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 1m4t_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLXGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.315 177.300 0.025 0.000 1.155 3 P CA 0.000 63.114 63.100 0.023 0.000 0.800 3 P CB 0.000 31.715 31.700 0.026 0.000 0.726 4 S N 1.063 116.777 115.700 0.023 0.000 2.659 4 S HA 0.737 5.204 4.470 -0.004 0.000 0.312 4 S C -0.916 173.697 174.600 0.021 0.000 1.114 4 S CA -0.472 57.743 58.200 0.025 0.000 1.063 4 S CB 0.060 63.275 63.200 0.025 0.000 0.996 4 S HN 0.305 nan 8.310 nan 0.000 0.478 5 I N 5.038 125.621 120.570 0.021 0.000 2.412 5 I HA 0.510 4.677 4.170 -0.004 0.000 0.296 5 I C 0.018 176.142 176.117 0.011 0.000 0.987 5 I CA -0.580 60.728 61.300 0.013 0.000 1.180 5 I CB 1.951 39.955 38.000 0.008 0.000 1.340 5 I HN 0.541 nan 8.210 nan 0.000 0.455 6 V N 4.198 124.115 119.914 0.005 0.000 2.881 6 V HA 0.629 4.746 4.120 -0.004 0.000 0.316 6 V C -0.170 175.918 176.094 -0.010 0.000 1.070 6 V CA -0.819 61.481 62.300 0.001 0.000 0.976 6 V CB 1.852 33.677 31.823 0.002 0.000 1.038 6 V HN 0.487 nan 8.190 nan 0.000 0.446 7 I N 3.136 123.695 120.570 -0.018 0.000 2.281 7 I HA 0.406 4.573 4.170 -0.004 0.000 0.293 7 I C 1.425 177.521 176.117 -0.035 0.000 1.085 7 I CA 0.025 61.306 61.300 -0.031 0.000 1.257 7 I CB 1.235 39.208 38.000 -0.046 0.000 1.430 7 I HN 0.906 nan 8.210 nan 0.000 0.489 8 A N 4.890 127.697 122.820 -0.022 0.000 1.929 8 A HA 0.033 4.351 4.320 -0.004 0.000 0.216 8 A C 0.985 178.559 177.584 -0.017 0.000 1.176 8 A CA 1.197 53.224 52.037 -0.016 0.000 0.628 8 A CB -0.042 18.956 19.000 -0.004 0.000 0.816 8 A HN 0.698 nan 8.150 nan 0.000 0.444 9 S N -3.346 112.347 115.700 -0.012 0.000 2.565 9 S HA 0.767 5.234 4.470 -0.004 0.000 0.269 9 S C -0.738 173.877 174.600 0.024 0.000 1.153 9 S CA -0.133 58.074 58.200 0.013 0.000 0.835 9 S CB 1.289 64.518 63.200 0.048 0.000 1.122 9 S HN 1.610 nan 8.310 nan 0.000 0.462 10 A N 0.302 123.181 122.820 0.098 0.000 2.587 10 A HA 1.056 5.374 4.320 -0.004 0.000 0.293 10 A C -0.651 177.119 177.584 0.309 0.000 1.087 10 A CA -0.491 51.641 52.037 0.158 0.000 0.692 10 A CB 1.107 20.166 19.000 0.099 0.000 1.291 10 A HN 2.366 nan 8.150 nan 0.000 0.407 11 A N 0.510 123.455 122.820 0.208 0.000 2.608 11 A HA 0.915 5.232 4.320 -0.004 0.000 0.292 11 A C -0.764 176.877 177.584 0.094 0.000 1.066 11 A CA -0.276 51.850 52.037 0.148 0.000 0.676 11 A CB 1.289 20.345 19.000 0.092 0.000 1.277 11 A HN 1.876 nan 8.150 nan 0.000 0.413 12 R N -0.511 120.024 120.500 0.058 0.000 2.707 12 R HA 0.767 5.104 4.340 -0.004 0.000 0.272 12 R C -0.264 176.053 176.300 0.028 0.000 1.011 12 R CA -0.061 56.059 56.100 0.033 0.000 0.893 12 R CB 1.138 31.457 30.300 0.031 0.000 1.233 12 R HN 0.958 nan 8.270 nan 0.000 0.464 13 T N -0.502 114.061 114.554 0.015 0.000 2.860 13 T HA 0.469 4.817 4.350 -0.004 0.000 0.299 13 T C 0.869 175.617 174.700 0.079 0.000 1.045 13 T CA -0.255 61.876 62.100 0.053 0.000 1.071 13 T CB 0.849 69.692 68.868 -0.041 0.000 0.985 13 T HN 0.791 nan 8.240 nan 0.000 0.537 14 A N 1.534 124.440 122.820 0.144 0.000 2.547 14 A HA 0.422 4.739 4.320 -0.004 0.000 0.233 14 A C 0.414 178.094 177.584 0.160 0.000 1.067 14 A CA -0.565 51.535 52.037 0.106 0.000 0.763 14 A CB -0.283 18.783 19.000 0.110 0.000 1.007 14 A HN 0.903 nan 8.150 nan 0.000 0.506 15 V N 2.389 122.334 119.914 0.051 0.000 2.406 15 V HA 0.469 4.586 4.120 -0.004 0.000 0.272 15 V C 1.168 177.266 176.094 0.007 0.000 1.043 15 V CA 0.147 62.485 62.300 0.063 0.000 0.915 15 V CB 0.712 32.538 31.823 0.005 0.000 0.988 15 V HN 1.111 nan 8.190 nan 0.000 0.466 16 G N 3.561 112.370 108.800 0.015 0.000 2.444 16 G HA2 0.404 4.362 3.960 -0.004 0.000 0.268 16 G HA3 0.404 4.362 3.960 -0.004 0.000 0.268 16 G C 0.116 174.975 174.900 -0.069 0.000 1.203 16 G CA -0.286 44.699 45.100 -0.192 0.000 0.835 16 G HN 0.658 nan 8.290 nan 0.000 0.543 17 S N 0.023 115.686 115.700 -0.061 0.000 2.593 17 S HA 0.206 4.673 4.470 -0.004 0.000 0.269 17 S C -0.056 174.577 174.600 0.055 0.000 1.334 17 S CA -0.371 57.834 58.200 0.008 0.000 1.015 17 S CB 0.710 63.972 63.200 0.104 0.000 0.912 17 S HN 0.425 nan 8.310 nan 0.000 0.541 18 F N 3.460 123.351 119.950 -0.099 0.000 2.578 18 F HA 0.047 4.572 4.527 -0.004 0.000 0.381 18 F C 1.089 176.877 175.800 -0.019 0.000 1.069 18 F CA -0.401 57.565 58.000 -0.058 0.000 1.231 18 F CB -0.633 38.334 39.000 -0.055 0.000 1.086 18 F HN 0.618 nan 8.300 nan 0.000 0.564 19 N N 2.870 121.324 118.700 -0.410 0.000 2.710 19 N HA -0.213 4.524 4.740 -0.004 0.000 0.249 19 N C 0.439 175.862 175.510 -0.145 0.000 1.059 19 N CA 0.895 53.743 53.050 -0.337 0.000 0.720 19 N CB -1.313 36.893 38.487 -0.468 0.000 0.983 19 N HN 0.816 nan 8.380 nan 0.000 0.544 20 G N -0.079 108.668 108.800 -0.088 0.000 3.329 20 G HA2 0.547 4.504 3.960 -0.004 0.000 0.180 20 G HA3 0.547 4.504 3.960 -0.004 0.000 0.180 20 G C 1.168 176.006 174.900 -0.105 0.000 1.640 20 G CA 0.492 45.544 45.100 -0.080 0.000 1.018 20 G HN 0.284 nan 8.290 nan 0.000 0.581 21 A N -0.712 121.983 122.820 -0.209 0.000 1.948 21 A HA 0.040 4.358 4.320 -0.004 0.000 0.220 21 A C 1.622 179.154 177.584 -0.087 0.000 1.177 21 A CA 1.618 53.490 52.037 -0.274 0.000 0.636 21 A CB -0.461 18.163 19.000 -0.628 0.000 0.815 21 A HN 0.333 nan 8.150 nan 0.000 0.449 22 F N -1.127 118.804 119.950 -0.032 0.000 2.668 22 F HA 0.479 5.004 4.527 -0.004 0.000 0.301 22 F C 2.042 177.802 175.800 -0.068 0.000 1.106 22 F CA -0.864 57.097 58.000 -0.065 0.000 1.289 22 F CB -0.919 38.001 39.000 -0.133 0.000 1.006 22 F HN 0.230 nan 8.300 nan 0.000 0.535 23 A N 0.385 123.250 122.820 0.075 0.000 1.986 23 A HA -0.208 4.110 4.320 -0.004 0.000 0.220 23 A C 1.764 179.347 177.584 -0.003 0.000 1.171 23 A CA 1.882 53.911 52.037 -0.013 0.000 0.640 23 A CB -0.385 18.581 19.000 -0.058 0.000 0.811 23 A HN 0.347 nan 8.150 nan 0.000 0.451 24 N N -0.527 118.192 118.700 0.032 0.000 2.351 24 N HA 0.083 4.820 4.740 -0.004 0.000 0.254 24 N C -0.952 174.574 175.510 0.026 0.000 1.241 24 N CA 0.129 53.193 53.050 0.022 0.000 0.883 24 N CB 0.856 39.355 38.487 0.020 0.000 1.202 24 N HN 0.204 nan 8.380 nan 0.000 0.512 25 T N 2.526 117.091 114.554 0.018 0.000 2.770 25 T HA 0.338 4.686 4.350 -0.004 0.000 0.297 25 T C -2.519 172.110 174.700 -0.119 0.000 0.997 25 T CA -1.323 60.750 62.100 -0.046 0.000 0.949 25 T CB 2.016 70.823 68.868 -0.102 0.000 0.941 25 T HN -0.040 nan 8.240 nan 0.000 0.457 26 P HA 0.164 nan 4.420 nan 0.000 0.266 26 P C 0.636 177.803 177.300 -0.221 0.000 1.195 26 P CA -0.200 62.822 63.100 -0.130 0.000 0.768 26 P CB 0.507 32.137 31.700 -0.116 0.000 0.838 27 A N 3.495 126.241 122.820 -0.123 0.000 1.940 27 A HA -0.248 4.070 4.320 -0.004 0.000 0.219 27 A C 1.920 179.423 177.584 -0.134 0.000 1.176 27 A CA 1.817 53.770 52.037 -0.140 0.000 0.631 27 A CB -1.661 17.304 19.000 -0.060 0.000 0.814 27 A HN 0.810 nan 8.150 nan 0.000 0.446 28 H N -0.780 118.245 119.070 -0.075 0.000 2.491 28 H HA -0.006 4.548 4.556 -0.004 0.000 0.290 28 H C 1.427 176.732 175.328 -0.038 0.000 1.050 28 H CA 1.334 57.350 56.048 -0.053 0.000 1.309 28 H CB -0.306 29.439 29.762 -0.028 0.000 1.392 28 H HN 0.653 nan 8.280 nan 0.000 0.554 29 E N 1.016 120.909 120.200 -0.512 0.000 2.072 29 E HA -0.045 4.302 4.350 -0.004 0.000 0.190 29 E C 2.609 179.170 176.600 -0.064 0.000 0.982 29 E CA 0.817 57.079 56.400 -0.230 0.000 0.803 29 E CB 0.116 29.718 29.700 -0.162 0.000 0.755 29 E HN 0.414 nan 8.360 nan 0.000 0.453 30 L N 0.624 121.628 121.223 -0.365 0.000 2.046 30 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 30 L C 2.632 179.392 176.870 -0.183 0.000 1.077 30 L CA 1.280 55.819 54.840 -0.501 0.000 0.747 30 L CB -0.800 40.843 42.059 -0.694 0.000 0.896 30 L HN 0.226 nan 8.230 nan 0.000 0.432 31 G N -0.274 108.450 108.800 -0.126 0.000 2.440 31 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.218 31 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.218 31 G C 1.779 176.676 174.900 -0.004 0.000 1.154 31 G CA 0.870 45.939 45.100 -0.053 0.000 0.767 31 G HN 0.472 nan 8.290 nan 0.000 0.552 32 A N 0.069 122.905 122.820 0.027 0.000 1.933 32 A HA -0.002 4.316 4.320 -0.004 0.000 0.218 32 A C 2.518 180.133 177.584 0.052 0.000 1.175 32 A CA 2.404 54.471 52.037 0.050 0.000 0.628 32 A CB -0.891 18.153 19.000 0.074 0.000 0.814 32 A HN 0.294 nan 8.150 nan 0.000 0.444 33 T N -0.396 114.211 114.554 0.089 0.000 2.746 33 T HA -0.106 4.242 4.350 -0.004 0.000 0.267 33 T C 1.858 176.596 174.700 0.063 0.000 1.039 33 T CA 1.557 63.718 62.100 0.101 0.000 1.142 33 T CB -0.343 68.673 68.868 0.247 0.000 0.866 33 T HN 0.156 nan 8.240 nan 0.000 0.444 34 V N 1.355 121.293 119.914 0.041 0.000 2.407 34 V HA -0.117 4.001 4.120 -0.004 0.000 0.248 34 V C 2.322 178.429 176.094 0.020 0.000 1.055 34 V CA 1.317 63.633 62.300 0.025 0.000 1.049 34 V CB -0.592 31.232 31.823 0.000 0.000 0.662 34 V HN 0.503 nan 8.190 nan 0.000 0.455 35 I N -0.171 120.407 120.570 0.013 0.000 2.179 35 I HA -0.220 3.947 4.170 -0.004 0.000 0.242 35 I C 2.569 178.696 176.117 0.016 0.000 1.088 35 I CA 1.606 62.911 61.300 0.008 0.000 1.357 35 I CB -0.476 37.526 38.000 0.004 0.000 1.051 35 I HN 0.233 nan 8.210 nan 0.000 0.409 36 S N 0.630 116.342 115.700 0.021 0.000 2.399 36 S HA -0.158 4.309 4.470 -0.004 0.000 0.231 36 S C 2.189 176.803 174.600 0.023 0.000 1.022 36 S CA 1.351 59.562 58.200 0.019 0.000 0.983 36 S CB -0.286 62.924 63.200 0.017 0.000 0.803 36 S HN 0.552 nan 8.310 nan 0.000 0.480 37 A N 1.319 124.157 122.820 0.030 0.000 1.897 37 A HA -0.021 4.296 4.320 -0.004 0.000 0.215 37 A C 2.421 180.032 177.584 0.045 0.000 1.181 37 A CA 1.507 53.566 52.037 0.037 0.000 0.620 37 A CB -0.971 18.055 19.000 0.043 0.000 0.821 37 A HN 0.523 nan 8.150 nan 0.000 0.443 38 V N -1.762 118.177 119.914 0.043 0.000 2.490 38 V HA -0.180 3.938 4.120 -0.004 0.000 0.250 38 V C 2.242 178.357 176.094 0.035 0.000 1.061 38 V CA 1.863 64.191 62.300 0.046 0.000 1.064 38 V CB -0.970 30.875 31.823 0.036 0.000 0.670 38 V HN 0.428 nan 8.190 nan 0.000 0.461 39 L N 0.018 121.256 121.223 0.025 0.000 2.005 39 L HA -0.105 4.233 4.340 -0.004 0.000 0.207 39 L C 2.984 179.868 176.870 0.023 0.000 1.072 39 L CA 2.215 57.067 54.840 0.020 0.000 0.744 39 L CB -0.654 41.414 42.059 0.015 0.000 0.895 39 L HN 0.329 nan 8.230 nan 0.000 0.433 40 E N 0.020 120.235 120.200 0.025 0.000 2.058 40 E HA -0.261 4.087 4.350 -0.004 0.000 0.194 40 E C 2.307 178.926 176.600 0.032 0.000 0.997 40 E CA 1.334 57.749 56.400 0.025 0.000 0.801 40 E CB -0.115 29.599 29.700 0.023 0.000 0.746 40 E HN 0.410 nan 8.360 nan 0.000 0.450 41 R N 0.194 120.720 120.500 0.044 0.000 2.120 41 R HA -0.065 4.273 4.340 -0.004 0.000 0.234 41 R C 2.092 178.422 176.300 0.051 0.000 1.123 41 R CA 1.110 57.245 56.100 0.059 0.000 0.975 41 R CB -0.117 30.238 30.300 0.092 0.000 0.866 41 R HN 0.090 nan 8.270 nan 0.000 0.446 42 A N -0.097 122.746 122.820 0.039 0.000 2.195 42 A HA 0.244 4.561 4.320 -0.004 0.000 0.210 42 A C 1.401 178.999 177.584 0.022 0.000 1.165 42 A CA 0.609 52.663 52.037 0.028 0.000 0.806 42 A CB 0.068 19.081 19.000 0.021 0.000 0.847 42 A HN 0.400 nan 8.150 nan 0.000 0.482 43 G N -1.038 107.775 108.800 0.022 0.000 2.176 43 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.252 43 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.252 43 G C 0.019 174.927 174.900 0.014 0.000 1.024 43 G CA 0.296 45.407 45.100 0.017 0.000 0.755 43 G HN 0.818 nan 8.290 nan 0.000 0.507 44 V N 0.333 120.255 119.914 0.014 0.000 2.483 44 V HA 0.810 4.928 4.120 -0.004 0.000 0.295 44 V C 0.784 176.885 176.094 0.011 0.000 1.035 44 V CA -0.331 61.976 62.300 0.011 0.000 0.896 44 V CB 1.688 33.517 31.823 0.010 0.000 0.986 44 V HN 1.052 nan 8.190 nan 0.000 0.447 45 A N 3.379 126.204 122.820 0.009 0.000 2.316 45 A HA 0.702 5.019 4.320 -0.004 0.000 0.284 45 A C 1.457 179.046 177.584 0.008 0.000 1.115 45 A CA 0.229 52.271 52.037 0.009 0.000 0.812 45 A CB 0.854 19.858 19.000 0.008 0.000 1.064 45 A HN 1.348 nan 8.150 nan 0.000 0.489 46 A N 2.024 124.849 122.820 0.008 0.000 1.997 46 A HA -0.054 4.263 4.320 -0.004 0.000 0.221 46 A C 2.113 179.702 177.584 0.008 0.000 1.172 46 A CA 2.409 54.451 52.037 0.008 0.000 0.645 46 A CB -1.156 17.849 19.000 0.008 0.000 0.813 46 A HN 1.540 nan 8.150 nan 0.000 0.454 47 G N -0.863 107.941 108.800 0.008 0.000 2.498 47 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.219 47 G HA3 -0.118 3.839 3.960 -0.004 0.000 0.219 47 G C 1.217 176.122 174.900 0.009 0.000 1.119 47 G CA 0.836 45.941 45.100 0.008 0.000 0.766 47 G HN 0.722 nan 8.290 nan 0.000 0.552 48 E N -0.430 119.775 120.200 0.008 0.000 2.474 48 E HA 0.123 4.470 4.350 -0.004 0.000 0.194 48 E C 0.094 176.699 176.600 0.009 0.000 1.041 48 E CA -0.362 56.043 56.400 0.008 0.000 0.874 48 E CB 0.739 30.444 29.700 0.008 0.000 0.914 48 E HN 0.178 nan 8.360 