.088 119.070 -0.035 0.000 2.800 127 H HA 0.517 5.073 4.556 -0.000 0.000 0.291 127 H C -0.656 174.595 175.328 -0.128 0.000 1.076 127 H CA 0.346 56.358 56.048 -0.062 0.000 1.452 127 H CB 0.590 30.323 29.762 -0.049 0.000 1.461 127 H HN 0.535 nan 8.280 nan 0.000 0.488 128 L N 5.043 125.929 121.223 -0.562 0.000 3.358 128 L HA 0.259 4.599 4.340 -0.000 0.000 0.301 128 L C 2.111 178.742 176.870 -0.397 0.000 1.276 128 L CA -0.186 54.402 54.840 -0.421 0.000 1.028 128 L CB 0.381 42.276 42.059 -0.274 0.000 1.421 128 L HN 0.467 nan 8.230 nan 0.000 0.604 129 R N 0.968 121.101 120.500 -0.613 0.000 2.062 129 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 129 R C 2.229 178.432 176.300 -0.161 0.000 1.128 129 R CA 1.497 57.403 56.100 -0.323 0.000 0.960 129 R CB -0.222 29.919 30.300 -0.265 0.000 0.855 129 R HN 0.402 nan 8.270 nan 0.000 0.432 130 G N -0.163 108.578 108.800 -0.099 0.000 2.509 130 G HA2 0.119 4.079 3.960 -0.000 0.000 0.218 130 G HA3 0.119 4.079 3.960 -0.000 0.000 0.218 130 G C 0.531 175.396 174.900 -0.058 0.000 1.124 130 G CA 0.639 45.725 45.100 -0.023 0.000 0.776 130 G HN 0.650 nan 8.290 nan 0.000 0.547 131 G N -1.891 106.840 108.800 -0.116 0.000 2.757 131 G HA2 0.041 4.001 3.960 -0.000 0.000 0.638 131 G HA3 0.041 4.001 3.960 -0.000 0.000 0.638 131 G C -0.646 174.182 174.900 -0.120 0.000 1.344 131 G CA -0.395 44.634 45.100 -0.117 0.000 0.855 131 G HN 0.974 nan 8.290 nan 0.000 0.537 132 V N 1.740 121.585 119.914 -0.115 0.000 2.327 132 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 132 V C 1.212 177.294 176.094 -0.021 0.000 1.019 132 V CA -0.551 61.689 62.300 -0.100 0.000 0.814 132 V CB 1.115 32.822 31.823 -0.193 0.000 1.040 132 V HN 0.772 nan 8.190 nan 0.000 0.440 133 K N 2.875 123.269 120.400 -0.009 0.000 2.032 133 K HA 0.004 4.324 4.320 -0.000 0.000 0.209 133 K C 0.567 177.181 176.600 0.023 0.000 1.048 133 K CA 1.701 57.992 56.287 0.006 0.000 0.927 133 K CB 0.099 32.603 32.500 0.005 0.000 0.712 133 K HN 0.774 nan 8.250 nan 0.000 0.441 134 M N -2.777 116.844 119.600 0.035 0.000 2.562 134 M HA 0.446 4.926 4.480 -0.000 0.000 0.281 134 M C -1.113 175.228 176.300 0.068 0.000 1.195 134 M CA 0.082 55.412 55.300 0.049 0.000 0.888 134 M CB 2.486 35.106 32.600 0.035 0.000 1.731 134 M HN 0.263 nan 8.290 nan 0.000 0.493 135 G N 1.870 110.717 108.800 0.079 0.000 2.619 135 G HA2 0.004 3.964 3.960 -0.000 0.000 0.686 135 G HA3 0.004 3.964 3.960 -0.000 0.000 0.686 135 G C -1.804 173.174 174.900 0.130 0.000 1.256 135 G CA -0.580 44.572 45.100 0.087 0.000 0.826 135 G HN 0.930 nan 8.290 nan 0.000 0.619 136 D N -0.101 120.356 120.400 0.094 0.000 2.372 136 D HA 0.614 5.254 4.640 -0.000 0.000 0.243 136 D C 0.682 177.089 176.300 0.178 0.000 1.121 136 D CA 0.894 54.938 54.000 0.073 0.000 0.898 136 D CB 0.671 41.475 40.800 0.007 0.000 1.202 136 D HN 0.656 nan 8.370 nan 0.000 0.428 137 F N -1.900 118.064 119.950 0.024 0.000 2.691 137 F HA 0.635 5.163 4.527 0.000 0.000 0.334 137 F C -0.644 175.177 175.800 0.036 0.000 1.107 137 F CA -1.343 56.675 58.000 0.031 0.000 0.991 137 F CB 1.237 40.257 39.000 0.033 0.000 1.400 137 F HN -0.121 nan 8.300 nan 0.000 0.503 138 K N 2.062 122.582 120.400 0.200 0.000 2.265 138 K HA 0.399 4.719 4.320 -0.000 0.000 0.267 138 K C -0.780 175.947 176.600 0.213 0.000 0.994 138 K CA -0.790 55.553 56.287 0.093 0.000 0.860 138 K CB 1.491 34.066 32.500 0.125 0.000 1.099 138 K HN 0.478 nan 8.250 nan 0.000 0.448 139 M N 3.808 123.459 119.600 0.084 0.000 2.217 139 M HA 0.193 4.673 4.480 -0.000 0.000 0.352 139 M C -0.135 176.309 176.300 0.241 0.000 1.376 139 M CA -0.107 55.315 55.300 0.204 0.000 1.107 139 M CB 0.038 32.714 32.600 0.127 0.000 1.723 139 M HN 0.524 nan 8.290 nan 0.000 0.461 140 I N 2.547 123.246 120.570 0.215 0.000 2.385 140 I HA 0.114 4.284 4.170 -0.000 0.000 0.294 140 I C 0.550 176.661 176.117 -0.011 0.000 0.988 140 I CA -0.424 60.951 61.300 0.125 0.000 1.265 140 I CB 1.194 39.246 38.000 0.087 0.000 1.388 140 I HN 0.471 nan 8.210 nan 0.000 0.480 141 D N 4.200 124.485 120.400 -0.192 0.000 2.344 141 D HA 0.007 4.647 4.640 -0.000 0.000 0.253 141 D C 1.341 177.536 176.300 -0.174 0.000 1.255 141 D CA 0.006 53.730 54.000 -0.459 0.000 0.894 141 D CB 1.132 41.721 40.800 -0.352 0.000 1.067 141 D HN 0.720 nan 8.370 nan 0.000 0.492 142 T N 1.381 115.859 114.554 -0.127 0.000 2.833 142 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 142 T C 1.998 176.668 174.700 -0.050 0.000 1.054 142 T CA 0.804 62.872 62.100 -0.053 0.000 1.135 142 T CB -0.215 68.641 68.868 -0.020 0.000 0.869 142 T HN 0.494 nan 8.240 nan 0.000 0.466 143 M N 0.431 119.997 119.600 -0.055 0.000 2.108 143 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 143 M C 2.040 178.308 176.300 -0.053 0.000 1.066 143 M CA 1.811 57.084 55.300 -0.046 0.000 1.107 143 M CB -0.263 32.322 32.600 -0.025 0.000 1.356 143 M HN 0.246 nan 8.290 nan 0.000 0.406 144 I N 0.021 120.569 120.570 -0.037 0.000 2.406 144 I HA -0.199 3.971 4.170 -0.000 0.000 0.249 144 I C 2.321 178.426 176.117 -0.021 0.000 1.122 144 I CA 1.033 62.332 61.300 -0.002 0.000 1.431 144 I CB -0.708 37.327 38.000 0.059 0.000 1.087 144 I HN 0.323 nan 8.210 nan 0.000 0.424 145 K N 1.645 122.029 120.400 -0.027 0.000 2.021 145 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 145 K C 1.407 177.977 176.600 -0.051 0.000 1.047 145 K CA 1.710 57.979 56.287 -0.030 0.000 0.943 145 K CB -0.149 32.339 32.500 -0.021 0.000 0.725 145 K HN 0.127 nan 8.250 nan 0.000 0.439 146 D N -1.337 119.035 120.400 -0.048 0.000 2.348 146 D HA 0.090 4.730 4.640 -0.000 0.000 0.211 146 D C 1.306 177.573 176.300 -0.055 0.000 0.998 146 D CA 1.013 54.983 54.000 -0.050 0.000 0.873 146 D CB 0.562 41.341 40.800 -0.036 0.000 0.925 146 D HN 0.454 nan 8.370 nan 0.000 0.524 147 G N -0.556 108.206 108.800 -0.064 0.000 2.833 147 G HA2 0.229 4.189 3.960 -0.000 0.000 0.214 147 G HA3 0.229 4.189 3.960 -0.000 0.000 0.214 147 G C 1.106 175.948 174.900 -0.096 0.000 1.075 147 G CA -0.078 44.976 45.100 -0.076 0.000 0.799 147 G HN 0.196 nan 8.290 nan 0.000 0.541 148 L N 0.373 121.524 121.223 -0.120 0.000 3.699 148 L HA 0.247 4.587 4.340 -0.000 0.000 0.344 148 L C -0.207 176.501 176.870 -0.270 0.000 1.196 148 L CA 0.136 54.838 54.840 -0.231 0.000 1.202 148 L CB 1.428 43.313 42.059 -0.290 0.000 1.592 148 L HN -0.060 nan 8.230 nan 0.000 0.631 149 T N -0.345 114.131 114.554 -0.130 0.000 2.797 149 T HA 0.263 4.613 4.350 -0.000 0.000 0.279 149 T C -0.612 174.038 174.700 -0.083 0.000 0.991 149 T CA -0.409 61.646 62.100 -0.075 0.000 0.979 149 T CB 2.280 71.127 68.868 -0.035 0.000 0.943 149 T HN -0.144 nan 8.240 nan 0.000 0.444 150 D N 1.492 121.854 120.400 -0.063 0.000 2.424 150 D HA 0.372 5.011 4.640 -0.000 0.000 0.244 150 D C 0.939 177.097 176.300 -0.237 0.000 1.134 150 D CA -0.104 53.847 54.000 -0.081 0.000 0.881 150 D CB 0.893 41.692 40.800 -0.001 0.000 1.191 150 D HN 0.580 nan 8.370 nan 0.000 0.445 151 A N 2.924 125.435 122.820 -0.515 0.000 2.167 151 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 151 A C 1.306 178.457 177.584 -0.720 0.000 1.151 151 A CA 0.637 52.253 52.037 -0.702 0.000 0.735 151 A CB -0.360 18.090 19.000 -0.917 0.000 0.802 151 A HN 0.588 nan 8.150 nan 0.000 0.467 152 F N -3.502 116.320 119.950 -0.213 0.000 2.622 152 F HA 0.234 4.760 4.527 -0.000 0.000 0.288 152 F C 1.605 177.003 175.800 -0.669 0.000 1.120 152 F CA 0.450 58.204 58.000 -0.411 0.000 1.423 152 F CB -0.040 38.696 39.000 -0.440 0.000 1.127 152 F HN 0.208 nan 8.300 nan 0.000 0.588 153 Y N -0.954 119.242 120.300 -0.174 0.000 2.512 153 Y HA 0.451 5.001 4.550 -0.000 0.000 0.268 153 Y C 1.906 177.568 175.900 -0.398 0.000 1.102 153 Y CA 0.066 57.944 58.100 -0.369 0.000 1.261 153 Y CB 0.556 38.536 38.460 -0.799 0.000 1.250 153 Y HN 0.003 nan 8.280 nan 0.000 0.506 154 G N -0.035 108.616 108.800 -0.248 0.000 2.159 154 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.227 154 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.227 154 G C -0.295 174.613 174.900 0.013 0.000 0.986 154 G CA 0.122 45.161 45.100 -0.101 0.000 0.651 154 G HN 0.345 nan 8.290 nan 0.000 0.523 155 Y N -0.333 120.034 120.300 0.113 0.000 2.567 155 Y HA 0.834 5.383 4.550 -0.000 0.000 0.333 155 Y C 0.431 176.382 175.900 0.084 0.000 1.106 155 Y CA -2.844 55.319 58.100 0.105 0.000 1.157 155 Y CB 0.464 38.978 38.460 0.091 0.000 1.277 155 Y HN 0.246 nan 8.280 nan 0.000 0.490 156 H N 2.632 121.858 119.070 0.260 0.000 2.757 156 H HA 0.117 4.673 4.556 -0.000 0.000 0.370 156 H C 0.995 176.313 175.328 -0.016 0.000 1.172 156 H CA 0.203 56.316 56.048 0.107 0.000 1.426 156 H CB 1.146 30.980 29.762 0.119 0.000 1.438 156 H HN 0.863 nan 8.280 nan 0.000 0.612 157 M N 2.693 122.149 119.600 -0.239 0.000 2.358 157 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 157 M C 2.215 178.195 176.300 -0.534 0.000 1.064 157 M CA 1.186 56.394 55.300 -0.154 0.000 1.093 157 M CB -0.978 31.645 32.600 0.038 0.000 1.401 157 M HN 0.757 nan 8.290 nan 0.000 0.440 158 G N 0.136 108.530 108.800 -0.677 0.000 2.448 158 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 158 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 158 G C 1.484 175.765 174.900 -1.032 0.000 1.127 158 G CA 1.304 45.420 45.100 -1.640 0.000 0.766 158 G HN 0.404 nan 8.290 nan 0.000 0.552 159 T N 0.788 114.958 114.554 -0.640 0.000 2.951 159 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 159 T C 2.729 177.156 174.700 -0.455 0.000 1.073 159 T CA 1.771 63.591 62.100 -0.466 0.000 1.134 159 T CB -0.297 68.259 68.868 -0.520 0.000 0.884 159 T HN 0.564 nan 8.240 nan 0.000 0.479 