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_B 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 0.000 177.312 177.300 0.019 0.000 1.155 3 P CA 0.000 63.111 63.100 0.018 0.000 0.800 3 P CB 0.000 31.712 31.700 0.021 0.000 0.726 4 S N 1.994 117.704 115.700 0.017 0.000 2.474 4 S HA 0.651 5.138 4.470 0.029 0.000 0.321 4 S C -0.372 174.237 174.600 0.014 0.000 1.080 4 S CA -0.522 57.688 58.200 0.018 0.000 1.106 4 S CB 0.105 63.316 63.200 0.019 0.000 0.984 4 S HN 0.273 nan 8.310 nan 0.000 0.464 5 I N 5.617 126.194 120.570 0.013 0.000 2.359 5 I HA 0.404 4.592 4.170 0.029 0.000 0.294 5 I C 0.072 176.192 176.117 0.004 0.000 0.987 5 I CA -0.827 60.476 61.300 0.006 0.000 1.225 5 I CB 1.512 39.512 38.000 0.001 0.000 1.366 5 I HN 0.501 nan 8.210 nan 0.000 0.466 6 V N 4.819 124.733 119.914 -0.000 0.000 2.667 6 V HA 0.633 4.771 4.120 0.029 0.000 0.308 6 V C -0.049 176.037 176.094 -0.014 0.000 1.048 6 V CA -0.809 61.489 62.300 -0.004 0.000 0.928 6 V CB 1.753 33.575 31.823 -0.002 0.000 1.004 6 V HN 0.462 nan 8.190 nan 0.000 0.444 7 I N 3.783 124.340 120.570 -0.021 0.000 2.308 7 I HA 0.387 4.574 4.170 0.029 0.000 0.293 7 I C 1.491 177.587 176.117 -0.035 0.000 1.078 7 I CA 0.077 61.357 61.300 -0.032 0.000 1.292 7 I CB 1.214 39.187 38.000 -0.045 0.000 1.423 7 I HN 0.899 nan 8.210 nan 0.000 0.493 8 A N 4.907 127.713 122.820 -0.023 0.000 1.968 8 A HA 0.022 4.359 4.320 0.029 0.000 0.217 8 A C 1.028 178.602 177.584 -0.017 0.000 1.169 8 A CA 1.334 53.361 52.037 -0.017 0.000 0.638 8 A CB -0.071 18.925 19.000 -0.005 0.000 0.812 8 A HN 0.720 nan 8.150 nan 0.000 0.446 9 S N -3.556 112.137 115.700 -0.013 0.000 2.587 9 S HA 0.746 5.233 4.470 0.029 0.000 0.269 9 S C -0.800 173.819 174.600 0.031 0.000 1.154 9 S CA -0.078 58.131 58.200 0.015 0.000 0.824 9 S CB 1.089 64.317 63.200 0.047 0.000 1.118 9 S HN 1.750 nan 8.310 nan 0.000 0.462 10 A N 0.169 123.057 122.820 0.114 0.000 2.604 10 A HA 1.035 5.372 4.320 0.029 0.000 0.295 10 A C -0.672 177.092 177.584 0.300 0.000 1.067 10 A CA -0.395 51.742 52.037 0.167 0.000 0.683 10 A CB 0.839 19.907 19.000 0.113 0.000 1.281 10 A HN 2.451 nan 8.150 nan 0.000 0.407 11 A N 0.626 123.565 122.820 0.198 0.000 2.608 11 A HA 0.921 5.259 4.320 0.029 0.000 0.292 11 A C -0.802 176.832 177.584 0.084 0.000 1.066 11 A CA -0.174 51.948 52.037 0.142 0.000 0.676 11 A CB 1.253 20.306 19.000 0.087 0.000 1.277 11 A HN 2.033 nan 8.150 nan 0.000 0.413 12 R N -0.480 120.049 120.500 0.048 0.000 2.740 12 R HA 0.764 5.121 4.340 0.029 0.000 0.273 12 R C -0.279 176.036 176.300 0.025 0.000 0.998 12 R CA -0.025 56.093 56.100 0.029 0.000 0.900 12 R CB 1.199 31.517 30.300 0.031 0.000 1.223 12 R HN 0.981 nan 8.270 nan 0.000 0.466 13 T N -0.280 114.284 114.554 0.016 0.000 2.860 13 T HA 0.467 4.835 4.350 0.029 0.000 0.299 13 T C 0.894 175.647 174.700 0.087 0.000 1.045 13 T CA -0.260 61.876 62.100 0.061 0.000 1.071 13 T CB 0.859 69.711 68.868 -0.026 0.000 0.985 13 T HN 0.809 nan 8.240 nan 0.000 0.537 14 A N 1.554 124.458 122.820 0.140 0.000 2.583 14 A HA 0.400 4.737 4.320 0.029 0.000 0.231 14 A C 0.405 178.074 177.584 0.141 0.000 1.065 14 A CA -0.499 51.593 52.037 0.091 0.000 0.760 14 A CB -0.333 18.715 19.000 0.080 0.000 1.001 14 A HN 0.899 nan 8.150 nan 0.000 0.509 15 V N 2.401 122.330 119.914 0.025 0.000 2.406 15 V HA 0.500 4.637 4.120 0.029 0.000 0.272 15 V C 1.123 177.197 176.094 -0.034 0.000 1.043 15 V CA 0.149 62.471 62.300 0.037 0.000 0.915 15 V CB 0.941 32.761 31.823 -0.005 0.000 0.988 15 V HN 1.132 nan 8.190 nan 0.000 0.466 16 G N 3.279 112.055 108.800 -0.040 0.000 2.420 16 G HA2 0.414 4.391 3.960 0.029 0.000 0.284 16 G HA3 0.414 4.391 3.960 0.029 0.000 0.284 16 G C 0.060 174.897 174.900 -0.105 0.000 1.177 16 G CA -0.290 44.672 45.100 -0.230 0.000 0.841 16 G HN 0.651 nan 8.290 nan 0.000 0.527 17 S N 0.357 116.000 115.700 -0.095 0.000 2.572 17 S HA 0.147 4.635 4.470 0.029 0.000 0.279 17 S C 0.070 174.682 174.600 0.020 0.000 1.341 17 S CA -0.370 57.812 58.200 -0.030 0.000 1.043 17 S CB 0.544 63.777 63.200 0.054 0.000 0.887 17 S HN 0.424 nan 8.310 nan 0.000 0.516 18 F N 3.924 123.791 119.950 -0.139 0.000 2.612 18 F HA -0.027 4.516 4.527 0.027 0.000 0.389 18 F C 1.170 176.944 175.800 -0.044 0.000 1.055 18 F CA -0.240 57.707 58.000 -0.087 0.000 1.232 18 F CB -0.535 38.413 39.000 -0.087 0.000 1.044 18 F HN 0.657 nan 8.300 nan 0.000 0.560 19 N N 2.734 121.162 118.700 -0.454 0.000 2.686 19 N HA -0.225 4.532 4.740 0.029 0.000 0.249 19 N C 0.486 175.904 175.510 -0.154 0.000 1.082 19 N CA 0.923 53.770 53.050 -0.337 0.000 0.725 19 N CB -1.345 36.877 38.487 -0.442 0.000 1.009 19 N HN 0.812 nan 8.380 nan 0.000 0.545 20 G N -0.133 108.605 108.800 -0.103 0.000 3.365 20 G HA2 0.543 4.520 3.960 0.029 0.000 0.185 20 G HA3 0.543 4.520 3.960 0.029 0.000 0.185 20 G C 1.142 175.971 174.900 -0.120 0.000 1.565 20 G CA 0.497 45.541 45.100 -0.095 0.000 0.984 20 G HN 0.282 nan 8.290 nan 0.000 0.604 21 A N -0.606 122.077 122.820 -0.229 0.000 1.940 21 A HA 0.109 4.446 4.320 0.029 0.000 0.219 21 A C 1.606 179.116 177.584 -0.125 0.000 1.176 21 A CA 1.440 53.298 52.037 -0.299 0.000 0.631 21 A CB -0.457 18.164 19.000 -0.631 0.000 0.814 21 A HN 0.332 nan 8.150 nan 0.000 0.446 22 F N -0.713 119.210 119.950 -0.046 0.000 2.684 22 F HA 0.481 5.028 4.527 0.033 0.000 0.298 22 F C 2.032 177.786 175.800 -0.077 0.000 1.120 22 F CA -0.856 57.095 58.000 -0.081 0.000 1.332 22 F CB -1.003 37.901 39.000 -0.160 0.000 0.986 22 F HN 0.229 nan 8.300 nan 0.000 0.524 23 A N 0.491 123.350 122.820 0.065 0.000 2.009 23 A HA -0.238 4.099 4.320 0.029 0.000 0.222 23 A C 1.790 179.371 177.584 -0.006 0.000 1.175 23 A CA 2.057 54.084 52.037 -0.016 0.000 0.651 23 A CB -0.389 18.579 19.000 -0.053 0.000 0.815 23 A HN 0.404 nan 8.150 nan 0.000 0.459 24 N N -0.931 117.787 118.700 0.029 0.000 2.365 24 N HA 0.082 4.839 4.740 0.029 0.000 0.257 24 N C -1.024 174.502 175.510 0.025 0.000 1.287 24 N CA 0.095 53.157 53.050 0.021 0.000 0.882 24 N CB 0.924 39.424 38.487 0.021 0.000 1.250 24 N HN 0.212 nan 8.380 nan 0.000 0.507 25 T N 2.391 116.955 114.554 0.016 0.000 2.753 25 T HA 0.330 4.698 4.350 0.029 0.000 0.297 25 T C -2.522 172.106 174.700 -0.120 0.000 0.981 25 T CA -1.239 60.828 62.100 -0.054 0.000 0.956 25 T CB 1.902 70.690 68.868 -0.133 0.000 0.936 25 T HN -0.066 nan 8.240 nan 0.000 0.463 26 P HA 0.093 nan 4.420 nan 0.000 0.264 26 P C 0.659 177.825 177.300 -0.222 0.000 1.183 26 P CA -0.077 62.950 63.100 -0.122 0.000 0.763 26 P CB 0.480 32.106 31.700 -0.123 0.000 0.807 27 A N 4.123 126.872 122.820 -0.118 0.000 1.948 27 A HA -0.260 4.078 4.320 0.029 0.000 0.220 27 A C 1.933 179.441 177.584 -0.128 0.000 1.177 27 A CA 1.930 53.887 52.037 -0.132 0.000 0.636 27 A CB -1.595 17.376 19.000 -0.048 0.000 0.815 27 A HN 0.806 nan 8.150 nan 0.000 0.449 28 H N -1.237 117.788 119.070 -0.076 0.000 2.489 28 H HA -0.013 4.559 4.556 0.026 0.000 0.293 28 H C 1.616 176.919 175.328 -0.041 0.000 1.066 28 H CA 1.443 57.460 56.048 -0.053 0.000 1.305 28 H CB -0.307 29.438 29.762 -0.028 0.000 1.386 28 H HN 0.640 nan 8.280 nan 0.000 0.551 29 E N 0.805 120.691 120.200 -0.522 0.000 2.072 29 E HA -0.021 4.346 4.350 0.029 0.000 0.190 29 E C 2.607 179.149 176.600 -0.096 0.000 0.982 29 E CA 0.730 56.980 56.400 -0.250 0.000 0.803 29 E CB 0.168 29.739 29.700 -0.215 0.000 0.755 29 E HN 0.413 nan 8.360 nan 0.000 0.453 30 L N -0.170 120.825 121.223 -0.379 0.000 2.042 30 L HA -0.124 4.234 4.340 0.029 0.000 0.210 30 L C 2.526 179.285 176.870 -0.186 0.000 1.076 30 L CA 1.261 55.816 54.840 -0.476 0.000 0.749 30 L CB -0.603 41.054 42.059 -0.670 0.000 0.893 30 L HN 0.234 nan 8.230 nan 0.000 0.432 31 G N -0.529 108.195 108.800 -0.125 0.000 2.422 31 G HA2 -0.149 3.829 3.960 0.029 0.000 0.218 31 G HA3 -0.149 3.829 3.960 0.029 0.000 0.218 31 G C 1.783 176.675 174.900 -0.014 0.000 1.140 31 G CA 0.696 45.761 45.100 -0.058 0.000 0.775 31 G HN 0.449 nan 8.290 nan 0.000 0.545 32 A N 0.294 123.119 122.820 0.009 0.000 1.930 32 A HA 0.017 4.355 4.320 0.029 0.000 0.217 32 A C 2.490 180.097 177.584 0.038 0.000 1.175 32 A CA 2.303 54.360 52.037 0.034 0.000 0.627 32 A CB -0.755 18.277 19.000 0.052 0.000 0.815 32 A HN 0.268 nan 8.150 nan 0.000 0.443 33 T N -0.181 114.414 114.554 0.068 0.000 2.821 33 T HA -0.091 4.277 4.350 0.029 0.000 0.267 33 T C 1.993 176.724 174.700 0.051 0.000 1.046 33 T CA 1.771 63.922 62.100 0.085 0.000 1.139 33 T CB -0.491 68.507 68.868 0.217 0.000 0.871 33 T HN 0.575 nan 8.240 nan 0.000 0.454 34 V N -0.009 119.922 119.914 0.029 0.000 2.453 34 V HA 0.006 4.143 4.120 0.029 0.000 0.247 34 V C 2.205 178.308 176.094 0.016 0.000 1.048 34 V CA 1.085 63.396 62.300 0.019 0.000 1.049 34 V CB -1.040 30.784 31.823 0.001 0.000 0.672 34 V HN 0.439 nan 8.190 nan 0.000 0.457 35 I N 1.278 121.853 120.570 0.007 0.000 2.163 35 I HA -0.227 3.960 4.170 0.029 0.000 0.243 35 I C 2.862 178.986 176.117 0.012 0.000 1.085 35 I CA 2.065 63.368 61.300 0.004 0.000 1.347 35 I CB -0.629 37.371 38.000 0.000 0.000 1.044 35 I HN 0.290 nan 8.210 nan 0.000 0.408 36 S N 0.446 116.155 115.700 0.016 0.000 2.383 36 S HA -0.186 4.301 4.470 0.029 0.000 0.229 36 S C 2.171 176.782 174.600 0.019 0.000 1.030 36 S CA 1.459 59.668 58.200 0.015 0.000 1.002 36 S CB -0.313 62.894 63.200 0.012 0.000 0.829 36 S HN 0.570 nan 8.310 nan 0.000 0.467 37 A N 1.078 123.913 122.820 0.025 0.000 1.930 37 A HA 0.015 4.353 4.320 0.029 0.000 0.215 37 A C 2.397 180.005 177.584 0.041 0.000 1.176 37 A CA 1.341 53.397 52.037 0.032 0.000 0.632 37 A CB -0.838 18.184 19.000 0.036 0.000 0.819 37 A HN 0.515 nan 8.150 nan 0.000 0.445 38 V N -1.534 118.404 119.914 0.040 0.000 2.427 38 V HA -0.181 3.956 4.120 0.029 0.000 0.248 38 V C 2.218 178.331 176.094 0.033 0.000 1.051 38 V CA 1.747 64.074 62.300 0.044 0.000 1.048 38 V CB -1.039 30.805 31.823 0.035 0.000 0.666 38 V HN 0.438 nan 8.190 nan 0.000 0.456 39 L N 0.084 121.321 121.223 0.023 0.000 1.955 39 L HA -0.167 4.191 4.340 0.029 0.000 0.213 39 L C 3.065 179.948 176.870 0.021 0.000 1.072 39 L CA 2.512 57.363 54.840 0.017 0.000 0.755 39 L CB -0.869 41.197 42.059 0.013 0.000 0.888 39 L HN 0.415 nan 8.230 nan 0.000 0.432 40 E N 0.801 121.015 120.200 0.022 0.000 2.085 40 E HA -0.240 4.127 4.350 0.029 0.000 0.194 40 E C 2.261 178.879 176.600 0.030 0.000 0.994 40 E CA 1.506 57.920 56.400 0.022 0.000 0.801 40 E CB 0.024 29.735 29.700 0.019 0.000 0.743 40 E HN 0.403 nan 8.360 nan 0.000 0.453 41 R N -0.383 120.142 120.500 0.042 0.000 2.148 41 R HA -0.001 4.356 4.340 0.029 0.000 0.227 41 R C 2.176 178.505 176.300 0.048 0.000 1.103 41 R CA 1.009 57.143 56.100 0.057 0.000 0.983 41 R CB -0.088 30.266 30.300 0.090 0.000 0.874 41 R HN 0.107 nan 8.270 nan 0.000 0.451 42 A N -0.016 122.826 122.820 0.037 0.000 2.195 42 A HA 0.239 4.576 4.320 0.029 0.000 0.210 42 A C 1.328 178.924 177.584 0.020 0.000 1.165 42 A CA 0.580 52.633 52.037 0.026 0.000 0.806 42 A CB 0.079 19.091 19.000 0.020 0.000 0.847 42 A HN 0.363 nan 8.150 nan 0.000 0.482 43 G N -0.651 108.161 108.800 0.020 0.000 2.246 43 G HA2 -0.142 3.835 3.960 0.029 0.000 0.273 43 G HA3 -0.142 3.835 3.960 0.029 0.000 0.273 43 G C -0.068 174.839 174.900 0.013 0.000 1.055 43 G CA 0.308 45.417 45.100 0.016 0.000 0.851 43 G HN 0.838 nan 8.290 nan 0.000 0.500 44 V N 0.141 120.062 119.914 0.012 0.000 2.513 44 V HA 0.814 4.951 4.120 0.029 0.000 0.299 44 V C 0.819 176.918 176.094 0.009 0.000 1.035 44 V CA -0.423 61.883 62.300 0.010 0.000 0.889 44 V CB 1.730 33.559 31.823 0.008 0.000 0.988 44 V HN 1.124 nan 8.190 nan 0.000 0.440 45 A N 3.346 126.170 122.820 0.008 0.000 2.388 45 A HA 0.661 4.998 4.320 0.029 0.000 0.257 45 A C 1.511 179.100 177.584 0.007 0.000 1.095 45 A CA 0.302 52.343 52.037 0.007 0.000 0.791 45 A CB 0.678 19.682 19.000 0.007 0.000 1.029 45 A HN 1.389 nan 8.150 nan 0.000 0.489 46 A N 2.498 125.322 122.820 0.007 0.000 1.958 46 A HA -0.081 4.257 4.320 0.029 0.000 0.221 46 A C 2.200 179.788 177.584 0.007 0.000 1.178 46 A CA 2.498 54.539 52.037 0.007 0.000 0.642 46 A CB -1.285 17.719 19.000 0.007 0.000 0.816 46 A HN 1.585 nan 8.150 nan 0.000 0.453 47 G N -0.664 108.140 108.800 0.007 0.000 2.501 47 G HA2 -0.154 3.824 3.960 0.029 0.000 0.220 47 G HA3 -0.154 3.824 3.960 0.029 0.000 0.220 47 G C 1.180 176.085 174.900 0.008 0.000 1.114 47 G CA 0.946 46.050 45.100 0.007 0.000 0.757 47 G HN 0.750 nan 8.290 nan 0.000 0.559 48 E N -0.407 119.798 120.200 0.007 0.000 2.479 48 E HA 0.162 4.529 4.350 0.029 0.000 0.193 48 E C 0.121 176.725 176.600 0.008 0.000 1.049 48 E CA -0.435 55.970 56.400 0.007 0.000 0.870 48 E CB 0.774 30.478 29.700 0.007 0.000 0.944 48 E HN 0.176 nan 8.360 nan 0.000 0.492 49 V N 2.342 122.260 119.914 0.007 0.000 2.555 49 V HA -0.028 4.109 4.120 0.029 0.000 0.286 49 V C 0.744 176.845 176.094 0.011 0.000 1.044 49 V CA 0.302 62.605 62.300 0.006 0.000 1.026 49 V CB 1.094 32.919 31.823 0.002 0.000 0.981 49 V HN 0.205 nan 8.190 nan 0.000 0.480 50 N N 2.921 121.629 118.700 0.014 0.000 2.278 50 N HA 0.076 4.834 4.740 0.029 0.000 0.181 50 N C 0.388 175.918 175.510 0.034 0.000 1.023 50 N CA 0.359 53.423 53.050 0.024 0.000 0.862 50 N CB 0.463 38.967 38.487 0.028 0.000 1.003 50 N HN 0.794 nan 8.380 nan 0.000 0.431 51 E N -0.090 120.127 120.200 0.029 0.000 2.383 51 E HA 0.456 4.823 4.350 0.029 0.000 0.275 51 E C -1.783 174.802 176.600 -0.025 0.000 0.918 51 E CA -0.657 55.764 56.400 0.036 0.000 0.764 51 E CB 2.115 31.874 29.700 0.098 0.000 1.252 51 E HN -0.266 nan 8.360 nan 0.000 0.449 52 V N 4.416 124.296 119.914 -0.056 0.000 2.513 52 V HA 0.502 4.639 4.120 0.029 0.000 0.299 52 V C -0.368 175.539 176.094 -0.312 0.000 1.035 52 V CA -0.559 61.662 