nan 0.000 0.498 49 V N 2.346 122.264 119.914 0.008 0.000 2.508 49 V HA -0.013 4.104 4.120 -0.004 0.000 0.281 49 V C 0.742 176.844 176.094 0.012 0.000 1.041 49 V CA 0.268 62.572 62.300 0.007 0.000 1.016 49 V CB 1.107 32.932 31.823 0.004 0.000 0.984 49 V HN 0.189 nan 8.190 nan 0.000 0.478 50 N N 3.040 121.749 118.700 0.016 0.000 2.305 50 N HA 0.073 4.810 4.740 -0.004 0.000 0.179 50 N C 0.404 175.936 175.510 0.037 0.000 1.019 50 N CA 0.398 53.463 53.050 0.026 0.000 0.869 50 N CB 0.478 38.983 38.487 0.029 0.000 1.000 50 N HN 0.802 nan 8.380 nan 0.000 0.431 51 E N -0.163 120.056 120.200 0.032 0.000 2.366 51 E HA 0.414 4.762 4.350 -0.004 0.000 0.278 51 E C -1.899 174.689 176.600 -0.019 0.000 0.923 51 E CA -0.594 55.831 56.400 0.041 0.000 0.761 51 E CB 2.068 31.833 29.700 0.109 0.000 1.231 51 E HN -0.271 nan 8.360 nan 0.000 0.443 52 V N 4.537 124.419 119.914 -0.054 0.000 2.448 52 V HA 0.494 4.612 4.120 -0.004 0.000 0.295 52 V C -0.421 175.498 176.094 -0.292 0.000 1.025 52 V CA -0.540 61.684 62.300 -0.128 0.000 0.859 52 V CB 1.437 33.212 31.823 -0.081 0.000 0.988 52 V HN 0.545 nan 8.190 nan 0.000 0.431 53 I N 6.170 126.499 120.570 -0.401 0.000 2.410 53 I HA 0.497 4.664 4.170 -0.004 0.000 0.286 53 I C -0.896 174.943 176.117 -0.464 0.000 1.009 53 I CA -0.338 60.529 61.300 -0.721 0.000 1.111 53 I CB 1.640 39.081 38.000 -0.932 0.000 1.262 53 I HN 0.324 nan 8.210 nan 0.000 0.443 54 L N 5.826 126.816 121.223 -0.389 0.000 2.372 54 L HA 0.522 4.859 4.340 -0.004 0.000 0.273 54 L C 0.679 177.443 176.870 -0.176 0.000 0.989 54 L CA -0.632 54.076 54.840 -0.219 0.000 0.841 54 L CB 1.804 43.780 42.059 -0.139 0.000 1.225 54 L HN 0.697 nan 8.230 nan 0.000 0.414 55 G N 2.363 111.074 108.800 -0.149 0.000 2.353 55 G HA2 0.250 4.208 3.960 -0.004 0.000 0.239 55 G HA3 0.250 4.208 3.960 -0.004 0.000 0.239 55 G C -0.538 174.326 174.900 -0.061 0.000 1.295 55 G CA 0.166 45.213 45.100 -0.088 0.000 0.884 55 G HN 0.662 nan 8.290 nan 0.000 0.537 56 Q N 1.679 121.456 119.800 -0.038 0.000 2.443 56 Q HA 0.215 4.553 4.340 -0.004 0.000 0.241 56 Q C -0.268 175.720 176.000 -0.019 0.000 0.880 56 Q CA -0.725 55.060 55.803 -0.030 0.000 0.974 56 Q CB 1.588 30.311 28.738 -0.025 0.000 1.482 56 Q HN 0.304 nan 8.270 nan 0.000 0.448 57 V N 4.010 123.907 119.914 -0.029 0.000 2.878 57 V HA 0.048 4.165 4.120 -0.004 0.000 0.250 57 V C 0.709 176.789 176.094 -0.024 0.000 1.075 57 V CA 0.878 63.162 62.300 -0.028 0.000 1.096 57 V CB 0.105 31.900 31.823 -0.046 0.000 0.724 57 V HN 0.666 nan 8.190 nan 0.000 0.467 58 L N 1.881 123.090 121.223 -0.022 0.000 2.637 58 L HA 0.330 4.667 4.340 -0.004 0.000 0.241 58 L C -1.846 175.024 176.870 -0.001 0.000 1.398 58 L CA -0.641 54.191 54.840 -0.014 0.000 0.895 58 L CB 1.261 43.309 42.059 -0.018 0.000 1.183 58 L HN 0.130 nan 8.230 nan 0.000 0.497 59 P HA 0.083 nan 4.420 nan 0.000 0.261 59 P C 0.677 177.988 177.300 0.018 0.000 1.268 59 P CA 0.065 63.172 63.100 0.013 0.000 0.833 59 P CB 0.477 32.184 31.700 0.013 0.000 1.231 60 A N 0.751 123.580 122.820 0.015 0.000 2.566 60 A HA 0.384 4.701 4.320 -0.004 0.000 0.245 60 A C 1.608 179.208 177.584 0.027 0.000 1.056 60 A CA 0.918 52.967 52.037 0.020 0.000 0.757 60 A CB -1.184 17.827 19.000 0.018 0.000 0.979 60 A HN 0.385 nan 8.150 nan 0.000 0.508 61 G N 1.547 110.364 108.800 0.028 0.000 2.199 61 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.254 61 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.254 61 G C 0.779 175.700 174.900 0.034 0.000 0.982 61 G CA 0.874 45.993 45.100 0.032 0.000 0.632 61 G HN 0.930 nan 8.290 nan 0.000 0.529 62 E N 0.541 120.762 120.200 0.035 0.000 2.481 62 E HA 0.406 4.754 4.350 -0.004 0.000 0.195 62 E C 1.410 178.020 176.600 0.017 0.000 1.047 62 E CA 1.136 57.565 56.400 0.047 0.000 0.867 62 E CB -0.182 29.558 29.700 0.066 0.000 0.858 62 E HN 1.784 nan 8.360 nan 0.000 0.513 63 G N 0.608 109.411 108.800 0.005 0.000 2.661 63 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.685 63 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.685 63 G C -0.918 173.968 174.900 -0.024 0.000 1.298 63 G CA -0.545 44.546 45.100 -0.014 0.000 0.855 63 G HN 0.227 nan 8.290 nan 0.000 0.560 64 Q N 0.414 120.198 119.800 -0.027 0.000 2.264 64 Q HA 0.141 4.478 4.340 -0.004 0.000 0.296 64 Q C 1.057 177.038 176.000 -0.031 0.000 1.103 64 Q CA 0.932 56.722 55.803 -0.021 0.000 0.967 64 Q CB 0.089 28.815 28.738 -0.019 0.000 1.090 64 Q HN 1.006 nan 8.270 nan 0.000 0.379 65 N N 3.735 122.430 118.700 -0.009 0.000 2.629 65 N HA -0.164 4.574 4.740 -0.004 0.000 0.278 65 N C -2.351 173.143 175.510 -0.026 0.000 1.102 65 N CA 0.050 53.103 53.050 0.004 0.000 0.759 65 N CB -0.127 38.373 38.487 0.022 0.000 0.911 65 N HN 0.390 nan 8.380 nan 0.000 0.553 66 P HA -0.136 nan 4.420 nan 0.000 0.220 66 P C 1.115 178.399 177.300 -0.026 0.000 1.144 66 P CA 1.950 65.019 63.100 -0.051 0.000 0.800 66 P CB -0.002 31.703 31.700 0.009 0.000 0.772 67 A N -0.319 122.492 122.820 -0.015 0.000 1.930 67 A HA -0.207 4.110 4.320 -0.004 0.000 0.217 67 A C 2.386 179.958 177.584 -0.019 0.000 1.175 67 A CA 1.747 53.769 52.037 -0.024 0.000 0.627 67 A CB -0.955 18.017 19.000 -0.047 0.000 0.815 67 A HN 0.019 nan 8.150 nan 0.000 0.443 68 R N 0.097 120.589 120.500 -0.013 0.000 2.081 68 R HA -0.111 4.227 4.340 -0.004 0.000 0.235 68 R C 2.217 178.495 176.300 -0.036 0.000 1.131 68 R CA 2.101 58.194 56.100 -0.012 0.000 0.960 68 R CB -0.644 29.655 30.300 -0.001 0.000 0.856 68 R HN 0.682 nan 8.270 nan 0.000 0.436 69 Q N -0.604 119.143 119.800 -0.090 0.000 2.084 69 Q HA -0.117 4.221 4.340 -0.004 0.000 0.202 69 Q C 2.106 178.089 176.000 -0.028 0.000 0.978 69 Q CA 1.744 57.448 55.803 -0.166 0.000 0.844 69 Q CB -0.241 28.197 28.738 -0.501 0.000 0.898 69 Q HN 0.472 nan 8.270 nan 0.000 0.426 70 A N 1.212 124.055 122.820 0.039 0.000 1.877 70 A HA -0.142 4.176 4.320 -0.004 0.000 0.216 70 A C 2.329 179.942 177.584 0.048 0.000 1.186 70 A CA 1.647 53.745 52.037 0.101 0.000 0.620 70 A CB -0.854 18.189 19.000 0.072 0.000 0.822 70 A HN 0.405 nan 8.150 nan 0.000 0.443 71 A N -0.707 122.123 122.820 0.017 0.000 1.883 71 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 71 A C 2.231 179.824 177.584 0.016 0.000 1.186 71 A CA 2.066 54.108 52.037 0.009 0.000 0.624 71 A CB -0.514 18.486 19.000 0.001 0.000 0.822 71 A HN 0.450 nan 8.150 nan 0.000 0.444 72 M N -0.850 118.758 119.600 0.013 0.000 2.117 72 M HA -0.113 4.364 4.480 -0.004 0.000 0.262 72 M C 2.127 178.442 176.300 0.025 0.000 1.065 72 M CA 1.961 57.269 55.300 0.013 0.000 1.114 72 M CB -0.970 31.631 32.600 0.002 0.000 1.361 72 M HN 0.434 nan 8.290 nan 0.000 0.408 73 K N 1.092 121.519 120.400 0.045 0.000 2.097 73 K HA -0.021 4.296 4.320 -0.004 0.000 0.206 73 K C 1.675 178.299 176.600 0.040 0.000 1.049 73 K CA 1.717 58.039 56.287 0.059 0.000 0.933 73 K CB -0.457 32.112 32.500 0.114 0.000 0.717 73 K HN 0.236 nan 8.250 nan 0.000 0.442 74 A N -0.818 122.024 122.820 0.036 0.000 2.235 74 A HA 0.276 4.593 4.320 -0.004 0.000 0.208 74 A C 1.416 179.009 177.584 0.016 0.000 1.172 74 A CA 0.886 52.938 52.037 0.024 0.000 0.786 74 A CB -0.589 18.424 19.000 0.023 0.000 0.804 74 A HN 0.577 nan 8.150 nan 0.000 0.479 75 G N -1.896 106.913 108.800 0.016 0.000 2.176 75 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.232 75 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.232 75 G C 0.166 175.072 174.900 0.010 0.000 0.986 75 G CA -0.015 45.092 45.100 0.011 0.000 0.643 75 G HN 0.725 nan 8.290 nan 0.000 0.522 76 V N 3.721 123.642 119.914 0.011 0.000 2.529 76 V HA 0.316 4.433 4.120 -0.004 0.000 0.292 76 V C -0.631 175.469 176.094 0.010 0.000 1.028 76 V CA -0.673 61.633 62.300 0.009 0.000 1.074 76 V CB 0.904 32.732 31.823 0.008 0.000 0.958 76 V HN 0.331 nan 8.190 nan 0.000 0.481 77 P HA -0.001 nan 4.420 nan 0.000 0.269 77 P C 0.563 177.869 177.300 0.011 0.000 1.215 77 P CA -0.211 62.895 63.100 0.010 0.000 0.780 77 P CB 0.564 32.270 31.700 0.010 0.000 0.898 78 Q N 1.016 120.822 119.800 0.009 0.000 2.297 78 Q HA -0.209 4.128 4.340 -0.004 0.000 0.208 78 Q C 0.822 176.830 176.000 0.012 0.000 0.981 78 Q CA 1.687 57.495 55.803 0.010 0.000 0.876 78 Q CB -0.424 28.318 28.738 0.007 0.000 0.921 78 Q HN 0.376 nan 8.270 nan 0.000 0.446 79 E N 1.543 121.750 120.200 0.012 0.000 2.274 79 E HA 0.096 4.443 4.350 -0.004 0.000 0.194 79 E C 0.658 177.269 176.600 0.019 0.000 0.996 79 E CA 0.807 57.216 56.400 0.014 0.000 0.840 79 E CB -0.088 29.618 29.700 0.011 0.000 0.772 79 E HN 0.536 nan 8.360 nan 0.000 0.491 80 A N 0.745 123.577 122.820 0.021 0.000 2.346 80 A HA 0.440 4.757 4.320 -0.004 0.000 0.255 80 A C 0.658 178.266 177.584 0.040 0.000 1.113 80 A CA 0.192 52.246 52.037 0.029 0.000 0.798 80 A CB 0.135 19.150 19.000 0.024 0.000 1.073 80 A HN 0.204 nan 8.150 nan 0.000 0.502 81 T N -2.989 111.602 114.554 0.061 0.000 2.888 81 T HA 0.843 5.191 4.350 -0.004 0.000 0.288 81 T C -0.501 174.268 174.700 0.116 0.000 1.063 81 T CA -0.140 62.015 62.100 0.091 0.000 1.010 81 T CB 1.740 70.678 68.868 0.117 0.000 1.214 81 T HN 2.190 nan 8.240 nan 0.000 0.533 82 A N 0.821 123.741 122.820 0.166 0.000 2.594 82 A HA 0.753 5.070 4.320 -0.004 0.000 0.296 82 A C -1.903 175.844 177.584 0.271 0.000 1.061 82 A CA -1.090 51.029 52.037 0.137 0.000 0.689 82 A CB 1.298 20.321 19.000 0.038 0.000 1.280 82 A HN 1.256 nan 8.150 nan 0.000 0.406 83 W N 0.783 122.071 121.300 -0.019 0.000 3.146 83 W HA 0.718 5.377 4.660 -0.001 0.000 0.319 83 W C -0.353 176.154 176.519 -0.020 0.000 1.258 83 W CA -0.805 56.529 57.345 -0.020 0.000 1.189 83 W CB 0.938 30.386 29.460 -0.020 0.000 1.412 83 W HN 1.317 nan 8.180 nan 0.000 0.567 84 G N 1.361 110.284 108.800 0.204 0.000 2.471 84 G HA2 0.822 4.779 3.960 -0.004 0.000 0.332 84 G HA3 0.822 4.779 3.960 -0.004 0.000 0.332 84 G C -1.160 173.852 174.900 0.187 0.000 1.176 84 G CA -1.013 44.126 45.100 0.064 0.000 0.949 84 G HN 0.599 nan 8.290 nan 0.000 0.488 85 M N -0.541 119.101 119.600 0.069 0.000 2.622 85 M HA 0.654 5.132 4.480 -0.004 0.000 0.276 85 M C -1.405 174.927 176.300 0.053 0.000 1.265 85 M CA -1.239 54.138 55.300 0.127 0.000 0.850 85 M CB 2.239 34.962 32.600 0.207 0.000 1.720 85 M HN 0.343 nan 8.290 nan 0.000 0.465 86 N N 0.773 119.513 118.700 0.066 0.000 2.581 86 N HA 0.314 5.052 4.740 -0.004 0.000 0.279 86 N C -1.883 173.655 175.510 0.047 0.000 1.124 86 N CA -0.104 52.969 53.050 0.039 0.000 0.833 86 N CB 1.534 40.039 38.487 0.030 0.000 1.338 86 N HN 0.908 nan 8.380 nan 0.000 0.533 87 Q N 5.347 125.173 119.800 0.043 0.000 2.462 87 Q HA 0.372 4.709 4.340 -0.004 0.000 0.395 87 Q C -0.284 175.744 176.000 0.047 0.000 0.911 87 Q CA -0.409 55.428 55.803 0.056 0.000 1.112 87 Q CB -0.078 28.702 28.738 0.070 0.000 1.350 87 Q HN 0.727 nan 8.270 nan 0.000 0.407 91 S N 0.899 116.615 115.700 0.027 0.000 2.365 91 S HA -0.084 4.383 4.470 -0.004 0.000 0.225 91 S C 2.393 176.976 174.600 -0.029 0.000 1.039 91 S CA 1.929 60.128 58.200 -0.003 0.000 1.033 91 S CB -0.442 62.750 63.200 -0.013 0.000 0.887 91 S HN 0.677 nan 8.310 nan 0.000 0.447 92 G N 0.625 109.414 108.800 -0.018 0.000 2.464 92 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.217 92 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.217 92 G C 1.320 176.196 174.900 -0.041 0.000 1.138 92 G CA 0.275 45.352 45.100 -0.038 0.000 0.793 92 G HN 0.367 nan 8.290 nan 0.000 0.539 93 L N 0.524 121.738 121.223 -0.014 0.000 2.095 93 L HA 0.261 4.598 4.340 -0.004 0.000 0.204 93 L C 2.678 179.508 176.870 -0.066 0.000 1.080 93 L CA 1.441 56.272 54.840 -0.015 0.000 0.759 93 L CB -0.475 41.605 42.059 0.034 0.000 0.914 93 L HN 0.170 nan 8.230 nan 0.000 0.439 94 R N 0.172 120.634 120.500 -0.062 0.000 2.081 94 R HA -0.096 4.242 4.340 -0.004 0.000 0.235 94 R C 2.172 178.351 176.300 -0.202 0.000 1.131 94 R CA 1.671 57.693 56.100 -0.130 0.000 0.960 94 R CB -0.849 29.423 30.300 -0.046 0.000 0.856 94 R HN 0.429 nan 8.270 nan 0.000 0.436 95 A N -0.194 122.527 122.820 -0.165 0.000 1.917 95 A HA -0.156 4.161 4.320 -0.004 0.000 0.219 95 A C 2.321 179.771 177.584 -0.223 0.000 1.182 95 A CA 1.984 53.888 52.037 -0.222 0.000 0.633 95 A CB -0.828 18.034 19.000 -0.230 0.000 0.819 95 A HN 0.207 nan 8.150 nan 0.000 0.448 96 V N -0.266 119.538 119.914 -0.183 0.000 2.343 96 V HA -0.251 3.866 4.120 -0.004 0.000 0.247 96 V C 3.046 179.005 176.094 -0.225 0.000 1.051 96 V CA 1.945 64.147 62.300 -0.165 0.000 1.036 96 V CB -1.322 30.434 31.823 -0.111 0.000 0.654 96 V HN 0.638 nan 8.190 nan 0.000 0.451 97 A N -0.163 122.445 122.820 -0.353 0.000 1.902 97 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 97 A C 2.227 179.515 177.584 -0.494 0.000 1.181 97 A CA 1.866 53.524 52.037 -0.631 0.000 0.623 97 A CB -0.560 17.602 19.000 -1.396 0.000 0.818 97 A HN 0.506 nan 8.150 nan 0.000 0.443 98 L N -0.758 120.249 121.223 -0.359 0.000 2.046 98 L HA -0.127 4.210 4.340 -0.004 0.000 0.208 98 L C 2.842 179.670 176.870 -0.070 0.000 1.077 98 L CA 1.092 55.841 54.840 -0.152 0.000 0.747 98 L CB -0.789 41.255 42.059 -0.024 0.000 0.896 98 L HN 0.494 nan 8.230 nan 0.000 0.432 99 G N -0.395 108.334 108.800 -0.118 0.000 2.418 99 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.217 99 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.217 99 G C 1.606 176.472 174.900 -0.055 0.000 1.158 99 G CA 0.697 45.751 45.100 -0.076 0.000 0.771 99 G HN 0.196 nan 8.290 nan 0.000 0.545 100 M N 0.520 120.066 119.600 -0.090 0.000 2.144 100 M HA -0.130 4.348 4.480 -0.004 0.000 0.260 100 M C 2.345 178.629 176.300 -0.027 0.000 1.067 100 M CA 1.772 57.035 55.300 -0.061 0.000 1.095 100 M CB -0.666 31.884 32.600 -0.083 0.000 1.365 100 M HN 0.354 nan 8.290 nan 0.000 0.406 101 Q N -0.602 119.177 119.800 -0.035 0.000 2.245 101 Q HA -0.133 4.204 4.340 -0.004 0.000 0.201 101 Q C 2.011 178.028 176.000 0.029 0.000 0.955 101 Q CA 1.001 56.811 55.803 0.011 0.000 0.870 101 Q CB 0.009 28.757 28.738 0.016 0.000 0.945 101 Q HN 0.560 nan 8.270 nan 0.000 0.461 102 Q N 0.435 120.256 119.800 0.035 0.000 2.119 102 Q HA -0.107 4.230 4.340 -0.004 0.000 0.201 102 Q C 2.040 178.060 176.000 0.033 0.000 0.972 102 Q CA 1.180 57.013 55.803 0.050 0.000 0.847 102 Q CB -0.144 28.640 28.738 0.076 0.000 0.903 102 Q HN 0.473 nan 8.270 nan 0.000 0.433 103 I N 0.599 121.182 120.570 0.022 0.000 2.252 103 I HA -0.205 3.963 4.170 -0.004 0.000 0.245 103 I C 2.338 178.467 176.117 0.021 0.000 1.102 103 I CA 0.995 62.306 61.300 0.018 0.000 1.385 103 I CB -0.457 37.549 38.000 0.010 0.000 1.064 103 I HN 0.044 nan 8.210 nan 0.000 0.414 104 A N 0.785 123.619 122.820 0.024 0.000 1.933 104 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 104 A C 2.331 179.932 177.584 0.028 0.000 1.175 104 A CA 2.302 54.356 52.037 0.029 0.000 0.628 104 A CB -1.140 17.884 19.000 0.040 0.000 0.814 104 A HN 0.524 nan 8.150 nan 0.000 0.444 105 T N -4.344 110.228 114.554 0.029 0.000 3.129 105 T HA 0.397 4.744 4.350 -0.004 0.000 0.251 105 T C 1.298 176.010 174.700 0.021 0.000 1.117 105 T CA 1.039 63.154 62.100 0.026 0.000 1.034 105 T CB -0.031 68.853 68.868 0.027 0.000 0.968 105 T HN 1.720 nan 8.240 nan 0.000 0.526 106 G N 1.472 110.284 108.800 0.021 0.000 2.143 106 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.249 106 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.249 106 G C 0.440 175.351 174.900 0.017 0.000 0.981 106 G CA 0.236 45.346 45.100 0.017 0.000 0.665 106 G HN 0.544 nan 8.290 nan 0.000 0.528 107 D N 0.177 120.590 120.400 0.021 0.000 2.333 107 D HA 0.429 5.066 4.640 -0.004 0.000 0.208 107 D C 1.327 177.643 176.300 0.027 0.000 0.984 107 D CA 1.400 55.413 54.000 0.022 0.000 0.873 107 D CB 0.515 41.330 40.800 0.024 0.000 0.935 107 D HN 0.987 nan 8.370 nan 0.000 0.521 108 A N -0.693 122.144 122.820 0.028 0.000 2.609 108 A HA 0.537 4.854 4.320 -0.004 0.000 0.291 108 A C 0.321 177.917 177.584 0.020 0.000 1.096 108 A CA -0.445 51.609 52.037 0.028 0.000 0.684 108 A CB 1.488 20.511 19.000 0.038 0.000 1.282 108 A HN -0.108 nan 8.150 nan 0.000 0.412 109 S N -0.394 115.317 115.700 0.017 0.000 2.545 109 S HA 0.375 4.843 4.470 -0.004 0.000 0.232 109 S C 0.296 174.902 174.600 0.009 0.000 1.070 109 S CA 0.561 58.769 58.200 0.013 0.000 0.923 109 S CB 0.065 63.272 63.200 0.012 0.000 0.806 109 S HN 0.544 nan 8.310 nan 0.000 0.506 110 I N 2.616 123.192 120.570 0.009 0.000 2.478 110 I HA 0.416 4.583 4.170 -0.004 0.000 0.287 110 I C -1.429 174.688 176.117 0.001 0.000 1.042 110 I CA -0.448 60.854 61.300 0.004 0.000 1.067 110 I CB 1.893 39.896 38.000 0.004 0.000 1.233 110 I HN 0.057 nan 8.210 nan 0.000 0.431 111 I N 6.533 127.097 120.570 -0.010 0.000 2.569 111 I HA 0.437 4.604 4.170 -0.004 0.000 0.296 111 I C -0.265 175.830 176.117 -0.038 0.000 1.028 111 I CA -0.859 60.427 61.300 -0.023 0.000 1.082 111 I CB 2.381 40.363 38.000 -0.029 0.000 1.264 111 I HN 0.114 nan 8.210 nan 0.000 0.429 112 V N 4.693 124.576 119.914 -0.052 0.000 2.398 112 V HA 0.796 4.913 4.120 -0.004 0.000 0.286 112 V C 0.163 176.195 176.094 -0.104 0.000 1.026 112 V CA -0.445 61.819 62.300 -0.060 0.000 0.868 112 V CB 1.472 33.268 31.823 -0.044 0.000 0.982 112 V HN 0.896 nan 8.190 nan 0.000 0.443 113 A N 3.491 126.249 122.820 -0.104 0.000 2.455 113 A HA 1.023 5.341 4.320 -0.004 0.000 0.300 113 A C 0.062 177.577 177.584 -0.116 0.000 1.040 113 A CA 0.185 52.135 52.037 -0.146 0.000 0.697 113 A CB 2.057 20.960 19.000 -0.161 0.000 1.265 113 A HN 1.362 nan 8.150 nan 0.000 0.407 114 G N -0.092 108.628 108.800 -0.133 0.000 2.552 114 G HA2 0.696 4.654 3.960 -0.004 0.000 0.137 114 G HA3 0.696 4.654 3.960 -0.004 0.000 0.137 114 G C -0.147 174.691 174.900 -0.102 0.000 1.135 114 G CA 0.517 45.559 45.100 -0.096 0.000 1.047 114 G HN 1.986 nan 8.290 nan 0.000 0.501 115 G N -0.738 108.017 108.800 -0.074 0.000 2.682 115 G HA2 0.778 4.735 3.960 -0.004 0.000 0.290 115 G HA3 0.778 4.735 3.960 -0.004 0.000 0.290 115 G C -0.803 174.058 174.900 -0.065 0.000 1.425 115 G CA 0.057 45.114 45.100 -0.072 0.000 0.807 115 G HN 1.575 nan 8.290 nan 0.000 0.482 116 M N -0.720 118.841 119.600 -0.065 0.000 2.465 116 M HA 0.899 5.376 4.480 -0.004 0.000 0.284 116 M C -1.951 174.310 176.300 -0.064 0.000 1.212 116 M CA -0.886 54.371 55.300 -0.073 0.000 0.910 116 M CB 2.759 35.312 32.600 -0.078 0.000 1.725 116 M HN 0.486 nan 8.290 nan 0.000 0.477 117 E N 0.909 121.065 120.200 -0.074 0.000 2.347 117 E HA 0.459 4.806 4.350 -0.004 0.000 0.285 117 E C -1.964 174.604 176.600 -0.053 0.000 0.925 117 E CA -0.146 56.219 56.400 -0.057 0.000 0.779 117 E CB 2.481 32.148 29.700 -0.056 0.000 1.233 117 E HN 0.718 nan 8.360 nan 0.000 0.414 118 S N 5.250 120.930 115.700 -0.033 0.000 2.516 118 S HA 0.287 4.754 4.470 -0.004 0.000 0.268 118 S C 0.776 175.400 174.600 0.041 0.000 1.251 118 S CA -0.373 57.825 58.200 -0.004 0.000 1.153 118 S CB 0.145 63.330 63.200 -0.025 0.000 1.009 118 S HN 0.726 nan 8.310 nan 0.000 0.479 119 M N 2.127 121.774 119.600 0.078 0.000 2.175 119 M HA -0.063 4.414 4.480 -0.004 0.000 0.264 119 M C 2.283 178.761 176.300 0.296 0.000 1.063 119 M CA 1.201 56.587 55.300 0.144 0.000 1.119 119 M CB -0.429 32.228 32.600 0.095 0.000 1.377 119 M HN 0.567 nan 8.290 nan 0.000 0.415 120 S N 0.401 116.244 115.700 0.238 0.000 2.365 120 S HA -0.100 4.367 4.470 -0.004 0.000 0.225 120 S C 1.732 176.341 174.600 0.016 0.000 1.039 120 S CA 1.229 59.442 58.200 0.022 0.000 1.033 120 S CB -0.161 62.993 63.200 -0.078 0.000 0.887 120 S HN 0.426 nan 8.310 nan 0.000 0.447 121 M N 0.957 120.578 119.600 0.035 0.000 2.618 121 M HA 0.260 4.737 4.480 -0.004 0.000 0.240 121 M C 0.782 177.110 176.300 0.046 0.000 1.123 121 M CA -0.133 55.184 55.300 0.028 0.000 1.060 121 M CB -1.519 31.090 32.600 0.016 0.000 1.535 121 M HN 0.166 nan 8.290 nan 0.000 0.507 122 A N 3.376 126.233 122.820 0.061 0.000 2.520 122 A HA 0.347 4.665 4.320 -0.004 0.000 0.245 122 A C -1.942 175.669 177.584 0.045 0.000 1.072 122 A CA -0.688 51.375 52.037 0.044 0.000 0.761 122 A CB -0.642 18.380 19.000 0.036 0.000 1.004 122 A HN 0.167 nan 8.150 nan 0.000 0.499 123 P HA 0.409 nan 4.420 nan 0.000 0.284 123 P C -0.884 176.432 177.300 0.026 0.000 1.287 123 P CA -0.431 62.715 63.100 0.077 0.000 0.824 123 P CB 0.726 32.472 31.700 0.077 0.000 1.180 124 H N -1.149 117.955 119.070 0.056 0.000 2.511 124 H HA 0.459 5.013 4.556 -0.004 0.000 0.346 124 H C 0.320 175.687 175.328 0.066 0.000 1.128 124 H CA 0.184 56.269 56.048 0.062 0.000 1.342 124 H CB 0.394 30.192 29.762 0.060 0.000 1.470 124 H HN 0.628 nan 8.280 nan 0.000 0.546 125 C N 0.823 120.226 119.300 0.172 0.000 3.171 125 C HA 0.986 5.444 4.460 -0.004 0.000 0.308 125 C C -0.900 174.184 174.990 0.156 0.000 1.334 125 C CA -0.633 58.466 59.018 0.136 0.000 1.473 125 C CB 0.760 28.550 27.740 0.084 0.000 1.866 125 C HN 1.026 nan 8.230 nan 0.000 0.465 126 A N 0.674 123.576 122.820 0.137 0.000 2.566 126 A HA 0.636 4.953 4.320 -0.004 0.000 0.297 126 A C -1.147 176.470 177.584 0.055 0.000 1.059 126 A CA -0.220 51.895 52.037 0.131 0.000 0.691 126 A CB 0.708 19.841 19.000 0.222 0.000 1.282 126 A HN 1.362 nan 8.150 nan 0.000 0.401 127 H N 3.487 122.537 119.070 -0.033 0.000 2.944 127 H HA 0.417 4.971 4.556 -0.003 0.000 0.278 127 H C -0.615 174.632 175.328 -0.134 0.000 1.083 127 H CA 0.288 56.298 56.048 -0.062 0.000 1.479 127 H CB 0.549 30.284 29.762 -0.045 0.000 1.486 127 H HN 0.557 nan 8.280 nan 0.000 0.493 128 L N 5.036 125.928 121.223 -0.552 0.000 3.016 128 L HA 0.208 4.546 4.340 -0.004 0.000 0.267 128 L C 2.225 178.834 176.870 -0.434 0.000 1.182 128 L CA -0.116 54.443 54.840 -0.468 0.000 0.997 128 L CB 0.275 42.149 42.059 -0.307 0.000 1.354 128 L HN 0.519 nan 8.230 nan 0.000 0.569 129 R N 0.500 120.640 120.500 -0.599 0.000 2.092 129 R HA -0.036 4.302 4.340 -0.004 0.000 0.231 129 R C 2.253 178.431 176.300 -0.203 0.000 1.119 129 R CA 1.407 57.316 56.100 -0.317 0.000 0.970 129 R CB -0.258 29.921 30.300 -0.202 0.000 0.864 129 R HN 0.372 nan 8.270 nan 0.000 0.440 130 G N 0.262 108.932 108.800 -0.217 0.000 2.403 130 G HA2 0.154 4.112 3.960 -0.004 0.000 0.216 130 G HA3 0.154 4.112 3.960 -0.004 0.000 0.216 130 G C 0.494 175.332 174.900 -0.104 0.000 1.154 130 G CA 0.620 45.668 45.100 -0.087 0.000 0.784 130 G HN 0.613 nan 8.290 nan 0.000 0.538 131 G N -1.960 106.741 108.800 -0.165 0.000 2.650 131 G HA2 0.123 4.080 3.960 -0.004 0.000 0.686 131 G HA3 0.123 4.080 3.960 -0.004 0.000 0.686 131 G C -0.763 174.056 174.900 -0.135 0.000 1.205 131 G CA -0.457 44.554 45.100 -0.148 0.000 0.781 131 G HN 0.860 nan 8.290 nan 0.000 0.648 132 V N 3.043 122.877 119.914 -0.134 0.000 2.259 132 V HA 0.227 4.344 4.120 -0.004 0.000 0.267 132 V C 1.637 177.726 176.094 -0.007 0.000 1.051 132 V CA 0.023 62.279 62.300 -0.074 0.000 0.830 132 V CB 0.671 32.452 31.823 -0.070 0.000 1.080 132 V HN 0.859 nan 8.190 nan 0.000 0.467 133 K N 3.730 124.127 120.400 -0.005 0.000 2.059 133 K HA -0.105 4.212 4.320 -0.004 0.000 0.212 133 K C 0.673 177.287 176.600 0.025 0.000 1.050 133 K CA 1.690 57.981 56.287 0.007 0.000 0.927 133 K CB 0.057 32.561 32.500 0.006 0.000 0.714 133 K HN 0.735 nan 8.250 nan 0.000 0.447 134 M N -2.939 116.685 119.600 0.039 0.000 2.660 134 M HA 0.397 4.874 4.480 -0.004 0.000 0.281 134 M C -1.235 175.107 176.300 0.070 0.000 1.131 134 M CA 0.029 55.361 55.300 0.053 0.000 0.858 134 M CB 2.071 34.693 32.600 0.036 0.000 1.732 134 M HN 0.263 nan 8.290 nan 0.000 0.516 135 G N 1.810 110.656 108.800 0.075 0.000 2.592 135 G HA2 0.011 3.968 3.960 -0.004 0.000 0.684 135 G HA3 0.011 3.968 3.960 -0.004 0.000 0.684 135 G C -1.802 173.162 174.900 0.107 0.000 1.291 135 G CA -0.370 44.775 45.100 0.074 0.000 0.891 135 G HN 0.962 nan 8.290 nan 0.000 0.544 136 D N -0.168 120.272 120.400 0.066 0.000 2.344 136 D HA 0.664 5.301 4.640 -0.004 0.000 0.244 136 D C 0.503 176.876 176.300 0.121 0.000 1.134 136 D CA 0.821 54.831 54.000 0.016 0.000 0.930 136 D CB 0.865 41.642 40.800 -0.038 0.000 1.175 136 D HN 0.701 nan 8.370 nan 0.000 0.437 137 F N -2.181 117.780 119.950 0.018 0.000 2.664 137 F HA 0.604 5.129 4.527 -0.004 0.000 0.317 137 F C -0.611 175.207 175.800 0.030 0.000 1.108 137 F CA -1.360 56.655 58.000 0.024 0.000 0.957 137 F CB 1.227 40.241 39.000 0.023 0.000 1.365 137 F HN -0.121 nan 8.300 nan 0.000 0.475 138 K N 1.989 122.543 120.400 0.258 0.000 2.183 138 K HA 0.462 4.779 4.320 -0.004 0.000 0.274 138 K C -0.769 175.972 176.600 0.236 0.000 1.009 138 K CA -0.794 55.577 56.287 0.139 0.000 0.888 138 K CB 1.265 33.840 32.500 0.124 0.000 1.078 138 K HN 0.508 nan 8.250 nan 0.000 0.459 139 M N 4.271 123.951 119.600 0.133 0.000 2.120 139 M HA 0.264 4.741 4.480 -0.004 0.000 0.354 139 M C -0.481 175.964 176.300 0.242 0.000 1.287 139 M CA -0.536 54.884 55.300 0.200 0.000 1.103 139 M CB 0.546 33.218 32.600 0.121 0.000 1.623 139 M HN 0.378 nan 8.290 nan 0.000 0.471 140 I N 2.815 123.512 120.570 0.212 0.000 2.331 140 I HA 0.152 4.319 4.170 -0.004 0.000 0.292 140 I C 0.433 176.565 176.117 0.025 0.000 0.998 140 I CA -0.678 60.702 61.300 0.132 0.000 1.267 140 I CB 0.888 38.939 38.000 0.086 0.000 1.386 140 I HN 0.495 nan 8.210 nan 0.000 0.476 141 D N 5.091 125.423 120.400 -0.113 0.000 2.349 141 D HA -0.019 4.618 4.640 -0.004 0.000 0.266 141 D C 1.438 177.617 176.300 -0.202 0.000 1.293 141 D CA 0.159 53.882 54.000 -0.463 0.000 0.926 141 D CB 1.020 41.636 40.800 -0.307 0.000 1.090 141 D HN 0.704 nan 8.370 nan 0.000 0.502 142 T N 1.303 115.751 114.554 -0.176 0.000 2.881 142 T HA -0.222 4.125 4.350 -0.004 0.000 0.270 142 T C 1.993 176.650 174.700 -0.070 0.000 1.068 142 T CA 0.714 62.766 62.100 -0.081 0.000 1.131 142 T CB -0.132 68.709 68.868 -0.045 0.000 0.871 142 T HN 0.481 nan 8.240 nan 0.000 0.479 143 M N 0.495 120.049 119.600 -0.077 0.000 