160 T N -0.017 114.331 114.554 -0.343 0.000 3.043 160 T HA 0.298 4.648 4.350 -0.000 0.000 0.263 160 T C 2.168 176.698 174.700 -0.283 0.000 1.094 160 T CA 0.653 62.624 62.100 -0.214 0.000 1.127 160 T CB -0.233 68.601 68.868 -0.057 0.000 0.905 160 T HN 0.286 nan 8.240 nan 0.000 0.490 161 A N 1.562 124.078 122.820 -0.506 0.000 1.975 161 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 161 A C 2.384 179.796 177.584 -0.287 0.000 1.170 161 A CA 0.641 52.398 52.037 -0.466 0.000 0.656 161 A CB -0.336 18.125 19.000 -0.898 0.000 0.821 161 A HN 0.461 nan 8.150 nan 0.000 0.449 162 E N 0.453 120.476 120.200 -0.296 0.000 2.150 162 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 162 E C 1.329 177.852 176.600 -0.128 0.000 0.985 162 E CA 0.851 57.149 56.400 -0.170 0.000 0.814 162 E CB -0.227 29.378 29.700 -0.159 0.000 0.752 162 E HN 0.512 nan 8.360 nan 0.000 0.466 163 N N 0.585 119.190 118.700 -0.158 0.000 2.223 163 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 163 N C 1.850 177.354 175.510 -0.011 0.000 1.016 163 N CA 0.678 53.668 53.050 -0.100 0.000 0.863 163 N CB -0.209 38.207 38.487 -0.118 0.000 0.983 163 N HN 0.018 nan 8.380 nan 0.000 0.429 164 V N 0.817 120.730 119.914 -0.003 0.000 2.871 164 V HA -0.002 4.117 4.120 -0.000 0.000 0.256 164 V C 2.146 178.323 176.094 0.139 0.000 1.082 164 V CA 1.287 63.656 62.300 0.114 0.000 1.105 164 V CB -0.637 31.169 31.823 -0.027 0.000 0.713 164 V HN 0.256 nan 8.190 nan 0.000 0.473 165 A N -0.246 122.594 122.820 0.033 0.000 2.067 165 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 165 A C 2.234 179.850 177.584 0.054 0.000 1.156 165 A CA 1.226 53.285 52.037 0.037 0.000 0.683 165 A CB -0.153 18.845 19.000 -0.004 0.000 0.808 165 A HN 0.532 nan 8.150 nan 0.000 0.455 166 K N -1.261 119.161 120.400 0.038 0.000 2.276 166 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 166 K C 2.178 178.789 176.600 0.018 0.000 1.052 166 K CA 0.677 56.975 56.287 0.017 0.000 0.984 166 K CB 0.031 32.523 32.500 -0.013 0.000 0.836 166 K HN 0.501 nan 8.250 nan 0.000 0.490 167 Q N -0.520 119.305 119.800 0.043 0.000 2.083 167 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 167 Q C 0.755 176.688 176.000 -0.111 0.000 0.969 167 Q CA 1.331 57.112 55.803 -0.036 0.000 0.838 167 Q CB 0.184 28.913 28.738 -0.016 0.000 0.900 167 Q HN 0.350 nan 8.270 nan 0.000 0.436 168 W N 0.454 121.729 121.300 -0.043 0.000 3.290 168 W HA 0.203 4.863 4.660 -0.000 0.000 0.287 168 W C 0.086 176.587 176.519 -0.029 0.000 1.288 168 W CA -0.047 57.276 57.345 -0.036 0.000 1.725 168 W CB 0.404 29.840 29.460 -0.041 0.000 1.103 168 W HN 0.207 nan 8.180 nan 0.000 0.670 169 Q N -0.484 119.399 119.800 0.137 0.000 2.481 169 Q HA -0.227 4.113 4.340 -0.000 0.000 0.258 169 Q C -0.118 175.931 176.000 0.081 0.000 0.961 169 Q CA 0.361 56.209 55.803 0.076 0.000 1.121 169 Q CB -2.288 26.475 28.738 0.043 0.000 1.503 169 Q HN 0.306 nan 8.270 nan 0.000 0.544 170 L N 1.416 122.698 121.223 0.098 0.000 2.453 170 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 170 L C 1.094 177.990 176.870 0.044 0.000 1.182 170 L CA 0.196 55.075 54.840 0.065 0.000 0.858 170 L CB 0.614 42.696 42.059 0.038 0.000 1.120 170 L HN 0.154 nan 8.230 nan 0.000 0.474 171 S N 2.058 117.783 115.700 0.041 0.000 2.713 171 S HA 0.338 4.808 4.470 -0.000 0.000 0.277 171 S C 0.708 175.330 174.600 0.037 0.000 1.168 171 S CA -0.860 57.362 58.200 0.036 0.000 0.994 171 S CB 1.480 64.701 63.200 0.036 0.000 1.054 171 S HN 0.596 nan 8.310 nan 0.000 0.555 172 R N 0.369 120.891 120.500 0.036 0.000 2.193 172 R HA 0.033 4.373 4.340 -0.000 0.000 0.213 172 R C 0.901 177.227 176.300 0.044 0.000 1.055 172 R CA 1.445 57.568 56.100 0.039 0.000 0.995 172 R CB -0.849 29.470 30.300 0.033 0.000 0.893 172 R HN 0.703 nan 8.270 nan 0.000 0.459 173 D N 0.017 120.442 120.400 0.041 0.000 2.120 173 D HA -0.125 4.514 4.640 -0.000 0.000 0.202 173 D C 1.445 177.779 176.300 0.057 0.000 0.972 173 D CA 1.034 55.061 54.000 0.044 0.000 0.837 173 D CB -0.160 40.663 40.800 0.038 0.000 0.989 173 D HN 0.395 nan 8.370 nan 0.000 0.469 174 E N 0.520 120.755 120.200 0.058 0.000 2.106 174 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 174 E C 1.789 178.445 176.600 0.094 0.000 0.984 174 E CA 0.752 57.196 56.400 0.072 0.000 0.806 174 E CB 0.151 29.888 29.700 0.061 0.000 0.750 174 E HN 0.291 nan 8.360 nan 0.000 0.458 175 Q N -0.046 119.800 119.800 0.077 0.000 2.297 175 Q HA -0.113 4.226 4.340 -0.000 0.000 0.204 175 Q C 1.291 177.368 176.000 0.129 0.000 0.962 175 Q CA 0.981 56.838 55.803 0.090 0.000 0.879 175 Q CB 0.255 29.028 28.738 0.059 0.000 0.947 175 Q HN 0.238 nan 8.270 nan 0.000 0.462 176 D N 0.387 120.848 120.400 0.102 0.000 2.234 176 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 176 D C 1.443 177.803 176.300 0.101 0.000 0.962 176 D CA 0.934 54.990 54.000 0.093 0.000 0.855 176 D CB 0.010 40.848 40.800 0.064 0.000 0.951 176 D HN 0.221 nan 8.370 nan 0.000 0.500 177 A N -0.611 122.276 122.820 0.111 0.000 2.167 177 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 177 A C 1.663 179.327 177.584 0.133 0.000 1.151 177 A CA 0.317 52.413 52.037 0.099 0.000 0.735 177 A CB -0.473 18.579 19.000 0.087 0.000 0.802 177 A HN 0.222 nan 8.150 nan 0.000 0.467 178 F N -0.399 119.568 119.950 0.027 0.000 2.559 178 F HA 0.376 4.903 4.527 -0.000 0.000 0.286 178 F C 2.217 178.033 175.800 0.026 0.000 1.108 178 F CA 0.593 58.609 58.000 0.027 0.000 1.436 178 F CB -0.033 38.986 39.000 0.031 0.000 1.130 178 F HN 0.177 nan 8.300 nan 0.000 0.584 179 A N -0.343 122.646 122.820 0.282 0.000 1.930 179 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 179 A C 2.113 179.734 177.584 0.062 0.000 1.176 179 A CA 1.598 53.748 52.037 0.188 0.000 0.632 179 A CB -1.085 18.018 19.000 0.171 0.000 0.819 179 A HN 0.198 nan 8.150 nan 0.000 0.445 180 V N -0.229 119.710 119.914 0.041 0.000 2.379 180 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 180 V C 2.905 178.976 176.094 -0.039 0.000 1.044 180 V CA 1.700 64.002 62.300 0.002 0.000 1.036 180 V CB -0.944 30.885 31.823 0.011 0.000 0.664 180 V HN 0.554 nan 8.190 nan 0.000 0.453 181 A N -1.335 121.443 122.820 -0.071 0.000 2.168 181 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 181 A C 2.405 179.869 177.584 -0.200 0.000 1.152 181 A CA 1.695 53.653 52.037 -0.133 0.000 0.716 181 A CB -0.320 18.587 19.000 -0.154 0.000 0.794 181 A HN 0.432 nan 8.150 nan 0.000 0.465 182 S N -1.303 114.273 115.700 -0.207 0.000 2.456 182 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 182 S C 2.100 176.660 174.600 -0.067 0.000 1.035 182 S CA 0.372 58.468 58.200 -0.173 0.000 0.940 182 S CB -0.136 62.968 63.200 -0.160 0.000 0.799 182 S HN 0.541 nan 8.310 nan 0.000 0.508 183 Q N 1.829 121.600 119.800 -0.049 0.000 2.046 183 Q HA 0.017 4.356 4.340 -0.000 0.000 0.200 183 Q C 1.835 177.801 176.000 -0.057 0.000 0.975 183 Q CA 1.226 57.005 55.803 -0.042 0.000 0.836 183 Q CB -0.706 28.008 28.738 -0.040 0.000 0.896 183 Q HN 0.598 nan 8.270 nan 0.000 0.428 184 N N 0.380 119.042 118.700 -0.063 0.000 2.084 184 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 184 N C 1.696 177.163 175.510 -0.070 0.000 1.030 184 N CA 0.831 53.843 53.050 -0.064 0.000 0.849 184 N CB 0.009 38.461 38.487 -0.058 0.000 1.012 184 N HN 0.206 nan 8.380 nan 0.000 0.423 185 K N 0.791 121.143 120.400 -0.080 0.000 2.147 185 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 185 K C 2.024 178.583 176.600 -0.068 0.000 1.049 185 K CA 1.040 57.276 56.287 -0.085 0.000 0.936 185 K CB -0.019 32.418 32.500 -0.105 0.000 0.722 185 K HN 0.152 nan 8.250 nan 0.000 0.446 186 A N 1.084 123.893 122.820 -0.018 0.000 1.930 186 A HA -0.121 4.198 4.320 -0.000 0.000 0.215 186 A C 2.003 179.631 177.584 0.074 0.000 1.176 186 A CA 0.923 53.016 52.037 0.093 0.000 0.632 186 A CB -0.192 18.895 19.000 0.146 0.000 0.819 186 A HN 0.237 nan 8.150 nan 0.000 0.445 187 E N 0.209 120.380 120.200 -0.048 0.000 2.150 187 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 187 E C 2.147 178.688 176.600 -0.097 0.000 0.985 187 E CA 0.890 57.198 56.400 -0.152 0.000 0.814 187 E CB -0.152 29.393 29.700 -0.258 0.000 0.752 187 E HN 0.503 nan 8.360 nan 0.000 0.466 188 A N 1.507 124.279 122.820 -0.081 0.000 1.877 188 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 188 A C 2.449 179.970 177.584 -0.104 0.000 1.186 188 A CA 2.008 53.998 52.037 -0.079 0.000 0.620 188 A CB -0.828 18.124 19.000 -0.081 0.000 0.822 188 A HN 0.368 nan 8.150 nan 0.000 0.443 189 A N -0.863 121.857 122.820 -0.166 0.000 1.917 189 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 189 A C 2.214 179.645 177.584 -0.255 0.000 1.182 189 A CA 2.108 53.937 52.037 -0.346 0.000 0.633 189 A CB -0.578 17.988 19.000 -0.723 0.000 0.819 189 A HN 0.702 nan 8.150 nan 0.000 0.448 190 Q N -0.619 119.170 119.800 -0.019 0.000 2.137 190 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 190 Q C 1.961 178.021 176.000 0.101 0.000 0.960 190 Q CA 1.217 57.137 55.803 0.194 0.000 0.847 190 Q CB -0.072 28.830 28.738 0.273 0.000 0.915 190 Q HN 0.615 nan 8.270 nan 0.000 0.448 191 K N 0.434 120.864 120.400 0.049 0.000 2.097 191 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 191 K C 1.325 177.931 176.600 0.010 0.000 1.049 191 K CA 1.381 57.693 56.287 0.041 0.000 0.933 191 K CB 0.012 32.529 32.500 0.027 0.000 0.717 191 K HN 0.318 nan 8.250 nan 0.000 0.442 192 D N -0.732 119.651 120.400 -0.029 0.000 2.347 192 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 192 D C 1.188 177.463 176.300 -0.043 0.000 0.976 192 D CA 0.992 54.964 54.000 -0.046 0.000 0.884 192 D CB 0.445 41.197 40.800 -0.080 0.000 0.915 192 D HN 0.456 nan 8.370 nan 0.000 0.526 193 G N 1.107 109.890 108.800 -0.028 0.000 2.176 193 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.253 193 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.253 193 G C 1.198 176.075 174.900 -0.038 0.000 0.979 193 G CA 0.091 45.186 45.100 -0.008 0.000 0.641 193 G HN 0.306 nan 8.290 nan 0.000 0.530 194 R N -0.856 119.564 120.500 -0.133 0.000 2.235 194 R HA 0.127 4.467 4.340 -0.000 0.000 0.213 194 R C 1.613 177.800 176.300 -0.189 0.000 1.059 194 R CA 1.001 56.988 56.100 -0.188 0.000 0.997 194 R CB -0.253 29.880 30.300 -0.278 0.000 0.884 194 R HN 0.438 nan 8.270 nan 0.000 0.462 195 F N 0.839 120.769 119.950 -0.033 0.000 2.780 195 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 195 F C 2.171 177.923 175.800 -0.080 0.000 1.146 195 F CA 0.234 58.205 58.000 -0.048 0.000 1.428 195 F CB -0.208 38.778 39.000 -0.024 0.000 1.115 195 F HN -0.112 nan 8.300 nan 0.000 0.583 196 K N 0.853 121.300 120.400 0.078 0.000 1.978 196 K HA -0.209 4.110 4.320 -0.000 0.000 0.214 196 K C 1.638 178.190 176.600 -0.079 0.000 1.049 196 K CA 2.277 58.571 56.287 0.012 0.000 0.939 196 K CB -0.222 32.280 32.500 0.003 0.000 0.721 196 K HN -0.011 nan 8.250 nan 0.000 0.441 197 D N 0.321 120.638 120.400 -0.139 0.000 2.116 197 D HA -0.225 4.414 4.640 -0.000 0.000 0.193 197 D C 1.888 177.804 176.300 -0.641 0.000 0.998 197 D CA 1.895 55.725 54.000 -0.282 0.000 0.836 197 D CB -0.215 40.462 40.800 -0.205 0.000 0.951 197 D HN 0.612 nan 8.370 nan 0.000 0.449 198 E N 0.448 120.185 120.200 -0.772 0.000 2.072 198 E HA -0.102 4.247 4.350 -0.000 0.000 0.190 198 E C 0.783 177.175 176.600 -0.346 0.000 0.982 198 E CA 0.279 56.119 56.400 -0.935 0.000 0.803 198 E CB -0.148 29.264 29.700 -0.480 0.000 0.755 198 E HN 0.179 nan 8.360 nan 0.000 0.453 199 I N 3.177 123.647 120.570 -0.167 0.000 2.662 199 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 199 I C 0.063 176.152 176.117 -0.048 0.000 1.161 199 I CA 0.100 61.362 61.300 -0.062 0.000 1.415 199 I CB 1.028 39.023 38.000 -0.009 0.000 1.385 199 I HN 0.086 nan 8.210 nan 0.000 0.552 200 V N 9.885 129.792 119.914 -0.011 0.000 2.370 200 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 200 V C -2.126 174.006 176.094 0.063 0.000 1.029 200 V CA -1.872 60.439 62.300 0.018 0.000 0.870 200 V CB 1.560 33.399 31.823 0.027 0.000 0.984 200 V HN 0.527 nan 8.190 nan 0.000 0.451 201 P HA 0.209 nan 4.420 nan 0.000 0.269 201 P C -1.337 176.060 177.300 0.162 0.000 1.215 201 P CA 0.205 63.370 63.100 0.108 0.000 0.780 201 P CB 0.258 31.994 31.700 0.060 0.000 0.898 202 F N 2.691 122.672 119.950 0.052 0.000 2.520 202 F HA 0.468 4.995 4.527 -0.000 0.000 0.322 202 F C -0.853 174.982 175.800 0.058 0.000 1.103 202 F CA -1.161 56.850 58.000 0.019 0.000 0.926 202 F CB 1.075 40.036 39.000 -0.065 0.000 1.154 202 F HN 0.042 nan 8.300 nan 0.000 0.453 203 I N 7.250 127.301 120.570 -0.864 0.000 2.291 203 I HA 0.199 4.368 4.170 -0.000 0.000 0.290 203 I C -0.363 175.356 176.117 -0.663 0.000 1.050 203 I CA -0.734 60.234 61.300 -0.554 0.000 1.245 203 I CB 0.520 38.286 38.000 -0.390 0.000 1.405 203 I HN 0.245 nan 8.210 nan 0.000 0.478 204 V N 7.279 127.122 119.914 -0.118 0.000 2.415 204 V HA 0.119 4.239 4.120 -0.000 0.000 0.267 204 V C 0.919 177.016 176.094 0.006 0.000 1.042 204 V CA -0.671 61.697 62.300 0.113 0.000 1.000 204 V CB 0.011 31.999 31.823 0.276 0.000 1.015 204 V HN 0.516 nan 8.190 nan 0.000 0.478 205 K N 4.598 124.990 120.400 -0.014 0.000 2.292 205 K HA 0.396 4.716 4.320 -0.000 0.000 0.290 205 K C 0.484 177.090 176.600 0.010 0.000 1.083 205 K CA 0.114 56.387 56.287 -0.024 0.000 0.918 205 K CB 1.477 33.956 32.500 -0.036 0.000 1.089 205 K HN 0.854 nan 8.250 nan 0.000 0.473 206 G N 1.794 110.598 108.800 0.006 0.000 2.552 206 G HA2 0.217 4.177 3.960 -0.000 0.000 0.324 206 G HA3 0.217 4.177 3.960 -0.000 0.000 0.324 206 G C 0.878 175.781 174.900 0.004 0.000 1.217 206 G CA -0.548 44.559 45.100 0.012 0.000 0.989 206 G HN 0.511 nan 8.290 nan 0.000 0.490 207 R N -0.346 120.157 120.500 0.005 0.000 2.090 207 R HA 0.101 4.441 4.340 -0.000 0.000 0.219 207 R C 0.333 176.633 176.300 -0.000 0.000 1.100 207 R CA 0.644 56.746 56.100 0.003 0.000 0.991 207 R CB -0.116 30.186 30.300 0.004 0.000 0.893 207 R HN 0.378 nan 8.270 nan 0.000 0.443 208 K N 1.462 121.862 120.400 0.000 0.000 3.016 208 K HA 0.338 4.657 4.320 -0.000 0.000 0.226 208 K C -0.597 176.002 176.600 -0.003 0.000 1.245 208 K CA 0.222 56.508 56.287 -0.002 0.000 1.174 208 K CB 1.055 33.554 32.500 -0.002 0.000 1.572 208 K HN 0.494 nan 8.250 nan 0.000 0.462 209 G N 1.663 110.460 108.800 -0.004 0.000 3.069 209 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 209 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 209 G C -1.018 173.878 174.900 -0.006 0.000 1.161 209 G CA -1.129 43.968 45.100 -0.006 0.000 0.804 209 G HN 0.263 nan 8.290 nan 0.000 0.608 210 D N -0.001 120.391 120.400 -0.013 0.000 2.361 210 D HA 0.519 5.159 4.640 -0.000 0.000 0.239 210 D C 0.839 177.134 176.300 -0.008 0.000 1.200 210 D CA 0.559 54.548 54.000 -0.019 0.000 0.915 210 D CB 1.049 41.825 40.800 -0.038 0.000 1.170 210 D HN 0.491 nan 8.370 nan 0.000 0.444 211 I N 0.690 121.260 120.570 0.000 0.000 2.531 211 I HA 0.045 4.215 4.170 -0.000 0.000 0.283 211 I C -0.352 175.785 176.117 0.033 0.000 1.083 211 I CA -0.410 60.901 61.300 0.017 0.000 1.071 211 I CB 1.879 39.897 38.000 0.031 0.000 1.210 211 I HN -0.024 nan 8.210 nan 0.000 0.450 212 T N 5.574 120.140 114.554 0.020 0.000 2.737 212 T HA 0.291 4.641 4.350 -0.000 0.000 0.296 212 T C 0.090 174.835 174.700 0.075 0.000 0.922 212 T CA -0.237 61.884 62.100 0.036 0.000 1.079 212 T CB 0.750 69.624 68.868 0.010 0.000 0.892 212 T HN 0.164 nan 8.240 nan 0.000 0.514 213 V N 5.282 125.289 119.914 0.155 0.000 2.350 213 V HA 0.291 4.411 4.120 -0.000 0.000 0.276 213 V C 0.741 176.928 176.094 0.156 0.000 1.028 213 V CA -0.595 61.796 62.300 0.153 0.000 0.860 213 V CB 1.122 33.077 31.823 0.221 0.000 0.990 213 V HN 0.982 nan 8.190 nan 0.000 0.453 214 D N 3.005 123.456 120.400 0.086 0.000 2.527 214 D HA 0.278 4.917 4.640 -0.000 0.000 0.224 214 D C 0.210 176.539 176.300 0.048 0.000 1.217 214 D CA 0.052 54.096 54.000 0.073 0.000 0.819 214 D CB 1.180 42.013 40.800 0.055 0.000 1.061 214 D HN 0.510 nan 8.370 nan 0.000 0.515 215 A N 0.499 123.336 122.820 0.029 0.000 2.343 215 A HA 0.435 4.755 4.320 -0.000 0.000 0.316 215 A C -0.719 176.844 177.584 -0.034 0.000 1.104 215 A CA -0.719 51.324 52.037 0.010 0.000 0.768 215 A CB 1.071 20.087 19.000 0.028 0.000 1.213 215 A HN -0.053 nan 8.150 nan 0.000 0.456 216 D N 2.494 122.842 120.400 -0.087 0.000 2.389 216 D HA 0.063 4.703 4.640 -0.000 0.000 0.263 216 D C 1.127 177.403 176.300 -0.039 0.000 1.255 216 D CA 0.524 54.451 54.000 -0.121 0.000 0.914 216 D CB 0.867 41.491 40.800 -0.294 0.000 1.116 216 D HN 0.775 nan 8.370 nan 0.000 0.502 217 E N 1.608 121.796 120.200 -0.020 0.000 2.474 217 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 217 E C 1.043 177.695 176.600 0.087 0.000 1.041 217 E CA 0.047 56.458 56.400 0.018 0.000 0.874 217 E CB -0.034 29.645 29.700 -0.035 0.000 0.914 217 E HN 0.437 nan 8.360 nan 0.000 0.498 218 Y N 1.448 121.726 120.300 -0.036 0.000 2.490 218 Y HA 0.291 4.841 4.550 -0.000 0.000 0.281 218 Y C 0.295 176.195 175.900 0.000 0.000 1.174 218 Y CA -0.465 57.629 58.100 -0.011 0.000 1.295 218 Y CB 0.391 38.845 38.460 -0.011 0.000 1.062 218 Y HN -0.072 nan 8.280 nan 0.000 0.522 219 I N 4.456 125.047 120.570 0.034 0.000 2.389 219 I HA 0.045 4.214 4.170 -0.000 0.000 0.295 219 I C 0.019 176.121 176.117 -0.024 0.000 1.117 219 I CA 0.077 61.363 61.300 -0.022 0.000 1.317 219 I CB 0.005 37.989 38.000 -0.025 0.000 1.431 219 I HN 0.062 nan 8.210 nan 0.000 0.521 220 R N 4.489 124.941 120.500 -0.079 0.000 2.442 220 R HA 0.264 4.604 4.340 -0.000 0.000 0.291 220 R C -0.719 175.584 176.300 0.005 0.000 1.069 220 R CA -0.589 55.498 56.100 -0.021 0.000 1.022 220 R CB 0.231 30.482 30.300 -0.082 0.000 0.976 220 R HN 0.435 nan 8.270 nan 0.000 0.443 221 H N 1.031 120.080 119.070 -0.035 0.000 2.620 221 H HA 0.244 4.800 4.556 -0.000 0.000 0.313 221 H C 0.878 176.195 175.328 -0.018 0.000 1.075 221 H CA 1.120 57.157 56.048 -0.017 0.000 1.397 221 H CB 1.394 31.149 29.762 -0.012 0.000 1.446 221 H HN 0.981 nan 8.280 nan 0.000 0.493 222 G N 2.588 111.407 108.800 0.030 0.000 2.326 222 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.286 222 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.286 222 G C 0.156 175.060 174.900 0.007 0.000 1.096 222 G CA -0.082 45.031 45.100 0.022 0.000 1.003 222 G HN 0.864 nan 8.290 nan 0.000 0.503 223 A N 0.652 123.466 122.820 -0.010 0.000 2.454 223 A HA 0.768 5.088 4.320 -0.000 0.000 0.260 223 A C 1.198 178.778 177.584 -0.006 0.000 1.106 223 A CA 0.970 53.001 52.037 -0.010 0.000 0.780 223 A CB 0.275 19.263 19.000 -0.019 0.000 1.044 223 A HN 1.737 nan 8.150 nan 0.000 0.498 224 T N 0.424 114.977 114.554 -0.001 0.000 2.914 224 T HA 0.390 4.739 4.350 -0.000 0.000 0.313 224 T C 0.967 175.670 174.700 0.005 0.000 1.137 224 T CA 0.193 62.294 62.100 0.002 0.000 0.946 224 T CB 0.192 69.062 68.868 0.003 0.000 1.558 224 T HN 0.680 nan 8.240 nan 0.000 0.565 225 L N -0.574 120.654 121.223 0.008 0.000 2.425 225 L HA 0.339 4.679 4.340 -0.000 0.000 0.215 225 L C 1.773 178.652 176.870 0.014 0.000 1.065 225 L CA 1.235 56.084 54.840 0.014 0.000 0.842 225 L CB -0.650 41.419 42.059 0.016 0.000 1.033 225 L HN 0.596 nan 8.230 nan 0.000 0.474 226 D N -0.441 119.966 120.400 0.011 0.000 2.310 226 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 226 D C 2.111 178.416 176.300 0.008 0.000 0.965 226 D CA 1.285 55.291 54.000 0.010 0.000 0.879 226 D CB 0.357 41.162 40.800 0.007 0.000 0.921 226 D HN 0.570 nan 8.370 nan 0.000 0.510 227 S N 0.056 115.760 115.700 0.007 0.000 2.377 227 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 227 S C 2.009 176.614 174.600 0.008 0.000 1.030 227 S CA 0.406 58.609 58.200 0.004 0.000 0.970 227 S CB -0.156 63.044 63.200 -0.000 0.000 0.830 227 S HN 0.012 nan 8.310 nan 0.000 0.473 228 M N 2.549 122.157 119.600 0.014 0.000 2.117 228 M HA 0.234 4.714 4.480 -0.000 0.000 0.262 228 M C 2.099 178.414 176.300 0.025 0.000 1.065 228 M CA 1.543 56.857 55.300 0.024 0.000 1.114 228 M CB -0.751 31.870 32.600 0.034 0.000 1.361 228 M HN 0.464 nan 8.290 nan 0.000 0.408 229 A N -1.619 121.215 122.820 0.023 0.000 2.238 229 A HA 0.018 4.338 4.320 -0.000 0.000 0.208 229 A C 1.755 179.348 177.584 0.016 0.000 1.177 229 A CA 0.644 52.694 52.037 0.022 0.000 0.804 229 A CB -0.498 18.516 19.000 0.022 0.000 0.823 229 A HN 0.465 nan 8.150 nan 0.000 0.482 230 K N -0.524 119.883 120.400 0.012 0.000 2.373 230 K HA 0.369 4.689 4.320 -0.000 0.000 0.202 230 K C -0.058 176.545 176.600 0.004 0.000 1.025 230 K CA -0.233 56.059 56.287 0.007 0.000 1.115 230 K CB 0.142 32.645 32.500 0.005 0.000 0.858 230 K HN 0.407 nan 8.250 nan 0.000 0.525 231 L N 0.745 121.972 121.223 0.006 0.000 2.475 231 L HA 0.251 4.591 4.340 -0.000 0.000 0.253 231 L C 0.118 176.986 176.870 -0.005 0.000 1.198 231 L CA -0.378 54.463 54.840 0.001 0.000 0.814 231 L CB 0.757 42.820 42.059 0.006 0.000 1.134 231 L HN -0.022 nan 8.230 nan 0.000 0.478 232 R N 1.338 121.827 120.500 -0.018 0.000 2.360 232 R HA 0.338 4.678 4.340 -0.000 0.000 0.318 232 R C -2.350 173.919 176.300 -0.051 0.000 0.950 232 R CA -1.699 54.385 56.100 -0.027 0.000 0.837 232 R CB 1.231 31.513 30.300 -0.031 0.000 1.165 232 R HN 0.307 nan 8.270 nan 0.000 0.458 233 P HA -0.164 nan 4.420 nan 0.000 0.261 233 P C -0.221 176.981 177.300 -0.163 0.000 1.158 233 P CA 0.545 63.610 63.100 -0.057 0.000 0.758 233 P CB 0.750 32.443 31.700 -0.013 0.000 0.763 234 A N 1.843 124.449 122.820 -0.357 0.000 2.195 234 A HA 0.141 4.461 4.320 -0.000 0.000 0.210 234 A C 0.854 177.930 177.584 -0.847 0.000 1.165 234 A CA 0.749 52.374 52.037 -0.687 0.000 0.806 234 A CB -0.515 17.879 19.000 -1.011 0.000 0.847 234 A HN 0.463 nan 8.150 nan 0.000 0.482 235 F N -0.895 119.030 119.950 -0.040 0.000 2.362 235 F HA 0.295 4.822 4.527 0.000 0.000 0.264 235 F C 0.585 176.357 175.800 -0.047 0.000 0.905 235 F CA -0.627 57.341 58.000 -0.054 0.000 1.142 235 F CB -0.541 38.419 39.000 -0.066 0.000 1.250 235 F HN -0.033 nan 8.300 nan 0.000 0.771 236 D N 0.009 120.488 120.400 0.132 0.000 2.312 236 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 236 D C 0.480 176.790 176.300 0.017 0.000 1.086 236 D CA 0.166 54.194 54.000 0.047 0.000 0.948 236 D CB 1.305 42.121 40.800 0.026 0.000 1.162 236 D HN -0.200 nan 8.370 nan 0.000 0.446 237 K N 0.278 120.682 120.400 0.007 0.000 2.358 237 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 237 K C 0.112 176.711 176.600 -0.000 0.000 1.025 237 K CA 0.176 56.461 56.287 -0.002 0.000 1.104 237 K CB 0.354 32.854 32.500 -0.001 0.000 0.855 237 K HN 0.495 nan 8.250 nan 0.000 0.531 238 E N -0.852 119.349 120.200 0.003 0.000 3.157 238 E HA 0.243 4.593 4.350 -0.000 0.000 0.203 238 E C 0.248 176.851 176.600 0.006 0.000 0.982 238 E CA -0.480 55.922 56.400 0.003 0.000 1.217 238 E CB 0.447 30.148 29.700 0.001 0.000 1.123 238 E HN 0.051 nan 8.360 nan 0.000 0.457 239 G N -0.211 108.596 108.800 0.012 0.000 2.642 239 G HA2 0.303 4.263 3.960 -0.000 0.000 0.291 239 G HA3 0.303 4.263 3.960 -0.000 0.000 0.291 239 G C 0.098 175.015 174.900 0.029 0.000 1.345 239 G CA 0.009 45.123 45.100 0.022 0.000 1.043 239 G HN 0.073 nan 8.290 nan 0.000 0.528 240 T N -1.578 113.002 114.554 0.043 0.000 3.080 240 T HA 0.253 4.603 4.350 -0.000 0.000 0.280 240 T C 0.052 174.800 174.700 0.080 0.000 0.926 240 T CA -0.018 62.111 62.100 0.049 0.000 0.883 240 T CB 0.146 69.035 68.868 0.035 0.000 1.194 240 T HN 0.191 nan 8.240 nan 0.000 0.541 241 V N 3.324 123.312 119.914 0.123 0.000 2.509 241 V HA 0.678 4.798 4.120 -0.000 0.000 0.284 241 V C 0.468 176.691 176.094 0.215 0.000 1.047 241 V CA -0.173 62.256 62.300 0.215 0.000 0.952 241 V CB 1.349 33.342 31.823 0.282 0.000 0.988 241 V HN 0.632 nan 8.190 nan 0.000 0.469 242 T N 1.266 115.936 114.554 0.193 0.000 2.841 242 T HA 0.626 4.976 4.350 -0.000 0.000 0.296 242 T C 1.002 175.769 174.700 0.111 0.000 1.166 242 T CA -0.004 62.143 62.100 0.079 0.000 1.007 242 T CB 1.823 70.721 68.868 0.050 0.000 1.253 242 T HN 0.759 nan 8.240 nan 0.000 0.511 243 A N 0.512 123.351 122.820 0.031 0.000 2.054 243 A HA 0.068 4.388 4.320 -0.000 0.000 0.223 243 A C 2.153 179.796 177.584 0.098 0.000 1.169 243 A CA 2.467 54.543 52.037 0.065 0.000 0.655 243 A CB -1.511 17.503 19.000 0.023 0.000 0.812 243 A HN 1.288 nan 8.150 nan 0.000 0.462 244 G N -0.346 108.503 108.800 0.082 0.000 2.595 244 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.213 244 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.213 244 G C 1.057 176.021 174.900 0.106 0.000 1.141 244 G CA 0.888 46.032 45.100 0.073 0.000 0.806 244 G HN 0.795 nan 8.290 nan 0.000 0.530 245 N N 0.056 118.838 118.700 0.136 0.000 2.236 245 N HA 0.435 5.174 4.740 -0.000 0.000 0.196 245 N C 0.572 176.202 175.510 0.200 0.000 1.114 245 N CA 0.419 53.568 53.050 0.165 0.000 0.859 245 N CB 0.432 39.010 38.487 0.151 0.000 0.982 245 N HN 0.251 nan 8.380 nan 0.000 0.493 246 A N -0.470 122.485 122.820 0.224 0.000 2.294 246 A HA 0.662 4.982 4.320 -0.000 0.000 0.330 246 A C 0.153 177.759 177.584 0.037 0.000 1.133 246 A CA -0.671 51.473 52.037 0.178 0.000 0.836 246 A CB 1.056 20.325 19.000 0.449 0.000 1.190 246 A HN 0.217 nan 8.150 nan 0.000 0.492 247 S N -0.579 115.010 115.700 -0.185 0.000 2.634 247 S HA 0.563 5.033 4.470 -0.000 0.000 0.261 247 S C 0.792 175.401 174.600 0.014 0.000 1.271 247 S CA 0.153 58.313 58.200 -0.067 0.000 0.985 247 S CB 0.566 63.644 63.200 -0.203 0.000 0.968 247 S HN 1.237 nan 8.310 nan 0.000 0.568 248 G N 0.223 109.012 108.800 -0.018 0.000 2.537 248 G HA2 0.564 4.524 3.960 -0.000 0.000 0.297 248 G HA3 0.564 4.524 3.960 -0.000 0.000 0.297 248 G C -1.246 173.488 174.900 -0.277 0.000 1.310 248 G CA -0.778 44.184 45.100 -0.230 0.000 1.027 248 G HN 0.679 nan 8.290 nan 0.000 0.505 249 L N 0.392 121.402 121.223 -0.355 0.000 2.295 249 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 249 L C -0.329 176.345 176.870 -0.326 0.000 1.035 249 L CA -0.623 53.974 54.840 -0.405 0.000 0.806 249 L CB 1.632 43.240 42.059 -0.751 0.000 1.214 249 L HN 0.483 nan 8.230 nan 0.000 0.426 250 N N 0.528 119.097 118.700 -0.218 0.000 2.853 250 N HA 0.529 5.269 4.740 -0.000 0.000 0.258 250 N C -1.808 173.696 175.510 -0.011 0.000 1.444 250 N CA -0.911 52.067 53.050 -0.120 0.000 0.837 250 N CB 1.789 40.156 38.487 -0.200 0.000 1.489 250 N HN 0.440 nan 8.380 nan 0.000 0.529 251 D N -0.677 119.759 120.400 0.060 0.000 2.374 251 D HA 0.795 5.435 4.640 -0.000 0.000 0.239 251 D C -0.175 176.195 176.300 0.117 0.000 0.991 251 D CA -0.347 53.718 54.000 0.109 0.000 0.960 251 D CB 1.819 42.763 40.800 0.238 0.000 1.284 251 D HN 0.685 nan 8.370 nan 0.000 0.512 252 G N -1.207 107.593 108.800 -0.001 0.000 2.343 252 G HA2 0.581 4.541 3.960 -0.000 0.000 0.298 252 G HA3 0.581 4.541 3.960 -0.000 0.000 0.298 252 G C -1.853 172.963 174.900 -0.140 0.000 1.644 252 G CA -0.237 44.828 45.100 -0.059 0.000 0.958 252 G HN 0.611 nan 8.290 nan 0.000 0.702 253 A N -0.330 122.389 122.820 -0.168 0.000 2.515 253 A HA 1.197 5.517 4.320 -0.000 0.000 0.296 253 A C -0.049 177.483 177.584 -0.087 0.000 1.094 253 A CA 0.128 52.081 52.037 -0.140 0.000 0.718 253 A CB 1.817 20.703 19.000 -0.190 0.000 1.307 253 A HN 2.697 nan 8.150 nan 0.000 0.408 254 A N -0.415 122.369 122.820 -0.061 0.000 2.594 254 A HA 0.955 5.275 4.320 -0.000 0.000 0.296 254 A C -0.602 176.968 177.584 -0.023 0.000 1.061 254 A CA 0.193 52.215 52.037 -0.024 0.000 0.689 254 A CB 0.859 19.856 19.000 -0.006 0.000 1.280 254 A HN 2.695 nan 8.150 nan 0.000 0.406 255 A N -0.030 122.791 122.820 0.002 0.000 2.602 255 A HA 1.075 5.395 4.320 -0.000 0.000 0.290 255 A C -0.583 177.011 177.584 0.017 0.000 1.114 255 A CA -0.046 51.987 52.037 -0.007 0.000 0.683 255 A CB 1.056 20.046 19.000 -0.017 0.000 1.281 255 A HN 2.695 nan 8.150 nan 0.000 0.416 256 A N 0.003 122.819 122.820 -0.006 0.000 2.515 256 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 256 A C -1.397 176.178 177.584 -0.015 0.000 1.059 256 A CA -0.348 51.688 52.037 -0.002 0.000 0.698 256 A CB 1.222 20.212 19.000 -0.015 0.000 1.289 256 A HN 1.587 nan 8.150 nan 0.000 0.404 257 L N 3.093 124.312 121.223 -0.007 0.000 2.264 257 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 257 L C -1.307 175.554 176.870 -0.015 0.000 1.044 257 L CA -0.801 54.034 54.840 -0.009 0.000 0.807 257 L CB 0.620 42.680 42.059 0.003 0.000 1.192 257 L HN 0.563 nan 8.230 nan 0.000 0.425 258 L N 6.653 127.865 121.223 -0.019 0.000 2.325 258 L HA 0.624 4.963 4.340 -0.000 0.000 0.278 258 L C 0.040 176.905 176.870 -0.009 0.000 1.023 258 L CA -0.274 54.556 54.840 -0.018 0.000 0.811 258 L CB 1.528 43.571 42.059 -0.027 0.000 1.249 258 L HN 0.788 nan 8.230 nan 0.000 0.431 259 M N 0.531 120.128 119.600 -0.006 0.000 2.773 259 M HA 0.500 4.980 4.480 -0.000 0.000 0.270 259 M C -0.327 175.974 176.300 0.002 0.000 