62.300 -0.131 0.000 0.889 52 V CB 1.502 33.276 31.823 -0.081 0.000 0.988 52 V HN 0.562 nan 8.190 nan 0.000 0.440 53 I N 6.059 126.383 120.570 -0.410 0.000 2.476 53 I HA 0.449 4.636 4.170 0.029 0.000 0.281 53 I C -1.077 174.753 176.117 -0.478 0.000 1.040 53 I CA -0.240 60.605 61.300 -0.757 0.000 1.094 53 I CB 1.546 38.974 38.000 -0.953 0.000 1.219 53 I HN 0.324 nan 8.210 nan 0.000 0.450 54 L N 5.600 126.598 121.223 -0.375 0.000 2.342 54 L HA 0.534 4.892 4.340 0.029 0.000 0.276 54 L C 0.844 177.616 176.870 -0.162 0.000 0.997 54 L CA -0.623 54.088 54.840 -0.214 0.000 0.838 54 L CB 1.782 43.762 42.059 -0.132 0.000 1.224 54 L HN 0.665 nan 8.230 nan 0.000 0.416 55 G N 2.503 111.219 108.800 -0.139 0.000 2.321 55 G HA2 0.209 4.186 3.960 0.029 0.000 0.237 55 G HA3 0.209 4.186 3.960 0.029 0.000 0.237 55 G C -0.541 174.333 174.900 -0.043 0.000 1.282 55 G CA 0.190 45.245 45.100 -0.074 0.000 0.886 55 G HN 0.668 nan 8.290 nan 0.000 0.528 56 Q N 1.308 121.097 119.800 -0.019 0.000 2.430 56 Q HA 0.257 4.614 4.340 0.029 0.000 0.253 56 Q C -0.416 175.584 176.000 -0.000 0.000 0.945 56 Q CA -0.779 55.017 55.803 -0.011 0.000 0.964 56 Q CB 1.695 30.427 28.738 -0.010 0.000 1.460 56 Q HN 0.302 nan 8.270 nan 0.000 0.428 57 V N 3.777 123.688 119.914 -0.006 0.000 2.949 57 V HA 0.121 4.258 4.120 0.029 0.000 0.245 57 V C 0.664 176.753 176.094 -0.008 0.000 1.086 57 V CA 0.652 62.949 62.300 -0.006 0.000 1.097 57 V CB 0.302 32.114 31.823 -0.017 0.000 0.762 57 V HN 0.677 nan 8.190 nan 0.000 0.470 58 L N 2.232 123.450 121.223 -0.009 0.000 2.732 58 L HA 0.327 4.684 4.340 0.029 0.000 0.246 58 L C -1.811 175.061 176.870 0.004 0.000 1.407 58 L CA -0.618 54.218 54.840 -0.007 0.000 0.861 58 L CB 1.187 43.239 42.059 -0.013 0.000 1.161 58 L HN 0.169 nan 8.230 nan 0.000 0.510 59 P HA 0.089 nan 4.420 nan 0.000 0.255 59 P C 0.629 177.939 177.300 0.018 0.000 1.248 59 P CA 0.073 63.183 63.100 0.016 0.000 0.807 59 P CB 0.456 32.165 31.700 0.015 0.000 1.150 60 A N 0.608 123.437 122.820 0.015 0.000 2.520 60 A HA 0.425 4.762 4.320 0.029 0.000 0.245 60 A C 1.614 179.213 177.584 0.025 0.000 1.072 60 A CA 0.778 52.827 52.037 0.019 0.000 0.761 60 A CB -1.079 17.932 19.000 0.019 0.000 1.004 60 A HN 0.356 nan 8.150 nan 0.000 0.499 61 G N 1.452 110.268 108.800 0.027 0.000 2.212 61 G HA2 -0.336 3.641 3.960 0.029 0.000 0.266 61 G HA3 -0.336 3.641 3.960 0.029 0.000 0.266 61 G C 0.789 175.707 174.900 0.030 0.000 0.978 61 G CA 1.008 46.127 45.100 0.030 0.000 0.632 61 G HN 0.958 nan 8.290 nan 0.000 0.537 62 E N 0.374 120.592 120.200 0.030 0.000 2.435 62 E HA 0.410 4.777 4.350 0.029 0.000 0.195 62 E C 1.471 178.065 176.600 -0.009 0.000 1.029 62 E CA 1.206 57.628 56.400 0.037 0.000 0.865 62 E CB -0.150 29.583 29.700 0.055 0.000 0.833 62 E HN 1.784 nan 8.360 nan 0.000 0.510 63 G N 0.519 109.312 108.800 -0.012 0.000 2.631 63 G HA2 -0.264 3.713 3.960 0.029 0.000 0.504 63 G HA3 -0.264 3.713 3.960 0.029 0.000 0.504 63 G C -0.912 173.965 174.900 -0.040 0.000 1.306 63 G CA -0.477 44.606 45.100 -0.030 0.000 0.897 63 G HN 0.239 nan 8.290 nan 0.000 0.520 64 Q N 0.177 119.953 119.800 -0.039 0.000 2.286 64 Q HA 0.202 4.560 4.340 0.029 0.000 0.290 64 Q C 1.045 177.023 176.000 -0.037 0.000 1.049 64 Q CA 0.602 56.389 55.803 -0.027 0.000 0.923 64 Q CB 0.201 28.925 28.738 -0.022 0.000 1.183 64 Q HN 0.874 nan 8.270 nan 0.000 0.383 65 N N 3.811 122.503 118.700 -0.012 0.000 2.676 65 N HA -0.184 4.573 4.740 0.029 0.000 0.290 65 N C -2.340 173.152 175.510 -0.030 0.000 1.109 65 N CA -0.031 53.020 53.050 0.002 0.000 0.779 65 N CB -0.058 38.443 38.487 0.024 0.000 0.947 65 N HN 0.429 nan 8.380 nan 0.000 0.566 66 P HA -0.181 nan 4.420 nan 0.000 0.217 66 P C 1.148 178.436 177.300 -0.021 0.000 1.148 66 P CA 2.167 65.230 63.100 -0.061 0.000 0.828 66 P CB -0.020 31.679 31.700 -0.002 0.000 0.783 67 A N -0.130 122.685 122.820 -0.008 0.000 1.892 67 A HA -0.285 4.052 4.320 0.029 0.000 0.218 67 A C 2.395 179.974 177.584 -0.009 0.000 1.188 67 A CA 2.345 54.372 52.037 -0.017 0.000 0.631 67 A CB -1.159 17.820 19.000 -0.034 0.000 0.822 67 A HN 0.036 nan 8.150 nan 0.000 0.447 68 R N -0.096 120.403 120.500 -0.002 0.000 2.075 68 R HA -0.096 4.261 4.340 0.029 0.000 0.232 68 R C 2.241 178.529 176.300 -0.020 0.000 1.126 68 R CA 2.078 58.178 56.100 -0.001 0.000 0.963 68 R CB -0.737 29.567 30.300 0.007 0.000 0.858 68 R HN 0.712 nan 8.270 nan 0.000 0.435 69 Q N -0.559 119.202 119.800 -0.065 0.000 2.061 69 Q HA -0.130 4.227 4.340 0.029 0.000 0.204 69 Q C 2.096 178.113 176.000 0.028 0.000 0.984 69 Q CA 1.912 57.645 55.803 -0.117 0.000 0.846 69 Q CB -0.277 28.204 28.738 -0.429 0.000 0.902 69 Q HN 0.472 nan 8.270 nan 0.000 0.421 70 A N 1.072 123.936 122.820 0.073 0.000 1.877 70 A HA -0.138 4.200 4.320 0.029 0.000 0.216 70 A C 2.301 179.917 177.584 0.054 0.000 1.186 70 A CA 1.699 53.801 52.037 0.109 0.000 0.620 70 A CB -0.825 18.220 19.000 0.075 0.000 0.822 70 A HN 0.412 nan 8.150 nan 0.000 0.443 71 A N -0.879 121.956 122.820 0.024 0.000 1.898 71 A HA -0.097 4.241 4.320 0.029 0.000 0.216 71 A C 2.198 179.793 177.584 0.019 0.000 1.181 71 A CA 1.874 53.919 52.037 0.013 0.000 0.620 71 A CB -0.472 18.529 19.000 0.003 0.000 0.819 71 A HN 0.446 nan 8.150 nan 0.000 0.442 72 M N -0.518 119.094 119.600 0.021 0.000 2.175 72 M HA -0.101 4.396 4.480 0.029 0.000 0.264 72 M C 2.101 178.418 176.300 0.029 0.000 1.063 72 M CA 1.855 57.167 55.300 0.020 0.000 1.119 72 M CB -0.957 31.651 32.600 0.013 0.000 1.377 72 M HN 0.570 nan 8.290 nan 0.000 0.415 73 K N 0.613 121.041 120.400 0.047 0.000 2.283 73 K HA -0.021 4.317 4.320 0.029 0.000 0.202 73 K C 1.548 178.169 176.600 0.035 0.000 1.048 73 K CA 1.229 57.548 56.287 0.055 0.000 0.948 73 K CB 0.060 32.620 32.500 0.100 0.000 0.742 73 K HN 0.228 nan 8.250 nan 0.000 0.458 74 A N -0.049 122.789 122.820 0.030 0.000 2.275 74 A HA 0.279 4.617 4.320 0.029 0.000 0.212 74 A C 1.245 178.837 177.584 0.014 0.000 1.201 74 A CA 0.488 52.536 52.037 0.020 0.000 0.843 74 A CB -0.260 18.751 19.000 0.018 0.000 0.873 74 A HN 0.505 nan 8.150 nan 0.000 0.492 75 G N -1.208 107.600 108.800 0.014 0.000 2.143 75 G HA2 -0.207 3.770 3.960 0.029 0.000 0.249 75 G HA3 -0.207 3.770 3.960 0.029 0.000 0.249 75 G C 0.211 175.117 174.900 0.010 0.000 0.981 75 G CA 0.129 45.235 45.100 0.011 0.000 0.665 75 G HN 0.746 nan 8.290 nan 0.000 0.528 76 V N 3.261 123.181 119.914 0.011 0.000 2.529 76 V HA 0.320 4.457 4.120 0.029 0.000 0.292 76 V C -0.718 175.383 176.094 0.011 0.000 1.028 76 V CA -0.681 61.625 62.300 0.010 0.000 1.074 76 V CB 0.988 32.816 31.823 0.008 0.000 0.958 76 V HN 0.317 nan 8.190 nan 0.000 0.481 77 P HA 0.060 nan 4.420 nan 0.000 0.271 77 P C 0.542 177.849 177.300 0.012 0.000 1.218 77 P CA -0.346 62.761 63.100 0.011 0.000 0.780 77 P CB 0.561 32.267 31.700 0.010 0.000 0.901 78 Q N 1.061 120.868 119.800 0.011 0.000 2.376 78 Q HA -0.222 4.136 4.340 0.029 0.000 0.211 78 Q C 0.670 176.679 176.000 0.014 0.000 0.986 78 Q CA 1.771 57.581 55.803 0.012 0.000 0.886 78 Q CB -0.469 28.274 28.738 0.009 0.000 0.927 78 Q HN 0.397 nan 8.270 nan 0.000 0.457 79 E N 1.119 121.327 120.200 0.013 0.000 2.358 79 E HA 0.137 4.505 4.350 0.029 0.000 0.195 79 E C 0.566 177.178 176.600 0.020 0.000 1.010 79 E CA 0.688 57.096 56.400 0.015 0.000 0.856 79 E CB 0.105 29.813 29.700 0.012 0.000 0.795 79 E HN 0.535 nan 8.360 nan 0.000 0.504 80 A N 0.593 123.426 122.820 0.022 0.000 2.251 80 A HA 0.513 4.851 4.320 0.029 0.000 0.278 80 A C 0.594 178.203 177.584 0.042 0.000 1.206 80 A CA 0.092 52.147 52.037 0.030 0.000 0.822 80 A CB 0.224 19.239 19.000 0.025 0.000 1.187 80 A HN 0.185 nan 8.150 nan 0.000 0.504 81 T N -3.564 111.028 114.554 0.063 0.000 2.887 81 T HA 0.813 5.180 4.350 0.029 0.000 0.292 81 T C -0.633 174.141 174.700 0.124 0.000 1.087 81 T CA -0.106 62.051 62.100 0.096 0.000 1.009 81 T CB 1.697 70.635 68.868 0.116 0.000 1.203 81 T HN 2.176 nan 8.240 nan 0.000 0.518 82 A N 1.261 124.186 122.820 0.175 0.000 2.566 82 A HA 0.761 5.098 4.320 0.029 0.000 0.297 82 A C -1.721 176.034 177.584 0.284 0.000 1.059 82 A CA -1.066 51.053 52.037 0.136 0.000 0.691 82 A CB 1.296 20.321 19.000 0.043 0.000 1.282 82 A HN 1.216 nan 8.150 nan 0.000 0.401 83 W N 1.056 122.346 121.300 -0.017 0.000 3.137 83 W HA 0.739 5.424 4.660 0.042 0.000 0.324 83 W C -0.315 176.194 176.519 -0.018 0.000 1.253 83 W CA -0.860 56.474 57.345 -0.018 0.000 1.183 83 W CB 1.013 30.462 29.460 -0.018 0.000 1.424 83 W HN 1.249 nan 8.180 nan 0.000 0.566 84 G N 1.300 110.250 108.800 0.250 0.000 2.441 84 G HA2 0.791 4.769 3.960 0.029 0.000 0.334 84 G HA3 0.791 4.769 3.960 0.029 0.000 0.334 84 G C -1.141 173.891 174.900 0.220 0.000 1.161 84 G CA -0.998 44.161 45.100 0.099 0.000 0.935 84 G HN 0.585 nan 8.290 nan 0.000 0.488 85 M N -0.386 119.270 119.600 0.093 0.000 2.618 85 M HA 0.657 5.154 4.480 0.029 0.000 0.281 85 M C -1.377 174.964 176.300 0.069 0.000 1.267 85 M CA -1.207 54.182 55.300 0.149 0.000 0.845 85 M CB 2.287 35.025 32.600 0.229 0.000 1.732 85 M HN 0.334 nan 8.290 nan 0.000 0.461 86 N N 0.818 119.564 118.700 0.077 0.000 2.549 86 N HA 0.345 5.103 4.740 0.029 0.000 0.281 86 N C -1.854 173.690 175.510 0.057 0.000 1.084 86 N CA -0.080 53.001 53.050 0.051 0.000 0.862 86 N CB 1.657 40.168 38.487 0.041 0.000 1.333 86 N HN 0.917 nan 8.380 nan 0.000 0.523 87 Q N 5.357 125.189 119.800 0.053 0.000 2.217 87 Q HA 0.315 4.672 4.340 0.029 0.000 0.340 87 Q C 0.286 176.322 176.000 0.061 0.000 0.893 87 Q CA -0.319 55.523 55.803 0.063 0.000 1.142 87 Q CB 0.016 28.799 28.738 0.074 0.000 1.288 87 Q HN 0.788 nan 8.270 nan 0.000 0.426 88 L N -0.897 120.355 121.223 0.048 0.000 5.704 88 L HA -0.449 3.908 4.340 0.029 0.000 0.053 88 L C 1.396 178.303 176.870 0.061 0.000 2.571 88 L CA 1.671 56.538 54.840 0.044 0.000 1.641 88 L CB -1.471 40.617 42.059 0.047 0.000 2.792 88 L HN 0.431 nan 8.230 nan 0.000 0.961 89 A N 0.057 122.933 122.820 0.093 0.000 2.168 89 A HA 0.159 4.496 4.320 0.029 0.000 0.215 89 A C 1.923 179.562 177.584 0.091 0.000 1.152 89 A CA 1.584 53.706 52.037 0.142 0.000 0.716 89 A CB -0.912 18.218 19.000 0.216 0.000 0.794 89 A HN 0.858 nan 8.150 nan 0.000 0.465 90 G N -0.857 107.990 108.800 0.078 0.000 2.559 90 G HA2 -0.027 3.950 3.960 0.029 0.000 0.216 90 G HA3 -0.027 3.950 3.960 0.029 0.000 0.216 90 G C 1.557 176.483 174.900 0.044 0.000 1.126 90 G CA 0.995 46.136 45.100 0.069 0.000 0.778 90 G HN 0.455 nan 8.290 nan 0.000 0.543 91 S N 0.509 116.230 115.700 0.035 0.000 2.356 91 S HA -0.076 4.412 4.470 0.029 0.000 0.223 91 S C 2.481 177.066 174.600 -0.025 0.000 1.032 91 S CA 1.316 59.521 58.200 0.007 0.000 1.005 91 S CB -0.358 62.846 63.200 0.007 0.000 0.867 91 S HN 0.505 nan 8.310 nan 0.000 0.449 92 G N 0.539 109.329 108.800 -0.016 0.000 2.430 92 G HA2 -0.018 3.959 3.960 0.029 0.000 0.216 92 G HA3 -0.018 3.959 3.960 0.029 0.000 0.216 92 G C 1.330 176.203 174.900 -0.045 0.000 1.146 92 G CA 0.250 45.329 45.100 -0.036 0.000 0.793 92 G HN 0.367 nan 8.290 nan 0.000 0.537 93 L N 0.453 121.662 121.223 -0.024 0.000 2.095 93 L HA 0.273 4.630 4.340 0.029 0.000 0.204 93 L C 2.658 179.483 176.870 -0.075 0.000 1.080 93 L CA 1.388 56.212 54.840 -0.027 0.000 0.759 93 L CB -0.376 41.694 42.059 0.019 0.000 0.914 93 L HN 0.172 nan 8.230 nan 0.000 0.439 94 R N 0.121 120.580 120.500 -0.068 0.000 2.115 94 R HA -0.022 4.336 4.340 0.029 0.000 0.230 94 R C 2.076 178.251 176.300 -0.208 0.000 1.111 94 R CA 1.483 57.495 56.100 -0.146 0.000 0.976 94 R CB -0.760 29.509 30.300 -0.052 0.000 0.870 94 R HN 0.397 nan 8.270 nan 0.000 0.445 95 A N -0.150 122.571 122.820 -0.165 0.000 1.940 95 A HA -0.099 4.238 4.320 0.029 0.000 0.219 95 A C 2.254 179.702 177.584 -0.227 0.000 1.176 95 A CA 1.729 53.632 52.037 -0.224 0.000 0.631 95 A CB -0.638 18.221 19.000 -0.234 0.000 0.814 95 A HN 0.187 nan 8.150 nan 0.000 0.446 96 V N -0.221 119.581 119.914 -0.186 0.000 2.295 96 V HA -0.253 3.885 4.120 0.029 0.000 0.246 96 V C 3.061 179.021 176.094 -0.223 0.000 1.049 96 V CA 1.968 64.167 62.300 -0.168 0.000 1.024 96 V CB -1.280 30.476 31.823 -0.110 0.000 0.648 96 V HN 0.617 nan 8.190 nan 0.000 0.447 97 A N -0.244 122.366 122.820 -0.351 0.000 1.902 97 A HA -0.163 4.174 4.320 0.029 0.000 0.217 97 A C 2.214 179.504 177.584 -0.489 0.000 1.181 97 A CA 1.825 53.499 52.037 -0.606 0.000 0.623 97 A CB -0.576 17.609 19.000 -1.358 0.000 0.818 97 A HN 0.509 nan 8.150 nan 0.000 0.443 98 L N -0.682 120.323 121.223 -0.364 0.000 2.083 98 L HA -0.122 4.235 4.340 0.029 0.000 0.209 98 L C 2.819 179.644 176.870 -0.074 0.000 1.083 98 L CA 0.988 55.731 54.840 -0.162 0.000 0.752 98 L CB -0.773 41.268 42.059 -0.029 0.000 0.899 98 L HN 0.493 nan 8.230 nan 0.000 0.433 99 G N -0.353 108.371 108.800 -0.126 0.000 2.433 99 G HA2 -0.320 3.658 3.960 0.029 0.000 0.216 99 G HA3 -0.320 3.658 3.960 0.029 0.000 0.216 99 G C 1.597 176.460 174.900 -0.061 0.000 1.186 99 G CA 0.758 45.806 45.100 -0.088 0.000 0.779 99 G HN 0.180 nan 8.290 nan 0.000 0.543 100 M N 0.545 120.089 119.600 -0.093 0.000 2.082 100 M HA -0.170 4.327 4.480 0.029 0.000 0.258 100 M C 2.521 178.802 176.300 -0.032 0.000 1.069 100 M CA 1.910 57.172 55.300 -0.064 0.000 1.102 100 M CB -0.679 31.866 32.600 -0.091 0.000 1.336 100 M HN 0.364 nan 8.290 nan 0.000 0.404 101 Q N -0.586 119.188 119.800 -0.043 0.000 2.224 101 Q HA -0.178 4.180 4.340 0.029 0.000 0.203 101 Q C 1.990 178.006 176.000 0.026 0.000 0.970 101 Q CA 1.082 56.887 55.803 0.005 0.000 0.865 101 Q CB -0.061 28.682 28.738 0.007 0.000 0.922 101 Q HN 0.572 nan 8.270 nan 0.000 0.445 102 Q N 0.429 120.247 119.800 0.031 0.000 2.079 102 Q HA -0.092 4.265 4.340 0.029 0.000 0.200 102 Q C 2.067 178.086 176.000 0.031 