2.086 143 M HA -0.047 4.430 4.480 -0.004 0.000 0.261 143 M C 1.929 178.191 176.300 -0.063 0.000 1.067 143 M CA 1.781 57.048 55.300 -0.056 0.000 1.116 143 M CB -0.235 32.351 32.600 -0.024 0.000 1.348 143 M HN 0.170 nan 8.290 nan 0.000 0.407 144 I N 0.489 121.030 120.570 -0.048 0.000 2.202 144 I HA -0.240 3.927 4.170 -0.004 0.000 0.242 144 I C 2.389 178.483 176.117 -0.038 0.000 1.091 144 I CA 1.412 62.702 61.300 -0.018 0.000 1.368 144 I CB -1.470 36.554 38.000 0.039 0.000 1.058 144 I HN 0.319 nan 8.210 nan 0.000 0.410 145 K N 1.548 121.926 120.400 -0.036 0.000 2.002 145 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 145 K C 1.493 178.058 176.600 -0.059 0.000 1.048 145 K CA 1.801 58.065 56.287 -0.038 0.000 0.930 145 K CB -0.178 32.305 32.500 -0.027 0.000 0.714 145 K HN 0.200 nan 8.250 nan 0.000 0.438 146 D N -1.550 118.815 120.400 -0.057 0.000 2.346 146 D HA 0.085 4.723 4.640 -0.004 0.000 0.206 146 D C 1.483 177.744 176.300 -0.066 0.000 1.001 146 D CA 0.989 54.954 54.000 -0.059 0.000 0.871 146 D CB 0.491 41.264 40.800 -0.044 0.000 0.943 146 D HN 0.441 nan 8.370 nan 0.000 0.518 147 G N -0.143 108.610 108.800 -0.078 0.000 2.641 147 G HA2 0.110 4.067 3.960 -0.004 0.000 0.207 147 G HA3 0.110 4.067 3.960 -0.004 0.000 0.207 147 G C 1.304 176.131 174.900 -0.121 0.000 1.137 147 G CA -0.054 44.989 45.100 -0.095 0.000 0.824 147 G HN 0.194 nan 8.290 nan 0.000 0.547 148 L N 0.680 121.811 121.223 -0.153 0.000 3.086 148 L HA 0.296 4.634 4.340 -0.004 0.000 0.274 148 L C 0.030 176.699 176.870 -0.334 0.000 1.184 148 L CA 0.082 54.753 54.840 -0.281 0.000 1.002 148 L CB 1.261 43.109 42.059 -0.352 0.000 1.383 148 L HN -0.071 nan 8.230 nan 0.000 0.582 149 T N 0.007 114.464 114.554 -0.162 0.000 2.767 149 T HA 0.164 4.512 4.350 -0.004 0.000 0.284 149 T C -0.510 174.146 174.700 -0.073 0.000 0.973 149 T CA -0.326 61.722 62.100 -0.086 0.000 0.996 149 T CB 1.867 70.714 68.868 -0.035 0.000 0.927 149 T HN -0.027 nan 8.240 nan 0.000 0.456 150 D N 1.985 122.375 120.400 -0.018 0.000 2.458 150 D HA 0.298 4.936 4.640 -0.004 0.000 0.243 150 D C 1.053 177.239 176.300 -0.190 0.000 1.146 150 D CA -0.110 53.867 54.000 -0.039 0.000 0.877 150 D CB 0.693 41.544 40.800 0.085 0.000 1.176 150 D HN 0.546 nan 8.370 nan 0.000 0.461 151 A N 3.279 125.852 122.820 -0.412 0.000 2.119 151 A HA -0.026 4.292 4.320 -0.004 0.000 0.216 151 A C 1.373 178.493 177.584 -0.772 0.000 1.152 151 A CA 0.663 52.318 52.037 -0.637 0.000 0.708 151 A CB -0.412 18.085 19.000 -0.838 0.000 0.805 151 A HN 0.627 nan 8.150 nan 0.000 0.460 152 F N -2.608 117.240 119.950 -0.170 0.000 2.317 152 F HA 0.126 4.649 4.527 -0.007 0.000 0.290 152 F C 1.793 177.245 175.800 -0.580 0.000 1.075 152 F CA 0.739 58.518 58.000 -0.368 0.000 1.380 152 F CB -0.543 38.214 39.000 -0.404 0.000 1.093 152 F HN 0.215 nan 8.300 nan 0.000 0.524 153 Y N -0.542 119.646 120.300 -0.188 0.000 2.481 153 Y HA 0.381 4.929 4.550 -0.003 0.000 0.258 153 Y C 2.037 177.642 175.900 -0.492 0.000 1.103 153 Y CA 0.246 58.062 58.100 -0.474 0.000 1.287 153 Y CB 0.064 37.933 38.460 -0.985 0.000 1.108 153 Y HN 0.159 nan 8.280 nan 0.000 0.529 154 G N -0.183 108.481 108.800 -0.227 0.000 2.179 154 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.260 154 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.260 154 G C -0.115 174.810 174.900 0.042 0.000 0.977 154 G CA 0.432 45.478 45.100 -0.090 0.000 0.641 154 G HN 0.389 nan 8.290 nan 0.000 0.533 155 Y N -0.309 120.055 120.300 0.106 0.000 2.568 155 Y HA 0.829 5.377 4.550 -0.003 0.000 0.327 155 Y C 0.464 176.413 175.900 0.082 0.000 1.163 155 Y CA -3.031 55.130 58.100 0.101 0.000 1.219 155 Y CB 0.313 38.828 38.460 0.090 0.000 1.308 155 Y HN 0.262 nan 8.280 nan 0.000 0.503 156 H N 2.324 121.536 119.070 0.236 0.000 2.679 156 H HA 0.111 4.665 4.556 -0.004 0.000 0.369 156 H C 1.085 176.374 175.328 -0.065 0.000 1.178 156 H CA 0.013 56.107 56.048 0.076 0.000 1.419 156 H CB 1.149 30.963 29.762 0.087 0.000 1.458 156 H HN 0.811 nan 8.280 nan 0.000 0.605 157 M N 2.928 122.452 119.600 -0.128 0.000 2.195 157 M HA -0.128 4.350 4.480 -0.004 0.000 0.260 157 M C 2.264 178.344 176.300 -0.366 0.000 1.066 157 M CA 1.541 56.818 55.300 -0.038 0.000 1.089 157 M CB -1.556 31.119 32.600 0.125 0.000 1.377 157 M HN 0.792 nan 8.290 nan 0.000 0.411 158 G N -1.046 107.417 108.800 -0.562 0.000 2.471 158 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.219 158 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.219 158 G C 1.557 175.734 174.900 -1.204 0.000 1.125 158 G CA 1.250 45.283 45.100 -1.778 0.000 0.775 158 G HN 0.417 nan 8.290 nan 0.000 0.548 159 T N 0.889 114.969 114.554 -0.791 0.000 2.857 159 T HA -0.115 4.233 4.350 -0.004 0.000 0.266 159 T C 2.853 177.200 174.700 -0.589 0.000 1.048 159 T CA 1.925 63.644 62.100 -0.635 0.000 1.139 159 T CB -0.412 67.957 68.868 -0.832 0.000 0.874 159 T HN 0.576 nan 8.240 nan 0.000 0.455 160 T N 1.027 115.315 114.554 -0.443 0.000 2.788 160 T HA -0.002 4.345 4.350 -0.004 0.000 0.268 160 T C 2.242 176.755 174.700 -0.312 0.000 1.044 160 T CA 1.179 63.124 62.100 -0.259 0.000 1.139 160 T CB -0.549 68.272 68.868 -0.079 0.000 0.867 160 T HN 0.293 nan 8.240 nan 0.000 0.454 161 A N 1.951 124.444 122.820 -0.545 0.000 1.908 161 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 161 A C 2.467 179.864 177.584 -0.313 0.000 1.181 161 A CA 1.605 53.328 52.037 -0.524 0.000 0.627 161 A CB -0.622 17.760 19.000 -1.029 0.000 0.818 161 A HN 0.528 nan 8.150 nan 0.000 0.445 162 E N 0.413 120.423 120.200 -0.317 0.000 2.077 162 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 162 E C 1.740 178.257 176.600 -0.138 0.000 0.989 162 E CA 1.194 57.484 56.400 -0.183 0.000 0.800 162 E CB -0.468 29.127 29.700 -0.176 0.000 0.746 162 E HN 0.583 nan 8.360 nan 0.000 0.452 163 N N 0.597 119.193 118.700 -0.174 0.000 2.104 163 N HA -0.131 4.606 4.740 -0.004 0.000 0.190 163 N C 2.006 177.503 175.510 -0.022 0.000 1.024 163 N CA 0.876 53.861 53.050 -0.108 0.000 0.853 163 N CB -0.435 37.974 38.487 -0.129 0.000 1.008 163 N HN 0.023 nan 8.380 nan 0.000 0.424 164 V N 1.240 121.145 119.914 -0.014 0.000 2.453 164 V HA -0.095 4.022 4.120 -0.004 0.000 0.247 164 V C 2.366 178.545 176.094 0.141 0.000 1.048 164 V CA 1.522 63.881 62.300 0.100 0.000 1.049 164 V CB -0.874 30.942 31.823 -0.011 0.000 0.672 164 V HN 0.281 nan 8.190 nan 0.000 0.457 165 A N -0.129 122.708 122.820 0.029 0.000 1.902 165 A HA -0.237 4.080 4.320 -0.004 0.000 0.217 165 A C 2.307 179.928 177.584 0.061 0.000 1.181 165 A CA 1.950 54.011 52.037 0.039 0.000 0.623 165 A CB -0.390 18.606 19.000 -0.008 0.000 0.818 165 A HN 0.526 nan 8.150 nan 0.000 0.443 166 K N -0.715 119.701 120.400 0.028 0.000 2.025 166 K HA -0.151 4.167 4.320 -0.004 0.000 0.207 166 K C 2.346 178.958 176.600 0.019 0.000 1.049 166 K CA 1.572 57.866 56.287 0.012 0.000 0.933 166 K CB -0.258 32.233 32.500 -0.016 0.000 0.714 166 K HN 0.587 nan 8.250 nan 0.000 0.438 167 Q N -0.725 119.098 119.800 0.038 0.000 2.135 167 Q HA -0.175 4.163 4.340 -0.004 0.000 0.204 167 Q C 1.263 177.187 176.000 -0.126 0.000 0.981 167 Q CA 1.457 57.241 55.803 -0.030 0.000 0.856 167 Q CB -0.012 28.725 28.738 -0.002 0.000 0.902 167 Q HN 0.421 nan 8.270 nan 0.000 0.425 168 W N 0.311 121.587 121.300 -0.040 0.000 3.278 168 W HA 0.180 4.836 4.660 -0.006 0.000 0.308 168 W C -0.136 176.367 176.519 -0.028 0.000 1.253 168 W CA -0.216 57.108 57.345 -0.035 0.000 1.759 168 W CB 0.442 29.879 29.460 -0.040 0.000 1.093 168 W HN 0.058 nan 8.180 nan 0.000 0.648 169 Q N 0.490 120.352 119.800 0.104 0.000 2.452 169 Q HA -0.210 4.128 4.340 -0.004 0.000 0.318 169 Q C -0.582 175.466 176.000 0.080 0.000 1.386 169 Q CA 0.493 56.333 55.803 0.061 0.000 0.872 169 Q CB -2.155 26.598 28.738 0.025 0.000 1.151 169 Q HN 0.325 nan 8.270 nan 0.000 0.417 170 L N 1.197 122.473 121.223 0.088 0.000 2.257 170 L HA 0.322 4.660 4.340 -0.004 0.000 0.290 170 L C 1.024 177.920 176.870 0.045 0.000 1.044 170 L CA -0.452 54.428 54.840 0.067 0.000 0.810 170 L CB 1.307 43.396 42.059 0.051 0.000 1.193 170 L HN 0.243 nan 8.230 nan 0.000 0.425 171 S N 2.054 117.780 115.700 0.043 0.000 2.593 171 S HA 0.148 4.615 4.470 -0.004 0.000 0.269 171 S C 1.038 175.661 174.600 0.039 0.000 1.334 171 S CA -0.613 57.609 58.200 0.038 0.000 1.015 171 S CB 1.494 64.716 63.200 0.038 0.000 0.912 171 S HN 0.698 nan 8.310 nan 0.000 0.541 172 R N 1.204 121.725 120.500 0.036 0.000 2.096 172 R HA -0.145 4.192 4.340 -0.004 0.000 0.240 172 R C 1.232 177.561 176.300 0.049 0.000 1.139 172 R CA 2.439 58.564 56.100 0.041 0.000 0.952 172 R CB -1.227 29.094 30.300 0.034 0.000 0.854 172 R HN 0.816 nan 8.270 nan 0.000 0.436 173 D N -0.071 120.356 120.400 0.045 0.000 2.097 173 D HA -0.171 4.467 4.640 -0.004 0.000 0.195 173 D C 1.714 178.052 176.300 0.064 0.000 0.989 173 D CA 1.598 55.627 54.000 0.049 0.000 0.827 173 D CB -0.295 40.529 40.800 0.040 0.000 0.966 173 D HN 0.506 nan 8.370 nan 0.000 0.456 174 E N 0.393 120.632 120.200 0.065 0.000 2.038 174 E HA -0.242 4.106 4.350 -0.004 0.000 0.195 174 E C 1.992 178.659 176.600 0.110 0.000 1.000 174 E CA 1.108 57.558 56.400 0.083 0.000 0.803 174 E CB 0.050 29.791 29.700 0.068 0.000 0.750 174 E HN 0.312 nan 8.360 nan 0.000 0.448 175 Q N 0.099 119.949 119.800 0.083 0.000 2.112 175 Q HA -0.205 4.133 4.340 -0.004 0.000 0.206 175 Q C 1.884 177.977 176.000 0.155 0.000 0.987 175 Q CA 1.689 57.551 55.803 0.099 0.000 0.858 175 Q CB -0.047 28.733 28.738 0.069 0.000 0.905 175 Q HN 0.342 nan 8.270 nan 0.000 0.420 176 D N 0.203 120.673 120.400 0.116 0.000 2.117 176 D HA -0.089 4.548 4.640 -0.004 0.000 0.198 176 D C 1.814 178.180 176.300 0.110 0.000 0.982 176 D CA 1.246 55.308 54.000 0.105 0.000 0.828 176 D CB -0.295 40.548 40.800 0.070 0.000 0.967 176 D HN 0.248 nan 8.370 nan 0.000 0.464 177 A N 0.635 123.521 122.820 0.109 0.000 1.892 177 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 177 A C 2.165 179.820 177.584 0.118 0.000 1.188 177 A CA 1.287 53.382 52.037 0.095 0.000 0.631 177 A CB -1.176 17.879 19.000 0.091 0.000 0.822 177 A HN 0.257 nan 8.150 nan 0.000 0.447 178 F N 0.867 120.832 119.950 0.026 0.000 2.095 178 F HA -0.163 4.362 4.527 -0.004 0.000 0.298 178 F C 2.593 178.406 175.800 0.021 0.000 1.104 178 F CA 1.559 59.574 58.000 0.025 0.000 1.232 178 F CB -0.461 38.558 39.000 0.033 0.000 0.987 178 F HN 0.269 nan 8.300 nan 0.000 0.475 179 A N -0.179 122.807 122.820 0.276 0.000 1.883 179 A HA -0.184 4.133 4.320 -0.004 0.000 0.217 179 A C 2.287 179.877 177.584 0.010 0.000 1.186 179 A CA 2.251 54.378 52.037 0.150 0.000 0.624 179 A CB -1.450 17.647 19.000 0.161 0.000 0.822 179 A HN 0.287 nan 8.150 nan 0.000 0.444 180 V N -0.148 119.770 119.914 0.007 0.000 2.343 180 V HA -0.254 3.864 4.120 -0.004 0.000 0.247 180 V C 3.040 179.092 176.094 -0.071 0.000 1.051 180 V CA 1.944 64.229 62.300 -0.026 0.000 1.036 180 V CB -1.329 30.489 31.823 -0.008 0.000 0.654 180 V HN 0.634 nan 8.190 nan 0.000 0.451 181 A N -0.650 122.105 122.820 -0.108 0.000 1.933 181 A HA -0.247 4.070 4.320 -0.004 0.000 0.218 181 A C 2.561 180.019 177.584 -0.209 0.000 1.175 181 A CA 2.254 54.192 52.037 -0.165 0.000 0.628 181 A CB -0.776 18.097 19.000 -0.213 0.000 0.814 181 A HN 0.482 nan 8.150 nan 0.000 0.444 182 S N -1.023 114.512 115.700 -0.274 0.000 2.356 182 S HA -0.200 4.267 4.470 -0.004 0.000 0.223 182 S C 2.222 176.753 174.600 -0.115 0.000 1.032 182 S CA 1.585 59.649 58.200 -0.227 0.000 1.005 182 S CB -0.377 62.691 63.200 -0.221 0.000 0.867 182 S HN 0.607 nan 8.310 nan 0.000 0.449 183 Q N 1.009 120.752 119.800 -0.094 0.000 2.050 183 Q HA -0.089 4.248 4.340 -0.004 0.000 0.202 183 Q C 1.981 177.929 176.000 -0.087 0.000 0.980 183 Q CA 1.623 57.379 55.803 -0.079 0.000 0.840 183 Q CB -0.819 27.875 28.738 -0.074 0.000 0.898 183 Q HN 0.708 nan 8.270 nan 0.000 0.424 184 N N 0.375 119.021 118.700 -0.090 0.000 2.188 184 N HA -0.108 4.630 4.740 -0.004 0.000 0.184 184 N C 1.757 177.211 175.510 -0.093 0.000 1.018 184 N CA 0.642 53.637 53.050 -0.092 0.000 0.858 184 N CB 0.059 38.499 38.487 -0.079 0.000 0.989 184 N HN 0.173 nan 8.380 nan 0.000 0.426 185 K N 0.838 121.184 120.400 -0.091 0.000 2.057 185 K HA -0.025 4.293 4.320 -0.004 0.000 0.206 185 K C 2.163 178.733 176.600 -0.051 0.000 1.050 185 K CA 1.134 57.372 56.287 -0.082 0.000 0.935 185 K CB -0.080 32.365 32.500 -0.091 0.000 0.715 185 K HN 0.132 nan 8.250 nan 0.000 0.439 186 A N 1.479 124.296 122.820 -0.005 0.000 1.930 186 A HA -0.213 4.104 4.320 -0.004 0.000 0.217 186 A C 2.060 179.680 177.584 0.059 0.000 1.175 186 A CA 1.553 53.659 52.037 0.115 0.000 0.627 186 A CB -0.417 18.660 19.000 0.128 0.000 0.815 186 A HN 0.413 nan 8.150 nan 0.000 0.443 187 E N 0.078 120.227 120.200 -0.085 0.000 2.058 187 E HA -0.169 4.179 4.350 -0.004 0.000 0.194 187 E C 2.141 178.642 176.600 -0.166 