1.238 259 M CA -0.751 54.549 55.300 -0.000 0.000 0.832 259 M CB 2.094 34.696 32.600 0.002 0.000 1.672 259 M HN 0.429 nan 8.290 nan 0.000 0.480 260 S N -0.374 115.330 115.700 0.006 0.000 2.589 260 S HA 0.096 4.566 4.470 -0.000 0.000 0.265 260 S C 0.660 175.265 174.600 0.008 0.000 1.342 260 S CA 0.314 58.519 58.200 0.008 0.000 1.005 260 S CB 1.149 64.355 63.200 0.010 0.000 0.909 260 S HN 0.948 nan 8.310 nan 0.000 0.555 261 E N 1.061 121.267 120.200 0.011 0.000 2.107 261 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 261 E C 2.093 178.699 176.600 0.010 0.000 0.982 261 E CA 0.880 57.286 56.400 0.011 0.000 0.809 261 E CB -0.545 29.164 29.700 0.015 0.000 0.756 261 E HN 0.829 nan 8.360 nan 0.000 0.459 262 A N 1.213 124.039 122.820 0.011 0.000 1.908 262 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 262 A C 2.037 179.626 177.584 0.008 0.000 1.181 262 A CA 1.896 53.939 52.037 0.010 0.000 0.627 262 A CB -0.585 18.421 19.000 0.010 0.000 0.818 262 A HN 0.360 nan 8.150 nan 0.000 0.445 263 E N 0.051 120.255 120.200 0.008 0.000 2.150 263 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 263 E C 1.947 178.550 176.600 0.006 0.000 0.985 263 E CA 1.365 57.770 56.400 0.007 0.000 0.814 263 E CB -0.384 29.320 29.700 0.007 0.000 0.752 263 E HN 0.476 nan 8.360 nan 0.000 0.466 264 A N -0.069 122.755 122.820 0.005 0.000 1.873 264 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 264 A C 2.444 180.031 177.584 0.005 0.000 1.186 264 A CA 1.803 53.842 52.037 0.004 0.000 0.616 264 A CB -1.050 17.951 19.000 0.002 0.000 0.823 264 A HN 0.311 nan 8.150 nan 0.000 0.442 265 S N -1.116 114.588 115.700 0.006 0.000 2.447 265 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 265 S C 2.096 176.700 174.600 0.006 0.000 1.006 265 S CA 0.987 59.191 58.200 0.006 0.000 0.957 265 S CB -0.357 62.847 63.200 0.007 0.000 0.773 265 S HN 0.569 nan 8.310 nan 0.000 0.507 266 R N 0.389 120.893 120.500 0.007 0.000 2.062 266 R HA 0.112 4.452 4.340 -0.000 0.000 0.229 266 R C 2.075 178.379 176.300 0.007 0.000 1.128 266 R CA 1.137 57.241 56.100 0.007 0.000 0.960 266 R CB -0.194 30.110 30.300 0.007 0.000 0.855 266 R HN 0.321 nan 8.270 nan 0.000 0.432 267 R N 0.016 120.520 120.500 0.007 0.000 2.323 267 R HA 0.072 4.412 4.340 -0.000 0.000 0.198 267 R C 0.560 176.865 176.300 0.007 0.000 0.988 267 R CA 0.499 56.603 56.100 0.007 0.000 1.041 267 R CB 0.275 30.579 30.300 0.007 0.000 0.926 267 R HN 0.346 nan 8.270 nan 0.000 0.476 268 G N 1.784 110.588 108.800 0.007 0.000 2.324 268 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.292 268 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.292 268 G C -0.164 174.740 174.900 0.007 0.000 1.079 268 G CA -0.194 44.910 45.100 0.007 0.000 1.026 268 G HN 0.292 nan 8.290 nan 0.000 0.506 269 I N 0.164 120.737 120.570 0.006 0.000 2.410 269 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 269 I C 0.235 176.352 176.117 0.001 0.000 1.009 269 I CA -0.771 60.532 61.300 0.005 0.000 1.111 269 I CB 1.788 39.791 38.000 0.004 0.000 1.262 269 I HN 0.079 nan 8.210 nan 0.000 0.443 270 Q N 7.952 127.752 119.800 0.000 0.000 2.344 270 Q HA 0.323 4.662 4.340 -0.000 0.000 0.253 270 Q C -2.330 173.661 176.000 -0.016 0.000 1.050 270 Q CA -1.516 54.284 55.803 -0.005 0.000 0.912 270 Q CB 1.093 29.829 28.738 -0.002 0.000 1.258 270 Q HN 0.303 nan 8.270 nan 0.000 0.443 271 P HA 0.078 nan 4.420 nan 0.000 0.277 271 P C 0.892 178.156 177.300 -0.059 0.000 1.240 271 P CA -0.636 62.443 63.100 -0.035 0.000 0.798 271 P CB 0.968 32.655 31.700 -0.022 0.000 0.979 272 L N 0.375 121.537 121.223 -0.102 0.000 2.017 272 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 272 L C 1.363 178.177 176.870 -0.093 0.000 1.073 272 L CA 2.194 56.941 54.840 -0.156 0.000 0.745 272 L CB -1.754 40.139 42.059 -0.276 0.000 0.894 272 L HN 0.630 nan 8.230 nan 0.000 0.432 273 G N -1.768 106.995 108.800 -0.061 0.000 2.682 273 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 273 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 273 G C -1.181 173.720 174.900 0.002 0.000 1.425 273 G CA -0.673 44.417 45.100 -0.017 0.000 0.807 273 G HN 0.036 nan 8.290 nan 0.000 0.482 274 R N -0.550 119.971 120.500 0.035 0.000 2.668 274 R HA 0.684 5.024 4.340 -0.000 0.000 0.279 274 R C -0.672 175.655 176.300 0.046 0.000 0.976 274 R CA -0.773 55.350 56.100 0.039 0.000 0.978 274 R CB 1.196 31.529 30.300 0.055 0.000 1.133 274 R HN 0.384 nan 8.270 nan 0.000 0.484 275 I N 4.757 125.345 120.570 0.030 0.000 2.315 275 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 275 I C 1.060 177.190 176.117 0.022 0.000 1.006 275 I CA -0.381 60.935 61.300 0.027 0.000 1.265 275 I CB 1.821 39.830 38.000 0.015 0.000 1.387 275 I HN 0.613 nan 8.210 nan 0.000 0.475 276 V N 3.347 123.250 119.914 -0.017 0.000 3.048 276 V HA 0.273 4.393 4.120 -0.000 0.000 0.241 276 V C 0.569 176.593 176.094 -0.117 0.000 1.129 276 V CA 1.111 63.364 62.300 -0.079 0.000 1.128 276 V CB 0.777 32.511 31.823 -0.149 0.000 0.849 276 V HN 0.792 nan 8.190 nan 0.000 0.475 277 S N -0.254 115.379 115.700 -0.111 0.000 2.643 277 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 277 S C -1.232 173.461 174.600 0.154 0.000 1.166 277 S CA -0.131 58.051 58.200 -0.030 0.000 0.815 277 S CB 1.629 64.711 63.200 -0.197 0.000 1.139 277 S HN 1.265 nan 8.310 nan 0.000 0.472 278 W N 0.057 121.309 121.300 -0.080 0.000 3.019 278 W HA 0.861 5.521 4.660 -0.000 0.000 0.412 278 W C -1.423 175.076 176.519 -0.033 0.000 1.087 278 W CA -0.863 56.455 57.345 -0.044 0.000 1.170 278 W CB 0.749 30.196 29.460 -0.022 0.000 1.483 278 W HN 1.612 nan 8.180 nan 0.000 0.606 279 A N 0.631 123.338 122.820 -0.188 0.000 2.581 279 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 279 A C -1.705 175.814 177.584 -0.109 0.000 1.035 279 A CA -0.093 51.620 52.037 -0.539 0.000 0.684 279 A CB 1.103 19.918 19.000 -0.308 0.000 1.282 279 A HN 0.873 nan 8.150 nan 0.000 0.417 280 T N 0.603 115.054 114.554 -0.171 0.000 2.991 280 T HA 0.635 4.985 4.350 -0.000 0.000 0.303 280 T C -1.315 173.383 174.700 -0.003 0.000 1.015 280 T CA -0.208 61.927 62.100 0.058 0.000 1.007 280 T CB 0.984 70.011 68.868 0.265 0.000 1.034 280 T HN 1.309 nan 8.240 nan 0.000 0.446 281 V N 2.823 122.748 119.914 0.018 0.000 3.126 281 V HA 0.935 5.055 4.120 -0.000 0.000 0.314 281 V C 0.699 176.807 176.094 0.023 0.000 1.138 281 V CA -0.779 61.523 62.300 0.003 0.000 1.034 281 V CB 2.363 34.179 31.823 -0.011 0.000 1.075 281 V HN 1.031 nan 8.190 nan 0.000 0.442 282 G N 0.291 109.098 108.800 0.012 0.000 2.416 282 G HA2 0.708 4.667 3.960 -0.000 0.000 0.329 282 G HA3 0.708 4.667 3.960 -0.000 0.000 0.329 282 G C -0.894 174.011 174.900 0.008 0.000 1.173 282 G CA -0.403 44.705 45.100 0.013 0.000 0.929 282 G HN 0.998 nan 8.290 nan 0.000 0.475 283 V N -0.918 119.005 119.914 0.014 0.000 3.126 283 V HA 0.599 4.719 4.120 -0.000 0.000 0.314 283 V C -0.066 176.032 176.094 0.007 0.000 1.138 283 V CA -1.382 60.926 62.300 0.015 0.000 1.034 283 V CB 1.910 33.752 31.823 0.031 0.000 1.075 283 V HN 0.621 nan 8.190 nan 0.000 0.442 284 D N 2.137 122.542 120.400 0.009 0.000 2.581 284 D HA 0.060 4.700 4.640 -0.000 0.000 0.238 284 D C -1.607 174.708 176.300 0.024 0.000 1.145 284 D CA -0.502 53.503 54.000 0.008 0.000 0.866 284 D CB 1.851 42.659 40.800 0.013 0.000 1.151 284 D HN 0.414 nan 8.370 nan 0.000 0.500 285 P HA -0.171 nan 4.420 nan 0.000 0.215 285 P C 1.191 178.555 177.300 0.106 0.000 1.157 285 P CA 1.469 64.619 63.100 0.084 0.000 0.874 285 P CB 0.197 31.959 31.700 0.105 0.000 0.790 286 K N -0.509 119.926 120.400 0.058 0.000 2.144 286 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 286 K C 0.818 177.421 176.600 0.005 0.000 1.047 286 K CA 1.593 57.869 56.287 -0.019 0.000 0.927 286 K CB -0.569 31.843 32.500 -0.147 0.000 0.716 286 K HN 0.176 nan 8.250 nan 0.000 0.454 287 V N -0.567 119.357 119.914 0.016 0.000 2.446 287 V HA 0.166 4.286 4.120 -0.000 0.000 0.257 287 V C 0.622 176.735 176.094 0.032 0.000 1.036 287 V CA -0.615 61.698 62.300 0.021 0.000 1.196 287 V CB 0.345 32.201 31.823 0.055 0.000 1.446 287 V HN 0.142 nan 8.190 nan 0.000 0.558 288 M N 0.967 120.586 119.600 0.032 0.000 2.319 288 M HA 0.316 4.796 4.480 -0.000 0.000 0.265 288 M C 1.770 178.095 176.300 0.041 0.000 1.068 288 M CA 2.160 57.490 55.300 0.049 0.000 1.118 288 M CB -1.166 31.480 32.600 0.076 0.000 1.395 288 M HN 0.336 nan 8.290 nan 0.000 0.435 289 G N 0.448 109.258 108.800 0.016 0.000 2.498 289 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 289 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 289 G C 1.535 176.421 174.900 -0.024 0.000 1.119 289 G CA 1.235 46.338 45.100 0.006 0.000 0.766 289 G HN 0.690 nan 8.290 nan 0.000 0.552 290 T N -1.956 112.590 114.554 -0.014 0.000 3.113 290 T HA 0.204 4.554 4.350 -0.000 0.000 0.256 290 T C 2.338 177.042 174.700 0.007 0.000 1.131 290 T CA 0.983 63.073 62.100 -0.018 0.000 1.074 290 T CB 0.075 68.977 68.868 0.056 0.000 0.944 290 T HN 0.173 nan 8.240 nan 0.000 0.516 291 G N 3.051 111.866 108.800 0.025 0.000 2.574 291 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 291 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 291 G C -0.538 174.384 174.900 0.037 0.000 1.173 291 G CA 0.975 46.097 45.100 0.038 0.000 0.772 291 G HN 0.466 nan 8.290 nan 0.000 0.585 292 P HA -0.054 nan 4.420 nan 0.000 0.220 292 P C 1.716 179.037 177.300 0.035 0.000 1.144 292 P CA 0.689 63.828 63.100 0.065 0.000 0.800 292 P CB -0.034 31.716 31.700 0.082 0.000 0.772 293 I N 0.698 121.258 120.570 -0.017 0.000 2.094 293 I HA -0.103 4.067 4.170 -0.000 0.000 