0.000 0.974 102 Q CA 1.210 57.042 55.803 0.048 0.000 0.840 102 Q CB -0.155 28.626 28.738 0.072 0.000 0.898 102 Q HN 0.470 nan 8.270 nan 0.000 0.430 103 I N 0.518 121.100 120.570 0.019 0.000 2.286 103 I HA -0.191 3.996 4.170 0.029 0.000 0.245 103 I C 2.300 178.428 176.117 0.017 0.000 1.104 103 I CA 0.920 62.229 61.300 0.015 0.000 1.397 103 I CB -0.470 37.534 38.000 0.007 0.000 1.072 103 I HN 0.037 nan 8.210 nan 0.000 0.417 104 A N 0.716 123.548 122.820 0.019 0.000 1.978 104 A HA -0.217 4.120 4.320 0.029 0.000 0.220 104 A C 2.233 179.833 177.584 0.026 0.000 1.170 104 A CA 2.361 54.413 52.037 0.025 0.000 0.636 104 A CB -1.089 17.932 19.000 0.035 0.000 0.810 104 A HN 0.536 nan 8.150 nan 0.000 0.448 105 T N -4.605 109.965 114.554 0.027 0.000 3.163 105 T HA 0.429 4.796 4.350 0.029 0.000 0.252 105 T C 1.208 175.920 174.700 0.020 0.000 1.056 105 T CA 0.945 63.059 62.100 0.024 0.000 0.947 105 T CB -0.037 68.847 68.868 0.026 0.000 1.016 105 T HN 1.699 nan 8.240 nan 0.000 0.554 106 G N 1.777 110.589 108.800 0.019 0.000 2.153 106 G HA2 -0.239 3.738 3.960 0.029 0.000 0.252 106 G HA3 -0.239 3.738 3.960 0.029 0.000 0.252 106 G C 0.454 175.364 174.900 0.017 0.000 0.994 106 G CA 0.320 45.430 45.100 0.016 0.000 0.698 106 G HN 0.567 nan 8.290 nan 0.000 0.521 107 D N 0.010 120.422 120.400 0.021 0.000 2.333 107 D HA 0.422 5.080 4.640 0.029 0.000 0.208 107 D C 1.361 177.678 176.300 0.028 0.000 0.984 107 D CA 1.362 55.376 54.000 0.023 0.000 0.873 107 D CB 0.465 41.280 40.800 0.026 0.000 0.935 107 D HN 0.962 nan 8.370 nan 0.000 0.521 108 A N -0.702 122.135 122.820 0.028 0.000 2.594 108 A HA 0.543 4.881 4.320 0.029 0.000 0.291 108 A C 0.365 177.960 177.584 0.019 0.000 1.105 108 A CA -0.425 51.628 52.037 0.027 0.000 0.694 108 A CB 1.656 20.678 19.000 0.037 0.000 1.291 108 A HN -0.134 nan 8.150 nan 0.000 0.410 109 S N -0.532 115.177 115.700 0.015 0.000 2.527 109 S HA 0.402 4.889 4.470 0.029 0.000 0.227 109 S C 0.207 174.812 174.600 0.007 0.000 1.059 109 S CA 0.522 58.728 58.200 0.011 0.000 0.919 109 S CB -0.001 63.205 63.200 0.010 0.000 0.805 109 S HN 0.511 nan 8.310 nan 0.000 0.500 110 I N 2.526 123.100 120.570 0.007 0.000 2.534 110 I HA 0.383 4.570 4.170 0.029 0.000 0.286 110 I C -1.595 174.521 176.117 -0.002 0.000 1.094 110 I CA -0.357 60.944 61.300 0.001 0.000 1.055 110 I CB 1.904 39.906 38.000 0.003 0.000 1.225 110 I HN 0.036 nan 8.210 nan 0.000 0.435 111 I N 6.675 127.237 120.570 -0.013 0.000 2.465 111 I HA 0.399 4.586 4.170 0.029 0.000 0.291 111 I C -0.042 176.049 176.117 -0.043 0.000 1.014 111 I CA -0.837 60.446 61.300 -0.029 0.000 1.093 111 I CB 2.252 40.230 38.000 -0.036 0.000 1.267 111 I HN 0.103 nan 8.210 nan 0.000 0.431 112 V N 5.293 125.175 119.914 -0.055 0.000 2.439 112 V HA 0.763 4.900 4.120 0.029 0.000 0.282 112 V C 0.335 176.363 176.094 -0.110 0.000 1.039 112 V CA -0.383 61.879 62.300 -0.063 0.000 0.913 112 V CB 1.451 33.246 31.823 -0.046 0.000 0.983 112 V HN 0.902 nan 8.190 nan 0.000 0.460 113 A N 3.489 126.243 122.820 -0.110 0.000 2.455 113 A HA 1.002 5.339 4.320 0.029 0.000 0.300 113 A C 0.093 177.606 177.584 -0.117 0.000 1.040 113 A CA 0.211 52.157 52.037 -0.152 0.000 0.697 113 A CB 2.028 20.927 19.000 -0.170 0.000 1.265 113 A HN 1.292 nan 8.150 nan 0.000 0.407 114 G N 0.015 108.736 108.800 -0.132 0.000 2.586 114 G HA2 0.689 4.666 3.960 0.029 0.000 0.105 114 G HA3 0.689 4.666 3.960 0.029 0.000 0.105 114 G C -0.112 174.731 174.900 -0.096 0.000 1.129 114 G CA 0.542 45.586 45.100 -0.093 0.000 1.127 114 G HN 1.996 nan 8.290 nan 0.000 0.532 115 G N -0.566 108.193 108.800 -0.068 0.000 2.660 115 G HA2 0.753 4.731 3.960 0.029 0.000 0.290 115 G HA3 0.753 4.731 3.960 0.029 0.000 0.290 115 G C -0.789 174.080 174.900 -0.052 0.000 1.432 115 G CA 0.031 45.095 45.100 -0.060 0.000 0.807 115 G HN 1.468 nan 8.290 nan 0.000 0.485 116 M N -0.563 119.007 119.600 -0.050 0.000 2.470 116 M HA 0.922 5.420 4.480 0.029 0.000 0.285 116 M C -1.758 174.515 176.300 -0.045 0.000 1.213 116 M CA -0.946 54.319 55.300 -0.058 0.000 0.901 116 M CB 2.804 35.364 32.600 -0.066 0.000 1.718 116 M HN 0.479 nan 8.290 nan 0.000 0.469 117 E N 0.758 120.927 120.200 -0.053 0.000 2.354 117 E HA 0.511 4.879 4.350 0.029 0.000 0.283 117 E C -2.019 174.559 176.600 -0.038 0.000 0.938 117 E CA -0.178 56.201 56.400 -0.036 0.000 0.777 117 E CB 2.500 32.184 29.700 -0.026 0.000 1.222 117 E HN 0.739 nan 8.360 nan 0.000 0.423 118 S N 5.020 120.707 115.700 -0.022 0.000 2.653 118 S HA 0.306 4.793 4.470 0.029 0.000 0.272 118 S C 0.629 175.250 174.600 0.034 0.000 1.221 118 S CA -0.414 57.786 58.200 0.000 0.000 1.149 118 S CB 0.241 63.428 63.200 -0.022 0.000 1.029 118 S HN 0.703 nan 8.310 nan 0.000 0.481 119 M N 2.335 121.975 119.600 0.067 0.000 2.229 119 M HA -0.045 4.452 4.480 0.029 0.000 0.264 119 M C 2.197 178.664 176.300 0.279 0.000 1.063 119 M CA 1.180 56.554 55.300 0.122 0.000 1.114 119 M CB -0.452 32.185 32.600 0.062 0.000 1.387 119 M HN 0.594 nan 8.290 nan 0.000 0.420 120 S N 0.555 116.399 115.700 0.240 0.000 2.359 120 S HA -0.065 4.422 4.470 0.029 0.000 0.224 120 S C 1.791 176.396 174.600 0.009 0.000 1.035 120 S CA 1.193 59.415 58.200 0.036 0.000 1.018 120 S CB -0.177 62.978 63.200 -0.075 0.000 0.876 120 S HN 0.421 nan 8.310 nan 0.000 0.448 121 M N 1.153 120.768 119.600 0.026 0.000 2.619 121 M HA 0.227 4.724 4.480 0.029 0.000 0.251 121 M C 0.838 177.155 176.300 0.028 0.000 1.106 121 M CA -0.052 55.259 55.300 0.019 0.000 1.086 121 M CB -1.595 31.013 32.600 0.014 0.000 1.465 121 M HN 0.180 nan 8.290 nan 0.000 0.506 122 A N 3.145 125.986 122.820 0.036 0.000 2.488 122 A HA 0.393 4.730 4.320 0.029 0.000 0.249 122 A C -1.990 175.587 177.584 -0.012 0.000 1.083 122 A CA -0.851 51.194 52.037 0.013 0.000 0.768 122 A CB -0.560 18.444 19.000 0.007 0.000 1.017 122 A HN 0.143 nan 8.150 nan 0.000 0.496 123 P HA 0.399 nan 4.420 nan 0.000 0.280 123 P C -0.761 176.513 177.300 -0.043 0.000 1.272 123 P CA -0.352 62.761 63.100 0.021 0.000 0.819 123 P CB 0.645 32.378 31.700 0.055 0.000 1.122 124 H N -1.324 117.779 119.070 0.054 0.000 2.488 124 H HA 0.518 5.091 4.556 0.030 0.000 0.347 124 H C 0.373 175.738 175.328 0.063 0.000 1.174 124 H CA 0.148 56.231 56.048 0.058 0.000 1.307 124 H CB 0.590 30.384 29.762 0.052 0.000 1.517 124 H HN 0.672 nan 8.280 nan 0.000 0.554 125 C N 0.241 119.663 119.300 0.203 0.000 3.332 125 C HA 0.971 5.448 4.460 0.029 0.000 0.329 125 C C -1.234 173.860 174.990 0.173 0.000 1.434 125 C CA -0.405 58.704 59.018 0.151 0.000 1.314 125 C CB 0.758 28.560 27.740 0.104 0.000 1.664 125 C HN 1.073 nan 8.230 nan 0.000 0.457 126 A N 0.192 123.110 122.820 0.162 0.000 2.582 126 A HA 0.630 4.967 4.320 0.029 0.000 0.297 126 A C -1.301 176.358 177.584 0.126 0.000 1.059 126 A CA -0.239 51.907 52.037 0.181 0.000 0.705 126 A CB 0.521 19.707 19.000 0.310 0.000 1.279 126 A HN 1.420 nan 8.150 nan 0.000 0.404 127 H N 2.750 121.818 119.070 -0.002 0.000 2.878 127 H HA 0.466 5.039 4.556 0.029 0.000 0.290 127 H C -0.493 174.765 175.328 -0.117 0.000 1.065 127 H CA 0.188 56.209 56.048 -0.044 0.000 1.477 127 H CB 0.547 30.287 29.762 -0.038 0.000 1.484 127 H HN 0.529 nan 8.280 nan 0.000 0.504 128 L N 4.969 125.956 121.223 -0.394 0.000 3.069 128 L HA 0.218 4.575 4.340 0.029 0.000 0.271 128 L C 2.302 178.925 176.870 -0.411 0.000 1.201 128 L CA -0.159 54.438 54.840 -0.403 0.000 1.015 128 L CB 0.261 42.175 42.059 -0.241 0.000 1.371 128 L HN 0.549 nan 8.230 nan 0.000 0.574 129 R N 0.718 120.864 120.500 -0.591 0.000 2.075 129 R HA -0.047 4.310 4.340 0.029 0.000 0.232 129 R C 2.206 178.356 176.300 -0.249 0.000 1.126 129 R CA 1.526 57.424 56.100 -0.337 0.000 0.963 129 R CB -0.297 29.875 30.300 -0.213 0.000 0.858 129 R HN 0.398 nan 8.270 nan 0.000 0.435 130 G N -0.073 108.544 108.800 -0.305 0.000 2.534 130 G HA2 0.157 4.135 3.960 0.029 0.000 0.217 130 G HA3 0.157 4.135 3.960 0.029 0.000 0.217 130 G C 0.517 175.330 174.900 -0.145 0.000 1.128 130 G CA 0.572 45.583 45.100 -0.149 0.000 0.784 130 G HN 0.628 nan 8.290 nan 0.000 0.542 131 G N -1.864 106.813 108.800 -0.205 0.000 2.712 131 G HA2 0.097 4.075 3.960 0.029 0.000 0.683 131 G HA3 0.097 4.075 3.960 0.029 0.000 0.683 131 G C -0.758 174.025 174.900 -0.195 0.000 1.320 131 G CA -0.442 44.552 45.100 -0.177 0.000 0.847 131 G HN 0.996 nan 8.290 nan 0.000 0.553 132 V N 1.246 121.053 119.914 -0.178 0.000 2.385 132 V HA 0.389 4.526 4.120 0.029 0.000 0.277 132 V C 1.123 177.182 176.094 -0.057 0.000 1.012 132 V CA -0.555 61.651 62.300 -0.157 0.000 0.832 132 V CB 1.200 32.858 31.823 -0.274 0.000 1.028 132 V HN 0.818 nan 8.190 nan 0.000 0.436 133 K N 3.037 123.416 120.400 -0.035 0.000 2.155 133 K HA 0.200 4.537 4.320 0.029 0.000 0.203 133 K C 0.397 177.002 176.600 0.008 0.000 1.052 133 K CA 1.139 57.418 56.287 -0.014 0.000 0.948 133 K CB 0.403 32.896 32.500 -0.012 0.000 0.728 133 K HN 0.702 nan 8.250 nan 0.000 0.448 134 M N -1.661 117.952 119.600 0.022 0.000 2.569 134 M HA 0.317 4.814 4.480 0.029 0.000 0.287 134 M C -1.645 174.690 176.300 0.058 0.000 1.130 134 M CA 0.179 55.502 55.300 0.038 0.000 0.885 134 M CB 2.029 34.644 32.600 0.025 0.000 1.759 134 M HN 0.259 nan 8.290 nan 0.000 0.515 135 G N 2.451 111.293 108.800 0.069 0.000 2.690 135 G HA2 -0.049 3.929 3.960 0.029 0.000 0.686 135 G HA3 -0.049 3.929 3.960 0.029 0.000 0.686 135 G C -1.484 173.492 174.900 0.127 0.000 1.277 135 G CA -0.386 44.761 45.100 0.078 0.000 0.799 135 G HN 0.913 nan 8.290 nan 0.000 0.613 136 D N -0.320 120.136 120.400 0.094 0.000 2.368 136 D HA 0.605 5.262 4.640 0.029 0.000 0.240 136 D C 0.584 176.993 176.300 0.181 0.000 1.169 136 D CA 1.221 55.268 54.000 0.079 0.000 0.906 136 D CB 0.591 41.392 40.800 0.003 0.000 1.187 136 D HN 0.845 nan 8.370 nan 0.000 0.435 137 F N -2.363 117.595 119.950 0.013 0.000 2.631 137 F HA 0.539 5.083 4.527 0.028 0.000 0.308 137 F C -0.901 174.913 175.800 0.022 0.000 1.097 137 F CA -1.291 56.720 58.000 0.019 0.000 0.952 137 F CB 1.225 40.236 39.000 0.019 0.000 1.307 137 F HN -0.083 nan 8.300 nan 0.000 0.450 138 K N 3.202 123.680 120.400 0.130 0.000 2.172 138 K HA 0.437 4.775 4.320 0.029 0.000 0.276 138 K C -0.560 176.104 176.600 0.107 0.000 1.013 138 K CA -0.787 55.515 56.287 0.026 0.000 0.913 138 K CB 1.057 33.605 32.500 0.079 0.000 1.055 138 K HN 0.549 nan 8.250 nan 0.000 0.461 139 M N 4.165 123.764 119.600 -0.001 0.000 2.156 139 M HA 0.181 4.678 4.480 0.029 0.000 0.345 139 M C -0.505 175.894 176.300 0.165 0.000 1.398 139 M CA -0.524 54.835 55.300 0.099 0.000 1.148 139 M CB 0.160 32.763 32.600 0.006 0.000 1.663 139 M HN 0.390 nan 8.290 nan 0.000 0.464 140 I N 3.034 123.723 120.570 0.198 0.000 2.371 140 I HA 0.092 4.279 4.170 0.029 0.000 0.290 140 I C 0.614 176.844 176.117 0.189 0.000 1.028 140 I CA -0.647 60.760 61.300 0.180 0.000 1.345 140 I CB 0.295 38.367 38.000 0.121 0.000 1.407 140 I HN 0.472 nan 8.210 nan 0.000 0.501 141 D N 5.112 125.605 120.400 0.156 0.000 2.346 141 D HA -0.003 4.654 4.640 0.029 0.000 0.260 141 D C 1.360 177.600 176.300 -0.100 0.000 1.252 141 D CA 0.099 54.008 54.000 -0.151 0.000 0.895 141 D CB 1.032 41.782 40.800 -0.082 0.000 1.097 141 D HN 0.703 nan 8.370 nan 0.000 0.489 142 T N 1.412 115.890 114.554 -0.127 0.000 2.867 142 T HA -0.206 4.161 4.350 0.029 0.000 0.268 142 T C 2.036 176.704 174.700 -0.053 0.000 1.057 142 T CA 0.668 62.736 62.100 -0.054 0.000 1.136 142 T CB -0.173 68.676 68.868 -0.032 0.000 0.874 142 T HN 0.488 nan 8.240 nan 0.000 0.466 143 M N 0.706 120.263 119.600 -0.072 0.000 2.080 143 M HA -0.070 4.428 4.480 0.029 0.000 0.260 143 M C 1.991 178.265 176.300 -0.043 0.000 1.068 143 M CA 1.890 57.157 55.300 -0.054 0.000 1.109 143 M CB -0.282 32.290 32.600 -0.046 0.000 1.342 143 M HN 0.196 nan 8.290 nan 0.000 0.405 144 I N 0.147 120.706 120.570 -0.019 0.000 2.286 144 I HA -0.228 3.960 4.170 0.029 0.000 0.245 144 I C 2.367 178.494 176.117 0.016 0.000 1.104 144 I CA 1.288 62.608 61.300 0.033 0.000 1.397 144 I CB -1.199 36.852 38.000 0.085 0.000 1.072 144 I HN 0.337 nan 8.210 nan 0.000 0.417 145 K N 1.544 121.947 120.400 0.005 0.000 2.031 145 K HA -0.141 4.196 4.320 0.029 0.000 0.205 145 K C 1.509 178.090 176.600 -0.031 0.000 1.049 145 K CA 1.673 57.959 56.287 -0.003 0.000 0.939 145 K CB -0.087 32.416 32.500 0.006 0.000 0.717 145 K HN 0.182 nan 8.250 nan 0.000 0.438 146 D N -1.443 118.937 120.400 -0.033 0.000 2.327 146 D HA 0.080 4.738 4.640 0.029 0.000 0.205 146 D C 1.528 177.800 176.300 -0.047 0.000 0.989 146 D CA 1.029 55.005 54.000 -0.040 0.000 0.873 146 D CB 0.479 41.261 40.800 -0.029 0.000 0.955 146 D HN 0.433 nan 8.370 nan 0.000 0.515 147 G N -0.010 108.757 108.800 -0.054 0.000 2.641 147 G HA2 0.105 4.082 3.960 0.029 0.000 0.207 147 G HA3 0.105 4.082 3.960 0.029 0.000 0.207 147 G C 1.355 176.196 174.900 -0.097 0.000 1.137 147 G CA -0.055 45.002 45.100 -0.072 0.000 0.824 147 G HN 0.178 nan 8.290 nan 0.000 0.547 148 L N 0.698 121.854 121.223 -0.111 0.000 2.966 148 L HA 0.300 4.658 4.340 0.029 0.000 0.262 148 L C 0.031 176.745 176.870 -0.260 0.000 1.165 148 L CA 0.106 54.809 54.840 -0.228 0.000 0.978 148 L CB 1.207 43.145 42.059 -0.202 0.000 1.337 148 L HN -0.059 nan 8.230 nan 0.000 0.563 149 T N -0.313 114.178 114.554 -0.106 0.000 2.794 149 T HA 0.199 4.567 4.350 0.029 0.000 0.280 149 T C -0.629 174.031 174.700 -0.066 0.000 0.987 149 T CA -0.396 61.674 62.100 -0.050 0.000 0.993 149 T CB 2.186 71.054 68.868 0.001 0.000 0.939 149 T HN -0.057 nan 8.240 nan 0.000 0.449 150 D N 1.537 121.914 120.400 -0.038 0.000 2.424 150 D HA 0.372 5.029 4.640 0.029 0.000 0.244 150 D C 0.976 177.157 176.300 -0.197 0.000 1.134 150 D CA -0.188 53.774 54.000 -0.063 0.000 0.881 150 