0.000 0.997 187 E CA 1.253 57.513 56.400 -0.233 0.000 0.801 187 E CB -0.296 29.195 29.700 -0.348 0.000 0.746 187 E HN 0.515 nan 8.360 nan 0.000 0.450 188 A N 1.286 124.028 122.820 -0.131 0.000 1.877 188 A HA -0.135 4.182 4.320 -0.004 0.000 0.216 188 A C 2.457 179.951 177.584 -0.150 0.000 1.186 188 A CA 2.100 54.065 52.037 -0.120 0.000 0.620 188 A CB -1.000 17.936 19.000 -0.106 0.000 0.822 188 A HN 0.449 nan 8.150 nan 0.000 0.443 189 A N -0.864 121.836 122.820 -0.201 0.000 1.908 189 A HA -0.261 4.056 4.320 -0.004 0.000 0.218 189 A C 2.230 179.558 177.584 -0.427 0.000 1.181 189 A CA 1.984 53.780 52.037 -0.401 0.000 0.627 189 A CB -0.663 17.953 19.000 -0.641 0.000 0.818 189 A HN 0.690 nan 8.150 nan 0.000 0.445 190 Q N -0.350 119.340 119.800 -0.184 0.000 2.050 190 Q HA -0.209 4.129 4.340 -0.004 0.000 0.202 190 Q C 2.043 178.044 176.000 0.002 0.000 0.980 190 Q CA 1.910 57.747 55.803 0.057 0.000 0.840 190 Q CB -0.142 28.744 28.738 0.247 0.000 0.898 190 Q HN 0.668 nan 8.270 nan 0.000 0.424 191 K N 0.028 120.409 120.400 -0.031 0.000 2.097 191 K HA -0.133 4.185 4.320 -0.004 0.000 0.206 191 K C 1.461 178.037 176.600 -0.039 0.000 1.049 191 K CA 1.341 57.618 56.287 -0.017 0.000 0.933 191 K CB 0.080 32.560 32.500 -0.033 0.000 0.717 191 K HN 0.244 nan 8.250 nan 0.000 0.442 192 D N -0.907 119.444 120.400 -0.081 0.000 2.347 192 D HA -0.002 4.635 4.640 -0.004 0.000 0.215 192 D C 0.978 177.224 176.300 -0.089 0.000 0.976 192 D CA 0.916 54.865 54.000 -0.085 0.000 0.884 192 D CB 0.569 41.303 40.800 -0.111 0.000 0.915 192 D HN 0.444 nan 8.370 nan 0.000 0.526 193 G N 0.801 109.543 108.800 -0.097 0.000 2.159 193 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.227 193 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.227 193 G C 1.179 176.005 174.900 -0.123 0.000 0.986 193 G CA 0.025 45.082 45.100 -0.073 0.000 0.651 193 G HN 0.302 nan 8.290 nan 0.000 0.523 194 R N -0.909 119.442 120.500 -0.249 0.000 2.237 194 R HA 0.128 4.465 4.340 -0.004 0.000 0.219 194 R C 1.478 177.598 176.300 -0.300 0.000 1.080 194 R CA 1.140 57.051 56.100 -0.315 0.000 0.995 194 R CB -0.222 29.816 30.300 -0.436 0.000 0.875 194 R HN 0.439 nan 8.270 nan 0.000 0.462 195 F N 0.294 120.221 119.950 -0.038 0.000 2.749 195 F HA 0.146 4.670 4.527 -0.004 0.000 0.300 195 F C 2.060 177.803 175.800 -0.095 0.000 1.103 195 F CA -0.056 57.911 58.000 -0.054 0.000 1.342 195 F CB -0.105 38.881 39.000 -0.024 0.000 1.098 195 F HN -0.153 nan 8.300 nan 0.000 0.586 196 K N 0.734 121.163 120.400 0.049 0.000 2.063 196 K HA -0.190 4.127 4.320 -0.004 0.000 0.208 196 K C 1.391 177.923 176.600 -0.112 0.000 1.048 196 K CA 1.956 58.236 56.287 -0.011 0.000 0.928 196 K CB -0.084 32.406 32.500 -0.017 0.000 0.713 196 K HN 0.065 nan 8.250 nan 0.000 0.442 197 D N 0.713 120.991 120.400 -0.204 0.000 2.097 197 D HA -0.191 4.446 4.640 -0.004 0.000 0.195 197 D C 1.919 177.736 176.300 -0.804 0.000 0.989 197 D CA 1.627 55.383 54.000 -0.405 0.000 0.827 197 D CB -0.155 40.410 40.800 -0.392 0.000 0.966 197 D HN 0.572 nan 8.370 nan 0.000 0.456 198 E N 0.602 120.290 120.200 -0.853 0.000 2.106 198 E HA -0.107 4.240 4.350 -0.004 0.000 0.192 198 E C 0.859 177.308 176.600 -0.253 0.000 0.984 198 E CA 0.402 56.339 56.400 -0.772 0.000 0.806 198 E CB -0.134 29.412 29.700 -0.257 0.000 0.750 198 E HN 0.220 nan 8.360 nan 0.000 0.458 199 I N 2.460 122.954 120.570 -0.127 0.000 2.496 199 I HA 0.039 4.206 4.170 -0.004 0.000 0.285 199 I C -0.146 175.958 176.117 -0.022 0.000 1.080 199 I CA -0.429 60.854 61.300 -0.029 0.000 1.404 199 I CB 1.566 39.578 38.000 0.020 0.000 1.403 199 I HN 0.003 nan 8.210 nan 0.000 0.539 200 V N 9.089 129.015 119.914 0.021 0.000 2.435 200 V HA 0.470 4.588 4.120 -0.004 0.000 0.290 200 V C -2.223 173.921 176.094 0.083 0.000 1.030 200 V CA -2.060 60.263 62.300 0.039 0.000 0.881 200 V CB 1.802 33.653 31.823 0.046 0.000 0.983 200 V HN 0.523 nan 8.190 nan 0.000 0.445 201 P HA 0.220 nan 4.420 nan 0.000 0.271 201 P C -1.373 176.013 177.300 0.144 0.000 1.218 201 P CA 0.149 63.315 63.100 0.109 0.000 0.780 201 P CB 0.269 32.003 31.700 0.057 0.000 0.901 202 F N 3.251 123.246 119.950 0.075 0.000 2.467 202 F HA 0.491 5.016 4.527 -0.004 0.000 0.336 202 F C -0.506 175.344 175.800 0.083 0.000 1.123 202 F CA -0.945 57.089 58.000 0.055 0.000 0.964 202 F CB 0.760 39.779 39.000 0.032 0.000 1.136 202 F HN 0.123 nan 8.300 nan 0.000 0.447 203 I N 7.334 127.470 120.570 -0.724 0.000 2.297 203 I HA 0.217 4.384 4.170 -0.004 0.000 0.291 203 I C -0.691 175.132 176.117 -0.490 0.000 1.033 203 I CA -0.811 60.232 61.300 -0.428 0.000 1.253 203 I CB 1.082 38.893 38.000 -0.315 0.000 1.396 203 I HN 0.234 nan 8.210 nan 0.000 0.476 204 V N 7.771 127.662 119.914 -0.037 0.000 2.408 204 V HA 0.148 4.265 4.120 -0.004 0.000 0.267 204 V C 0.552 176.667 176.094 0.034 0.000 1.047 204 V CA -0.712 61.673 62.300 0.142 0.000 0.937 204 V CB 0.548 32.547 31.823 0.293 0.000 0.999 204 V HN 0.570 nan 8.190 nan 0.000 0.472 205 K N 3.949 124.355 120.400 0.010 0.000 2.276 205 K HA 0.568 4.885 4.320 -0.004 0.000 0.283 205 K C 0.306 176.917 176.600 0.019 0.000 1.044 205 K CA -0.017 56.266 56.287 -0.007 0.000 0.944 205 K CB 1.755 34.241 32.500 -0.022 0.000 1.012 205 K HN 0.845 nan 8.250 nan 0.000 0.472 206 G N 1.785 110.591 108.800 0.010 0.000 2.620 206 G HA2 0.209 4.167 3.960 -0.004 0.000 0.301 206 G HA3 0.209 4.167 3.960 -0.004 0.000 0.301 206 G C 0.855 175.759 174.900 0.006 0.000 1.347 206 G CA -0.777 44.331 45.100 0.013 0.000 0.971 206 G HN 0.500 nan 8.290 nan 0.000 0.488 207 R N 1.308 121.812 120.500 0.006 0.000 2.136 207 R HA -0.151 4.187 4.340 -0.004 0.000 0.242 207 R C 0.428 176.729 176.300 0.001 0.000 1.131 207 R CA 1.193 57.295 56.100 0.003 0.000 0.937 207 R CB -0.456 29.847 30.300 0.004 0.000 0.863 207 R HN 0.432 nan 8.270 nan 0.000 0.435 208 K N 0.904 121.305 120.400 0.002 0.000 3.109 208 K HA 0.320 4.637 4.320 -0.004 0.000 0.214 208 K C -0.534 176.066 176.600 -0.000 0.000 1.196 208 K CA 0.299 56.586 56.287 -0.000 0.000 1.115 208 K CB 1.105 33.605 32.500 -0.000 0.000 1.103 208 K HN 0.579 nan 8.250 nan 0.000 0.467 209 G N 1.501 110.300 108.800 -0.001 0.000 2.873 209 G HA2 -0.099 3.858 3.960 -0.004 0.000 0.507 209 G HA3 -0.099 3.858 3.960 -0.004 0.000 0.507 209 G C -1.492 173.408 174.900 -0.000 0.000 1.440 209 G CA -1.126 43.972 45.100 -0.002 0.000 1.016 209 G HN 0.097 nan 8.290 nan 0.000 0.615 210 D N 0.483 120.879 120.400 -0.007 0.000 2.341 210 D HA 0.602 5.239 4.640 -0.004 0.000 0.245 210 D C 0.602 176.900 176.300 -0.002 0.000 1.106 210 D CA 0.402 54.396 54.000 -0.011 0.000 0.905 210 D CB 1.553 42.336 40.800 -0.030 0.000 1.202 210 D HN 0.437 nan 8.370 nan 0.000 0.426 211 I N 1.001 121.578 120.570 0.011 0.000 2.466 211 I HA 0.144 4.311 4.170 -0.004 0.000 0.289 211 I C -0.078 176.060 176.117 0.036 0.000 1.026 211 I CA -0.527 60.787 61.300 0.024 0.000 1.078 211 I CB 2.103 40.126 38.000 0.038 0.000 1.249 211 I HN 0.034 nan 8.210 nan 0.000 0.429 212 T N 5.554 120.125 114.554 0.028 0.000 2.771 212 T HA 0.400 4.747 4.350 -0.004 0.000 0.291 212 T C -0.178 174.569 174.700 0.080 0.000 0.954 212 T CA -0.398 61.729 62.100 0.044 0.000 1.045 212 T CB 1.247 70.126 68.868 0.018 0.000 0.917 212 T HN 0.172 nan 8.240 nan 0.000 0.484 213 V N 4.615 124.624 119.914 0.158 0.000 2.328 213 V HA 0.338 4.455 4.120 -0.004 0.000 0.278 213 V C 0.183 176.376 176.094 0.165 0.000 1.021 213 V CA -0.703 61.686 62.300 0.149 0.000 0.838 213 V CB 1.223 33.160 31.823 0.191 0.000 0.999 213 V HN 1.021 nan 8.190 nan 0.000 0.447 214 D N 2.738 123.194 120.400 0.093 0.000 2.582 214 D HA 0.395 5.032 4.640 -0.004 0.000 0.246 214 D C 0.070 176.410 176.300 0.068 0.000 1.334 214 D CA 0.072 54.125 54.000 0.088 0.000 0.805 214 D CB 0.976 41.817 40.800 0.068 0.000 1.087 214 D HN 0.532 nan 8.370 nan 0.000 0.499 215 A N 0.226 123.074 122.820 0.047 0.000 2.393 215 A HA 0.459 4.776 4.320 -0.004 0.000 0.306 215 A C -0.742 176.846 177.584 0.008 0.000 1.050 215 A CA -0.788 51.275 52.037 0.043 0.000 0.724 215 A CB 1.104 20.133 19.000 0.047 0.000 1.248 215 A HN -0.000 nan 8.150 nan 0.000 0.424 216 D N 2.577 122.978 120.400 0.000 0.000 2.402 216 D HA 0.004 4.641 4.640 -0.004 0.000 0.268 216 D C 1.050 177.361 176.300 0.018 0.000 1.294 216 D CA 0.717 54.700 54.000 -0.029 0.000 0.945 216 D CB 0.705 41.434 40.800 -0.117 0.000 1.112 216 D HN 0.766 nan 8.370 nan 0.000 0.517 217 E N 1.605 121.805 120.200 0.001 0.000 2.489 217 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 217 E C 1.157 177.815 176.600 0.097 0.000 1.057 217 E CA 0.069 56.478 56.400 0.015 0.000 0.866 217 E CB -0.028 29.642 29.700 -0.050 0.000 0.916 217 E HN 0.448 nan 8.360 nan 0.000 0.500 218 Y N 1.698 121.987 120.300 -0.018 0.000 2.517 218 Y HA 0.248 4.796 4.550 -0.004 0.000 0.281 218 Y C 0.539 176.459 175.900 0.034 0.000 1.125 218 Y CA -0.631 57.472 58.100 0.005 0.000 1.283 218 Y CB 0.330 38.792 38.460 0.002 0.000 1.042 218 Y HN -0.108 nan 8.280 nan 0.000 0.547 219 I N 2.793 123.379 120.570 0.027 0.000 2.598 219 I HA 0.006 4.173 4.170 -0.004 0.000 0.284 219 I C 0.141 176.296 176.117 0.063 0.000 1.140 219 I CA 0.423 61.723 61.300 0.001 0.000 1.420 219 I CB 0.428 38.478 38.000 0.083 0.000 1.387 219 I HN -0.026 nan 8.210 nan 0.000 0.553 220 R N 5.216 125.702 120.500 -0.023 0.000 2.254 220 R HA 0.359 4.697 4.340 -0.004 0.000 0.318 220 R C -0.844 175.532 176.300 0.127 0.000 1.031 220 R CA -0.840 55.275 56.100 0.024 0.000 0.905 220 R CB 0.620 30.873 30.300 -0.077 0.000 1.050 220 R HN 0.458 nan 8.270 nan 0.000 0.456 221 H N 0.489 119.531 119.070 -0.047 0.000 2.527 221 H HA 0.228 4.781 4.556 -0.005 0.000 0.321 221 H C 1.146 176.456 175.328 -0.030 0.000 1.087 221 H CA 0.153 56.183 56.048 -0.030 0.000 1.337 221 H CB 1.583 31.333 29.762 -0.020 0.000 1.440 221 H HN 0.918 nan 8.280 nan 0.000 0.490 222 G N 1.803 110.627 108.800 0.041 0.000 2.221 222 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.265 222 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.265 222 G C 0.422 175.323 174.900 0.002 0.000 1.041 222 G CA 0.082 45.192 45.100 0.016 0.000 0.807 222 G HN 0.915 nan 8.290 nan 0.000 0.502 223 A N 0.221 123.034 122.820 -0.012 0.000 2.511 223 A HA 0.641 4.959 4.320 -0.004 0.000 0.242 223 A C 1.025 178.601 177.584 -0.014 0.000 1.069 223 A CA 1.274 53.301 52.037 -0.016 0.000 0.763 223 A CB 0.241 19.222 19.000 -0.032 0.000 1.001 223 A HN 1.927 nan 8.150 nan 0.000 0.498 224 T N 0.677 115.227 114.554 -0.007 0.000 2.918 224 T HA 0.451 4.798 4.350 -0.004 0.000 0.286 224 T C 0.950 175.650 174.700 0.001 0.000 1.026 224 T CA -0.276 61.822 62.100 -0.003 0.000 1.031 224 T CB 1.129 69.996 68.868 -0.001 0.000 1.046 224 T HN 0.783 nan 8.240 nan 0.000 0.479 225 L N 0.848 122.073 121.223 0.004 0.000 2.083 225 L HA -0.028 4.310 4.340 -0.004 0.000 0.209 225 L C 1.950 178.828 176.870 0.013 0.000 1.083 225 L CA 1.863 56.710 54.840 0.011 0.000 0.752 225 L CB -0.521 41.546 42.059 0.012 0.000 0.899 225 L HN 0.706 nan 8.230 nan 0.000 0.433 226 D N -0.267 120.139 120.400 0.009 0.000 2.117 226 D HA -0.191 4.446 4.640 -0.004 0.000 0.197 226 D C 2.407 178.713 176.300 0.008 0.000 0.987 226 D CA 1.738 55.743 54.000 0.009 0.000 0.829 226 D CB -0.067 40.737 40.800 0.006 0.000 0.961 226 D HN 0.609 nan 8.370 nan 0.000 0.460 227 S N 0.470 116.174 115.700 0.007 0.000 2.368 227 S HA -0.207 4.260 4.470 -0.004 0.000 0.225 227 S C 2.077 176.682 174.600 0.009 0.000 1.030 227 S CA 1.007 59.210 58.200 0.006 0.000 0.999 227 S CB -0.296 62.905 63.200 0.002 0.000 0.844 227 S HN 0.029 nan 8.310 nan 0.000 0.459 228 M N 2.489 122.097 119.600 0.013 0.000 2.080 228 M HA 0.136 4.613 4.480 -0.004 0.000 0.260 228 M C 2.330 178.645 176.300 0.025 0.000 1.068 228 M CA 1.675 56.989 55.300 0.023 0.000 1.109 228 M CB -1.003 31.615 32.600 0.030 0.000 1.342 228 M HN 0.480 nan 8.290 nan 0.000 0.405 229 A N -1.020 121.813 122.820 0.022 0.000 2.019 229 A HA -0.134 4.183 4.320 -0.004 0.000 0.219 229 A C 2.113 179.706 177.584 0.015 0.000 1.164 229 A CA 1.379 53.429 52.037 0.021 0.000 0.644 229 A CB -0.573 18.438 19.000 0.018 0.000 0.805 229 A HN 0.361 nan 8.150 nan 0.000 0.449 230 K N -0.437 119.970 120.400 0.011 0.000 2.459 230 K HA 0.206 4.523 4.320 -0.004 0.000 0.193 230 K C 0.241 176.844 176.600 0.005 0.000 1.030 230 K CA 0.002 56.293 56.287 0.007 0.000 1.026 230 K CB -0.296 32.207 32.500 0.005 0.000 0.809 230 K HN 0.488 nan 8.250 nan 0.000 0.504 231 L N 1.656 122.883 121.223 0.007 0.000 2.452 231 L HA 0.110 4.447 4.340 -0.004 0.000 0.267 231 L C 0.538 177.405 176.870 -0.004 0.000 1.188 231 L CA -0.187 54.654 54.840 0.001 0.000 0.821 231 L CB 0.347 42.411 42.059 0.007 0.000 1.102 231 L HN -0.115 nan 8.230 nan 0.000 0.470 232 R N 2.091 122.580 120.500 -0.018 0.000 2.410 232 R HA 0.291 4.629 4.340 -0.004 0.000 0.288 232 R C -2.268 