0.234 293 I C -0.374 175.725 176.117 -0.031 0.000 1.063 293 I CA 1.619 62.883 61.300 -0.059 0.000 1.328 293 I CB -1.962 36.004 38.000 -0.057 0.000 1.058 293 I HN 0.010 nan 8.210 nan 0.000 0.400 294 P HA -0.126 nan 4.420 nan 0.000 0.220 294 P C 1.197 178.493 177.300 -0.007 0.000 1.148 294 P CA 1.749 64.844 63.100 -0.009 0.000 0.803 294 P CB 0.027 31.727 31.700 -0.001 0.000 0.782 295 A N -0.220 122.608 122.820 0.013 0.000 1.970 295 A HA -0.031 4.288 4.320 -0.000 0.000 0.216 295 A C 2.501 180.110 177.584 0.042 0.000 1.170 295 A CA 1.447 53.498 52.037 0.025 0.000 0.645 295 A CB -1.235 17.799 19.000 0.058 0.000 0.816 295 A HN 0.130 nan 8.150 nan 0.000 0.447 296 S N -0.766 114.972 115.700 0.064 0.000 2.371 296 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 296 S C 2.114 176.753 174.600 0.065 0.000 1.029 296 S CA 0.875 59.141 58.200 0.111 0.000 0.978 296 S CB -0.244 63.065 63.200 0.180 0.000 0.833 296 S HN 0.577 nan 8.310 nan 0.000 0.466 297 R N 1.033 121.542 120.500 0.015 0.000 2.083 297 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 297 R C 2.307 178.598 176.300 -0.016 0.000 1.137 297 R CA 1.069 57.168 56.100 -0.002 0.000 0.951 297 R CB -0.130 30.157 30.300 -0.022 0.000 0.851 297 R HN 0.121 nan 8.270 nan 0.000 0.434 298 K N 0.045 120.422 120.400 -0.039 0.000 2.167 298 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 298 K C 1.885 178.417 176.600 -0.114 0.000 1.052 298 K CA 1.059 57.297 56.287 -0.082 0.000 0.956 298 K CB 0.040 32.473 32.500 -0.111 0.000 0.735 298 K HN 0.128 nan 8.250 nan 0.000 0.451 299 A N 1.111 123.877 122.820 -0.090 0.000 1.898 299 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 299 A C 2.207 179.720 177.584 -0.117 0.000 1.181 299 A CA 1.020 52.994 52.037 -0.105 0.000 0.620 299 A CB -0.499 18.489 19.000 -0.021 0.000 0.819 299 A HN 0.226 nan 8.150 nan 0.000 0.442 300 L N -0.940 120.263 121.223 -0.033 0.000 2.201 300 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 300 L C 2.587 179.450 176.870 -0.013 0.000 1.105 300 L CA 1.359 56.209 54.840 0.017 0.000 0.775 300 L CB -0.284 41.854 42.059 0.130 0.000 0.913 300 L HN 0.556 nan 8.230 nan 0.000 0.440 301 E N 0.128 120.305 120.200 -0.038 0.000 2.076 301 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 301 E C 2.302 178.854 176.600 -0.081 0.000 0.979 301 E CA 0.532 56.910 56.400 -0.038 0.000 0.807 301 E CB 0.244 29.920 29.700 -0.039 0.000 0.761 301 E HN 0.362 nan 8.360 nan 0.000 0.454 302 R N 0.337 120.760 120.500 -0.129 0.000 2.075 302 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 302 R C 2.475 178.664 176.300 -0.185 0.000 1.140 302 R CA 1.355 57.364 56.100 -0.152 0.000 0.928 302 R CB -0.492 29.693 30.300 -0.191 0.000 0.834 302 R HN 0.131 nan 8.270 nan 0.000 0.429 303 A N -0.241 122.395 122.820 -0.308 0.000 1.940 303 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 303 A C 1.742 179.122 177.584 -0.340 0.000 1.190 303 A CA 2.201 53.920 52.037 -0.530 0.000 0.647 303 A CB -0.929 17.377 19.000 -1.156 0.000 0.821 303 A HN 0.643 nan 8.150 nan 0.000 0.457 304 G N -5.047 103.655 108.800 -0.163 0.000 2.148 304 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.203 304 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.203 304 G C -0.322 174.747 174.900 0.282 0.000 0.993 304 G CA 0.017 45.151 45.100 0.056 0.000 0.661 304 G HN 0.454 nan 8.290 nan 0.000 0.518 305 W N 1.521 122.838 121.300 0.028 0.000 2.512 305 W HA 0.721 5.381 4.660 -0.000 0.000 0.335 305 W C 0.810 177.353 176.519 0.041 0.000 1.088 305 W CA -1.625 55.742 57.345 0.036 0.000 1.236 305 W CB 0.685 30.173 29.460 0.047 0.000 1.307 305 W HN 0.018 nan 8.180 nan 0.000 0.567 306 K N 1.022 121.580 120.400 0.263 0.000 2.462 306 K HA 0.244 4.564 4.320 -0.000 0.000 0.257 306 K C 1.052 177.779 176.600 0.211 0.000 1.062 306 K CA -0.364 56.028 56.287 0.175 0.000 0.923 306 K CB 0.484 33.050 32.500 0.109 0.000 1.210 306 K HN 0.279 nan 8.250 nan 0.000 0.502 307 I N -0.026 120.647 120.570 0.171 0.000 3.081 307 I HA -0.012 4.158 4.170 -0.000 0.000 0.274 307 I C 2.116 178.362 176.117 0.215 0.000 1.178 307 I CA 0.669 62.109 61.300 0.233 0.000 1.460 307 I CB -0.152 37.952 38.000 0.173 0.000 1.137 307 I HN 0.803 nan 8.210 nan 0.000 0.443 308 G N 0.363 109.244 108.800 0.136 0.000 2.443 308 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 308 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 308 G C 1.275 176.204 174.900 0.050 0.000 1.131 308 G CA 0.533 45.691 45.100 0.096 0.000 0.775 308 G HN 0.228 nan 8.290 nan 0.000 0.547 309 D N 0.558 120.976 120.400 0.030 0.000 2.133 309 D HA -0.087 4.553 4.640 -0.000 0.000 0.192 309 D C 1.480 177.725 176.300 -0.092 0.000 1.001 309 D CA 0.396 54.358 54.000 -0.063 0.000 0.844 309 D CB -0.198 40.529 40.800 -0.122 0.000 0.944 309 D HN 0.205 nan 8.370 nan 0.000 0.447 310 L N 1.470 122.685 121.223 -0.014 0.000 2.573 310 L HA -0.109 4.231 4.340 -0.000 0.000 0.290 310 L C 1.190 178.025 176.870 -0.059 0.000 1.247 310 L CA 0.409 55.235 54.840 -0.024 0.000 0.876 310 L CB 0.361 42.460 42.059 0.067 0.000 1.123 310 L HN -0.022 nan 8.230 nan 0.000 0.505 311 D N 1.979 122.326 120.400 -0.088 0.000 2.449 311 D HA 0.277 4.917 4.640 -0.000 0.000 0.210 311 D C -0.355 175.893 176.300 -0.088 0.000 1.094 311 D CA 0.335 54.285 54.000 -0.083 0.000 0.846 311 D CB 1.223 41.970 40.800 -0.089 0.000 1.003 311 D HN 0.133 nan 8.370 nan 0.000 0.504 312 L N 0.625 121.788 121.223 -0.100 0.000 2.549 312 L HA 0.328 4.667 4.340 -0.000 0.000 0.259 312 L C -1.708 175.071 176.870 -0.152 0.000 0.934 312 L CA -0.643 54.129 54.840 -0.113 0.000 0.865 312 L CB 2.479 44.496 42.059 -0.070 0.000 1.352 312 L HN -0.336 nan 8.230 nan 0.000 0.410 313 V N 2.914 122.696 119.914 -0.219 0.000 2.808 313 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 313 V C -0.997 174.981 176.094 -0.194 0.000 1.099 313 V CA -0.767 61.354 62.300 -0.298 0.000 0.920 313 V CB 2.184 33.582 31.823 -0.708 0.000 1.014 313 V HN 0.616 nan 8.190 nan 0.000 0.425 314 E N 2.909 123.043 120.200 -0.109 0.000 2.145 314 E HA 0.700 5.050 4.350 -0.000 0.000 0.270 314 E C -0.473 176.124 176.600 -0.004 0.000 0.906 314 E CA -0.438 55.941 56.400 -0.036 0.000 0.761 314 E CB 2.256 31.965 29.700 0.014 0.000 1.116 314 E HN 0.806 nan 8.360 nan 0.000 0.408 315 A N 4.037 126.878 122.820 0.034 0.000 2.483 315 A HA 0.247 4.567 4.320 -0.000 0.000 0.308 315 A C 0.041 177.682 177.584 0.095 0.000 1.291 315 A CA -0.824 51.277 52.037 0.106 0.000 0.774 315 A CB -0.043 19.076 19.000 0.199 0.000 1.134 315 A HN 0.619 nan 8.150 nan 0.000 0.471 316 N N 1.995 120.731 118.700 0.059 0.000 2.217 316 N HA -0.049 4.690 4.740 -0.000 0.000 0.268 316 N C -0.125 175.373 175.510 -0.020 0.000 1.290 316 N CA 0.797 53.850 53.050 0.005 0.000 0.831 316 N CB 0.397 38.868 38.487 -0.027 0.000 1.057 316 N HN 0.615 nan 8.380 nan 0.000 0.481 317 E N 3.120 123.306 120.200 -0.024 0.000 1.932 317 E HA 0.223 4.573 4.350 -0.000 0.000 0.259 317 E C 0.497 176.961 176.600 -0.227 0.000 1.099 317 E CA -0.469 55.920 56.400 -0.019 0.000 0.970 317 E CB 0.540 30.346 29.700 0.176 0.000 1.143 317 E HN 0.691 nan 8.360 nan 0.000 0.441 318 A N 3.323 125.950 122.820 -0.320 0.000 1.877 318 A HA -0.029 4.290 4.320 -0.000 0.000 0.216 318 A C 0.305 177.436 177.584 -0.755 0.000 1.186 318 A CA 1.194 52.885 52.037 -0.578 0.000 0.620 318 A CB 0.017 18.873 19.000 -0.240 0.000 0.822 318 A HN 0.439 nan 8.150 nan 0.000 0.443 319 F N -4.636 115.264 119.950 -0.084 0.000 2.675 319 F HA 0.614 5.141 4.527 -0.000 0.000 0.324 319 F C 1.053 176.772 175.800 -0.135 0.000 1.106 319 F CA -0.349 57.618 58.000 -0.055 0.000 0.970 319 F CB 1.522 40.489 39.000 -0.055 0.000 1.385 319 F HN -0.022 nan 8.300 nan 0.000 0.489 320 A N 0.127 122.990 122.820 0.071 0.000 2.044 320 A HA 0.363 4.683 4.320 -0.000 0.000 0.213 320 A C 1.917 179.355 177.584 -0.244 0.000 1.169 320 A CA 1.104 53.026 52.037 -0.192 0.000 0.724 320 A CB -0.914 18.085 19.000 -0.003 0.000 0.840 320 A HN 0.786 nan 8.150 nan 0.000 0.463 321 A N 0.851 123.622 122.820 -0.080 0.000 1.858 321 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 321 A C 2.176 179.642 177.584 -0.197 0.000 1.190 321 A CA 2.033 54.000 52.037 -0.117 0.000 0.617 321 A CB -0.677 18.273 19.000 -0.083 0.000 0.827 321 A HN 0.658 nan 8.150 nan 0.000 0.443 322 Q N -0.079 119.636 119.800 -0.141 0.000 2.119 322 Q HA 0.151 4.490 4.340 -0.000 0.000 0.201 322 Q C 1.895 177.750 176.000 -0.241 0.000 0.972 322 Q CA 2.016 57.716 55.803 -0.172 0.000 0.847 322 Q CB -0.848 27.867 28.738 -0.039 0.000 0.903 322 Q HN 0.464 nan 8.270 nan 0.000 0.433 323 A N 0.719 123.370 122.820 -0.281 0.000 1.855 323 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 323 A C 2.369 179.742 177.584 -0.352 0.000 1.191 323 A CA 1.347 53.187 52.037 -0.327 0.000 0.613 323 A CB -1.171 17.479 19.000 -0.582 0.000 0.829 323 A HN 0.634 nan 8.150 nan 0.000 0.442 324 C N -0.666 118.338 119.300 -0.494 0.000 2.411 324 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 324 C C 3.234 178.054 174.990 -0.284 0.000 1.288 324 C CA 0.702 59.542 59.018 -0.296 0.000 1.764 324 C CB -1.511 26.083 27.740 -0.244 0.000 1.974 324 C HN 0.686 nan 8.230 nan 0.000 0.498 325 A N 0.332 122.878 122.820 -0.457 0.000 1.929 325 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 325 A C 2.249 179.383 177.584 -0.751 0.000 1.176 325 A CA 1.830 53.351 52.037 -0.860 0.000 0.628 325 A CB -0.571 17.666 19.000 -1.272 0.000 0.816 325 A HN 0.381 nan 8.150 nan 0.000 0.444 326 V N 0.855 120.505 119.914 -0.440 0.000 2.667 326 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 