D CB 0.799 41.609 40.800 0.017 0.000 1.191 150 D HN 0.531 nan 8.370 nan 0.000 0.445 151 A N 3.068 125.645 122.820 -0.405 0.000 2.072 151 A HA 0.007 4.344 4.320 0.029 0.000 0.216 151 A C 1.386 178.531 177.584 -0.730 0.000 1.156 151 A CA 0.579 52.244 52.037 -0.619 0.000 0.701 151 A CB -0.397 18.101 19.000 -0.837 0.000 0.816 151 A HN 0.624 nan 8.150 nan 0.000 0.458 152 F N -2.708 117.119 119.950 -0.204 0.000 2.317 152 F HA 0.139 4.683 4.527 0.028 0.000 0.290 152 F C 1.755 177.189 175.800 -0.610 0.000 1.075 152 F CA 0.678 58.441 58.000 -0.394 0.000 1.380 152 F CB -0.426 38.307 39.000 -0.445 0.000 1.093 152 F HN 0.206 nan 8.300 nan 0.000 0.524 153 Y N -0.379 119.805 120.300 -0.193 0.000 2.481 153 Y HA 0.380 4.947 4.550 0.028 0.000 0.258 153 Y C 2.015 177.629 175.900 -0.476 0.000 1.103 153 Y CA 0.109 57.936 58.100 -0.455 0.000 1.287 153 Y CB -0.022 37.843 38.460 -0.991 0.000 1.108 153 Y HN 0.138 nan 8.280 nan 0.000 0.529 154 G N 0.050 108.710 108.800 -0.233 0.000 2.148 154 G HA2 -0.329 3.648 3.960 0.029 0.000 0.254 154 G HA3 -0.329 3.648 3.960 0.029 0.000 0.254 154 G C -0.218 174.691 174.900 0.015 0.000 0.981 154 G CA 0.555 45.595 45.100 -0.099 0.000 0.670 154 G HN 0.425 nan 8.290 nan 0.000 0.528 155 Y N -1.080 119.289 120.300 0.114 0.000 2.567 155 Y HA 0.809 5.376 4.550 0.028 0.000 0.333 155 Y C 0.481 176.432 175.900 0.085 0.000 1.106 155 Y CA -2.878 55.284 58.100 0.103 0.000 1.157 155 Y CB 0.462 38.973 38.460 0.086 0.000 1.277 155 Y HN 0.279 nan 8.280 nan 0.000 0.490 156 H N 2.669 121.886 119.070 0.245 0.000 2.836 156 H HA 0.051 4.625 4.556 0.029 0.000 0.368 156 H C 1.029 176.337 175.328 -0.033 0.000 1.164 156 H CA 0.352 56.455 56.048 0.090 0.000 1.425 156 H CB 1.031 30.848 29.762 0.091 0.000 1.414 156 H HN 0.840 nan 8.280 nan 0.000 0.614 157 M N 2.824 122.189 119.600 -0.392 0.000 2.267 157 M HA -0.106 4.392 4.480 0.029 0.000 0.263 157 M C 2.263 178.253 176.300 -0.516 0.000 1.063 157 M CA 1.291 56.453 55.300 -0.231 0.000 1.090 157 M CB -1.291 31.274 32.600 -0.058 0.000 1.392 157 M HN 0.762 nan 8.290 nan 0.000 0.422 158 G N -0.415 108.004 108.800 -0.636 0.000 2.443 158 G HA2 -0.149 3.828 3.960 0.029 0.000 0.219 158 G HA3 -0.149 3.828 3.960 0.029 0.000 0.219 158 G C 1.547 175.735 174.900 -1.186 0.000 1.131 158 G CA 1.157 45.206 45.100 -1.752 0.000 0.775 158 G HN 0.393 nan 8.290 nan 0.000 0.547 159 T N 1.051 115.149 114.554 -0.760 0.000 2.857 159 T HA -0.122 4.245 4.350 0.029 0.000 0.266 159 T C 2.842 177.231 174.700 -0.519 0.000 1.048 159 T CA 1.940 63.693 62.100 -0.577 0.000 1.139 159 T CB -0.449 67.984 68.868 -0.725 0.000 0.874 159 T HN 0.572 nan 8.240 nan 0.000 0.455 160 T N 0.867 115.193 114.554 -0.380 0.000 2.833 160 T HA 0.049 4.416 4.350 0.029 0.000 0.269 160 T C 2.234 176.747 174.700 -0.312 0.000 1.054 160 T CA 1.057 63.018 62.100 -0.232 0.000 1.135 160 T CB -0.487 68.328 68.868 -0.089 0.000 0.869 160 T HN 0.306 nan 8.240 nan 0.000 0.466 161 A N 1.882 124.368 122.820 -0.558 0.000 1.873 161 A HA -0.070 4.267 4.320 0.029 0.000 0.215 161 A C 2.477 179.880 177.584 -0.301 0.000 1.186 161 A CA 1.399 53.114 52.037 -0.537 0.000 0.616 161 A CB -0.591 17.773 19.000 -1.059 0.000 0.823 161 A HN 0.437 nan 8.150 nan 0.000 0.442 162 E N 0.598 120.618 120.200 -0.300 0.000 2.085 162 E HA -0.187 4.180 4.350 0.029 0.000 0.194 162 E C 1.765 178.287 176.600 -0.130 0.000 0.994 162 E CA 1.289 57.588 56.400 -0.168 0.000 0.801 162 E CB -0.454 29.147 29.700 -0.165 0.000 0.743 162 E HN 0.579 nan 8.360 nan 0.000 0.453 163 N N 0.373 118.972 118.700 -0.168 0.000 2.120 163 N HA -0.122 4.635 4.740 0.029 0.000 0.188 163 N C 2.028 177.525 175.510 -0.021 0.000 1.024 163 N CA 0.888 53.874 53.050 -0.108 0.000 0.852 163 N CB -0.462 37.948 38.487 -0.129 0.000 1.003 163 N HN 0.019 nan 8.380 nan 0.000 0.424 164 V N 1.462 121.363 119.914 -0.021 0.000 2.358 164 V HA -0.161 3.977 4.120 0.029 0.000 0.246 164 V C 2.421 178.585 176.094 0.116 0.000 1.047 164 V CA 1.649 63.991 62.300 0.070 0.000 1.035 164 V CB -1.040 30.751 31.823 -0.054 0.000 0.658 164 V HN 0.285 nan 8.190 nan 0.000 0.452 165 A N -0.279 122.554 122.820 0.022 0.000 1.908 165 A HA -0.281 4.057 4.320 0.029 0.000 0.218 165 A C 2.327 179.956 177.584 0.076 0.000 1.181 165 A CA 2.255 54.318 52.037 0.043 0.000 0.627 165 A CB -0.419 18.584 19.000 0.004 0.000 0.818 165 A HN 0.545 nan 8.150 nan 0.000 0.445 166 K N -1.328 119.100 120.400 0.046 0.000 2.116 166 K HA -0.060 4.277 4.320 0.029 0.000 0.203 166 K C 2.373 178.993 176.600 0.033 0.000 1.052 166 K CA 1.203 57.506 56.287 0.026 0.000 0.952 166 K CB -0.094 32.401 32.500 -0.008 0.000 0.729 166 K HN 0.599 nan 8.250 nan 0.000 0.446 167 Q N -0.748 119.093 119.800 0.069 0.000 2.119 167 Q HA -0.149 4.209 4.340 0.029 0.000 0.201 167 Q C 0.765 176.695 176.000 -0.117 0.000 0.972 167 Q CA 1.468 57.269 55.803 -0.003 0.000 0.847 167 Q CB 0.132 28.905 28.738 0.059 0.000 0.903 167 Q HN 0.344 nan 8.270 nan 0.000 0.433 168 W N 0.641 121.919 121.300 -0.037 0.000 3.316 168 W HA 0.234 4.912 4.660 0.030 0.000 0.327 168 W C -0.251 176.253 176.519 -0.025 0.000 1.232 168 W CA -0.210 57.116 57.345 -0.031 0.000 1.805 168 W CB 0.304 29.743 29.460 -0.035 0.000 1.090 168 W HN 0.101 nan 8.180 nan 0.000 0.654 169 Q N 0.576 120.449 119.800 0.122 0.000 2.443 169 Q HA -0.212 4.146 4.340 0.029 0.000 0.337 169 Q C -0.567 175.487 176.000 0.090 0.000 1.401 169 Q CA 0.424 56.270 55.803 0.072 0.000 0.943 169 Q CB -1.864 26.892 28.738 0.030 0.000 1.177 169 Q HN 0.320 nan 8.270 nan 0.000 0.394 170 L N 1.243 122.526 121.223 0.099 0.000 2.257 170 L HA 0.301 4.658 4.340 0.029 0.000 0.290 170 L C 1.009 177.910 176.870 0.053 0.000 1.044 170 L CA -0.417 54.468 54.840 0.074 0.000 0.810 170 L CB 1.224 43.317 42.059 0.057 0.000 1.193 170 L HN 0.267 nan 8.230 nan 0.000 0.425 171 S N 2.288 118.018 115.700 0.050 0.000 2.600 171 S HA 0.176 4.663 4.470 0.029 0.000 0.265 171 S C 1.034 175.662 174.600 0.047 0.000 1.325 171 S CA -0.601 57.625 58.200 0.044 0.000 1.002 171 S CB 1.497 64.723 63.200 0.042 0.000 0.921 171 S HN 0.696 nan 8.310 nan 0.000 0.554 172 R N 1.012 121.539 120.500 0.045 0.000 2.083 172 R HA -0.138 4.220 4.340 0.029 0.000 0.237 172 R C 1.337 177.672 176.300 0.058 0.000 1.137 172 R CA 2.431 58.562 56.100 0.051 0.000 0.951 172 R CB -1.227 29.099 30.300 0.043 0.000 0.851 172 R HN 0.797 nan 8.270 nan 0.000 0.434 173 D N 0.201 120.632 120.400 0.052 0.000 2.123 173 D HA -0.195 4.463 4.640 0.029 0.000 0.196 173 D C 1.686 178.028 176.300 0.069 0.000 0.992 173 D CA 1.519 55.552 54.000 0.054 0.000 0.833 173 D CB -0.264 40.563 40.800 0.045 0.000 0.954 173 D HN 0.529 nan 8.370 nan 0.000 0.455 174 E N 0.480 120.723 120.200 0.072 0.000 2.031 174 E HA -0.198 4.170 4.350 0.029 0.000 0.193 174 E C 2.061 178.734 176.600 0.121 0.000 0.994 174 E CA 0.847 57.301 56.400 0.090 0.000 0.800 174 E CB 0.086 29.831 29.700 0.075 0.000 0.752 174 E HN 0.272 nan 8.360 nan 0.000 0.447 175 Q N 0.347 120.205 119.800 0.097 0.000 2.082 175 Q HA -0.246 4.111 4.340 0.029 0.000 0.211 175 Q C 1.999 178.102 176.000 0.172 0.000 1.002 175 Q CA 2.041 57.916 55.803 0.120 0.000 0.868 175 Q CB -0.176 28.617 28.738 0.092 0.000 0.931 175 Q HN 0.313 nan 8.270 nan 0.000 0.414 176 D N -0.150 120.326 120.400 0.126 0.000 2.117 176 D HA -0.130 4.528 4.640 0.029 0.000 0.197 176 D C 1.767 178.132 176.300 0.109 0.000 0.987 176 D CA 1.336 55.401 54.000 0.108 0.000 0.829 176 D CB -0.312 40.533 40.800 0.075 0.000 0.961 176 D HN 0.312 nan 8.370 nan 0.000 0.460 177 A N 0.322 123.209 122.820 0.113 0.000 1.883 177 A HA -0.200 4.138 4.320 0.029 0.000 0.217 177 A C 2.187 179.842 177.584 0.119 0.000 1.186 177 A CA 1.266 53.362 52.037 0.100 0.000 0.624 177 A CB -1.140 17.919 19.000 0.098 0.000 0.822 177 A HN 0.296 nan 8.150 nan 0.000 0.444 178 F N 0.775 120.747 119.950 0.036 0.000 2.134 178 F HA -0.061 4.483 4.527 0.028 0.000 0.299 178 F C 2.524 178.345 175.800 0.034 0.000 1.097 178 F CA 1.273 59.296 58.000 0.037 0.000 1.264 178 F CB -0.282 38.745 39.000 0.045 0.000 1.001 178 F HN 0.267 nan 8.300 nan 0.000 0.479 179 A N -0.028 122.935 122.820 0.238 0.000 1.858 179 A HA -0.165 4.173 4.320 0.029 0.000 0.216 179 A C 2.258 179.849 177.584 0.012 0.000 1.190 179 A CA 2.147 54.265 52.037 0.136 0.000 0.617 179 A CB -1.428 17.660 19.000 0.147 0.000 0.827 179 A HN 0.251 nan 8.150 nan 0.000 0.443 180 V N -0.023 119.898 119.914 0.013 0.000 2.392 180 V HA -0.273 3.864 4.120 0.029 0.000 0.249 180 V C 3.006 179.063 176.094 -0.062 0.000 1.059 180 V CA 1.993 64.282 62.300 -0.018 0.000 1.051 180 V CB -1.325 30.497 31.823 -0.002 0.000 0.658 180 V HN 0.631 nan 8.190 nan 0.000 0.455 181 A N -0.761 121.996 122.820 -0.104 0.000 1.930 181 A HA -0.213 4.125 4.320 0.029 0.000 0.217 181 A C 2.550 180.017 177.584 -0.194 0.000 1.175 181 A CA 2.056 53.998 52.037 -0.158 0.000 0.627 181 A CB -0.703 18.170 19.000 -0.213 0.000 0.815 181 A HN 0.476 nan 8.150 nan 0.000 0.443 182 S N -0.956 114.598 115.700 -0.243 0.000 2.368 182 S HA -0.194 4.293 4.470 0.029 0.000 0.225 182 S C 2.208 176.758 174.600 -0.083 0.000 1.030 182 S CA 1.579 59.670 58.200 -0.183 0.000 0.999 182 S CB -0.356 62.755 63.200 -0.150 0.000 0.844 182 S HN 0.596 nan 8.310 nan 0.000 0.459 183 Q N 1.096 120.856 119.800 -0.066 0.000 2.050 183 Q HA -0.052 4.306 4.340 0.029 0.000 0.202 183 Q C 1.994 177.966 176.000 -0.047 0.000 0.980 183 Q CA 1.469 57.245 55.803 -0.045 0.000 0.840 183 Q CB -0.838 27.872 28.738 -0.046 0.000 0.898 183 Q HN 0.705 nan 8.270 nan 0.000 0.424 184 N N 0.339 119.002 118.700 -0.062 0.000 2.188 184 N HA -0.108 4.649 4.740 0.029 0.000 0.184 184 N C 1.785 177.252 175.510 -0.072 0.000 1.018 184 N CA 0.631 53.640 53.050 -0.068 0.000 0.858 184 N CB 0.082 38.530 38.487 -0.065 0.000 0.989 184 N HN 0.165 nan 8.380 nan 0.000 0.426 185 K N 0.844 121.202 120.400 -0.071 0.000 2.031 185 K HA 0.018 4.356 4.320 0.029 0.000 0.205 185 K C 2.207 178.785 176.600 -0.036 0.000 1.049 185 K CA 0.876 57.122 56.287 -0.068 0.000 0.939 185 K CB -0.070 32.382 32.500 -0.080 0.000 0.717 185 K HN 0.097 nan 8.250 nan 0.000 0.438 186 A N 1.657 124.491 122.820 0.024 0.000 1.883 186 A HA -0.267 4.071 4.320 0.029 0.000 0.217 186 A C 2.046 179.704 177.584 0.124 0.000 1.186 186 A CA 1.868 53.998 52.037 0.155 0.000 0.624 186 A CB -0.569 18.523 19.000 0.152 0.000 0.822 186 A HN 0.426 nan 8.150 nan 0.000 0.444 187 E N -0.265 119.934 120.200 -0.002 0.000 2.058 187 E HA -0.183 4.185 4.350 0.029 0.000 0.194 187 E C 2.171 178.691 176.600 -0.134 0.000 0.997 187 E CA 1.210 57.530 56.400 -0.132 0.000 0.801 187 E CB -0.271 29.271 29.700 -0.264 0.000 0.746 187 E HN 0.554 nan 8.360 nan 0.000 0.450 188 A N 1.051 123.803 122.820 -0.113 0.000 1.902 188 A HA -0.087 4.250 4.320 0.029 0.000 0.217 188 A C 2.371 179.871 177.584 -0.141 0.000 1.181 188 A CA 1.854 53.821 52.037 -0.117 0.000 0.623 188 A CB -0.723 18.216 19.000 -0.103 0.000 0.818 188 A HN 0.415 nan 8.150 nan 0.000 0.443 189 A N -0.993 121.718 122.820 -0.182 0.000 1.930 189 A HA -0.159 4.179 4.320 0.029 0.000 0.217 189 A C 2.180 179.534 177.584 -0.383 0.000 1.175 189 A CA 1.716 53.536 52.037 -0.362 0.000 0.627 189 A CB -0.496 18.151 19.000 -0.588 0.000 0.815 189 A HN 0.669 nan 8.150 nan 0.000 0.443 190 Q N -0.109 119.616 119.800 -0.126 0.000 2.016 190 Q HA -0.168 4.189 4.340 0.029 0.000 0.200 190 Q C 1.962 177.973 176.000 0.018 0.000 0.978 190 Q CA 1.651 57.511 55.803 0.095 0.000 0.833 190 Q CB -0.149 28.752 28.738 0.272 0.000 0.895 190 Q HN 0.600 nan 8.270 nan 0.000 0.427 191 K N 0.253 120.638 120.400 -0.025 0.000 2.113 191 K HA -0.175 4.162 4.320 0.029 0.000 0.208 191 K C 1.482 178.056 176.600 -0.043 0.000 1.047 191 K CA 1.451 57.720 56.287 -0.031 0.000 0.928 191 K CB -0.044 32.416 32.500 -0.067 0.000 0.716 191 K HN 0.288 nan 8.250 nan 0.000 0.446 192 D N -1.038 119.314 120.400 -0.079 0.000 2.347 192 D HA 0.003 4.660 4.640 0.029 0.000 0.213 192 D C 0.976 177.229 176.300 -0.078 0.000 0.985 192 D CA 0.909 54.861 54.000 -0.080 0.000 0.879 192 D CB 0.531 41.268 40.800 -0.105 0.000 0.919 192 D HN 0.445 nan 8.370 nan 0.000 0.526 193 G N 0.832 109.583 108.800 -0.082 0.000 2.134 193 G HA2 -0.301 3.677 3.960 0.029 0.000 0.209 193 G HA3 -0.301 3.677 3.960 0.029 0.000 0.209 193 G C 1.143 175.984 174.900 -0.098 0.000 0.993 193 G CA -0.009 45.058 45.100 -0.056 0.000 0.669 193 G HN 0.290 nan 8.290 nan 0.000 0.519 194 R N -0.963 119.408 120.500 -0.216 0.000 2.235 194 R HA 0.158 4.515 4.340 0.029 0.000 0.213 194 R C 1.551 177.698 176.300 -0.255 0.000 1.059 194 R CA 1.025 56.962 56.100 -0.272 0.000 0.997 194 R CB -0.194 29.878 30.300 -0.380 0.000 0.884 194 R HN 0.420 nan 8.270 nan 0.000 0.462 195 F N 0.648 120.579 119.950 -0.031 0.000 2.776 195 F HA 0.116 4.659 4.527 0.025 0.000 0.300 195 F C 2.130 177.875 175.800 -0.091 0.000 1.116 195 F CA 0.082 58.053 58.000 -0.048 0.000 1.375 195 F CB -0.173 38.815 39.000 -0.019 0.000 1.109 195 F HN -0.133 nan 8.300 nan 0.000 0.585 196 K N 0.780 121.217 120.400 0.061 0.000 2.044 196 K HA -0.205 4.132 4.320 0.029 0.000 0.210 196 K C 1.493 178.029 176.600 -0.106 0.000 1.049 196 K CA 2.135 58.419 56.287 -0.006 0.000 0.927 196 K CB -0.110 32.383 32.500 -0.011 0.000 0.713 196 K HN 0.056 nan 8.250 nan 0.000 0.443 197 D N 0.579 120.866 120.400 -0.189 0.000 2.097 197 D HA -0.195 4.463 4.640 0.029 0.000 0.195 197 D C 1.907 177.723 176.300 -0.807 0.000 0.989 197 D CA 1.671 55.434 54.000 -0.395 0.000 0.827 197 D CB -0.218 40.365 40.800 -0.361 0.000 0.966 197 D HN 0.604 nan 8.370 nan 0.000 0.456 198 E N 0.655 120.371 120.200 -0.807 0.000 2.107 198 E HA -0.101 4.266 4.350 0.029 0.000 0.191 198 E C 0.873 177.311 176.600 -0.270 0.000 0.982 198 E CA 0.396 56.343 56.400 -0.755 0.000 0.809 198 E CB -0.074 29.491 29.700 -0.225 0.000 0.756 198 E HN 0.228 nan 8.360 nan 0.000 0.459 199 I N 2.623 123.110 120.570 -0.139 0.000 2.496 199 I HA 0.061 4.248 4.170 0.029 0.000 0.285 199 I C -0.106 175.992 176.117 -0.032 0.000 1.080 199 I CA -0.520 60.755 61.300 -0.043 0.000 1.404 199 I CB 1.619 39.621 38.000 0.005 0.000 1.403 199 I HN -0.008 nan 8.210 nan 0.000 0.539 200 V N 9.257 129.178 119.914 0.010 0.000 2.427 200 V HA 0.441 4.579 4.120 0.029 0.000 0.286 200 V C -2.187 173.955 176.094 0.079 0.000 1.034 200 V CA -2.001 60.318 62.300 0.032 0.000 0.893 200 V CB 1.748 33.593 31.823 0.037 0.000 0.982 200 V HN 0.528 nan 8.190 nan 0.000 0.452 201 P HA 0.236 nan 4.420 nan 0.000 0.271 201 P C -1.432 175.954 177.300 0.143 0.000 1.218 201 P CA 0.127 63.292 63.100 0.108 0.000 0.780 201 P CB 0.297 32.030 31.700 0.054 0.000 0.901 202 F N 3.160 123.153 119.950 0.073 0.000 2.493 202 F HA 0.432 4.970 4.527 0.017 0.000 0.329 202 F C -0.805 175.044 175.800 0.081 0.000 1.126 202 F CA -1.200 56.828 58.000 0.046 0.000 0.937 202 F CB 0.924 39.923 39.000 -0.001 0.000 1.146 202 F HN 0.047 nan 8.300 nan 0.000 0.442 203 I N 7.482 127.603 120.570 -0.747 0.000 2.308 203 I HA 0.162 4.350 4.170 0.029 0.000 0.293 203 I C -0.171 175.618 176.117 -0.546 0.000 1.078 203 I CA -0.725 60.292 61.300 -0.471 0.000 1.292 203 I CB 0.433 38.216 38.000 -0.361 0.000 1.423 203 I HN 0.237 nan 8.210 nan 0.000 0.493 204 V N 7.730 127.630 119.914 -0.023 0.000 2.415 204 V HA 0.072 4.209 4.120 0.029 0.000 0.267 204 V C 0.966 177.079 176.094 0.033 0.000 1.042 204 V CA -0.600 61.805 62.300 0.175 0.000 1.000 204 V CB -0.179 31.812 31.823 0.280 0.000 1.015 204 V HN 0.539 nan 8.190 nan 0.000 0.478 205 K N 4.214 124.616 120.400 0.003 0.000 2.339 205 K HA 0.405 4.743 4.320 0.029 0.000 0.286 205 K C 0.504 177.113 176.600 0.016 0.000 1.050 205 K CA 0.120 56.399 56.287 -0.014 0.000 0.956 205 K CB 1.592 34.075 32.500 -0.028 0.000 0.990 205 K HN 0.819 nan 8.250 nan 0.000 0.475 206 G N 1.631 110.435 108.800 0.008 0.000 2.820 206 G HA2 0.293 4.270 3.960 0.029 0.000 0.291 206 G HA3 0.293 4.270 3.960 0.029 0.000 0.291 206 G C 0.655 175.559 174.900 0.005 0.000 1.323 206 G CA -0.490 44.617 45.100 0.012 0.000 1.055 206 G HN 0.507 nan 8.290 nan 0.000 0.520 207 R N -0.494 120.010 120.500 0.006 0.000 2.121 207 R HA 0.181 4.539 4.340 0.029 0.000 0.206 207 R C 0.774 177.075 176.300 0.001 0.000 1.094 207 R CA 0.428 56.530 56.100 0.003 0.000 1.055 207 R CB -0.219 30.084 30.300 0.005 0.000 0.964 207 R HN 0.379 nan 8.270 nan 0.000 0.473 208 K N 1.460 121.861 120.400 0.002 0.000 2.827 208 K HA 0.311 4.649 4.320 0.029 0.000 0.222 208 K C -0.443 176.157 176.600 -0.001 0.000 1.114 208 K CA 0.302 56.589 56.287 -0.000 0.000 1.206 208 K CB 0.715 33.215 32.500 -0.000 0.000 1.035 208 K HN 0.516 nan 8.250 nan 0.000 0.464 209 G N 1.470 110.269 108.800 -0.001 0.000 2.627 209 G HA2 -0.120 3.857 3.960 0.029 0.000 0.680 209 G HA3 -0.120 3.857 3.960 0.029 0.000 0.680 209 G C -1.626 173.273 174.900 -0.002 0.000 1.341 209 G CA -1.202 43.896 45.100 -0.003 0.000 0.835 209 G HN 0.135 nan 8.290 nan 0.000 0.643 210 D N 0.228 120.623 120.400 -0.009 0.000 2.302 210 D HA 0.575 5.232 4.640 0.029 0.000 0.248 210 D C 0.578 176.876 176.300 -0.003 0.000 1.094 210 D CA 0.252 54.245 54.000 -0.012 0.000 0.897 210 D CB 1.492 42.272 40.800 -0.033 0.000 1.200 210 D HN 0.479 nan 8.370 nan 0.000 0.429 211 I N 1.270 121.847 120.570 0.012 0.000 2.362 211 I HA 0.137 4.324 4.170 0.029 0.000 0.289 211 I C 0.102 176.242 176.117 0.038 0.000 0.994 211 I CA -0.449 60.866 61.300 0.026 0.000 1.158 211 I CB 1.637 39.662 38.000 0.040 0.000 1.315 211 I HN 0.077 nan 8.210 nan 0.000 0.451 212 T N 6.041 120.611 114.554 0.026 0.000 2.749 212 T HA 0.320 4.687 4.350 0.029 0.000 0.295 212 T C -0.092 174.655 174.700 0.078 0.000 0.936 212 T CA -0.348 61.775 62.100 0.039 0.000 1.060 212 T CB 0.716 69.590 68.868 0.011 0.000 0.904 212 T HN 0.178 nan 8.240 nan 0.000 0.500 213 V N 4.782 124.791 119.914 0.160 0.000 2.328 213 V HA 0.335 4.473 4.120 0.029 0.000 0.278 213 V C 0.262 176.454 176.094 0.163 0.000 1.021 213 V CA -0.741 61.649 62.300 0.150 0.000 0.838 213 V CB 1.135 33.069 31.823 0.184 0.000 0.999 213 V HN 0.999 nan 8.190 nan 0.000 0.447 214 D N 2.541 122.993 120.400 0.087 0.000 2.556 214 D HA 0.429 5.087 4.640 0.029 0.000 0.237 214 D C 0.144 176.477 176.300 0.054 0.000 1.296 214 D CA 0.128 54.176 54.000 0.079 0.000 0.807 214 D CB 0.906 41.742 40.800 0.060 0.000 1.084 214 D HN 0.566 nan 8.370 nan 0.000 0.510 215 A N -0.003 122.835 122.820 0.031 0.000 2.401 215 A HA 0.516 4.853 4.320 0.029 0.000 0.310 215 A C -0.935 176.637 177.584 -0.020 0.000 1.075 215 A CA -0.803 51.248 52.037 0.024 0.000 0.746 215 A CB 1.215 20.235 19.000 0.034 0.000 1.277 215 A HN 0.004 nan 8.150 nan 0.000 0.425 216 D N 1.943 122.325 120.400 -0.030 0.000 2.344 216 D HA 0.109 4.766 4.640 0.029 0.000 0.253 216 D C 1.010 177.297 176.300 -0.023 0.000 1.255 216 D CA 0.333 54.293 54.000 -0.066 0.000 0.894 216 D CB 1.021 41.730 40.800 -0.152 0.000 1.067 216 D HN 0.769 nan 8.370 nan 0.000 0.492 217 E N 1.959 122.136 120.200 -0.037 0.000 2.478 217 E HA -0.165 4.203 4.350 0.029 0.000 0.194 217 E C 1.128 177.757 176.600 0.048 0.000 1.045 217 E CA 0.101 56.483 56.400 -0.031 0.000 0.868 217 E CB -0.042 29.607 29.700 -0.085 0.000 0.885 217 E HN 0.399 nan 8.360 nan 0.000 0.505 218 Y N 1.794 122.059 120.300 -0.059 0.000 2.457 218 Y HA 0.191 4.758 4.550 0.028 0.000 0.292 218 Y C 0.569 176.469 175.900 0.000 0.000 1.125 218 Y CA -0.458 57.626 58.100 -0.027 0.000 1.254 218 Y CB 0.196 38.646 38.460 -0.017 0.000 1.012 218 Y HN -0.073 nan 8.280 nan 0.000 0.555 219 I N 4.302 124.861 120.570 -0.018 0.000 2.581 219 I HA -0.025 4.162 4.170 0.029 0.000 0.285 219 I C 0.111 176.245 176.117 0.029 0.000 1.129 219 I CA 0.327 61.618 61.300 -0.014 0.000 1.397 219 I CB 0.161 38.232 38.000 0.118 0.000 1.399 219 I HN 0.052 nan 8.210 nan 0.000 0.537 220 R N 5.305 125.780 120.500 -0.041 0.000 2.390 220 R HA 0.386 4.743 4.340 0.029 0.000 0.291 220 R C -0.801 175.610 176.300 0.185 0.000 1.070 220 R CA -0.765 55.342 56.100 0.013 0.000 1.014 220 R CB 0.474 30.733 30.300 -0.067 0.000 1.007 220 R HN 0.430 nan 8.270 nan 0.000 0.466 221 H N 0.546 119.588 119.070 -0.047 0.000 2.489 221 H HA 0.264 4.837 4.556 0.028 0.000 0.322 221 H C 1.044 176.355 175.328 -0.029 0.000 1.091 221 H CA -0.054 55.976 56.048 -0.030 0.000 1.291 221 H CB 1.606 31.356 29.762 -0.020 0.000 1.436 221 H HN 0.960 nan 8.280 nan 0.000 0.480 222 G N 2.109 110.934 108.800 0.042 0.000 2.225 222 G HA2 -0.155 3.822 3.960 0.029 0.000 0.264 222 G HA3 -0.155 3.822 3.960 0.029 0.000 0.264 222 G C 0.371 175.274 174.900 0.006 0.000 1.060 222 G CA 0.010 45.118 45.100 0.014 0.000 0.833 222 G HN 0.900 nan 8.290 nan 0.000 0.498 223 A N 0.437 123.256 122.820 -0.002 0.000 2.524 223 A HA 0.646 4.983 4.320 0.029 0.000 0.250 223 A C 1.051 178.630 177.584 -0.008 0.000 1.078 223 A CA 1.222 53.254 52.037 -0.009 0.000 0.761 223 A CB 0.183 19.171 19.000 -0.020 0.000 1.012 223 A HN 1.885 nan 8.150 nan 0.000 0.500 224 T N 0.760 115.312 114.554 -0.003 0.000 2.925 224 T HA 0.454 4.821 4.350 0.029 0.000 0.285 224 T C 0.896 175.599 174.700 0.004 0.000 1.021 224 T CA -0.657 61.442 62.100 -0.001 0.000 1.042 224 T CB 1.074 69.943 68.868 0.001 0.000 1.037 224 T HN 0.460 nan 8.240 nan 0.000 0.481 225 L N 1.395 122.622 121.223 0.007 0.000 2.027 225 L HA 0.059 4.416 4.340 0.029 0.000 0.206 225 L C 2.243 179.122 176.870 0.015 0.000 1.074 225 L CA 2.265 57.113 54.840 0.014 0.000 0.745 225 L CB -1.212 40.856 42.059 0.015 0.000 0.898 225 L HN 1.018 nan 8.230 nan 0.000 0.433 226 D N -1.235 119.172 120.400 0.011 0.000 2.191 226 D HA -0.267 4.390 4.640 0.029 0.000 0.195 226 D C 2.164 178.471 176.300 0.011 0.000 1.003 226 D CA 1.718 55.724 54.000 0.011 0.000 0.867 226 D CB -0.078 40.726 40.800 0.008 0.000 0.926 226 D HN 0.528 nan 8.370 nan 0.000 0.450 227 S N -1.638 114.067 115.700 0.009 0.000 2.470 227 S HA -0.056 4.432 4.470 0.029 0.000 0.225 227 S C 1.862 176.470 174.600 0.013 0.000 1.006 227 S CA 0.345 58.550 58.200 0.008 0.000 0.934 227 S CB -0.202 63.000 63.200 0.004 0.000 0.778 227 S HN 0.165 nan 8.310 nan 0.000 0.517 228 M N 2.351 121.962 119.600 0.018 0.000 2.160 228 M HA 0.367 4.864 4.480 0.029 0.000 0.264 228 M C 2.385 178.703 176.300 0.030 0.000 1.073 228 M CA 1.424 56.742 55.300 0.029 0.000 1.142 228 M CB -1.019 31.604 32.600 0.039 0.000 1.358 228 M HN 0.436 nan 8.290 nan 0.000 0.422 229 A N -0.720 122.116 122.820 0.027 0.000 1.972 229 A HA -0.189 4.149 4.320 0.029 0.000 0.219 229 A C 2.155 179.751 177.584 0.019 0.000 1.169 229 A CA 1.722 53.774 52.037 0.025 0.000 0.635 229 A CB -0.634 18.380 19.000 0.022 0.000 0.810 229 A HN 0.502 nan 8.150 nan 0.000 0.446 230 K N -0.686 119.722 120.400 0.015 0.000 2.418 230 K HA 0.197 4.535 4.320 0.029 0.000 0.195 230 K C -0.006 176.599 176.600 0.007 0.000 1.035 230 K CA -0.194 56.099 56.287 0.010 0.000 1.003 230 K CB -0.197 32.307 32.500 0.007 0.000 0.793 230 K HN 0.453 nan 8.250 nan 0.000 0.494 231 L N 1.534 122.763 121.223 0.010 0.000 2.467 231 L HA 0.062 4.420 4.340 0.029 0.000 0.270 231 L C 0.353 177.223 176.870 -0.001 0.000 1.205 231 L CA 0.026 54.869 54.840 0.004 0.000 0.828 231 L CB 0.303 42.369 42.059 0.011 0.000 1.101 231 L HN 0.025 nan 8.230 nan 0.000 0.479 232 R N 1.835 122.326 120.500 -0.015 0.000 2.428 232 R HA 0.344 4.701 4.340 0.029 0.000 0.294 232 R C -2.312 173.965 176.300 -0.038 0.000 1.000 232 R CA -1.686 54.401 56.100 -0.023 0.000 0.960 232 R CB 0.736 31.017 30.300 -0.031 0.000 1.076 232 R HN 0.329 nan 8.270 nan 0.000 0.475 233 P HA -0.077 nan 4.420 nan 0.000 0.262 233 P C -0.367 176.860 177.300 -0.122 0.000 1.182 233 P CA 0.440 63.520 63.100 -0.033 0.000 0.761 233 P CB 0.871 32.570 31.700 -0.002 0.000 0.795 234 A N 2.222 124.889 122.820 -0.255 0.000 2.123 234 A HA 0.053 4.391 4.320 0.029 0.000 0.214 234 A C 0.893 178.016 177.584 -0.769 0.000 1.152 234 A CA 1.076 52.755 52.037 -0.597 0.000 0.728 234 A CB -0.686 17.764 19.000 -0.917 0.000 0.814 234 A HN 0.518 nan 8.150 nan 0.000 0.464 235 F N -1.547 118.373 119.950 -0.049 0.000 2.876 235 F HA 0.306 4.850 4.527 0.028 0.000 0.344 235 F C -0.138 175.624 175.800 -0.063 0.000 1.029 235 F CA -0.629 57.331 58.000 -0.068 0.000 1.154 235 F CB 0.888 39.835 39.000 -0.087 0.000 1.040 235 F HN 0.054 nan 8.300 nan 0.000 0.576 236 D N -0.113 120.349 120.400 0.102 0.000 2.763 236 D HA 0.247 4.905 4.640 0.029 0.000 0.235 236 D C 0.461 176.772 176.300 0.017 0.000 1.334 236 D CA -0.133 53.894 54.000 0.046 0.000 0.950 236 D CB 1.617 42.437 40.800 0.032 0.000 1.433 236 D HN -0.292 nan 8.370 nan 0.000 0.580 237 K N 1.242 121.646 120.400 0.006 0.000 2.288 237 K HA -0.035 4.302 4.320 0.029 0.000 0.201 237 K C 1.097 177.698 176.600 0.001 0.000 1.048 237 K CA 0.787 57.073 56.287 -0.002 0.000 0.956 237 K CB 0.080 32.578 32.500 -0.003 0.000 0.746 237 K HN 0.604 nan 8.250 nan 0.000 0.461 238 E N -0.326 119.876 120.200 0.003 0.000 2.405 238 E HA 0.209 4.577 4.350 0.029 0.000 0.214 238 E C 0.435 177.039 176.600 0.007 0.000 1.101 238 E CA -0.355 56.047 56.400 0.004 0.000 1.254 238 E CB 0.147 29.849 29.700 0.002 0.000 1.240 238 E HN 0.081 nan 8.360 nan 0.000 0.439 239 G N -0.185 108.623 108.800 0.013 0.000 2.782 239 G HA2 0.282 4.260 3.960 0.029 0.000 0.201 239 G HA3 0.282 4.260 3.960 0.029 0.000 0.201 239 G C 0.260 175.177 174.900 0.029 0.000 1.374 239 G CA 0.176 45.289 45.100 0.021 0.000 1.039 239 G HN 0.131 nan 8.290 nan 0.000 0.576 240 T N -2.001 112.580 114.554 0.046 0.000 3.151 240 T HA 0.163 4.531 4.350 0.029 0.000 0.257 240 T C 0.012 174.761 174.700 0.083 0.000 0.872 240 T CA -0.030 62.101 62.100 0.051 0.000 0.873 240 T CB 0.206 69.097 68.868 0.038 0.000 1.272 240 T HN 0.192 nan 8.240 nan 0.000 0.543 241 V N 4.106 124.092 119.914 0.120 0.000 2.461 241 V HA 0.577 4.714 4.120 0.029 0.000 0.275 241 V C 0.573 176.787 176.094 0.200 0.000 1.047 241 V CA -0.186 62.237 62.300 0.206 0.000 0.955 241 V CB 0.968 32.940 31.823 0.249 0.000 0.988 241 V HN 0.631 nan 8.190 nan 0.000 0.471 242 T N 1.758 116.416 114.554 0.174 0.000 2.907 242 T HA 0.674 5.041 4.350 0.029 0.000 0.290 242 T C 1.171 175.934 174.700 0.104 0.000 1.066 242 T CA -0.050 62.095 62.100 0.076 0.000 1.012 242 T CB 1.954 70.855 68.868 0.055 0.000 1.184 242 T HN 0.631 nan 8.240 nan 0.000 0.522 243 A N 0.619 123.451 122.820 0.021 0.000 1.958 243 A HA 0.085 4.423 4.320 0.029 0.000 0.221 243 A C 2.317 179.963 177.584 0.104 0.000 1.178 243 A CA 2.299 54.370 52.037 0.057 0.000 0.642 243 A CB -1.696 17.314 19.000 0.018 0.000 0.816 243 A HN 1.196 nan 8.150 nan 0.000 0.453 244 G N 0.247 109.097 108.800 0.083 0.000 2.421 244 G HA2 -0.159 3.818 3.960 0.029 0.000 0.217 244 G HA3 -0.159 3.818 3.960 0.029 0.000 0.217 244 G C 0.987 175.954 174.900 0.112 0.000 1.143 244 G CA 1.095 46.242 45.100 0.078 0.000 0.784 244 G HN 0.791 nan 8.290 nan 0.000 0.541 245 N N -0.014 118.777 118.700 0.153 0.000 2.214 245 N HA 0.476 5.233 4.740 0.029 0.000 0.214 245 N C 0.257 175.915 175.510 0.246 0.000 1.132 245 N CA 0.149 53.313 53.050 0.191 0.000 0.856 245 N CB 0.497 39.093 38.487 0.181 0.000 1.020 245 N HN 0.271 nan 8.380 nan 0.000 0.509 246 A N -0.650 122.321 122.820 0.251 0.000 2.311 246 A HA 0.710 5.047 4.320 0.029 0.000 0.334 246 A C 0.217 177.860 177.584 0.098 0.000 1.139 246 A CA -0.652 51.513 52.037 0.213 0.000 0.830 246 A CB 1.114 20.366 19.000 0.421 0.000 1.234 246 A HN 0.199 nan 8.150 nan 0.000 0.483 247 S N -0.628 115.038 115.700 -0.057 0.000 2.626 247 S HA 0.572 5.059 4.470 0.029 0.000 0.257 247 S C 0.742 175.392 174.600 0.084 0.000 1.288 247 S CA 0.232 58.472 58.200 0.067 0.000 0.980 247 S CB 0.492 63.721 63.200 0.049 0.000 0.975 247 S HN 1.326 nan 8.310 nan 0.000 0.577 248 G N -0.261 108.567 108.800 0.045 0.000 2.753 248 G HA2 0.609 4.587 3.960 0.029 0.000 0.285 248 G HA3 0.609 4.587 3.960 0.029 0.000 0.285 248 G C -1.420 173.309 174.900 -0.285 0.000 1.344 248 G CA -0.865 44.130 45.100 -0.175 0.000 1.050 248 G HN 0.690 nan 8.290 nan 0.000 0.532 249 L N 0.671 121.662 121.223 -0.387 0.000 2.287 249 L HA 0.471 4.829 4.340 0.029 0.000 0.287 249 L C -0.538 176.158 176.870 -0.289 0.000 1.022 249 L CA -0.578 54.002 54.840 -0.434 0.000 0.814 249 L CB 1.447 42.982 42.059 -0.874 0.000 1.217 249 L HN 0.473 nan 8.230 nan 0.000 0.420 250 N N 1.107 119.699 118.700 -0.179 0.000 2.525 250 N HA 0.534 5.292 4.740 0.029 0.000 0.270 250 N C -1.824 173.688 175.510 0.002 0.000 1.321 250 N CA -0.952 52.038 53.050 -0.100 0.000 0.797 250 N CB 2.020 40.407 38.487 -0.167 0.000 1.529 250 N HN 0.402 nan 8.380 nan 0.000 0.491 251 D N -0.357 120.074 120.400 0.052 0.000 2.481 251 D HA 0.740 5.397 4.640 0.029 0.000 0.244 251 D C -0.276 176.100 176.300 0.126 0.000 1.057 251 D CA -0.323 53.734 54.000 0.096 0.000 0.848 251 D CB 1.963 42.872 40.800 0.182 0.000 1.388 251 D HN 0.651 nan 8.370 nan 0.000 0.475 252 G N -0.717 108.097 108.800 0.023 0.000 2.338 252 G HA2 0.623 4.601 3.960 0.029 0.000 0.295 252 G HA3 0.623 4.601 3.960 0.029 0.000 0.295 252 G C -1.931 172.917 174.900 -0.086 0.000 1.461 252 G CA -0.305 44.785 45.100 -0.017 0.000 0.817 252 G HN 0.606 nan 8.290 nan 0.000 0.556 253 A N -1.062 121.697 122.820 -0.100 0.000 2.527 253 A HA 1.172 5.509 4.320 0.029 0.000 0.293 253 A C -0.223 177.335 177.584 -0.043 0.000 1.117 253 A CA 0.137 52.124 52.037 -0.083 0.000 0.723 253 A CB 1.671 20.598 19.000 -0.122 0.000 1.313 253 A HN 2.666 nan 8.150 nan 0.000 0.411 254 A N -0.821 121.980 122.820 -0.031 0.000 2.599 254 A HA 0.990 5.328 4.320 0.029 0.000 0.294 254 A C -0.654 176.922 177.584 -0.012 0.000 1.055 254 A CA 0.150 52.184 52.037 -0.006 0.000 0.683 254 A CB 0.731 19.737 19.000 0.010 0.000 1.278 254 A HN 2.736 nan 8.150 nan 0.000 0.412 255 A N -0.410 122.414 122.820 0.006 0.000 2.601 255 A HA 1.031 5.368 4.320 0.029 0.000 0.291 255 A C -0.658 176.932 177.584 0.010 0.000 1.075 255 A CA 0.052 52.084 52.037 -0.009 0.000 0.671 255 A CB 0.805 19.794 19.000 -0.019 0.000 1.277 255 A HN 2.670 nan 8.150 nan 0.000 0.417 256 A N 0.312 123.124 122.820 -0.014 0.000 2.414 256 A HA 0.739 5.076 4.320 0.029 0.000 0.306 256 A C -1.164 176.406 177.584 -0.022 0.000 1.054 256 A CA -0.383 51.648 52.037 -0.011 0.000 0.724 256 A CB 1.229 20.214 19.000 -0.025 0.000 1.267 256 A HN 1.642 nan 8.150 nan 0.000 0.418 257 L N 3.421 124.637 121.223 -0.012 0.000 2.264 257 L HA 0.528 4.886 4.340 0.029 0.000 0.289 257 L C -1.328 175.530 176.870 -0.020 0.000 1.044 257 L CA -0.816 54.015 54.840 -0.015 0.000 0.807 257 L CB 0.657 42.714 42.059 -0.003 0.000 1.192 257 L HN 0.543 nan 8.230 nan 0.000 0.425 258 L N 6.310 127.518 121.223 -0.025 0.000 2.331 258 L HA 0.661 5.018 4.340 0.029 0.000 0.275 258 L C 0.063 176.925 176.870 -0.014 0.000 1.022 258 L CA -0.406 54.420 54.840 -0.023 0.000 0.812 258 L CB 1.457 43.496 42.059 -0.033 0.000 1.257 258 L HN 0.827 nan 8.230 nan 0.000 0.435 259 M N -0.150 119.444 119.600 -0.010 0.000 2.949 259 M HA 0.500 4.997 4.480 0.029 0.000 0.270 259 M C -0.409 175.891 176.300 -0.001 0.000 1.221 259 M CA -0.768 54.530 55.300 -0.003 0.000 0.818 259 M CB 1.993 34.592 32.600 -0.001 0.000 1.635 259 M HN 0.431 nan 8.290 nan 0.000 0.492 260 S N -0.413 115.289 115.700 0.003 0.000 2.600 260 S HA 0.153 4.641 4.470 0.029 0.000 0.265 260 S C 0.646 175.250 174.600 0.006 0.000 1.325 260 S CA 0.430 58.634 58.200 0.006 0.000 1.002 260 S CB 1.232 64.437 63.200 0.008 0.000 0.921 260 S HN 0.947 nan 8.310 nan 0.000 0.554 261 E N 1.201 121.406 120.200 0.008 0.000 2.072 261 E HA -0.119 4.248 4.350 0.029 0.000 0.191 261 E C 2.161 178.766 176.600 0.009 0.000 0.985 261 E CA 1.078 57.484 56.400 0.009 0.000 0.801 261 E CB -0.609 29.098 29.700 0.013 0.000 0.750 261 E HN 0.845 nan 8.360 nan 0.000 0.452 262 A N 1.070 123.896 122.820 0.010 0.000 1.940 262 A HA -0.261 4.076 4.320 0.029 0.000 0.219 262 A C 2.027 179.616 177.584 0.008 0.000 1.176 262 A CA 1.834 53.877 52.037 0.009 0.000 0.631 262 A CB -0.623 18.383 19.000 0.010 0.000 0.814 262 A HN 0.441 nan 8.150 nan 0.000 0.446 263 E N -0.124 120.081 120.200 0.007 0.000 2.077 263 E HA -0.092 4.275 4.350 0.029 0.000 0.193 263 E C 1.999 178.602 176.600 0.006 0.000 0.989 263 E CA 1.234 57.638 56.400 0.007 0.000 0.800 263 E CB -0.294 29.410 29.700 0.006 0.000 0.746 263 E HN 0.528 nan 8.360 nan 0.000 0.452 264 A N 0.069 122.892 122.820 0.005 0.000 1.969 264 A HA -0.127 4.211 4.320 0.029 0.000 0.218 264 A C 2.291 179.878 177.584 0.006 0.000 1.169 264 A CA 1.540 53.580 52.037 0.005 0.000 0.635 264 A CB -0.695 18.307 19.000 0.003 0.000 0.810 264 A HN 0.320 nan 8.150 nan 0.000 0.445 265 S N -0.401 115.302 115.700 0.007 0.000 2.355 265 S HA -0.177 4.310 4.470 0.029 0.000 0.222 265 S C 2.197 176.801 174.600 0.007 0.000 1.031 265 S CA 1.334 59.538 58.200 0.007 0.000 0.993 265 S CB -0.342 62.862 63.200 0.008 0.000 0.859 265 S HN 0.627 nan 8.310 nan 0.000 0.453 266 R N 0.423 120.927 120.500 0.007 0.000 2.117 266 R HA -0.027 4.330 4.340 0.029 0.000 0.243 266 R C 2.488 178.792 176.300 0.007 0.000 1.143 266 R CA 1.586 57.690 56.100 0.007 0.000 0.968 266 R CB -0.295 30.009 30.300 0.007 0.000 0.863 266 R HN 0.429 nan 8.270 nan 0.000 0.444 267 R N -0.553 119.951 120.500 0.007 0.000 2.240 267 R HA 0.049 4.406 4.340 0.029 0.000 0.203 267 R C 0.949 177.253 176.300 0.007 0.000 1.011 267 R CA 0.595 56.699 56.100 0.007 0.000 1.007 267 R CB 0.297 30.602 30.300 0.007 0.000 0.911 267 R HN 0.387 nan 8.270 nan 0.000 0.468 268 G N 1.815 110.619 108.800 0.007 0.000 2.212 268 G HA2 -0.259 3.718 3.960 0.029 0.000 0.255 268 G HA3 -0.259 3.718 3.960 0.029 0.000 0.255 268 G C -0.037 174.868 174.900 0.008 0.000 1.062 268 G CA -0.222 44.883 45.100 0.007 0.000 0.815 268 G HN 0.216 nan 8.290 nan 0.000 0.497 269 I N -0.142 120.432 120.570 0.007 0.000 2.385 269 I HA 0.352 4.540 4.170 0.029 0.000 0.294 269 I C 0.495 176.615 176.117 0.005 0.000 0.988 269 I CA -0.835 60.469 61.300 0.007 0.000 1.265 269 I CB 1.672 39.676 38.000 0.006 0.000 1.388 269 I HN 0.113 nan 8.210 nan 0.000 0.480 270 Q N 8.772 128.575 119.800 0.005 0.000 2.430 270 Q HA 0.400 4.757 4.340 0.029 0.000 0.245 270 Q C -2.487 173.508 176.000 -0.008 0.000 1.021 270 Q CA -2.079 53.724 55.803 0.001 0.000 0.867 270 Q CB 0.697 29.437 28.738 0.004 0.000 1.210 270 Q HN 0.210 nan 8.270 nan 0.000 0.487 271 P HA 0.041 nan 4.420 nan 0.000 0.274 271 P C 0.083 177.356 177.300 -0.045 0.000 1.231 271 P CA -0.553 62.532 63.100 -0.025 0.000 0.790 271 P CB 0.799 32.489 31.700 -0.016 0.000 0.951 272 L N 0.235 121.411 121.223 -0.079 0.000 2.465 272 L HA 0.263 4.620 4.340 0.029 0.000 0.224 272 L C 1.149 177.966 176.870 -0.089 0.000 1.145 272 L CA 1.194 55.955 54.840 -0.131 0.000 0.834 272 L CB -1.437 40.481 42.059 -0.234 0.000 0.944 272 L HN 0.746 nan 8.230 nan 0.000 0.451 273 G N -1.138 107.633 108.800 -0.048 0.000 2.361 273 G HA2 0.243 4.220 3.960 0.029 0.000 0.299 273 G HA3 0.243 4.220 3.960 0.029 0.000 0.299 273 G C -1.303 173.599 174.900 0.004 0.000 1.544 273 G CA -0.961 44.131 45.100 -0.014 0.000 0.860 273 G HN -0.032 nan 8.290 nan 0.000 0.610 274 R N 0.671 121.189 120.500 0.031 0.000 2.407 274 R HA 0.628 4.985 4.340 0.029 0.000 0.303 274 R C -0.118 176.205 176.300 0.038 0.000 0.981 274 R CA -0.879 55.241 56.100 0.033 0.000 0.905 274 R CB 0.776 31.103 30.300 0.045 0.000 1.099 274 R HN 0.420 nan 8.270 nan 0.000 0.459 275 I N 6.314 126.897 120.570 0.021 0.000 2.406 275 I HA -0.022 4.166 4.170 0.029 0.000 0.293 275 I C 1.484 177.605 176.117 0.006 0.000 1.101 275 I CA -0.164 61.147 61.300 0.020 0.000 1.334 275 I CB 1.356 39.367 38.000 0.018 0.000 1.421 275 I HN 0.602 nan 8.210 nan 0.000 0.513 276 V N 3.918 123.809 119.914 -0.040 0.000 2.725 276 V HA 0.125 4.263 4.120 0.029 0.000 0.247 276 V C 0.771 176.774 176.094 -0.150 0.000 1.058 276 V CA 1.402 63.631 62.300 -0.120 0.000 1.080 276 V CB 0.252 31.944 31.823 -0.219 0.000 0.713 276 V HN 0.808 nan 8.190 nan 0.000 0.465 277 S N -0.564 115.066 115.700 -0.118 0.000 2.595 277 S HA 0.597 5.084 4.470 0.029 0.000 0.270 277 S C -1.360 173.297 174.600 0.095 0.000 1.145 277 S CA -0.270 57.888 58.200 -0.071 0.000 0.825 277 S CB 1.356 64.421 63.200 -0.226 0.000 1.107 277 S HN 1.336 nan 8.310 nan 0.000 0.461 278 W N 0.550 121.805 121.300 -0.075 0.000 3.075 278 W HA 0.847 5.528 4.660 0.035 0.000 0.334 278 W C -1.753 174.751 176.519 -0.025 0.000 1.243 278 W CA -0.855 56.467 57.345 -0.038 0.000 1.170 278 W CB 1.056 30.503 29.460 -0.022 0.000 1.452 278 W HN 1.475 nan 8.180 nan 0.000 0.572 279 A N 1.341 123.994 122.820 -0.280 0.000 2.589 279 A HA 0.662 5.000 4.320 0.029 0.000 0.296 279 A C -1.629 175.860 177.584 -0.158 0.000 1.062 279 A CA -0.456 51.248 52.037 -0.555 0.000 0.686 279 A CB 1.751 20.564 19.000 -0.312 0.000 1.282 279 A HN 0.739 nan 8.150 nan 0.000 0.404 280 T N 0.624 115.066 114.554 -0.187 0.000 2.921 280 T HA 0.652 5.020 4.350 0.029 0.000 0.297 280 T C -1.521 173.177 174.700 -0.004 0.000 1.013 280 T CA -0.265 61.874 62.100 0.064 0.000 0.990 280 T CB 1.031 70.062 68.868 0.273 0.000 1.023 280 T HN 1.142 nan 8.240 nan 0.000 0.447 281 V N 3.062 122.988 119.914 0.021 0.000 2.925 281 V HA 0.843 4.980 4.120 0.029 0.000 0.311 281 V C 0.702 176.812 176.094 0.028 0.000 1.104 281 V CA -0.817 61.487 62.300 0.006 0.000 0.954 281 V CB 2.292 34.108 31.823 -0.011 0.000 1.022 281 V HN 1.057 nan 8.190 nan 0.000 0.427 282 G N 1.052 109.864 108.800 0.020 0.000 2.412 282 G HA2 0.719 4.696 3.960 0.029 0.000 0.318 282 G HA3 0.719 4.696 3.960 0.029 0.000 0.318 282 G C -0.521 174.391 174.900 0.020 0.000 1.146 282 G CA -0.110 45.005 45.100 0.025 0.000 0.882 282 G HN 1.109 nan 8.290 nan 0.000 0.501 283 V N -1.499 118.431 119.914 0.027 0.000 3.105 283 V HA 0.632 4.769 4.120 0.029 0.000 0.311 283 V C -0.506 175.603 176.094 0.026 0.000 1.282 283 V CA -1.210 61.108 62.300 0.029 0.000 1.065 283 V CB 1.737 33.585 31.823 0.042 0.000 1.136 283 V HN 0.583 nan 8.190 nan 0.000 0.469 284 D N 0.834 121.255 120.400 0.034 0.000 2.390 284 D HA 0.304 4.962 4.640 0.029 0.000 0.249 284 D C -1.761 174.580 176.300 0.069 0.000 1.144 284 D CA -1.364 52.659 54.000 0.039 0.000 0.880 284 D CB 1.966 42.791 40.800 0.042 0.000 1.182 284 D HN 0.335 nan 8.370 nan 0.000 0.451 285 P HA -0.189 nan 4.420 nan 0.000 0.216 285 P C 1.046 178.449 177.300 0.171 0.000 1.154 285 P CA 1.580 64.788 63.100 0.181 0.000 0.865 285 P CB 0.249 32.126 31.700 0.296 0.000 0.789 286 K N -0.619 119.848 120.400 0.112 0.000 2.211 286 K HA -0.068 4.269 4.320 0.029 0.000 0.204 286 K C 1.055 177.663 176.600 0.013 0.000 1.047 286 K CA 1.503 57.787 56.287 -0.006 0.000 0.935 286 K CB -0.308 32.105 32.500 -0.146 0.000 0.728 286 K HN 0.182 nan 8.250 nan 0.000 0.452 287 V N -0.867 119.067 119.914 0.034 0.000 2.804 287 V HA 0.128 4.266 4.120 0.029 0.000 0.360 287 V C 0.968 177.088 176.094 0.042 0.000 1.282 287 V CA -0.479 61.841 62.300 0.033 0.000 1.274 287 V CB 0.018 31.880 31.823 0.065 0.000 1.415 287 V HN 0.141 nan 8.190 nan 0.000 0.610 288 M N 0.550 120.183 119.600 0.054 0.000 2.267 288 M HA 0.157 4.654 4.480 0.029 0.000 0.263 288 M C 1.763 178.097 176.300 0.057 0.000 1.063 288 M CA 2.495 57.836 55.300 0.068 0.000 1.090 288 M CB -1.343 31.314 32.600 0.094 0.000 1.392 288 M HN 0.302 nan 8.290 nan 0.000 0.422 289 G N 0.130 108.953 108.800 0.038 0.000 2.498 289 G HA2 -0.161 3.816 3.960 0.029 0.000 0.219 289 G HA3 -0.161 3.816 3.960 0.029 0.000 0.219 289 G C 1.542 176.429 174.900 -0.022 0.000 1.119 289 G CA 1.212 46.331 45.100 0.031 0.000 0.766 289 G HN 0.716 nan 8.290 nan 0.000 0.552 290 T N -2.414 112.125 114.554 -0.024 0.000 3.100 290 T HA 0.243 4.610 4.350 0.029 0.000 0.253 290 T C 2.336 177.033 174.700 -0.005 0.000 1.118 290 T CA 0.984 63.056 62.100 -0.047 0.000 1.058 290 T CB 0.229 69.104 68.868 0.013 0.000 0.953 290 T HN 0.156 nan 8.240 nan 0.000 0.515 291 G N 2.954 111.768 108.800 0.023 0.000 2.547 291 G HA2 -0.193 3.784 3.960 0.029 0.000 0.221 291 G HA3 -0.193 3.784 3.960 0.029 0.000 0.221 291 G C -0.571 174.350 174.900 0.036 0.000 1.140 291 G CA 0.916 46.039 45.100 0.038 0.000 0.760 291 G HN 0.476 nan 8.290 nan 0.000 0.583 292 P HA -0.010 nan 4.420 nan 0.000 0.221 292 P C 1.784 179.102 177.300 0.031 0.000 1.145 292 P CA 0.556 63.693 63.100 0.062 0.000 0.795 292 P CB -0.013 31.742 31.700 0.091 0.000 0.775 293 I N 1.015 121.574 120.570 -0.018 0.000 2.090 293 I HA -0.134 4.054 4.170 0.029 0.000 0.236 293 I C -0.311 175.788 176.117 -0.031 0.000 1.064 293 I CA 1.837 63.103 61.300 -0.056 0.000 1.324 293 I CB -2.019 35.948 38.000 -0.055 0.000 1.044 293 I HN 0.040 nan 8.210 nan 0.000 0.399 294 P HA -0.126 nan 4.420 nan 0.000 0.221 294 P C 1.292 178.586 177.300 -0.009 0.000 1.150 294 P CA 1.788 64.882 63.100 -0.009 0.000 0.800 294 P CB 0.064 31.764 31.700 -0.002 0.000 0.787 295 A N 0.502 123.327 122.820 0.009 0.000 1.898 295 A HA -0.091 4.246 4.320 0.029 0.000 0.216 295 A C 2.477 180.079 177.584 0.030 0.000 1.181 295 A CA 1.915 53.962 52.037 0.016 0.000 0.620 295 A CB -1.371 17.660 19.000 0.052 0.000 0.819 295 A HN 0.179 nan 8.150 nan 0.000 0.442 296 S N -0.232 115.504 115.700 0.061 0.000 2.368 296 S HA -0.135 4.352 4.470 0.029 0.000 0.224 296 