174.006 176.300 -0.043 0.000 1.051 232 R CA -1.487 54.597 56.100 -0.027 0.000 1.021 232 R CB 0.407 30.686 30.300 -0.035 0.000 1.032 232 R HN 0.324 nan 8.270 nan 0.000 0.481 233 P HA -0.079 nan 4.420 nan 0.000 0.262 233 P C -0.510 176.707 177.300 -0.138 0.000 1.182 233 P CA 0.451 63.523 63.100 -0.048 0.000 0.761 233 P CB 0.866 32.556 31.700 -0.015 0.000 0.795 234 A N 1.974 124.627 122.820 -0.278 0.000 2.195 234 A HA 0.140 4.457 4.320 -0.004 0.000 0.210 234 A C 0.871 177.920 177.584 -0.891 0.000 1.165 234 A CA 0.736 52.400 52.037 -0.622 0.000 0.806 234 A CB -0.595 17.881 19.000 -0.874 0.000 0.847 234 A HN 0.497 nan 8.150 nan 0.000 0.482 235 F N -1.182 118.724 119.950 -0.073 0.000 2.819 235 F HA 0.319 4.844 4.527 -0.003 0.000 0.325 235 F C 0.203 175.959 175.800 -0.074 0.000 1.041 235 F CA -0.591 57.355 58.000 -0.091 0.000 1.184 235 F CB 0.809 39.729 39.000 -0.133 0.000 1.019 235 F HN 0.050 nan 8.300 nan 0.000 0.590 236 D N 0.056 120.505 120.400 0.082 0.000 2.964 236 D HA 0.210 4.847 4.640 -0.004 0.000 0.234 236 D C 0.362 176.667 176.300 0.009 0.000 1.223 236 D CA -0.139 53.882 54.000 0.034 0.000 0.889 236 D CB 2.063 42.875 40.800 0.020 0.000 1.609 236 D HN -0.279 nan 8.370 nan 0.000 0.523 237 K N 1.133 121.535 120.400 0.003 0.000 2.288 237 K HA -0.020 4.297 4.320 -0.004 0.000 0.201 237 K C 0.823 177.422 176.600 -0.002 0.000 1.048 237 K CA 0.980 57.264 56.287 -0.004 0.000 0.956 237 K CB 0.141 32.640 32.500 -0.002 0.000 0.746 237 K HN 0.544 nan 8.250 nan 0.000 0.461 238 E N -0.278 119.923 120.200 0.001 0.000 2.585 238 E HA 0.229 4.576 4.350 -0.004 0.000 0.206 238 E C 0.642 177.244 176.600 0.003 0.000 1.007 238 E CA -0.266 56.135 56.400 0.002 0.000 1.028 238 E CB 0.515 30.216 29.700 0.001 0.000 1.087 238 E HN 0.078 nan 8.360 nan 0.000 0.455 239 G N 0.541 109.345 108.800 0.007 0.000 2.510 239 G HA2 0.164 4.121 3.960 -0.004 0.000 0.280 239 G HA3 0.164 4.121 3.960 -0.004 0.000 0.280 239 G C 0.419 175.330 174.900 0.019 0.000 1.386 239 G CA 0.201 45.309 45.100 0.013 0.000 1.047 239 G HN 0.091 nan 8.290 nan 0.000 0.527 240 T N -2.082 112.490 114.554 0.030 0.000 2.966 240 T HA 0.189 4.536 4.350 -0.004 0.000 0.254 240 T C 0.323 175.062 174.700 0.064 0.000 0.961 240 T CA 0.000 62.123 62.100 0.038 0.000 0.915 240 T CB 0.104 68.990 68.868 0.029 0.000 1.186 240 T HN 0.195 nan 8.240 nan 0.000 0.505 241 V N 4.005 123.976 119.914 0.095 0.000 2.461 241 V HA 0.555 4.673 4.120 -0.004 0.000 0.275 241 V C 0.708 176.911 176.094 0.182 0.000 1.047 241 V CA -0.202 62.202 62.300 0.173 0.000 0.955 241 V CB 0.788 32.729 31.823 0.196 0.000 0.988 241 V HN 0.658 nan 8.190 nan 0.000 0.471 242 T N 1.666 116.317 114.554 0.161 0.000 2.858 242 T HA 0.683 5.031 4.350 -0.004 0.000 0.285 242 T C 1.024 175.787 174.700 0.104 0.000 1.052 242 T CA -0.067 62.073 62.100 0.065 0.000 1.009 242 T CB 1.977 70.872 68.868 0.045 0.000 1.241 242 T HN 0.594 nan 8.240 nan 0.000 0.542 243 A N 0.063 122.900 122.820 0.029 0.000 2.015 243 A HA 0.246 4.564 4.320 -0.004 0.000 0.219 243 A C 2.243 179.888 177.584 0.102 0.000 1.163 243 A CA 1.731 53.806 52.037 0.064 0.000 0.646 243 A CB -1.521 17.493 19.000 0.023 0.000 0.806 243 A HN 1.114 nan 8.150 nan 0.000 0.448 244 G N 0.786 109.634 108.800 0.080 0.000 2.403 244 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.216 244 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.216 244 G C 1.044 176.008 174.900 0.106 0.000 1.154 244 G CA 1.050 46.194 45.100 0.074 0.000 0.784 244 G HN 0.761 nan 8.290 nan 0.000 0.538 245 N N 0.146 118.933 118.700 0.145 0.000 2.214 245 N HA 0.474 5.211 4.740 -0.004 0.000 0.214 245 N C 0.254 175.908 175.510 0.239 0.000 1.132 245 N CA 0.188 53.346 53.050 0.181 0.000 0.856 245 N CB 0.450 39.035 38.487 0.164 0.000 1.020 245 N HN 0.297 nan 8.380 nan 0.000 0.509 246 A N -0.741 122.225 122.820 0.243 0.000 2.322 246 A HA 0.715 5.032 4.320 -0.004 0.000 0.327 246 A C 0.165 177.791 177.584 0.070 0.000 1.134 246 A CA -0.664 51.501 52.037 0.213 0.000 0.831 246 A CB 1.112 20.359 19.000 0.412 0.000 1.288 246 A HN 0.199 nan 8.150 nan 0.000 0.472 247 S N -0.960 114.669 115.700 -0.119 0.000 2.641 247 S HA 0.596 5.063 4.470 -0.004 0.000 0.261 247 S C 0.718 175.359 174.600 0.068 0.000 1.257 247 S CA 0.223 58.428 58.200 0.007 0.000 0.983 247 S CB 0.582 63.740 63.200 -0.069 0.000 0.990 247 S HN 1.314 nan 8.310 nan 0.000 0.572 248 G N -0.283 108.552 108.800 0.058 0.000 2.795 248 G HA2 0.614 4.571 3.960 -0.004 0.000 0.267 248 G HA3 0.614 4.571 3.960 -0.004 0.000 0.267 248 G C -1.455 173.298 174.900 -0.244 0.000 1.362 248 G CA -0.848 44.176 45.100 -0.127 0.000 1.048 248 G HN 0.683 nan 8.290 nan 0.000 0.547 249 L N 0.769 121.776 121.223 -0.360 0.000 2.287 249 L HA 0.484 4.821 4.340 -0.004 0.000 0.287 249 L C -0.698 176.021 176.870 -0.252 0.000 1.022 249 L CA -0.618 53.983 54.840 -0.398 0.000 0.814 249 L CB 1.438 42.987 42.059 -0.849 0.000 1.217 249 L HN 0.431 nan 8.230 nan 0.000 0.420 250 N N 1.080 119.692 118.700 -0.145 0.000 2.525 250 N HA 0.519 5.256 4.740 -0.004 0.000 0.270 250 N C -1.787 173.732 175.510 0.016 0.000 1.321 250 N CA -0.921 52.085 53.050 -0.074 0.000 0.797 250 N CB 2.025 40.421 38.487 -0.151 0.000 1.529 250 N HN 0.392 nan 8.380 nan 0.000 0.491 251 D N -0.282 120.160 120.400 0.069 0.000 2.350 251 D HA 0.753 5.391 4.640 -0.004 0.000 0.245 251 D C -0.120 176.247 176.300 0.112 0.000 1.036 251 D CA -0.307 53.751 54.000 0.096 0.000 0.848 251 D CB 1.916 42.833 40.800 0.195 0.000 1.307 251 D HN 0.643 nan 8.370 nan 0.000 0.469 252 G N -0.740 108.054 108.800 -0.010 0.000 2.328 252 G HA2 0.616 4.574 3.960 -0.004 0.000 0.295 252 G HA3 0.616 4.574 3.960 -0.004 0.000 0.295 252 G C -1.945 172.882 174.900 -0.121 0.000 1.413 252 G CA -0.310 44.756 45.100 -0.056 0.000 0.817 252 G HN 0.606 nan 8.290 nan 0.000 0.546 253 A N -1.157 121.584 122.820 -0.131 0.000 2.527 253 A HA 1.148 5.465 4.320 -0.004 0.000 0.293 253 A C -0.289 177.263 177.584 -0.054 0.000 1.117 253 A CA 0.084 52.059 52.037 -0.104 0.000 0.723 253 A CB 1.733 20.650 19.000 -0.139 0.000 1.313 253 A HN 2.625 nan 8.150 nan 0.000 0.411 254 A N -0.502 122.295 122.820 -0.037 0.000 2.577 254 A HA 0.932 5.250 4.320 -0.004 0.000 0.297 254 A C -0.585 176.992 177.584 -0.012 0.000 1.060 254 A CA 0.243 52.276 52.037 -0.008 0.000 0.697 254 A CB 0.824 19.829 19.000 0.008 0.000 1.281 254 A HN 2.677 nan 8.150 nan 0.000 0.402 255 A N 0.234 123.059 122.820 0.007 0.000 2.602 255 A HA 1.056 5.373 4.320 -0.004 0.000 0.290 255 A C -0.558 177.033 177.584 0.012 0.000 1.114 255 A CA -0.070 51.962 52.037 -0.008 0.000 0.683 255 A CB 1.097 20.084 19.000 -0.021 0.000 1.281 255 A HN 2.647 nan 8.150 nan 0.000 0.416 256 A N -0.023 122.790 122.820 -0.012 0.000 2.393 256 A HA 0.716 5.033 4.320 -0.004 0.000 0.306 256 A C -1.241 176.331 177.584 -0.021 0.000 1.050 256 A CA -0.366 51.664 52.037 -0.011 0.000 0.724 256 A CB 1.159 20.143 19.000 -0.026 0.000 1.248 256 A HN 1.551 nan 8.150 nan 0.000 0.424 257 L N 2.888 124.105 121.223 -0.011 0.000 2.275 257 L HA 0.675 5.013 4.340 -0.004 0.000 0.288 257 L C -1.157 175.703 176.870 -0.018 0.000 1.046 257 L CA -0.471 54.361 54.840 -0.013 0.000 0.805 257 L CB 0.709 42.768 42.059 -0.001 0.000 1.193 257 L HN 0.677 nan 8.230 nan 0.000 0.426 258 L N 6.277 127.486 121.223 -0.022 0.000 2.330 258 L HA 0.732 5.069 4.340 -0.004 0.000 0.271 258 L C -0.131 176.732 176.870 -0.011 0.000 1.013 258 L CA -0.625 54.203 54.840 -0.020 0.000 0.816 258 L CB 1.818 43.859 42.059 -0.030 0.000 1.287 258 L HN 0.734 nan 8.230 nan 0.000 0.435 259 M N -0.268 119.328 119.600 -0.007 0.000 2.949 259 M HA 0.468 4.945 4.480 -0.004 0.000 0.270 259 M C -0.727 175.575 176.300 0.003 0.000 1.221 259 M CA -0.801 54.499 55.300 -0.000 0.000 0.818 259 M CB 2.010 34.611 32.600 0.002 0.000 1.635 259 M HN 0.477 nan 8.290 nan 0.000 0.492 260 S N -0.309 115.395 115.700 0.007 0.000 2.579 260 S HA 0.110 4.578 4.470 -0.004 0.000 0.275 260 S C 0.688 175.294 174.600 0.010 0.000 1.345 260 S CA 0.465 58.671 58.200 0.009 0.000 1.031 260 S CB 1.191 64.398 63.200 0.011 0.000 0.892 260 S HN 0.958 nan 8.310 nan 0.000 0.529 261 E N 2.099 122.306 120.200 0.012 0.000 2.097 261 E HA -0.220 4.127 4.350 -0.004 0.000 0.196 261 E C 2.096 178.703 176.600 0.012 0.000 1.000 261 E CA 1.436 57.844 56.400 0.013 0.000 0.804 261 E CB -0.574 29.137 29.700 0.017 0.000 0.740 261 E HN 0.892 nan 8.360 nan 0.000 0.454 262 A N 0.610 123.437 122.820 0.012 0.000 1.969 262 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 262 A C 1.983 179.573 177.584 0.010 0.000 1.169 262 A CA 1.554 53.597 52.037 0.011 0.000 0.635 262 A CB -0.428 18.579 19.000 0.012 0.000 0.810 262 A HN 0.416 nan 8.150 nan 0.000 0.445 263 E N -0.066 120.140 120.200 0.009 0.000 2.107 263 E HA -0.007 4.340 4.350 -0.004 0.000 0.191 263 E C 2.032 178.636 176.600 0.008 0.000 0.982 263 E CA 0.916 57.321 56.400 0.008 0.000 0.809 263 E CB -0.259 29.446 29.700 0.008 0.000 0.756 263 E HN 0.497 nan 8.360 nan 0.000 0.459 264 A N 0.383 123.208 122.820 0.007 0.000 1.933 264 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 264 A C 2.335 179.923 177.584 0.008 0.000 1.175 264 A CA 1.796 53.837 52.037 0.007 0.000 0.628 264 A CB -0.860 18.143 19.000 0.005 0.000 0.814 264 A HN 0.334 nan 8.150 nan 0.000 0.444 265 S N -0.719 114.986 115.700 0.008 0.000 2.355 265 S HA -0.185 4.282 4.470 -0.004 0.000 0.222 265 S C 2.171 176.776 174.600 0.008 0.000 1.031 265 S CA 1.371 59.576 58.200 0.009 0.000 0.993 265 S CB -0.355 62.850 63.200 0.010 0.000 0.859 265 S HN 0.602 nan 8.310 nan 0.000 0.453 266 R N 0.362 120.867 120.500 0.008 0.000 2.140 266 R HA -0.091 4.247 4.340 -0.004 0.000 0.250 266 R C 2.368 178.673 176.300 0.008 0.000 1.150 266 R CA 1.988 58.093 56.100 0.008 0.000 0.966 266 R CB -0.271 30.034 30.300 0.008 0.000 0.869 266 R HN 0.414 nan 8.270 nan 0.000 0.445 267 R N -0.869 119.636 120.500 0.008 0.000 2.310 267 R HA 0.092 4.429 4.340 -0.004 0.000 0.202 267 R C 0.952 177.257 176.300 0.009 0.000 0.933 267 R CA 0.515 56.620 56.100 0.008 0.000 1.054 267 R CB 0.548 30.853 30.300 0.008 0.000 0.985 267 R HN 0.414 nan 8.270 nan 0.000 0.489 268 G N 1.717 110.522 108.800 0.008 0.000 2.176 268 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.252 268 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.252 268 G C 0.074 174.980 174.900 0.009 0.000 1.024 268 G CA -0.142 44.963 45.100 0.009 0.000 0.755 268 G HN 0.253 nan 8.290 nan 0.000 0.507 269 I N 0.239 120.814 120.570 0.009 0.000 2.395 269 I HA 0.270 4.437 4.170 -0.004 0.000 0.289 269 I C 0.610 176.731 176.117 0.007 0.000 1.023 269 I CA -0.711 60.594 61.300 0.009 0.000 1.350 269 I CB 1.494 39.498 38.000 0.008 0.000 1.409 269 I HN 0.058 nan 8.210 nan 0.000 0.507 270 Q N 9.192 128.996 119.800 0.007 0.000 2.406 270 Q HA 0.366 4.703 4.340 -0.004 0.000 0.242 270 Q C -2.457 173.540 176.000 -0.006 0.000 1.036 270 Q CA -1.946 53.858 55.803 0.003 0.000 0.904 270 Q CB 0.585 29.326 28.738 0.006 0.000 1.244 270 Q HN 0.242 nan 8.270 nan 0.000 0.478 271 P HA 0.071 nan 4.420 nan 0.000 0.276 271 P C 0.143 177.417 177.300 -0.044 0.000 1.252 271 P CA -0.612 62.474 63.100 -0.023 0.000 0.802 271 P CB 0.792 32.483 31.700 -0.015 0.000 1.035 272 L N -0.107 121.069 121.223 -0.079 0.000 2.376 272 L HA 0.240 4.577 4.340 -0.004 0.000 0.219 272 L C 1.189 178.007 176.870 -0.086 0.000 1.133 272 L CA 1.295 56.056 54.840 -0.132 0.000 0.816 272 L CB -1.571 40.345 42.059 -0.239 0.000 0.933 272 L HN 0.708 nan 8.230 nan 0.000 0.449 273 G N -1.266 107.507 108.800 -0.045 0.000 2.377 273 G HA2 0.287 4.245 3.960 -0.004 0.000 0.297 273 G HA3 0.287 4.245 3.960 -0.004 0.000 0.297 273 G C -1.288 173.617 174.900 0.009 0.000 1.547 273 G CA -0.946 44.149 45.100 -0.009 0.000 0.833 273 G HN -0.046 nan 8.290 nan 0.000 0.583 274 R N 0.536 121.058 120.500 0.037 0.000 2.346 274 R HA 0.625 4.963 4.340 -0.004 0.000 0.311 274 R C -0.120 176.211 176.300 0.052 0.000 0.983 274 R CA -0.821 55.304 56.100 0.043 0.000 0.880 274 R CB 0.768 31.102 30.300 0.057 0.000 1.100 274 R HN 0.410 nan 8.270 nan 0.000 0.453 275 I N 6.452 127.043 120.570 0.035 0.000 2.421 275 I HA -0.021 4.146 4.170 -0.004 0.000 0.291 275 I C 1.485 177.619 176.117 0.027 0.000 1.089 275 I CA -0.214 61.108 61.300 0.036 0.000 1.354 275 I CB 1.319 39.337 38.000 0.030 0.000 1.413 275 I HN 0.627 nan 8.210 nan 0.000 0.513 276 V N 2.555 122.462 119.914 -0.012 0.000 2.825 276 V HA 0.186 4.303 4.120 -0.004 0.000 0.246 276 V C 0.740 176.753 176.094 -0.134 0.000 1.068 276 V CA 1.027 63.271 62.300 -0.094 0.000 1.088 276 V CB -0.133 31.560 31.823 -0.217 0.000 0.733 276 V HN 0.768 nan 8.190 nan 0.000 0.468 277 S N -0.904 114.734 115.700 -0.104 0.000 2.636 277 S HA 0.643 5.110 4.470 -0.004 0.000 0.266 277 S C -1.565 173.099 174.600 0.106 0.000 1.147 277 S CA -0.265 57.901 