326 V C 2.094 178.058 176.094 -0.217 0.000 1.065 326 V CA 1.776 63.907 62.300 -0.281 0.000 1.083 326 V CB -0.870 30.890 31.823 -0.104 0.000 0.692 326 V HN 0.513 nan 8.190 nan 0.000 0.468 327 N N 0.143 118.793 118.700 -0.084 0.000 2.270 327 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 327 N C 1.829 177.305 175.510 -0.056 0.000 1.016 327 N CA 1.084 54.185 53.050 0.084 0.000 0.870 327 N CB -0.015 38.598 38.487 0.211 0.000 0.979 327 N HN 0.466 nan 8.380 nan 0.000 0.431 328 K N 0.410 120.738 120.400 -0.120 0.000 2.029 328 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 328 K C 1.453 178.022 176.600 -0.052 0.000 1.042 328 K CA 0.942 57.200 56.287 -0.048 0.000 0.949 328 K CB -0.051 32.450 32.500 0.001 0.000 0.740 328 K HN -0.066 nan 8.250 nan 0.000 0.442 329 D N 0.352 120.700 120.400 -0.088 0.000 2.117 329 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 329 D C 1.697 177.916 176.300 -0.136 0.000 0.987 329 D CA 1.062 55.068 54.000 0.010 0.000 0.829 329 D CB 0.127 40.987 40.800 0.101 0.000 0.961 329 D HN 0.080 nan 8.370 nan 0.000 0.460 330 L N -0.867 120.147 121.223 -0.347 0.000 2.156 330 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 330 L C 1.813 178.428 176.870 -0.425 0.000 1.095 330 L CA 0.740 55.253 54.840 -0.545 0.000 0.770 330 L CB -0.437 40.904 42.059 -1.196 0.000 0.914 330 L HN 0.285 nan 8.230 nan 0.000 0.439 331 G N -0.235 108.368 108.800 -0.329 0.000 2.179 331 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.257 331 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.257 331 G C -0.143 174.785 174.900 0.046 0.000 1.010 331 G CA 0.263 45.309 45.100 -0.091 0.000 0.736 331 G HN 0.385 nan 8.290 nan 0.000 0.513 332 W N 0.102 121.424 121.300 0.036 0.000 2.161 332 W HA 0.664 5.324 4.660 -0.000 0.000 0.344 332 W C 0.041 176.579 176.519 0.032 0.000 1.262 332 W CA -2.700 54.665 57.345 0.034 0.000 1.270 332 W CB 0.355 29.838 29.460 0.038 0.000 1.126 332 W HN 0.063 nan 8.180 nan 0.000 0.598 333 D N 3.618 124.189 120.400 0.285 0.000 2.451 333 D HA -0.025 4.615 4.640 -0.000 0.000 0.254 333 D C -1.044 175.327 176.300 0.119 0.000 1.204 333 D CA -1.012 53.078 54.000 0.151 0.000 0.896 333 D CB 1.111 41.954 40.800 0.073 0.000 1.136 333 D HN 0.185 nan 8.370 nan 0.000 0.499 334 P HA -0.084 nan 4.420 nan 0.000 0.242 334 P C 1.097 178.406 177.300 0.015 0.000 1.197 334 P CA 0.391 63.553 63.100 0.103 0.000 0.765 334 P CB 0.117 31.903 31.700 0.144 0.000 0.936 335 S N 0.564 116.265 115.700 0.002 0.000 2.428 335 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 335 S C 1.813 176.378 174.600 -0.058 0.000 1.014 335 S CA 0.600 58.784 58.200 -0.027 0.000 0.957 335 S CB -1.355 61.836 63.200 -0.016 0.000 0.784 335 S HN 0.352 nan 8.310 nan 0.000 0.499 336 I N -0.570 119.952 120.570 -0.079 0.000 3.883 336 I HA 0.417 4.587 4.170 -0.000 0.000 0.326 336 I C -0.651 175.362 176.117 -0.173 0.000 1.283 336 I CA -0.430 60.800 61.300 -0.117 0.000 1.161 336 I CB 0.294 38.222 38.000 -0.120 0.000 1.012 336 I HN -0.011 nan 8.210 nan 0.000 0.421 337 V N 3.003 122.815 119.914 -0.169 0.000 2.370 337 V HA 0.333 4.453 4.120 -0.000 0.000 0.283 337 V C -0.198 175.835 176.094 -0.102 0.000 1.023 337 V CA -0.556 61.631 62.300 -0.189 0.000 0.857 337 V CB 0.524 32.233 31.823 -0.191 0.000 0.985 337 V HN 0.560 nan 8.190 nan 0.000 0.443 338 N N 2.566 121.216 118.700 -0.083 0.000 2.714 338 N HA -0.153 4.587 4.740 -0.000 0.000 0.253 338 N C 0.685 176.149 175.510 -0.078 0.000 1.024 338 N CA 0.845 53.863 53.050 -0.053 0.000 0.726 338 N CB -1.245 37.222 38.487 -0.034 0.000 0.908 338 N HN 0.453 nan 8.380 nan 0.000 0.542 339 V N -0.061 119.804 119.914 -0.080 0.000 2.343 339 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 339 V C 1.485 177.518 176.094 -0.100 0.000 1.051 339 V CA 1.630 63.875 62.300 -0.091 0.000 1.036 339 V CB -0.125 31.646 31.823 -0.087 0.000 0.654 339 V HN 0.574 nan 8.190 nan 0.000 0.451 340 N N 0.530 119.170 118.700 -0.099 0.000 2.466 340 N HA 0.265 5.004 4.740 -0.000 0.000 0.251 340 N C 0.710 176.211 175.510 -0.015 0.000 1.164 340 N CA 0.864 53.823 53.050 -0.152 0.000 0.888 340 N CB 0.320 38.628 38.487 -0.298 0.000 1.177 340 N HN 0.541 nan 8.380 nan 0.000 0.498 341 G N -0.551 108.236 108.800 -0.022 0.000 2.804 341 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.230 341 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.230 341 G C -0.033 174.897 174.900 0.050 0.000 1.386 341 G CA -0.450 44.654 45.100 0.007 0.000 0.875 341 G HN 0.526 nan 8.290 nan 0.000 0.557 342 G N -2.911 105.919 108.800 0.051 0.000 3.135 342 G HA2 0.799 4.759 3.960 -0.000 0.000 0.278 342 G HA3 0.799 4.759 3.960 -0.000 0.000 0.278 342 G C 1.055 176.000 174.900 0.075 0.000 1.302 342 G CA 0.987 46.131 45.100 0.074 0.000 0.880 342 G HN 2.002 nan 8.290 nan 0.000 0.574 343 A N -0.790 122.058 122.820 0.045 0.000 2.125 343 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 343 A C 2.245 179.857 177.584 0.047 0.000 1.156 343 A CA 1.231 53.275 52.037 0.013 0.000 0.671 343 A CB -0.596 18.337 19.000 -0.113 0.000 0.794 343 A HN 0.505 nan 8.150 nan 0.000 0.459 344 I N -0.380 120.237 120.570 0.078 0.000 2.099 344 I HA -0.321 3.849 4.170 -0.000 0.000 0.239 344 I C 2.970 179.193 176.117 0.177 0.000 1.066 344 I CA 1.396 62.770 61.300 0.123 0.000 1.324 344 I CB -0.400 37.691 38.000 0.150 0.000 1.037 344 I HN 0.371 nan 8.210 nan 0.000 0.401 345 A N 0.872 123.765 122.820 0.123 0.000 1.835 345 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 345 A C 2.287 179.968 177.584 0.161 0.000 1.210 345 A CA 1.192 53.290 52.037 0.101 0.000 0.605 345 A CB -0.896 18.135 19.000 0.052 0.000 0.860 345 A HN 0.311 nan 8.150 nan 0.000 0.447 346 I N -0.848 119.788 120.570 0.110 0.000 2.151 346 I HA -0.012 4.158 4.170 -0.000 0.000 0.243 346 I C 1.447 177.624 176.117 0.099 0.000 1.080 346 I CA 1.416 62.743 61.300 0.046 0.000 1.339 346 I CB -0.545 37.455 38.000 -0.001 0.000 1.039 346 I HN 0.630 nan 8.210 nan 0.000 0.409 347 G N -1.027 107.834 108.800 0.101 0.000 2.371 347 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.663 347 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.663 347 G C -1.177 173.729 174.900 0.009 0.000 1.311 347 G CA -0.631 44.441 45.100 -0.047 0.000 0.985 347 G HN 0.309 nan 8.290 nan 0.000 0.566 348 H N 0.960 119.916 119.070 -0.190 0.000 2.490 348 H HA 0.503 5.059 4.556 -0.000 0.000 0.230 348 H C -2.471 172.776 175.328 -0.136 0.000 1.417 348 H CA -1.672 54.291 56.048 -0.142 0.000 1.449 348 H CB 1.260 30.925 29.762 -0.163 0.000 1.649 348 H HN 0.419 nan 8.280 nan 0.000 0.519 349 P HA 0.063 nan 4.420 nan 0.000 0.273 349 P C 1.226 178.391 177.300 -0.225 0.000 1.319 349 P CA 0.051 63.053 63.100 -0.162 0.000 0.885 349 P CB 0.570 32.224 31.700 -0.077 0.000 1.015 350 I N 3.034 123.392 120.570 -0.353 0.000 2.065 350 I HA -0.306 3.864 4.170 -0.000 0.000 0.236 350 I C 2.657 178.675 176.117 -0.165 0.000 1.028 350 I CA 2.379 63.453 61.300 -0.377 0.000 1.299 350 I CB -1.287 36.537 38.000 -0.293 0.000 1.015 350 I HN 0.338 nan 8.210 nan 0.000 0.396 351 G N -0.204 108.525 108.800 -0.119 0.000 2.450 351 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 351 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 351 G C 1.694 176.555 174.900 -0.065 0.000 1.130 351 G CA 0.893 45.947 45.100 -0.077 0.000 0.760 351 G HN 0.563 nan 8.290 nan 0.000 0.557 352 A N 0.198 122.977 122.820 -0.068 0.000 2.081 352 A HA 0.283 4.603 4.320 -0.000 0.000 0.214 352 A C 2.569 180.144 177.584 -0.015 0.000 1.158 352 A CA 1.535 53.542 52.037 -0.050 0.000 0.724 352 A CB -0.226 18.738 19.000 -0.060 0.000 0.826 352 A HN 0.240 nan 8.150 nan 0.000 0.463 353 S N 0.015 115.718 115.700 0.004 0.000 2.400 353 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 353 S C 1.972 176.615 174.600 0.071 0.000 1.025 353 S CA 1.297 59.539 58.200 0.071 0.000 0.993 353 S CB -0.417 62.901 63.200 0.196 0.000 0.808 353 S HN 0.758 nan 8.310 nan 0.000 0.478 354 G N 0.744 109.576 108.800 0.054 0.000 2.421 354 G HA2 0.072 4.032 3.960 -0.000 0.000 0.217 354 G HA3 0.072 4.032 3.960 -0.000 0.000 0.217 354 G C 1.443 176.362 174.900 0.031 0.000 1.143 354 G CA 0.683 45.811 45.100 0.047 0.000 0.784 354 G HN 0.563 nan 8.290 nan 0.000 0.541 355 A N 0.234 123.062 122.820 0.012 0.000 2.066 355 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 355 A C 2.340 179.945 177.584 0.036 0.000 1.157 355 A CA 1.085 53.128 52.037 0.010 0.000 0.670 355 A CB -0.287 18.703 19.000 -0.016 0.000 0.804 355 A HN 0.234 nan 8.150 nan 0.000 0.453 356 R N 0.387 120.911 120.500 0.039 0.000 2.061 356 R HA -0.113 4.226 4.340 -0.000 0.000 0.230 356 R C 2.136 178.484 176.300 0.081 0.000 1.140 356 R CA 1.949 58.082 56.100 0.055 0.000 0.940 356 R CB -0.603 29.724 30.300 0.046 0.000 0.839 356 R HN 0.757 nan 8.270 nan 0.000 0.429 357 I N -0.814 119.800 120.570 0.074 0.000 2.676 357 I HA -0.135 4.035 4.170 -0.000 0.000 0.259 357 I C 2.091 178.253 176.117 0.075 0.000 1.194 357 I CA 0.827 62.174 61.300 0.078 0.000 1.473 357 I CB -0.260 37.779 38.000 0.066 0.000 1.096 357 I HN 0.036 nan 8.210 nan 0.000 0.443 358 L N 1.972 123.235 121.223 0.067 0.000 2.056 358 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 358 L C 2.219 179.137 176.870 0.080 0.000 1.078 358 L CA 1.817 56.691 54.840 0.057 0.000 0.749 358 L CB -1.163 40.917 42.059 0.036 0.000 0.901 358 L HN 0.282 nan 8.230 nan 0.000 0.433 359 N N -1.328 117.449 118.700 0.128 0.000 2.084 359 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 359 N C 1.520 177.230 175.510 0.333 0.000 1.030 359 N CA 1.967 55.169 