S C 2.045 176.682 174.600 0.061 0.000 1.029 296 S CA 1.315 59.579 58.200 0.107 0.000 0.988 296 S CB -0.320 62.998 63.200 0.197 0.000 0.838 296 S HN 0.588 nan 8.310 nan 0.000 0.462 297 R N 1.322 121.827 120.500 0.009 0.000 2.083 297 R HA -0.023 4.334 4.340 0.029 0.000 0.237 297 R C 2.409 178.701 176.300 -0.012 0.000 1.137 297 R CA 1.087 57.185 56.100 -0.003 0.000 0.951 297 R CB -0.190 30.096 30.300 -0.024 0.000 0.851 297 R HN 0.138 nan 8.270 nan 0.000 0.434 298 K N 0.516 120.896 120.400 -0.035 0.000 2.097 298 K HA -0.059 4.278 4.320 0.029 0.000 0.206 298 K C 1.963 178.503 176.600 -0.100 0.000 1.049 298 K CA 1.460 57.702 56.287 -0.075 0.000 0.933 298 K CB -0.148 32.291 32.500 -0.102 0.000 0.717 298 K HN 0.178 nan 8.250 nan 0.000 0.442 299 A N 1.028 123.802 122.820 -0.076 0.000 1.930 299 A HA -0.097 4.240 4.320 0.029 0.000 0.217 299 A C 2.291 179.816 177.584 -0.097 0.000 1.175 299 A CA 1.057 53.039 52.037 -0.092 0.000 0.627 299 A CB -0.430 18.558 19.000 -0.020 0.000 0.815 299 A HN 0.244 nan 8.150 nan 0.000 0.443 300 L N -1.026 120.191 121.223 -0.011 0.000 2.072 300 L HA -0.136 4.221 4.340 0.029 0.000 0.205 300 L C 2.661 179.525 176.870 -0.011 0.000 1.079 300 L CA 1.551 56.417 54.840 0.043 0.000 0.752 300 L CB -0.422 41.734 42.059 0.163 0.000 0.906 300 L HN 0.537 nan 8.230 nan 0.000 0.436 301 E N 0.551 120.736 120.200 -0.025 0.000 2.072 301 E HA -0.218 4.150 4.350 0.029 0.000 0.191 301 E C 2.319 178.872 176.600 -0.078 0.000 0.985 301 E CA 0.967 57.348 56.400 -0.032 0.000 0.801 301 E CB 0.142 29.821 29.700 -0.035 0.000 0.750 301 E HN 0.377 nan 8.360 nan 0.000 0.452 302 R N -0.222 120.203 120.500 -0.124 0.000 2.120 302 R HA -0.099 4.259 4.340 0.029 0.000 0.234 302 R C 2.232 178.411 176.300 -0.201 0.000 1.123 302 R CA 1.088 57.093 56.100 -0.157 0.000 0.975 302 R CB -0.144 30.037 30.300 -0.197 0.000 0.866 302 R HN 0.119 nan 8.270 nan 0.000 0.446 303 A N -0.274 122.362 122.820 -0.306 0.000 2.021 303 A HA 0.158 4.495 4.320 0.029 0.000 0.216 303 A C 1.497 178.859 177.584 -0.370 0.000 1.163 303 A CA 1.003 52.702 52.037 -0.563 0.000 0.676 303 A CB -0.047 18.236 19.000 -1.194 0.000 0.818 303 A HN 0.434 nan 8.150 nan 0.000 0.453 304 G N -3.118 105.605 108.800 -0.128 0.000 2.132 304 G HA2 -0.199 3.779 3.960 0.029 0.000 0.228 304 G HA3 -0.199 3.779 3.960 0.029 0.000 0.228 304 G C -0.370 174.697 174.900 0.279 0.000 1.000 304 G CA 0.103 45.239 45.100 0.061 0.000 0.693 304 G HN 0.329 nan 8.290 nan 0.000 0.515 305 W N 0.700 122.013 121.300 0.022 0.000 2.570 305 W HA 0.708 5.384 4.660 0.026 0.000 0.337 305 W C 0.644 177.182 176.519 0.033 0.000 1.067 305 W CA -1.698 55.665 57.345 0.030 0.000 1.229 305 W CB 0.907 30.392 29.460 0.042 0.000 1.355 305 W HN 0.039 nan 8.180 nan 0.000 0.555 306 K N 1.669 122.206 120.400 0.229 0.000 2.107 306 K HA 0.270 4.608 4.320 0.029 0.000 0.251 306 K C 1.222 177.919 176.600 0.162 0.000 1.012 306 K CA -0.645 55.730 56.287 0.146 0.000 0.920 306 K CB 1.197 33.746 32.500 0.083 0.000 1.033 306 K HN 0.258 nan 8.250 nan 0.000 0.478 307 I N 1.122 121.775 120.570 0.138 0.000 2.163 307 I HA -0.250 3.938 4.170 0.029 0.000 0.243 307 I C 2.200 178.415 176.117 0.164 0.000 1.085 307 I CA 1.843 63.249 61.300 0.176 0.000 1.347 307 I CB -0.466 37.603 38.000 0.115 0.000 1.044 307 I HN 0.934 nan 8.210 nan 0.000 0.408 308 G N -0.019 108.841 108.800 0.101 0.000 2.527 308 G HA2 -0.210 3.768 3.960 0.029 0.000 0.219 308 G HA3 -0.210 3.768 3.960 0.029 0.000 0.219 308 G C 1.128 176.032 174.900 0.007 0.000 1.117 308 G CA 0.739 45.876 45.100 0.062 0.000 0.759 308 G HN 0.327 nan 8.290 nan 0.000 0.556 309 D N 0.131 120.516 120.400 -0.024 0.000 2.269 309 D HA 0.019 4.676 4.640 0.029 0.000 0.208 309 D C 1.333 177.499 176.300 -0.223 0.000 0.963 309 D CA 0.091 53.994 54.000 -0.162 0.000 0.864 309 D CB 0.069 40.695 40.800 -0.290 0.000 0.936 309 D HN 0.257 nan 8.370 nan 0.000 0.505 310 L N 1.623 122.791 121.223 -0.093 0.000 2.453 310 L HA 0.031 4.389 4.340 0.029 0.000 0.272 310 L C 1.211 178.030 176.870 -0.086 0.000 1.182 310 L CA 0.057 54.847 54.840 -0.083 0.000 0.858 310 L CB 0.793 42.888 42.059 0.060 0.000 1.120 310 L HN -0.154 nan 8.230 nan 0.000 0.474 311 D N 2.380 122.714 120.400 -0.110 0.000 2.392 311 D HA 0.197 4.854 4.640 0.029 0.000 0.206 311 D C -0.130 176.122 176.300 -0.080 0.000 1.046 311 D CA 0.545 54.493 54.000 -0.087 0.000 0.865 311 D CB 1.070 41.815 40.800 -0.091 0.000 0.969 311 D HN 0.122 nan 8.370 nan 0.000 0.509 312 L N 0.341 121.513 121.223 -0.087 0.000 2.556 312 L HA 0.367 4.724 4.340 0.029 0.000 0.257 312 L C -1.676 175.111 176.870 -0.139 0.000 0.955 312 L CA -0.803 53.975 54.840 -0.103 0.000 0.850 312 L CB 2.624 44.643 42.059 -0.067 0.000 1.398 312 L HN -0.333 nan 8.230 nan 0.000 0.412 313 V N 2.521 122.307 119.914 -0.213 0.000 2.851 313 V HA 0.557 4.694 4.120 0.029 0.000 0.307 313 V C -1.128 174.828 176.094 -0.229 0.000 1.129 313 V CA -0.744 61.373 62.300 -0.306 0.000 0.932 313 V CB 2.229 33.622 31.823 -0.716 0.000 1.024 313 V HN 0.633 nan 8.190 nan 0.000 0.426 314 E N 2.968 123.081 120.200 -0.145 0.000 2.114 314 E HA 0.662 5.029 4.350 0.029 0.000 0.266 314 E C -0.440 176.122 176.600 -0.064 0.000 0.896 314 E CA -0.308 56.043 56.400 -0.081 0.000 0.750 314 E CB 2.088 31.775 29.700 -0.021 0.000 1.121 314 E HN 0.805 nan 8.360 nan 0.000 0.413 315 A N 4.136 126.928 122.820 -0.046 0.000 2.273 315 A HA 0.304 4.641 4.320 0.029 0.000 0.315 315 A C 0.149 177.763 177.584 0.050 0.000 1.256 315 A CA -0.778 51.286 52.037 0.045 0.000 0.851 315 A CB 0.287 19.370 19.000 0.137 0.000 1.172 315 A HN 0.490 nan 8.150 nan 0.000 0.508 316 N N 1.904 120.614 118.700 0.017 0.000 2.357 316 N HA 0.011 4.769 4.740 0.029 0.000 0.257 316 N C -0.180 175.320 175.510 -0.016 0.000 1.250 316 N CA 0.686 53.712 53.050 -0.040 0.000 0.862 316 N CB 0.378 38.788 38.487 -0.129 0.000 1.066 316 N HN 0.622 nan 8.380 nan 0.000 0.468 317 E N 2.669 122.865 120.200 -0.006 0.000 1.964 317 E HA 0.212 4.579 4.350 0.029 0.000 0.264 317 E C 0.386 176.948 176.600 -0.064 0.000 1.120 317 E CA -0.442 55.988 56.400 0.050 0.000 1.061 317 E CB 0.321 30.136 29.700 0.191 0.000 1.190 317 E HN 0.654 nan 8.360 nan 0.000 0.459 318 A N 2.664 125.411 122.820 -0.122 0.000 1.898 318 A HA -0.016 4.322 4.320 0.029 0.000 0.216 318 A C 0.304 177.493 177.584 -0.657 0.000 1.181 318 A CA 1.033 52.898 52.037 -0.286 0.000 0.620 318 A CB 0.093 19.016 19.000 -0.128 0.000 0.819 318 A HN 0.405 nan 8.150 nan 0.000 0.442 319 F N -3.556 116.432 119.950 0.063 0.000 2.574 319 F HA 0.573 5.118 4.527 0.031 0.000 0.313 319 F C 1.039 176.824 175.800 -0.025 0.000 1.130 319 F CA -0.532 57.498 58.000 0.051 0.000 0.936 319 F CB 1.530 40.541 39.000 0.018 0.000 1.219 319 F HN 0.069 nan 8.300 nan 0.000 0.445 320 A N 2.237 125.159 122.820 0.169 0.000 1.927 320 A HA -0.146 4.192 4.320 0.029 0.000 0.220 320 A C 2.284 179.749 177.584 -0.199 0.000 1.185 320 A CA 2.512 54.522 52.037 -0.046 0.000 0.639 320 A CB -1.054 18.030 19.000 0.140 0.000 0.820 320 A HN 0.954 nan 8.150 nan 0.000 0.451 321 A N 0.100 122.905 122.820 -0.024 0.000 1.873 321 A HA -0.258 4.080 4.320 0.029 0.000 0.218 321 A C 2.156 179.642 177.584 -0.162 0.000 1.193 321 A CA 2.429 54.420 52.037 -0.077 0.000 0.629 321 A CB -0.722 18.257 19.000 -0.036 0.000 0.826 321 A HN 0.759 nan 8.150 nan 0.000 0.447 322 Q N -0.361 119.380 119.800 -0.098 0.000 2.187 322 Q HA 0.288 4.645 4.340 0.029 0.000 0.199 322 Q C 1.860 177.731 176.000 -0.216 0.000 0.957 322 Q CA 1.815 57.523 55.803 -0.159 0.000 0.857 322 Q CB -0.968 27.747 28.738 -0.038 0.000 0.929 322 Q HN 0.476 nan 8.270 nan 0.000 0.453 323 A N 0.737 123.425 122.820 -0.220 0.000 1.883 323 A HA -0.209 4.128 4.320 0.029 0.000 0.217 323 A C 2.355 179.717 177.584 -0.370 0.000 1.186 323 A CA 1.572 53.445 52.037 -0.273 0.000 0.624 323 A CB -1.292 17.483 19.000 -0.375 0.000 0.822 323 A HN 0.617 nan 8.150 nan 0.000 0.444 324 C N -1.180 117.794 119.300 -0.544 0.000 2.429 324 C HA 0.038 4.516 4.460 0.029 0.000 0.277 324 C C 3.340 178.153 174.990 -0.295 0.000 1.262 324 C CA 0.825 59.617 59.018 -0.376 0.000 1.733 324 C CB -1.396 26.153 27.740 -0.318 0.000 2.010 324 C HN 0.709 nan 8.230 nan 0.000 0.483 325 A N 0.161 122.710 122.820 -0.452 0.000 1.877 325 A HA -0.092 4.246 4.320 0.029 0.000 0.216 325 A C 2.298 179.419 177.584 -0.772 0.000 1.186 325 A CA 2.066 53.576 52.037 -0.879 0.000 0.620 325 A CB -0.869 17.275 19.000 -1.426 0.000 0.822 325 A HN 0.337 nan 8.150 nan 0.000 0.443 326 V N 1.213 120.842 119.914 -0.474 0.000 2.250 326 V HA -0.351 3.786 4.120 0.029 0.000 0.250 326 V C 2.387 178.359 176.094 -0.203 0.000 1.060 326 V CA 2.431 64.570 62.300 -0.269 0.000 1.030 326 V CB -1.022 30.759 31.823 -0.070 0.000 0.643 326 V HN 0.586 nan 8.190 nan 0.000 0.445 327 N N -0.220 118.463 118.700 -0.027 0.000 2.120 327 N HA -0.170 4.587 4.740 0.029 0.000 0.188 327 N C 1.836 177.321 175.510 -0.041 0.000 1.024 327 N CA 1.428 54.552 53.050 0.123 0.000 0.852 327 N CB -0.344 38.305 38.487 0.270 0.000 1.003 327 N HN 0.490 nan 8.380 nan 0.000 0.424 328 K N 0.652 121.013 120.400 -0.064 0.000 2.009 328 K HA -0.124 4.213 4.320 0.029 0.000 0.210 328 K C 1.668 178.275 176.600 0.011 0.000 1.049 328 K CA 1.446 57.742 56.287 0.014 0.000 0.929 328 K CB -0.099 32.468 32.500 0.111 0.000 0.714 328 K HN 0.178 nan 8.250 nan 0.000 0.440 329 D N 0.351 120.725 120.400 -0.043 0.000 2.123 329 D HA -0.124 4.533 4.640 0.029 0.000 0.200 329 D C 1.902 178.127 176.300 -0.125 0.000 0.976 329 D CA 0.970 55.001 54.000 0.052 0.000 0.831 329 D CB 0.158 41.029 40.800 0.120 0.000 0.974 329 D HN 0.160 nan 8.370 nan 0.000 0.469 330 L N 0.021 121.035 121.223 -0.349 0.000 2.072 330 L HA 0.042 4.400 4.340 0.029 0.000 0.205 330 L C 2.011 178.615 176.870 -0.444 0.000 1.079 330 L CA 1.075 55.570 54.840 -0.575 0.000 0.752 330 L CB -0.558 40.732 42.059 -1.282 0.000 0.906 330 L HN 0.290 nan 8.230 nan 0.000 0.436 331 G N -0.593 107.992 108.800 -0.357 0.000 2.143 331 G HA2 -0.249 3.728 3.960 0.029 0.000 0.248 331 G HA3 -0.249 3.728 3.960 0.029 0.000 0.248 331 G C -0.120 174.801 174.900 0.037 0.000 0.991 331 G CA 0.167 45.210 45.100 -0.096 0.000 0.689 331 G HN 0.356 nan 8.290 nan 0.000 0.522 332 W N 0.503 121.826 121.300 0.038 0.000 2.137 332 W HA 0.610 5.288 4.660 0.031 0.000 0.344 332 W C 0.120 176.660 176.519 0.034 0.000 1.286 332 W CA -2.330 55.036 57.345 0.034 0.000 1.240 332 W CB 0.256 29.739 29.460 0.037 0.000 1.141 332 W HN 0.100 nan 8.180 nan 0.000 0.579 333 D N 3.919 124.495 120.400 0.293 0.000 2.412 333 D HA -0.014 4.643 4.640 0.029 0.000 0.257 333 D C -0.902 175.483 176.300 0.142 0.000 1.217 333 D CA -1.514 52.584 54.000 0.164 0.000 0.897 333 D CB 1.136 41.989 40.800 0.088 0.000 1.132 333 D HN 0.149 nan 8.370 nan 0.000 0.493 334 P HA -0.173 nan 4.420 nan 0.000 0.221 334 P C 1.227 178.546 177.300 0.031 0.000 1.145 334 P CA 0.861 64.034 63.100 0.121 0.000 0.795 334 P CB 0.029 31.819 31.700 0.149 0.000 0.775 335 S N 0.417 116.129 115.700 0.019 0.000 2.474 335 S HA -0.115 4.372 4.470 0.029 0.000 0.235 335 S C 1.847 176.423 174.600 -0.041 0.000 0.997 335 S CA 0.820 59.013 58.200 -0.012 0.000 0.949 335 S CB -1.475 61.723 63.200 -0.004 0.000 0.766 335 S HN 0.383 nan 8.310 nan 0.000 0.517 336 I N -0.769 119.766 120.570 -0.058 0.000 3.875 336 I HA 0.422 4.610 4.170 0.029 0.000 0.329 336 I C -0.626 175.392 176.117 -0.165 0.000 1.295 336 I CA -0.472 60.769 61.300 -0.099 0.000 1.129 336 I CB 0.322 38.265 38.000 -0.095 0.000 1.008 336 I HN -0.001 nan 8.210 nan 0.000 0.413 337 V N 2.605 122.418 119.914 -0.169 0.000 2.435 337 V HA 0.349 4.486 4.120 0.029 0.000 0.290 337 V C 0.021 176.053 176.094 -0.105 0.000 1.030 337 V CA -0.635 61.541 62.300 -0.206 0.000 0.881 337 V CB 0.818 32.498 31.823 -0.238 0.000 0.983 337 V HN 0.492 nan 8.190 nan 0.000 0.445 338 N N 2.539 121.186 118.700 -0.088 0.000 2.714 338 N HA -0.154 4.604 4.740 0.029 0.000 0.252 338 N C 0.877 176.357 175.510 -0.051 0.000 1.014 338 N CA 0.824 53.849 53.050 -0.042 0.000 0.735 338 N CB -0.981 37.496 38.487 -0.017 0.000 0.924 338 N HN 0.496 nan 8.380 nan 0.000 0.540 339 V N -0.211 119.669 119.914 -0.055 0.000 2.469 339 V HA -0.219 3.918 4.120 0.029 0.000 0.251 339 V C 1.409 177.465 176.094 -0.063 0.000 1.064 339 V CA 1.810 64.073 62.300 -0.062 0.000 1.066 339 V CB -0.106 31.680 31.823 -0.062 0.000 0.667 339 V HN 0.527 nan 8.190 nan 0.000 0.461 340 N N 0.277 118.954 118.700 -0.038 0.000 2.327 340 N HA 0.323 5.081 4.740 0.029 0.000 0.231 340 N C 0.652 176.215 175.510 0.089 0.000 1.130 340 N CA 0.882 53.909 53.050 -0.039 0.000 0.845 340 N CB 0.599 39.014 38.487 -0.119 0.000 1.073 340 N HN 0.513 nan 8.380 nan 0.000 0.496 341 G N -0.892 107.926 108.800 0.029 0.000 2.829 341 G HA2 0.047 4.025 3.960 0.029 0.000 0.628 341 G HA3 0.047 4.025 3.960 0.029 0.000 0.628 341 G C -0.107 174.827 174.900 0.055 0.000 1.412 341 G CA -0.540 44.578 45.100 0.029 0.000 0.864 341 G HN 0.527 nan 8.290 nan 0.000 0.544 342 G N -2.300 106.520 108.800 0.032 0.000 3.222 342 G HA2 0.822 4.800 3.960 0.029 0.000 0.263 342 G HA3 0.822 4.800 3.960 0.029 0.000 0.263 342 G C 1.139 176.070 174.900 0.053 0.000 1.312 342 G CA 0.990 46.118 45.100 0.047 0.000 0.934 342 G HN 2.017 nan 8.290 nan 0.000 0.577 343 A N -0.795 122.050 122.820 0.041 0.000 2.070 343 A HA 0.064 4.402 4.320 0.029 0.000 0.220 343 A C 2.275 179.931 177.584 0.121 0.000 1.159 343 A CA 1.297 53.361 52.037 0.046 0.000 0.656 343 A CB -0.577 18.390 19.000 -0.056 0.000 0.800 343 A HN 0.501 nan 8.150 nan 0.000 0.453 344 I N -0.487 120.153 120.570 0.116 0.000 2.208 344 I HA -0.305 3.883 4.170 0.029 0.000 0.245 344 I C 2.840 179.020 176.117 