58.200 -0.057 0.000 0.815 277 S CB 1.595 64.661 63.200 -0.223 0.000 1.119 277 S HN 1.412 nan 8.310 nan 0.000 0.470 278 W N 0.172 121.427 121.300 -0.074 0.000 3.066 278 W HA 0.828 5.483 4.660 -0.008 0.000 0.330 278 W C -1.821 174.683 176.519 -0.026 0.000 1.253 278 W CA -0.794 56.528 57.345 -0.038 0.000 1.187 278 W CB 0.943 30.391 29.460 -0.019 0.000 1.434 278 W HN 1.516 nan 8.180 nan 0.000 0.572 279 A N 1.256 123.920 122.820 -0.260 0.000 2.604 279 A HA 0.686 5.004 4.320 -0.004 0.000 0.295 279 A C -1.624 175.887 177.584 -0.121 0.000 1.067 279 A CA -0.446 51.272 52.037 -0.531 0.000 0.683 279 A CB 1.737 20.540 19.000 -0.329 0.000 1.281 279 A HN 0.789 nan 8.150 nan 0.000 0.407 280 T N 0.515 114.973 114.554 -0.160 0.000 2.916 280 T HA 0.660 5.007 4.350 -0.004 0.000 0.298 280 T C -1.388 173.313 174.700 0.002 0.000 1.031 280 T CA -0.256 61.883 62.100 0.065 0.000 0.993 280 T CB 1.021 70.049 68.868 0.267 0.000 1.045 280 T HN 1.205 nan 8.240 nan 0.000 0.454 281 V N 2.710 122.639 119.914 0.025 0.000 3.078 281 V HA 0.884 5.002 4.120 -0.004 0.000 0.311 281 V C 0.717 176.830 176.094 0.032 0.000 1.138 281 V CA -0.903 61.403 62.300 0.010 0.000 1.007 281 V CB 2.281 34.099 31.823 -0.009 0.000 1.045 281 V HN 1.057 nan 8.190 nan 0.000 0.432 282 G N 0.365 109.179 108.800 0.024 0.000 2.434 282 G HA2 0.765 4.722 3.960 -0.004 0.000 0.330 282 G HA3 0.765 4.722 3.960 -0.004 0.000 0.330 282 G C -0.680 174.234 174.900 0.024 0.000 1.155 282 G CA -0.228 44.889 45.100 0.029 0.000 0.917 282 G HN 1.212 nan 8.290 nan 0.000 0.493 283 V N -1.686 118.247 119.914 0.031 0.000 3.156 283 V HA 0.660 4.777 4.120 -0.004 0.000 0.310 283 V C -0.689 175.422 176.094 0.029 0.000 1.234 283 V CA -1.233 61.085 62.300 0.031 0.000 1.065 283 V CB 1.721 33.571 31.823 0.045 0.000 1.088 283 V HN 0.600 nan 8.190 nan 0.000 0.451 284 D N 1.278 121.697 120.400 0.032 0.000 2.425 284 D HA 0.294 4.931 4.640 -0.004 0.000 0.247 284 D C -1.687 174.654 176.300 0.068 0.000 1.147 284 D CA -1.572 52.449 54.000 0.036 0.000 0.879 284 D CB 1.765 42.584 40.800 0.032 0.000 1.179 284 D HN 0.363 nan 8.370 nan 0.000 0.456 285 P HA -0.131 nan 4.420 nan 0.000 0.219 285 P C 0.876 178.269 177.300 0.156 0.000 1.146 285 P CA 1.317 64.531 63.100 0.190 0.000 0.808 285 P CB 0.191 32.101 31.700 0.350 0.000 0.779 286 K N -0.443 119.985 120.400 0.047 0.000 2.280 286 K HA -0.023 4.294 4.320 -0.004 0.000 0.202 286 K C 0.978 177.577 176.600 -0.001 0.000 1.047 286 K CA 1.264 57.516 56.287 -0.059 0.000 0.942 286 K CB -0.175 32.183 32.500 -0.237 0.000 0.739 286 K HN 0.176 nan 8.250 nan 0.000 0.457 287 V N -1.006 118.923 119.914 0.025 0.000 2.778 287 V HA 0.129 4.246 4.120 -0.004 0.000 0.356 287 V C 0.947 177.071 176.094 0.049 0.000 1.283 287 V CA -0.566 61.755 62.300 0.034 0.000 1.247 287 V CB 0.092 31.952 31.823 0.062 0.000 1.408 287 V HN 0.113 nan 8.190 nan 0.000 0.620 288 M N 0.738 120.375 119.600 0.062 0.000 2.260 288 M HA 0.149 4.627 4.480 -0.004 0.000 0.261 288 M C 1.749 178.090 176.300 0.068 0.000 1.066 288 M CA 2.537 57.883 55.300 0.078 0.000 1.082 288 M CB -1.417 31.247 32.600 0.107 0.000 1.388 288 M HN 0.313 nan 8.290 nan 0.000 0.419 289 G N 0.027 108.857 108.800 0.050 0.000 2.498 289 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.219 289 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.219 289 G C 1.520 176.413 174.900 -0.011 0.000 1.119 289 G CA 1.205 46.327 45.100 0.037 0.000 0.766 289 G HN 0.722 nan 8.290 nan 0.000 0.552 290 T N -2.271 112.281 114.554 -0.003 0.000 3.129 290 T HA 0.251 4.598 4.350 -0.004 0.000 0.251 290 T C 2.296 177.003 174.700 0.012 0.000 1.117 290 T CA 0.949 63.039 62.100 -0.017 0.000 1.034 290 T CB 0.303 69.202 68.868 0.051 0.000 0.968 290 T HN 0.146 nan 8.240 nan 0.000 0.526 291 G N 2.805 111.626 108.800 0.035 0.000 2.505 291 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.220 291 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.220 291 G C -0.592 174.333 174.900 0.043 0.000 1.145 291 G CA 0.708 45.835 45.100 0.046 0.000 0.761 291 G HN 0.463 nan 8.290 nan 0.000 0.571 292 P HA -0.034 nan 4.420 nan 0.000 0.221 292 P C 1.779 179.094 177.300 0.026 0.000 1.145 292 P CA 0.587 63.725 63.100 0.063 0.000 0.795 292 P CB -0.010 31.744 31.700 0.090 0.000 0.775 293 I N 0.809 121.368 120.570 -0.019 0.000 2.090 293 I HA -0.141 4.026 4.170 -0.004 0.000 0.236 293 I C -0.337 175.761 176.117 -0.032 0.000 1.064 293 I CA 1.881 63.147 61.300 -0.056 0.000 1.324 293 I CB -1.989 35.982 38.000 -0.048 0.000 1.044 293 I HN 0.046 nan 8.210 nan 0.000 0.399 294 P HA -0.132 nan 4.420 nan 0.000 0.219 294 P C 1.347 178.640 177.300 -0.011 0.000 1.150 294 P CA 1.868 64.962 63.100 -0.010 0.000 0.814 294 P CB 0.021 31.720 31.700 -0.001 0.000 0.787 295 A N 0.603 123.428 122.820 0.009 0.000 1.877 295 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 295 A C 2.501 180.100 177.584 0.026 0.000 1.186 295 A CA 2.206 54.253 52.037 0.017 0.000 0.620 295 A CB -1.526 17.508 19.000 0.056 0.000 0.822 295 A HN 0.187 nan 8.150 nan 0.000 0.443 296 S N -0.135 115.599 115.700 0.056 0.000 2.353 296 S HA -0.196 4.271 4.470 -0.004 0.000 0.222 296 S C 2.050 176.675 174.600 0.041 0.000 1.035 296 S CA 1.521 59.776 58.200 0.092 0.000 1.025 296 S CB -0.395 62.902 63.200 0.162 0.000 0.902 296 S HN 0.596 nan 8.310 nan 0.000 0.440 297 R N 1.003 121.499 120.500 -0.008 0.000 2.105 297 R HA -0.072 4.266 4.340 -0.004 0.000 0.239 297 R C 2.354 178.639 176.300 -0.024 0.000 1.135 297 R CA 1.328 57.418 56.100 -0.017 0.000 0.967 297 R CB -0.238 30.042 30.300 -0.034 0.000 0.861 297 R HN 0.138 nan 8.270 nan 0.000 0.442 298 K N 1.027 121.401 120.400 -0.043 0.000 2.103 298 K HA -0.002 4.315 4.320 -0.004 0.000 0.204 298 K C 1.816 178.349 176.600 -0.111 0.000 1.052 298 K CA 1.607 57.845 56.287 -0.081 0.000 0.945 298 K CB -0.367 32.071 32.500 -0.104 0.000 0.722 298 K HN 0.129 nan 8.250 nan 0.000 0.443 299 A N 0.765 123.532 122.820 -0.090 0.000 1.877 299 A HA -0.088 4.230 4.320 -0.004 0.000 0.216 299 A C 2.281 179.790 177.584 -0.125 0.000 1.186 299 A CA 1.589 53.560 52.037 -0.110 0.000 0.620 299 A CB -0.712 18.270 19.000 -0.030 0.000 0.822 299 A HN 0.308 nan 8.150 nan 0.000 0.443 300 L N -0.874 120.325 121.223 -0.040 0.000 2.083 300 L HA -0.201 4.136 4.340 -0.004 0.000 0.209 300 L C 2.664 179.508 176.870 -0.043 0.000 1.083 300 L CA 1.770 56.611 54.840 0.000 0.000 0.752 300 L CB -0.471 41.664 42.059 0.128 0.000 0.899 300 L HN 0.574 nan 8.230 nan 0.000 0.433 301 E N 0.361 120.532 120.200 -0.047 0.000 2.077 301 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 301 E C 2.360 178.905 176.600 -0.091 0.000 0.989 301 E CA 1.082 57.453 56.400 -0.048 0.000 0.800 301 E CB 0.124 29.794 29.700 -0.050 0.000 0.746 301 E HN 0.380 nan 8.360 nan 0.000 0.452 302 R N -0.356 120.060 120.500 -0.139 0.000 2.115 302 R HA -0.047 4.290 4.340 -0.004 0.000 0.230 302 R C 2.217 178.391 176.300 -0.210 0.000 1.111 302 R CA 0.992 56.992 56.100 -0.167 0.000 0.976 302 R CB -0.106 30.071 30.300 -0.205 0.000 0.870 302 R HN 0.116 nan 8.270 nan 0.000 0.445 303 A N -0.030 122.593 122.820 -0.328 0.000 2.119 303 A HA 0.147 4.465 4.320 -0.004 0.000 0.216 303 A C 1.435 178.787 177.584 -0.387 0.000 1.152 303 A CA 0.890 52.582 52.037 -0.575 0.000 0.708 303 A CB -0.115 18.142 19.000 -1.239 0.000 0.805 303 A HN 0.439 nan 8.150 nan 0.000 0.460 304 G N -2.658 106.055 108.800 -0.145 0.000 2.160 304 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.244 304 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.244 304 G C -0.363 174.712 174.900 0.291 0.000 1.022 304 G CA 0.279 45.414 45.100 0.058 0.000 0.741 304 G HN 0.361 nan 8.290 nan 0.000 0.508 305 W N 0.308 121.622 121.300 0.022 0.000 2.570 305 W HA 0.706 5.365 4.660 -0.002 0.000 0.337 305 W C 0.565 177.104 176.519 0.033 0.000 1.067 305 W CA -1.850 55.514 57.345 0.031 0.000 1.229 305 W CB 0.964 30.450 29.460 0.043 0.000 1.355 305 W HN 0.030 nan 8.180 nan 0.000 0.555 306 K N 1.950 122.502 120.400 0.253 0.000 2.098 306 K HA 0.279 4.597 4.320 -0.004 0.000 0.257 306 K C 1.355 178.063 176.600 0.179 0.000 0.999 306 K CA -0.602 55.780 56.287 0.159 0.000 0.924 306 K CB 1.336 33.892 32.500 0.093 0.000 1.028 306 K HN 0.337 nan 8.250 nan 0.000 0.466 307 I N 1.261 121.921 120.570 0.151 0.000 2.151 307 I HA -0.273 3.894 4.170 -0.004 0.000 0.243 307 I C 2.128 178.351 176.117 0.177 0.000 1.080 307 I CA 1.761 63.173 61.300 0.187 0.000 1.339 307 I CB -0.425 37.645 38.000 0.116 0.000 1.039 307 I HN 0.947 nan 8.210 nan 0.000 0.409 308 G N 0.066 108.933 108.800 0.111 0.000 2.501 308 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.220 308 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.220 308 G C 1.151 176.065 174.900 0.024 0.000 1.114 308 G CA 0.785 45.929 45.100 0.073 0.000 0.757 308 G HN 0.339 nan 8.290 nan 0.000 0.559 309 D N 0.196 120.596 120.400 -0.001 0.000 2.269 309 D HA 0.010 4.647 4.640 -0.004 0.000 0.208 309 D C 1.310 177.496 176.300 -0.190 0.000 0.963 309 D CA 0.111 54.032 54.000 -0.131 0.000 0.864 309 D CB 0.001 40.660 40.800 -0.234 0.000 0.936 309 D HN 0.258 nan 8.370 nan 0.000 0.505 310 L N 1.710 122.898 121.223 -0.057 0.000 2.455 310 L HA 0.024 4.362 4.340 -0.004 0.000 0.272 310 L C 1.248 178.083 176.870 -0.059 0.000 1.174 310 L CA -0.040 54.775 54.840 -0.043 0.000 0.869 310 L CB 0.725 42.840 42.059 0.095 0.000 1.130 310 L HN -0.190 nan 8.230 nan 0.000 0.474 311 D N 2.382 122.728 120.400 -0.090 0.000 2.301 311 D HA 0.181 4.818 4.640 -0.004 0.000 0.206 311 D C -0.040 176.218 176.300 -0.071 0.000 0.979 311 D CA 0.753 54.707 54.000 -0.076 0.000 0.874 311 D CB 0.852 41.600 40.800 -0.086 0.000 0.968 311 D HN 0.176 nan 8.370 nan 0.000 0.510 312 L N 0.363 121.539 121.223 -0.077 0.000 2.505 312 L HA 0.341 4.678 4.340 -0.004 0.000 0.259 312 L C -1.743 175.047 176.870 -0.134 0.000 0.952 312 L CA -0.667 54.115 54.840 -0.096 0.000 0.840 312 L CB 2.581 44.603 42.059 -0.061 0.000 1.358 312 L HN -0.344 nan 8.230 nan 0.000 0.409 313 V N 3.051 122.830 119.914 -0.225 0.000 2.638 313 V HA 0.591 4.709 4.120 -0.004 0.000 0.306 313 V C -0.961 174.991 176.094 -0.238 0.000 1.052 313 V CA -0.688 61.411 62.300 -0.335 0.000 0.885 313 V CB 2.026 33.371 31.823 -0.796 0.000 0.999 313 V HN 0.637 nan 8.190 nan 0.000 0.424 314 E N 3.231 123.342 120.200 -0.148 0.000 2.102 314 E HA 0.637 4.984 4.350 -0.004 0.000 0.263 314 E C -0.478 176.088 176.600 -0.056 0.000 0.894 314 E CA -0.283 56.070 56.400 -0.078 0.000 0.746 314 E CB 2.052 31.743 29.700 -0.016 0.000 1.129 314 E HN 0.782 nan 8.360 nan 0.000 0.416 315 A N 4.109 126.902 122.820 -0.044 0.000 2.267 315 A HA 0.331 4.649 4.320 -0.004 0.000 0.315 315 A C 0.072 177.689 177.584 0.055 0.000 1.297 315 A CA -0.784 51.281 52.037 0.047 0.000 0.865 315 A CB 0.339 19.417 19.000 0.130 0.000 1.165 315 A HN 0.496 nan 8.150 nan 0.000 0.513 316 N N 1.740 120.459 118.700 0.031 0.000 2.492 316 N HA 0.131 4.868 4.740 -0.004 0.000 0.260 316 N C -0.247 175.247 175.510 -0.025 0.000 1.215 316 N CA 0.339 53.372 53.050 -0.027 0.000 0.923 316 N CB 0.519 38.957 38.487 -0.082 0.000 1.092 316 N HN 0.607 nan 8.380 nan 0.000 0.448 317 E N 2.407 122.580 120.200 -0.046 0.000 2.206 317 E HA 0.253 4.601 4.350 -0.004 0.000 0.244 317 E C 0.222 176.742 176.600 -0.133 0.000 1.055 317 E CA -0.498 55.910 56.400 0.013 0.000 0.970 317 E CB 0.460 30.261 29.700 0.169 0.000 1.256 317 E HN 0.661 nan 8.360 nan 0.000 0.456 318 A N 2.539 125.251 122.820 -0.181 0.000 1.873 318 A HA -0.007 4.310 4.320 -0.004 0.000 0.215 318 A C 0.322 177.528 177.584 -0.631 0.000 1.186 318 A CA 1.091 52.922 52.037 -0.344 0.000 0.616 318 A CB 0.063 19.002 19.000 -0.103 0.000 0.823 318 A HN 0.404 nan 8.150 nan 0.000 0.442 319 F N -4.026 115.934 119.950 0.017 0.000 2.601 319 F HA 0.583 5.107 4.527 -0.005 0.000 0.309 319 F C 1.086 176.848 175.800 -0.064 0.000 1.089 319 F CA -0.484 57.526 58.000 0.017 0.000 0.940 319 F CB 1.584 40.583 39.000 -0.001 0.000 1.273 319 F HN 0.068 nan 8.300 nan 0.000 0.450 320 A N 1.802 124.699 122.820 0.129 0.000 1.892 320 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 320 A C 2.269 179.681 177.584 -0.287 0.000 1.188 320 A CA 2.468 54.420 52.037 -0.143 0.000 0.631 320 A CB -1.182 17.858 19.000 0.066 0.000 0.822 320 A HN 0.963 nan 8.150 nan 0.000 0.447 321 A N 0.070 122.837 122.820 -0.087 0.000 1.873 321 A HA -0.282 4.036 4.320 -0.004 0.000 0.218 321 A C 2.158 179.630 177.584 -0.187 0.000 1.193 321 A CA 2.566 54.534 52.037 -0.114 0.000 0.629 321 A CB -0.689 18.273 19.000 -0.063 0.000 0.826 321 A HN 0.775 nan 8.150 nan 0.000 0.447 322 Q N -0.491 119.237 119.800 -0.120 0.000 2.137 322 Q HA 0.312 4.649 4.340 -0.004 0.000 0.198 322 Q C 1.831 177.693 176.000 -0.229 0.000 0.960 322 Q CA 1.870 57.573 55.803 -0.167 0.000 0.847 322 Q CB -0.980 27.728 28.738 -0.050 