53.050 0.253 0.000 0.849 359 N CB -0.018 38.625 38.487 0.259 0.000 1.012 359 N HN 0.423 nan 8.380 nan 0.000 0.423 360 T N 2.166 116.859 114.554 0.231 0.000 2.684 360 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 360 T C 2.010 176.806 174.700 0.159 0.000 1.036 360 T CA 0.893 63.124 62.100 0.217 0.000 1.148 360 T CB -0.389 68.592 68.868 0.188 0.000 0.863 360 T HN 0.164 nan 8.240 nan 0.000 0.436 361 L N 0.521 121.805 121.223 0.102 0.000 2.046 361 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 361 L C 2.150 179.038 176.870 0.029 0.000 1.077 361 L CA 1.547 56.416 54.840 0.049 0.000 0.747 361 L CB -0.441 41.635 42.059 0.029 0.000 0.896 361 L HN 0.213 nan 8.230 nan 0.000 0.432 362 L N -1.721 119.505 121.223 0.005 0.000 2.217 362 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 362 L C 1.987 178.730 176.870 -0.212 0.000 1.107 362 L CA 0.972 55.735 54.840 -0.128 0.000 0.783 362 L CB -0.336 41.579 42.059 -0.239 0.000 0.919 362 L HN 0.219 nan 8.230 nan 0.000 0.442 363 F N -0.609 119.352 119.950 0.018 0.000 2.473 363 F HA -0.058 4.469 4.527 -0.000 0.000 0.294 363 F C 2.501 178.299 175.800 -0.004 0.000 1.103 363 F CA 0.477 58.485 58.000 0.013 0.000 1.442 363 F CB 0.207 39.224 39.000 0.028 0.000 1.097 363 F HN -0.002 nan 8.300 nan 0.000 0.547 364 E N 0.247 120.533 120.200 0.143 0.000 2.250 364 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 364 E C 2.070 178.680 176.600 0.017 0.000 0.986 364 E CA 0.913 57.346 56.400 0.056 0.000 0.849 364 E CB -0.152 29.561 29.700 0.022 0.000 0.797 364 E HN 0.302 nan 8.360 nan 0.000 0.482 365 M N 0.028 119.631 119.600 0.005 0.000 2.132 365 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 365 M C 2.268 178.557 176.300 -0.020 0.000 1.065 365 M CA 1.539 56.828 55.300 -0.018 0.000 1.122 365 M CB -0.126 32.457 32.600 -0.029 0.000 1.365 365 M HN 0.005 nan 8.290 nan 0.000 0.411 366 K N 0.333 120.721 120.400 -0.021 0.000 2.009 366 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 366 K C 2.091 178.696 176.600 0.008 0.000 1.049 366 K CA 1.741 58.020 56.287 -0.013 0.000 0.929 366 K CB -0.169 32.322 32.500 -0.015 0.000 0.714 366 K HN 0.155 nan 8.250 nan 0.000 0.440 367 R N 0.702 121.218 120.500 0.027 0.000 2.081 367 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 367 R C 2.328 178.627 176.300 -0.001 0.000 1.131 367 R CA 2.143 58.255 56.100 0.020 0.000 0.960 367 R CB -0.129 30.185 30.300 0.024 0.000 0.856 367 R HN 0.322 nan 8.270 nan 0.000 0.436 368 R N -1.566 118.928 120.500 -0.010 0.000 2.237 368 R HA 0.196 4.536 4.340 -0.000 0.000 0.195 368 R C 0.697 176.983 176.300 -0.023 0.000 0.956 368 R CA 0.779 56.867 56.100 -0.021 0.000 1.029 368 R CB 0.333 30.616 30.300 -0.029 0.000 0.972 368 R HN 0.252 nan 8.270 nan 0.000 0.493 369 G N 0.545 109.331 108.800 -0.023 0.000 2.255 369 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.239 369 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.239 369 G C -0.078 174.801 174.900 -0.036 0.000 1.083 369 G CA -0.129 44.955 45.100 -0.026 0.000 0.826 369 G HN 0.643 nan 8.290 nan 0.000 0.493 370 A N -0.374 122.422 122.820 -0.039 0.000 2.320 370 A HA 0.772 5.092 4.320 -0.000 0.000 0.287 370 A C 1.271 178.821 177.584 -0.056 0.000 1.181 370 A CA 0.207 52.213 52.037 -0.052 0.000 0.831 370 A CB 0.416 19.385 19.000 -0.051 0.000 1.102 370 A HN 0.539 nan 8.150 nan 0.000 0.513 371 R N 1.210 121.662 120.500 -0.081 0.000 2.119 371 R HA 0.033 4.373 4.340 -0.000 0.000 0.222 371 R C -0.211 176.022 176.300 -0.112 0.000 1.088 371 R CA 1.021 57.065 56.100 -0.093 0.000 0.984 371 R CB -0.035 30.190 30.300 -0.125 0.000 0.884 371 R HN 0.605 nan 8.270 nan 0.000 0.447 372 K N 0.777 121.084 120.400 -0.155 0.000 2.604 372 K HA 0.356 4.676 4.320 -0.000 0.000 0.247 372 K C -0.718 175.877 176.600 -0.008 0.000 0.956 372 K CA -0.461 55.714 56.287 -0.187 0.000 0.896 372 K CB 2.257 34.350 32.500 -0.677 0.000 1.131 372 K HN 0.103 nan 8.250 nan 0.000 0.440 373 G N 1.958 110.830 108.800 0.119 0.000 2.491 373 G HA2 0.761 4.721 3.960 -0.000 0.000 0.327 373 G HA3 0.761 4.721 3.960 -0.000 0.000 0.327 373 G C -1.422 173.573 174.900 0.158 0.000 1.189 373 G CA -0.649 44.505 45.100 0.090 0.000 0.956 373 G HN 0.464 nan 8.290 nan 0.000 0.491 374 L N 0.077 121.342 121.223 0.069 0.000 2.505 374 L HA 0.743 5.083 4.340 -0.000 0.000 0.266 374 L C -0.268 176.626 176.870 0.039 0.000 0.954 374 L CA -0.668 54.225 54.840 0.088 0.000 0.852 374 L CB 1.918 44.053 42.059 0.126 0.000 1.282 374 L HN 0.779 nan 8.230 nan 0.000 0.403 375 A N 2.653 125.517 122.820 0.073 0.000 2.340 375 A HA 0.878 5.198 4.320 -0.000 0.000 0.331 375 A C -0.557 177.089 177.584 0.104 0.000 1.140 375 A CA -0.314 51.764 52.037 0.069 0.000 0.801 375 A CB 1.797 20.836 19.000 0.065 0.000 1.234 375 A HN 0.652 nan 8.150 nan 0.000 0.469 376 T N 0.846 115.464 114.554 0.107 0.000 2.942 376 T HA 0.572 4.922 4.350 -0.000 0.000 0.327 376 T C -2.067 172.698 174.700 0.109 0.000 1.360 376 T CA -0.338 61.839 62.100 0.129 0.000 1.055 376 T CB 0.465 69.442 68.868 0.183 0.000 1.261 376 T HN 0.644 nan 8.240 nan 0.000 0.485 377 L N 4.122 125.408 121.223 0.104 0.000 2.476 377 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 377 L C 0.538 177.462 176.870 0.091 0.000 0.965 377 L CA -0.871 54.023 54.840 0.090 0.000 0.845 377 L CB 1.478 43.594 42.059 0.095 0.000 1.259 377 L HN 0.991 nan 8.230 nan 0.000 0.403 378 C N 1.927 121.275 119.300 0.080 0.000 2.689 378 C HA 0.708 5.168 4.460 -0.000 0.000 0.409 378 C C 0.308 175.360 174.990 0.104 0.000 1.293 378 C CA -0.834 58.233 59.018 0.082 0.000 2.136 378 C CB -0.606 27.177 27.740 0.072 0.000 2.719 378 C HN 0.678 nan 8.230 nan 0.000 0.644 379 I N 1.891 122.521 120.570 0.100 0.000 2.647 379 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 379 I C 0.939 177.120 176.117 0.106 0.000 1.078 379 I CA -0.406 60.957 61.300 0.104 0.000 1.048 379 I CB 1.713 39.770 38.000 0.095 0.000 1.239 379 I HN 1.000 nan 8.210 nan 0.000 0.421 380 G N 2.120 110.983 108.800 0.106 0.000 2.441 380 G HA2 0.411 4.371 3.960 -0.000 0.000 0.243 380 G HA3 0.411 4.371 3.960 -0.000 0.000 0.243 380 G C 0.902 175.886 174.900 0.140 0.000 1.281 380 G CA 0.611 45.777 45.100 0.109 0.000 0.854 380 G HN 1.196 nan 8.290 nan 0.000 0.560 381 G N 0.055 108.974 108.800 0.198 0.000 2.241 381 G HA2 0.246 4.206 3.960 -0.000 0.000 0.244 381 G HA3 0.246 4.206 3.960 -0.000 0.000 0.244 381 G C 1.149 176.127 174.900 0.130 0.000 0.998 381 G CA 0.866 46.136 45.100 0.285 0.000 0.621 381 G HN 2.764 nan 8.290 nan 0.000 0.519 382 G N -0.584 108.277 108.800 0.102 0.000 2.871 382 G HA2 0.188 4.148 3.960 -0.000 0.000 0.262 382 G HA3 0.188 4.148 3.960 -0.000 0.000 0.262 382 G C -0.226 174.706 174.900 0.053 0.000 1.126 382 G CA 0.721 45.858 45.100 0.062 0.000 1.130 382 G HN 1.163 nan 8.290 nan 0.000 0.549 383 M N -0.411 119.229 119.600 0.067 0.000 2.667 383 M HA 0.759 5.239 4.480 -0.000 0.000 0.286 383 M C 0.461 176.803 176.300 0.070 0.000 1.270 383 M CA -0.380 54.959 55.300 0.065 0.000 0.826 383 M CB 2.520 35.165 32.600 0.076 0.000 1.743 383 M HN 0.650 nan 8.290 nan 0.000 0.460 384 G N 0.129 108.971 108.800 0.069 0.000 2.519 384 G HA2 0.740 4.700 3.960 -0.000 0.000 0.307 384 G HA3 0.740 4.700 3.960 -0.000 0.000 0.307 384 G C -2.157 172.802 174.900 0.098 0.000 1.266 384 G CA -0.628 44.518 45.100 0.076 0.000 0.970 384 G HN 0.554 nan 8.290 nan 0.000 0.481 385 V N -0.014 119.970 119.914 0.117 0.000 2.888 385 V HA 0.917 5.036 4.120 -0.000 0.000 0.309 385 V C -0.571 175.618 176.094 0.158 0.000 1.114 385 V CA 0.069 62.465 62.300 0.160 0.000 0.940 385 V CB 1.826 33.752 31.823 0.170 0.000 1.021 385 V HN 1.669 nan 8.190 nan 0.000 0.426 386 A N 5.797 128.733 122.820 0.193 0.000 2.609 386 A HA 0.981 5.301 4.320 -0.000 0.000 0.291 386 A C -1.178 176.533 177.584 0.211 0.000 1.096 386 A CA -0.520 51.620 52.037 0.172 0.000 0.684 386 A CB 2.131 21.216 19.000 0.142 0.000 1.282 386 A HN 1.439 nan 8.150 nan 0.000 0.412 387 M N 1.179 120.876 119.600 0.161 0.000 2.265 387 M HA 0.424 4.904 4.480 -0.000 0.000 0.251 387 M C -1.937 174.420 176.300 0.094 0.000 1.005 387 M CA -0.169 55.221 55.300 0.150 0.000 0.998 387 M CB 0.982 33.656 32.600 0.122 0.000 2.070 387 M HN 0.718 nan 8.290 nan 0.000 0.476 388 C N 5.313 124.630 119.300 0.029 0.000 2.514 388 C HA 0.622 5.082 4.460 -0.000 0.000 0.392 388 C C 0.190 175.194 174.990 0.024 0.000 1.294 388 C CA -0.731 58.277 59.018 -0.016 0.000 1.957 388 C CB -0.531 26.983 27.740 -0.378 0.000 2.541 388 C HN 0.616 nan 8.230 nan 0.000 0.569 389 I N 2.510 123.196 120.570 0.194 0.000 2.693 389 I HA 0.505 4.674 4.170 -0.000 0.000 0.303 389 I C 0.016 176.355 176.117 0.370 0.000 1.025 389 I CA -0.471 60.948 61.300 0.198 0.000 1.086 389 I CB 1.598 39.667 38.000 0.114 0.000 1.268 389 I HN 0.725 nan 8.210 nan 0.000 0.440 390 E N 2.680 123.039 120.200 0.265 0.000 2.373 390 E HA 0.206 4.556 4.350 -0.000 0.000 0.251 390 E C -0.643 176.015 176.600 0.096 0.000 0.923 390 E CA -0.251 56.284 56.400 0.225 0.000 0.798 390 E CB 1.285 31.182 29.700 0.328 0.000 1.303 390 E HN 0.633 nan 8.360 nan 0.000 0.412 391 S N 4.333 120.059 115.700 0.044 0.000 2.558 391 S HA 0.094 4.564 4.470 -0.000 0.000 0.293 391 S C 0.050 174.656 174.600 0.010 0.000 1.292 391 S CA 0.030 58.234 58.200 0.008 0.000 1.063 391 S CB 0.296 63.487 63.200 -0.015 0.000 0.831 391 S HN 0.492 nan 8.310 nan 0.000 0.499 392 L N 0.000 121.225 121.223 0.004 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.842 54.840 0.003 0.000 0.813 392 L CB 0.000 42.064 42.059 0.009 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502