0.104 0.000 1.097 344 I CA 1.304 62.686 61.300 0.137 0.000 1.363 344 I CB -0.190 37.891 38.000 0.134 0.000 1.051 344 I HN 0.370 nan 8.210 nan 0.000 0.413 345 A N 0.296 123.148 122.820 0.054 0.000 1.911 345 A HA 0.067 4.405 4.320 0.029 0.000 0.212 345 A C 2.210 179.839 177.584 0.074 0.000 1.189 345 A CA 0.818 52.847 52.037 -0.014 0.000 0.639 345 A CB -0.449 18.550 19.000 -0.003 0.000 0.839 345 A HN 0.312 nan 8.150 nan 0.000 0.449 346 I N -1.124 119.519 120.570 0.122 0.000 2.480 346 I HA 0.243 4.431 4.170 0.029 0.000 0.251 346 I C 1.254 177.495 176.117 0.207 0.000 1.124 346 I CA 1.067 62.421 61.300 0.089 0.000 1.444 346 I CB -0.069 37.914 38.000 -0.027 0.000 1.098 346 I HN 0.497 nan 8.210 nan 0.000 0.428 347 G N 0.157 109.110 108.800 0.256 0.000 2.459 347 G HA2 -0.112 3.866 3.960 0.029 0.000 0.685 347 G HA3 -0.112 3.866 3.960 0.029 0.000 0.685 347 G C -1.148 173.801 174.900 0.083 0.000 1.303 347 G CA -0.792 44.367 45.100 0.099 0.000 0.907 347 G HN 0.287 nan 8.290 nan 0.000 0.632 348 H N 1.247 120.250 119.070 -0.112 0.000 2.488 348 H HA 0.528 5.100 4.556 0.028 0.000 0.237 348 H C -2.499 172.772 175.328 -0.095 0.000 1.395 348 H CA -2.213 53.782 56.048 -0.089 0.000 1.491 348 H CB 1.291 30.991 29.762 -0.103 0.000 1.567 348 H HN 0.414 nan 8.280 nan 0.000 0.508 349 P HA 0.086 nan 4.420 nan 0.000 0.271 349 P C 1.324 178.646 177.300 0.035 0.000 1.380 349 P CA -0.050 63.050 63.100 0.001 0.000 0.992 349 P CB 0.460 32.168 31.700 0.013 0.000 1.230 350 I N 2.717 123.238 120.570 -0.083 0.000 2.093 350 I HA -0.321 3.867 4.170 0.029 0.000 0.239 350 I C 2.486 178.642 176.117 0.064 0.000 1.026 350 I CA 2.452 63.723 61.300 -0.049 0.000 1.295 350 I CB -1.116 36.801 38.000 -0.140 0.000 1.007 350 I HN 0.356 nan 8.210 nan 0.000 0.401 351 G N -0.609 108.200 108.800 0.014 0.000 2.534 351 G HA2 0.034 4.011 3.960 0.029 0.000 0.217 351 G HA3 0.034 4.011 3.960 0.029 0.000 0.217 351 G C 1.595 176.500 174.900 0.007 0.000 1.128 351 G CA 0.642 45.749 45.100 0.012 0.000 0.784 351 G HN 0.538 nan 8.290 nan 0.000 0.542 352 A N 0.103 122.930 122.820 0.012 0.000 2.132 352 A HA 0.350 4.687 4.320 0.029 0.000 0.213 352 A C 2.448 180.045 177.584 0.023 0.000 1.154 352 A CA 1.323 53.363 52.037 0.004 0.000 0.753 352 A CB -0.111 18.884 19.000 -0.009 0.000 0.826 352 A HN 0.213 nan 8.150 nan 0.000 0.469 353 S N -0.124 115.611 115.700 0.058 0.000 2.402 353 S HA -0.057 4.431 4.470 0.029 0.000 0.229 353 S C 1.998 176.599 174.600 0.003 0.000 1.021 353 S CA 1.180 59.404 58.200 0.039 0.000 0.974 353 S CB -0.295 62.937 63.200 0.054 0.000 0.800 353 S HN 0.737 nan 8.310 nan 0.000 0.484 354 G N 0.717 109.523 108.800 0.010 0.000 2.421 354 G HA2 0.046 4.023 3.960 0.029 0.000 0.217 354 G HA3 0.046 4.023 3.960 0.029 0.000 0.217 354 G C 1.412 176.316 174.900 0.006 0.000 1.143 354 G CA 0.760 45.865 45.100 0.008 0.000 0.784 354 G HN 0.550 nan 8.290 nan 0.000 0.541 355 A N 0.151 122.972 122.820 0.000 0.000 2.021 355 A HA 0.192 4.529 4.320 0.029 0.000 0.216 355 A C 2.321 179.918 177.584 0.022 0.000 1.163 355 A CA 1.110 53.148 52.037 0.003 0.000 0.676 355 A CB -0.275 18.717 19.000 -0.013 0.000 0.818 355 A HN 0.206 nan 8.150 nan 0.000 0.453 356 R N 0.886 121.397 120.500 0.018 0.000 2.070 356 R HA -0.134 4.223 4.340 0.029 0.000 0.233 356 R C 2.019 178.343 176.300 0.039 0.000 1.137 356 R CA 2.094 58.209 56.100 0.025 0.000 0.945 356 R CB -0.667 29.638 30.300 0.009 0.000 0.845 356 R HN 0.736 nan 8.270 nan 0.000 0.430 357 I N -1.215 119.370 120.570 0.025 0.000 2.500 357 I HA -0.134 4.054 4.170 0.029 0.000 0.252 357 I C 2.196 178.340 176.117 0.046 0.000 1.142 357 I CA 0.771 62.091 61.300 0.034 0.000 1.451 357 I CB -0.418 37.589 38.000 0.011 0.000 1.093 357 I HN -0.002 nan 8.210 nan 0.000 0.430 358 L N 2.166 123.412 121.223 0.038 0.000 2.042 358 L HA -0.220 4.138 4.340 0.029 0.000 0.210 358 L C 2.279 179.184 176.870 0.058 0.000 1.076 358 L CA 1.903 56.765 54.840 0.036 0.000 0.749 358 L CB -1.282 40.789 42.059 0.020 0.000 0.893 358 L HN 0.336 nan 8.230 nan 0.000 0.432 359 N N -1.452 117.308 118.700 0.101 0.000 2.120 359 N HA -0.160 4.597 4.740 0.029 0.000 0.188 359 N C 1.529 177.216 175.510 0.296 0.000 1.024 359 N CA 1.922 55.102 53.050 0.216 0.000 0.852 359 N CB 0.028 38.653 38.487 0.229 0.000 1.003 359 N HN 0.455 nan 8.380 nan 0.000 0.424 360 T N 1.821 116.498 114.554 0.205 0.000 2.777 360 T HA -0.089 4.278 4.350 0.029 0.000 0.266 360 T C 1.999 176.789 174.700 0.150 0.000 1.040 360 T CA 0.421 62.653 62.100 0.220 0.000 1.141 360 T CB -0.251 68.736 68.868 0.198 0.000 0.868 360 T HN 0.104 nan 8.240 nan 0.000 0.444 361 L N 1.153 122.425 121.223 0.083 0.000 1.989 361 L HA -0.028 4.329 4.340 0.029 0.000 0.211 361 L C 2.200 179.076 176.870 0.009 0.000 1.071 361 L CA 1.668 56.528 54.840 0.034 0.000 0.749 361 L CB -0.688 41.381 42.059 0.016 0.000 0.890 361 L HN 0.222 nan 8.230 nan 0.000 0.431 362 L N -1.645 119.561 121.223 -0.028 0.000 2.042 362 L HA -0.252 4.105 4.340 0.029 0.000 0.210 362 L C 2.375 179.120 176.870 -0.209 0.000 1.076 362 L CA 1.520 56.269 54.840 -0.153 0.000 0.749 362 L CB -0.625 41.263 42.059 -0.285 0.000 0.893 362 L HN 0.218 nan 8.230 nan 0.000 0.432 363 F N -0.328 119.638 119.950 0.027 0.000 2.416 363 F HA -0.104 4.423 4.527 -0.000 0.000 0.296 363 F C 2.554 178.358 175.800 0.006 0.000 1.099 363 F CA 0.968 58.982 58.000 0.023 0.000 1.427 363 F CB -0.139 38.885 39.000 0.040 0.000 1.079 363 F HN 0.042 nan 8.300 nan 0.000 0.536 364 E N 0.359 120.641 120.200 0.137 0.000 2.076 364 E HA -0.144 4.223 4.350 0.029 0.000 0.190 364 E C 2.179 178.789 176.600 0.016 0.000 0.979 364 E CA 1.250 57.684 56.400 0.057 0.000 0.807 364 E CB -0.274 29.444 29.700 0.031 0.000 0.761 364 E HN 0.294 nan 8.360 nan 0.000 0.454 365 M N 0.321 119.920 119.600 -0.002 0.000 2.089 365 M HA -0.253 4.244 4.480 0.029 0.000 0.257 365 M C 2.386 178.674 176.300 -0.020 0.000 1.071 365 M CA 2.077 57.365 55.300 -0.021 0.000 1.096 365 M CB -0.307 32.275 32.600 -0.030 0.000 1.330 365 M HN 0.029 nan 8.290 nan 0.000 0.403 366 K N 0.181 120.567 120.400 -0.025 0.000 2.057 366 K HA -0.212 4.125 4.320 0.029 0.000 0.207 366 K C 2.105 178.713 176.600 0.014 0.000 1.049 366 K CA 1.530 57.809 56.287 -0.014 0.000 0.931 366 K CB -0.123 32.364 32.500 -0.022 0.000 0.714 366 K HN 0.200 nan 8.250 nan 0.000 0.440 367 R N 0.870 121.389 120.500 0.032 0.000 2.075 367 R HA -0.132 4.225 4.340 0.029 0.000 0.232 367 R C 2.170 178.472 176.300 0.003 0.000 1.126 367 R CA 1.892 58.008 56.100 0.026 0.000 0.963 367 R CB -0.067 30.252 30.300 0.032 0.000 0.858 367 R HN 0.277 nan 8.270 nan 0.000 0.435 368 R N -1.498 118.999 120.500 -0.006 0.000 2.334 368 R HA 0.215 4.573 4.340 0.029 0.000 0.212 368 R C 0.738 177.027 176.300 -0.018 0.000 0.897 368 R CA 0.655 56.745 56.100 -0.016 0.000 1.056 368 R CB 0.392 30.678 30.300 -0.024 0.000 1.046 368 R HN 0.244 nan 8.270 nan 0.000 0.513 369 G N 0.683 109.473 108.800 -0.016 0.000 2.149 369 G HA2 -0.275 3.702 3.960 0.029 0.000 0.235 369 G HA3 -0.275 3.702 3.960 0.029 0.000 0.235 369 G C 0.134 175.017 174.900 -0.028 0.000 1.018 369 G CA 0.001 45.090 45.100 -0.019 0.000 0.728 369 G HN 0.667 nan 8.290 nan 0.000 0.508 370 A N -0.421 122.380 122.820 -0.032 0.000 2.409 370 A HA 0.701 5.038 4.320 0.029 0.000 0.262 370 A C 1.344 178.902 177.584 -0.043 0.000 1.113 370 A CA 0.625 52.636 52.037 -0.043 0.000 0.790 370 A CB 0.272 19.246 19.000 -0.044 0.000 1.046 370 A HN 0.582 nan 8.150 nan 0.000 0.496 371 R N 1.459 121.921 120.500 -0.063 0.000 2.112 371 R HA 0.074 4.431 4.340 0.029 0.000 0.216 371 R C -0.115 176.142 176.300 -0.072 0.000 1.080 371 R CA 0.858 56.921 56.100 -0.061 0.000 0.996 371 R CB 0.001 30.254 30.300 -0.079 0.000 0.902 371 R HN 0.600 nan 8.270 nan 0.000 0.449 372 K N 0.750 121.062 120.400 -0.146 0.000 2.413 372 K HA 0.453 4.790 4.320 0.029 0.000 0.257 372 K C -0.691 175.870 176.600 -0.065 0.000 0.946 372 K CA -0.503 55.652 56.287 -0.220 0.000 0.823 372 K CB 2.321 34.364 32.500 -0.762 0.000 1.109 372 K HN 0.132 nan 8.250 nan 0.000 0.427 373 G N 1.889 110.761 108.800 0.119 0.000 2.730 373 G HA2 0.808 4.785 3.960 0.029 0.000 0.289 373 G HA3 0.808 4.785 3.960 0.029 0.000 0.289 373 G C -1.801 173.231 174.900 0.220 0.000 1.341 373 G CA -0.690 44.478 45.100 0.112 0.000 0.932 373 G HN 0.497 nan 8.290 nan 0.000 0.481 374 L N -0.392 120.897 121.223 0.111 0.000 2.513 374 L HA 0.787 5.145 4.340 0.029 0.000 0.261 374 L C -0.800 176.096 176.870 0.043 0.000 0.945 374 L CA -0.796 54.119 54.840 0.125 0.000 0.848 374 L CB 1.956 44.129 42.059 0.188 0.000 1.334 374 L HN 0.916 nan 8.230 nan 0.000 0.407 375 A N 2.595 125.456 122.820 0.069 0.000 2.342 375 A HA 0.847 5.185 4.320 0.029 0.000 0.323 375 A C -0.715 176.922 177.584 0.088 0.000 1.125 375 A CA -0.416 51.651 52.037 0.050 0.000 0.785 375 A CB 1.928 20.954 19.000 0.045 0.000 1.221 375 A HN 0.646 nan 8.150 nan 0.000 0.463 376 T N 1.514 116.120 114.554 0.087 0.000 2.982 376 T HA 0.625 4.992 4.350 0.029 0.000 0.321 376 T C -1.677 173.072 174.700 0.083 0.000 1.229 376 T CA -0.273 61.897 62.100 0.116 0.000 1.044 376 T CB 0.505 69.485 68.868 0.187 0.000 1.184 376 T HN 0.562 nan 8.240 nan 0.000 0.477 377 L N 3.318 124.587 121.223 0.077 0.000 2.388 377 L HA 0.695 5.052 4.340 0.029 0.000 0.264 377 L C 0.488 177.398 176.870 0.067 0.000 0.998 377 L CA -0.932 53.939 54.840 0.052 0.000 0.817 377 L CB 1.783 43.861 42.059 0.033 0.000 1.338 377 L HN 0.940 nan 8.230 nan 0.000 0.414 378 C N 1.094 120.429 119.300 0.059 0.000 2.520 378 C HA 0.819 5.297 4.460 0.029 0.000 0.376 378 C C 0.004 175.049 174.990 0.092 0.000 1.268 378 C CA -0.789 58.274 59.018 0.075 0.000 2.414 378 C CB -0.184 27.604 27.740 0.079 0.000 2.521 378 C HN 0.654 nan 8.230 nan 0.000 0.618 379 I N 1.711 122.339 120.570 0.098 0.000 2.607 379 I HA 0.470 4.658 4.170 0.029 0.000 0.290 379 I C 0.813 176.993 176.117 0.105 0.000 1.129 379 I CA -0.333 61.028 61.300 0.102 0.000 1.042 379 I CB 1.618 39.675 38.000 0.095 0.000 1.242 379 I HN 1.048 nan 8.210 nan 0.000 0.421 380 G N 2.559 111.419 108.800 0.100 0.000 2.491 380 G HA2 0.393 4.371 3.960 0.029 0.000 0.238 380 G HA3 0.393 4.371 3.960 0.029 0.000 0.238 380 G C 0.965 175.938 174.900 0.121 0.000 1.277 380 G CA 0.639 45.797 45.100 0.096 0.000 0.851 380 G HN 1.277 nan 8.290 nan 0.000 0.573 381 G N -0.301 108.598 108.800 0.166 0.000 2.176 381 G HA2 0.263 4.240 3.960 0.029 0.000 0.253 381 G HA3 0.263 4.240 3.960 0.029 0.000 0.253 381 G C 1.117 176.129 174.900 0.187 0.000 0.979 381 G CA 0.860 46.119 45.100 0.265 0.000 0.641 381 G HN 2.770 nan 8.290 nan 0.000 0.530 382 G N -1.093 107.786 108.800 0.131 0.000 2.970 382 G HA2 0.195 4.173 3.960 0.029 0.000 0.249 382 G HA3 0.195 4.173 3.960 0.029 0.000 0.249 382 G C -0.246 174.699 174.900 0.075 0.000 1.113 382 G CA 0.666 45.820 45.100 0.091 0.000 1.119 382 G HN 1.230 nan 8.290 nan 0.000 0.552 383 M N -0.760 118.888 119.600 0.080 0.000 2.721 383 M HA 0.708 5.206 4.480 0.029 0.000 0.271 383 M C 0.237 176.582 176.300 0.075 0.000 1.259 383 M CA -0.320 55.025 55.300 0.074 0.000 0.835 383 M CB 2.496 35.147 32.600 0.085 0.000 1.689 383 M HN 0.776 nan 8.290 nan 0.000 0.470 384 G N 0.238 109.083 108.800 0.074 0.000 2.612 384 G HA2 0.707 4.685 3.960 0.029 0.000 0.298 384 G HA3 0.707 4.685 3.960 0.029 0.000 0.298 384 G C -2.264 172.698 174.900 0.104 0.000 1.336 384 G CA -0.613 44.536 45.100 0.081 0.000 0.953 384 G HN 0.560 nan 8.290 nan 0.000 0.482 385 V N 0.205 120.191 119.914 0.120 0.000 2.656 385 V HA 0.910 5.047 4.120 0.029 0.000 0.307 385 V C -0.419 175.769 176.094 0.156 0.000 1.051 385 V CA -0.157 62.244 62.300 0.168 0.000 0.893 385 V CB 1.539 33.471 31.823 0.181 0.000 0.999 385 V HN 1.612 nan 8.190 nan 0.000 0.426 386 A N 6.823 129.750 122.820 0.179 0.000 2.515 386 A HA 0.917 5.254 4.320 0.029 0.000 0.298 386 A C -1.060 176.638 177.584 0.191 0.000 1.059 386 A CA -0.691 51.442 52.037 0.161 0.000 0.698 386 A CB 2.052 21.136 19.000 0.140 0.000 1.289 386 A HN 1.147 nan 8.150 nan 0.000 0.404 387 M N 1.729 121.424 119.600 0.158 0.000 2.263 387 M HA 0.496 4.994 4.480 0.029 0.000 0.295 387 M C -1.626 174.735 176.300 0.101 0.000 1.028 387 M CA -0.276 55.114 55.300 0.150 0.000 0.921 387 M CB 1.339 34.016 32.600 0.129 0.000 1.601 387 M HN 0.710 nan 8.290 nan 0.000 0.440 388 C N 5.311 124.633 119.300 0.037 0.000 2.388 388 C HA 0.667 5.144 4.460 0.029 0.000 0.362 388 C C -0.213 174.798 174.990 0.036 0.000 1.266 388 C CA -0.728 58.286 59.018 -0.007 0.000 2.028 388 C CB 0.066 27.573 27.740 -0.388 0.000 2.440 388 C HN 0.617 nan 8.230 nan 0.000 0.547 389 I N 2.631 123.315 120.570 0.191 0.000 2.498 389 I HA 0.453 4.640 4.170 0.029 0.000 0.290 389 I C -0.136 176.174 176.117 0.322 0.000 1.032 389 I CA -0.230 61.173 61.300 0.172 0.000 1.073 389 I CB 1.582 39.644 38.000 0.102 0.000 1.251 389 I HN 0.728 nan 8.210 nan 0.000 0.426 390 E N 3.088 123.441 120.200 0.255 0.000 2.199 390 E HA 0.398 4.765 4.350 0.029 0.000 0.269 390 E C -0.304 176.362 176.600 0.109 0.000 0.899 390 E CA -0.480 56.066 56.400 0.242 0.000 0.772 390 E CB 1.786 31.680 29.700 0.323 0.000 1.155 390 E HN 0.672 nan 8.360 nan 0.000 0.408 391 S N 3.774 119.512 115.700 0.063 0.000 2.562 391 S HA 0.237 4.724 4.470 0.029 0.000 0.281 391 S C 0.046 174.663 174.600 0.028 0.000 1.333 391 S CA -0.433 57.782 58.200 0.025 0.000 1.052 391 S CB 0.482 63.683 63.200 0.002 0.000 0.884 391 S HN 0.455 nan 8.310 nan 0.000 0.506 392 L N 0.000 121.232 121.223 0.015 0.000 2.949 392 L HA 0.000 4.357 4.340 0.029 0.000 0.249 392 L CA 0.000 54.848 54.840 0.013 0.000 0.813 392 L CB 0.000 42.068 42.059 0.014 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502