0.000 0.915 322 Q HN 0.466 nan 8.270 nan 0.000 0.448 323 A N 0.440 123.114 122.820 -0.244 0.000 1.933 323 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 323 A C 2.275 179.633 177.584 -0.375 0.000 1.175 323 A CA 1.413 53.287 52.037 -0.273 0.000 0.628 323 A CB -1.132 17.671 19.000 -0.329 0.000 0.814 323 A HN 0.605 nan 8.150 nan 0.000 0.444 324 C N -1.245 117.728 119.300 -0.545 0.000 2.446 324 C HA 0.119 4.576 4.460 -0.004 0.000 0.277 324 C C 3.315 178.115 174.990 -0.316 0.000 1.275 324 C CA 0.626 59.415 59.018 -0.381 0.000 1.727 324 C CB -1.284 26.261 27.740 -0.325 0.000 2.010 324 C HN 0.715 nan 8.230 nan 0.000 0.486 325 A N 0.524 123.052 122.820 -0.486 0.000 1.858 325 A HA -0.116 4.201 4.320 -0.004 0.000 0.216 325 A C 2.292 179.371 177.584 -0.841 0.000 1.190 325 A CA 2.258 53.723 52.037 -0.953 0.000 0.617 325 A CB -0.912 17.262 19.000 -1.377 0.000 0.827 325 A HN 0.340 nan 8.150 nan 0.000 0.443 326 V N 1.069 120.684 119.914 -0.499 0.000 2.252 326 V HA -0.327 3.790 4.120 -0.004 0.000 0.249 326 V C 2.359 178.326 176.094 -0.212 0.000 1.056 326 V CA 2.387 64.512 62.300 -0.291 0.000 1.022 326 V CB -1.088 30.688 31.823 -0.078 0.000 0.641 326 V HN 0.570 nan 8.190 nan 0.000 0.445 327 N N -0.071 118.609 118.700 -0.033 0.000 2.166 327 N HA -0.177 4.560 4.740 -0.004 0.000 0.186 327 N C 1.804 177.293 175.510 -0.035 0.000 1.019 327 N CA 1.571 54.702 53.050 0.134 0.000 0.856 327 N CB -0.361 38.283 38.487 0.262 0.000 0.993 327 N HN 0.555 nan 8.380 nan 0.000 0.426 328 K N 0.791 121.142 120.400 -0.082 0.000 2.025 328 K HA -0.111 4.207 4.320 -0.004 0.000 0.207 328 K C 1.697 178.303 176.600 0.010 0.000 1.049 328 K CA 1.305 57.594 56.287 0.003 0.000 0.933 328 K CB -0.103 32.438 32.500 0.068 0.000 0.714 328 K HN 0.085 nan 8.250 nan 0.000 0.438 329 D N 0.444 120.805 120.400 -0.065 0.000 2.084 329 D HA -0.166 4.472 4.640 -0.004 0.000 0.194 329 D C 2.014 178.230 176.300 -0.139 0.000 0.990 329 D CA 1.319 55.331 54.000 0.021 0.000 0.826 329 D CB 0.075 40.877 40.800 0.004 0.000 0.971 329 D HN 0.246 nan 8.370 nan 0.000 0.453 330 L N -0.137 120.866 121.223 -0.366 0.000 2.056 330 L HA -0.021 4.317 4.340 -0.004 0.000 0.207 330 L C 2.038 178.655 176.870 -0.421 0.000 1.078 330 L CA 1.105 55.591 54.840 -0.590 0.000 0.749 330 L CB -0.536 40.710 42.059 -1.355 0.000 0.901 330 L HN 0.329 nan 8.230 nan 0.000 0.433 331 G N -0.832 107.788 108.800 -0.299 0.000 2.143 331 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.249 331 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.249 331 G C -0.072 174.869 174.900 0.067 0.000 0.981 331 G CA 0.153 45.214 45.100 -0.064 0.000 0.665 331 G HN 0.356 nan 8.290 nan 0.000 0.528 332 W N 0.693 122.016 121.300 0.037 0.000 2.112 332 W HA 0.591 5.248 4.660 -0.005 0.000 0.349 332 W C 0.155 176.694 176.519 0.033 0.000 1.289 332 W CA -2.075 55.291 57.345 0.035 0.000 1.256 332 W CB 0.138 29.621 29.460 0.038 0.000 1.148 332 W HN 0.108 nan 8.180 nan 0.000 0.590 333 D N 3.025 123.596 120.400 0.284 0.000 2.401 333 D HA 0.060 4.698 4.640 -0.004 0.000 0.254 333 D C -1.093 175.281 176.300 0.122 0.000 1.192 333 D CA -2.031 52.062 54.000 0.156 0.000 0.885 333 D CB 1.218 42.069 40.800 0.085 0.000 1.147 333 D HN 0.094 nan 8.370 nan 0.000 0.478 334 P HA -0.139 nan 4.420 nan 0.000 0.222 334 P C 1.152 178.462 177.300 0.018 0.000 1.147 334 P CA 0.776 63.935 63.100 0.098 0.000 0.790 334 P CB 0.011 31.786 31.700 0.126 0.000 0.780 335 S N 0.147 115.854 115.700 0.011 0.000 2.481 335 S HA -0.084 4.383 4.470 -0.004 0.000 0.231 335 S C 1.748 176.322 174.600 -0.044 0.000 0.996 335 S CA 0.635 58.825 58.200 -0.017 0.000 0.942 335 S CB -1.374 61.822 63.200 -0.007 0.000 0.768 335 S HN 0.359 nan 8.310 nan 0.000 0.520 336 I N -1.097 119.436 120.570 -0.063 0.000 3.956 336 I HA 0.457 4.624 4.170 -0.004 0.000 0.333 336 I C -0.621 175.398 176.117 -0.164 0.000 1.302 336 I CA -0.518 60.724 61.300 -0.098 0.000 1.122 336 I CB 0.539 38.487 38.000 -0.087 0.000 1.013 336 I HN -0.028 nan 8.210 nan 0.000 0.405 337 V N 3.014 122.823 119.914 -0.175 0.000 2.394 337 V HA 0.343 4.460 4.120 -0.004 0.000 0.282 337 V C -0.042 175.980 176.094 -0.119 0.000 1.031 337 V CA -0.568 61.596 62.300 -0.227 0.000 0.881 337 V CB 0.600 32.267 31.823 -0.260 0.000 0.982 337 V HN 0.531 nan 8.190 nan 0.000 0.451 338 N N 2.386 121.026 118.700 -0.101 0.000 2.714 338 N HA -0.154 4.584 4.740 -0.004 0.000 0.253 338 N C 0.683 176.159 175.510 -0.056 0.000 1.024 338 N CA 0.998 54.017 53.050 -0.053 0.000 0.726 338 N CB -1.005 37.459 38.487 -0.038 0.000 0.908 338 N HN 0.577 nan 8.380 nan 0.000 0.542 339 V N -0.212 119.669 119.914 -0.055 0.000 2.594 339 V HA -0.138 3.979 4.120 -0.004 0.000 0.253 339 V C 1.253 177.313 176.094 -0.056 0.000 1.069 339 V CA 1.725 63.988 62.300 -0.062 0.000 1.082 339 V CB -0.015 31.772 31.823 -0.061 0.000 0.680 339 V HN 0.464 nan 8.190 nan 0.000 0.469 340 N N 0.756 119.444 118.700 -0.020 0.000 2.295 340 N HA 0.308 5.045 4.740 -0.004 0.000 0.221 340 N C 0.644 176.224 175.510 0.117 0.000 1.129 340 N CA 0.880 53.929 53.050 -0.003 0.000 0.836 340 N CB 0.463 38.924 38.487 -0.043 0.000 1.040 340 N HN 0.617 nan 8.380 nan 0.000 0.494 341 G N -0.833 107.986 108.800 0.033 0.000 2.796 341 G HA2 0.053 4.010 3.960 -0.004 0.000 0.571 341 G HA3 0.053 4.010 3.960 -0.004 0.000 0.571 341 G C -0.158 174.763 174.900 0.034 0.000 1.370 341 G CA -0.552 44.556 45.100 0.014 0.000 0.856 341 G HN 0.515 nan 8.290 nan 0.000 0.538 342 G N -2.400 106.401 108.800 0.001 0.000 3.086 342 G HA2 0.825 4.782 3.960 -0.004 0.000 0.282 342 G HA3 0.825 4.782 3.960 -0.004 0.000 0.282 342 G C 1.098 176.007 174.900 0.014 0.000 1.343 342 G CA 0.995 46.102 45.100 0.011 0.000 0.895 342 G HN 2.032 nan 8.290 nan 0.000 0.557 343 A N -0.718 122.099 122.820 -0.005 0.000 2.024 343 A HA 0.004 4.322 4.320 -0.004 0.000 0.220 343 A C 2.297 179.918 177.584 0.061 0.000 1.164 343 A CA 1.535 53.562 52.037 -0.017 0.000 0.643 343 A CB -0.615 18.282 19.000 -0.171 0.000 0.806 343 A HN 0.534 nan 8.150 nan 0.000 0.451 344 I N -0.543 120.070 120.570 0.071 0.000 2.248 344 I HA -0.332 3.835 4.170 -0.004 0.000 0.248 344 I C 2.827 179.004 176.117 0.100 0.000 1.107 344 I CA 1.329 62.693 61.300 0.108 0.000 1.373 344 I CB -0.188 37.884 38.000 0.120 0.000 1.055 344 I HN 0.389 nan 8.210 nan 0.000 0.418 345 A N 0.320 123.166 122.820 0.044 0.000 1.887 345 A HA 0.070 4.387 4.320 -0.004 0.000 0.212 345 A C 2.199 179.826 177.584 0.071 0.000 1.198 345 A CA 0.725 52.751 52.037 -0.018 0.000 0.628 345 A CB -0.477 18.509 19.000 -0.024 0.000 0.847 345 A HN 0.304 nan 8.150 nan 0.000 0.449 346 I N -0.933 119.695 120.570 0.097 0.000 2.500 346 I HA 0.209 4.377 4.170 -0.004 0.000 0.252 346 I C 1.318 177.551 176.117 0.193 0.000 1.142 346 I CA 1.018 62.362 61.300 0.074 0.000 1.451 346 I CB -0.241 37.715 38.000 -0.072 0.000 1.093 346 I HN 0.520 nan 8.210 nan 0.000 0.430 347 G N 0.071 109.012 108.800 0.235 0.000 2.479 347 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.686 347 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.686 347 G C -1.090 173.847 174.900 0.062 0.000 1.295 347 G CA -0.786 44.352 45.100 0.063 0.000 0.922 347 G HN 0.265 nan 8.290 nan 0.000 0.582 348 H N 1.069 120.062 119.070 -0.128 0.000 2.538 348 H HA 0.501 5.055 4.556 -0.005 0.000 0.239 348 H C -2.418 172.852 175.328 -0.098 0.000 1.401 348 H CA -1.900 54.089 56.048 -0.098 0.000 1.499 348 H CB 1.390 31.084 29.762 -0.113 0.000 1.624 348 H HN 0.409 nan 8.280 nan 0.000 0.524 349 P HA 0.049 nan 4.420 nan 0.000 0.268 349 P C 1.674 178.916 177.300 -0.097 0.000 1.541 349 P CA -0.175 62.893 63.100 -0.053 0.000 1.093 349 P CB -0.237 31.457 31.700 -0.010 0.000 1.551 350 I N 1.472 121.895 120.570 -0.244 0.000 2.091 350 I HA -0.244 3.923 4.170 -0.004 0.000 0.240 350 I C 1.939 177.987 176.117 -0.114 0.000 1.046 350 I CA 2.304 63.416 61.300 -0.314 0.000 1.306 350 I CB -1.789 36.004 38.000 -0.346 0.000 1.018 350 I HN 0.189 nan 8.210 nan 0.000 0.404 351 G N -0.176 108.578 108.800 -0.077 0.000 2.534 351 G HA2 0.149 4.107 3.960 -0.004 0.000 0.217 351 G HA3 0.149 4.107 3.960 -0.004 0.000 0.217 351 G C 1.653 176.535 174.900 -0.030 0.000 1.128 351 G CA 0.629 45.703 45.100 -0.044 0.000 0.784 351 G HN 0.651 nan 8.290 nan 0.000 0.542 352 A N 0.243 123.048 122.820 -0.026 0.000 2.081 352 A HA 0.304 4.621 4.320 -0.004 0.000 0.214 352 A C 2.526 180.121 177.584 0.020 0.000 1.158 352 A CA 1.423 53.452 52.037 -0.015 0.000 0.724 352 A CB -0.206 18.779 19.000 -0.026 0.000 0.826 352 A HN 0.215 nan 8.150 nan 0.000 0.463 353 S N 0.149 115.887 115.700 0.063 0.000 2.365 353 S HA -0.146 4.321 4.470 -0.004 0.000 0.225 353 S C 2.074 176.715 174.600 0.067 0.000 1.039 353 S CA 1.491 59.759 58.200 0.112 0.000 1.033 353 S CB -0.596 62.783 63.200 0.299 0.000 0.887 353 S HN 0.759 nan 8.310 nan 0.000 0.447 354 G N 0.861 109.697 108.800 0.061 0.000 2.422 354 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.218 354 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.218 354 G C 1.478 176.394 174.900 0.027 0.000 1.146 354 G CA 0.945 46.071 45.100 0.044 0.000 0.769 354 G HN 0.594 nan 8.290 nan 0.000 0.547 355 A N 0.187 123.015 122.820 0.014 0.000 1.968 355 A HA 0.123 4.440 4.320 -0.004 0.000 0.217 355 A C 2.361 179.962 177.584 0.029 0.000 1.169 355 A CA 1.467 53.511 52.037 0.010 0.000 0.638 355 A CB -0.327 18.667 19.000 -0.009 0.000 0.812 355 A HN 0.225 nan 8.150 nan 0.000 0.446 356 R N 1.000 121.517 120.500 0.028 0.000 2.073 356 R HA -0.142 4.196 4.340 -0.004 0.000 0.234 356 R C 2.026 178.352 176.300 0.043 0.000 1.134 356 R CA 2.098 58.217 56.100 0.031 0.000 0.952 356 R CB -0.813 29.497 30.300 0.016 0.000 0.850 356 R HN 0.745 nan 8.270 nan 0.000 0.433 357 I N -1.042 119.550 120.570 0.036 0.000 2.394 357 I HA -0.161 4.007 4.170 -0.004 0.000 0.251 357 I C 2.182 178.331 176.117 0.053 0.000 1.136 357 I CA 0.988 62.312 61.300 0.041 0.000 1.425 357 I CB -0.416 37.599 38.000 0.024 0.000 1.079 357 I HN 0.026 nan 8.210 nan 0.000 0.425 358 L N 2.113 123.364 121.223 0.047 0.000 2.046 358 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 358 L C 2.303 179.209 176.870 0.061 0.000 1.077 358 L CA 1.834 56.699 54.840 0.042 0.000 0.747 358 L CB -1.254 40.820 42.059 0.026 0.000 0.896 358 L HN 0.293 nan 8.230 nan 0.000 0.432 359 N N -1.064 117.697 118.700 0.101 0.000 2.061 359 N HA -0.203 4.535 4.740 -0.004 0.000 0.193 359 N C 1.574 177.259 175.510 0.291 0.000 1.030 359 N CA 2.235 55.415 53.050 0.216 0.000 0.856 359 N CB -0.164 38.456 38.487 0.222 0.000 1.023 359 N HN 0.459 nan 8.380 nan 0.000 0.424 360 T N 1.949 116.626 114.554 0.204 0.000 2.777 360 T HA -0.108 4.240 4.350 -0.004 0.000 0.266 360 T C 2.012 176.812 174.700 0.167 0.000 1.040 360 T CA 0.517 62.753 62.100 0.226 0.000 1.141 360 T CB -0.315 68.666 68.868 0.189 0.000 0.868 360 T HN 0.116 nan 8.240 nan 0.000 0.444 361 L N 0.995 122.276 121.223 0.097 0.000 2.012 361 L HA -0.014 4.323 4.340 -0.004 0.000 0.210 361 L C 2.182 179.067 176.870 0.024 0.000 1.073 361 L CA 1.648 56.517 54.840 0.048 0.000 0.748 361 L CB -0.653 41.421 42.059 0.026 0.000 0.891 361 L HN 0.226 nan 8.230 nan 0.000 0.431 362 L N -1.726 119.488 121.223 -0.016 0.000 2.046 362 L HA -0.224 4.113 4.340 -0.004 0.000 0.208 362 L C 2.345 179.099 176.870 -0.192 0.000 1.077 362 L CA 1.400 56.151 54.840 -0.149 0.000 0.747 362 L CB -0.560 41.327 42.059 -0.286 0.000 0.896 362 L HN 0.209 nan 8.230 nan 0.000 0.432 363 F N -0.226 119.743 119.950 0.032 0.000 2.293 363 F HA -0.125 4.399 4.527 -0.004 0.000 0.297 363 F C 2.572 178.379 175.800 0.013 0.000 1.089 363 F CA 1.019 59.036 58.000 0.028 0.000 1.377 363 F CB -0.216 38.811 39.000 0.044 0.000 1.051 363 F HN 0.032 nan 8.300 nan 0.000 0.511 364 E N 0.464 120.763 120.200 0.164 0.000 2.072 364 E HA -0.188 4.159 4.350 -0.004 0.000 0.191 364 E C 2.153 178.769 176.600 0.027 0.000 0.985 364 E CA 1.406 57.849 56.400 0.071 0.000 0.801 364 E CB -0.274 29.452 29.700 0.044 0.000 0.750 364 E HN 0.322 nan 8.360 nan 0.000 0.452 365 M N 0.143 119.748 119.600 0.008 0.000 2.082 365 M HA -0.218 4.260 4.480 -0.004 0.000 0.258 365 M C 2.400 178.692 176.300 -0.012 0.000 1.069 365 M CA 1.912 57.204 55.300 -0.013 0.000 1.102 365 M CB -0.292 32.293 32.600 -0.024 0.000 1.336 365 M HN 0.013 nan 8.290 nan 0.000 0.404 366 K N 0.638 121.029 120.400 -0.014 0.000 2.032 366 K HA -0.239 4.079 4.320 -0.004 0.000 0.209 366 K C 2.077 178.690 176.600 0.022 0.000 1.048 366 K CA 1.971 58.258 56.287 -0.001 0.000 0.927 366 K CB -0.168 32.333 32.500 0.001 0.000 0.712 366 K HN 0.349 nan 8.250 nan 0.000 0.441 367 R N 0.886 121.411 120.500 0.041 0.000 2.115 367 R HA -0.129 4.209 4.340 -0.004 0.000 0.230 367 R C 1.977 178.281 176.300 0.006 0.000 1.111 367 R CA 1.752 57.870 56.100 0.031 0.000 0.976 367 R CB -0.282 30.041 30.300 0.038 0.000 0.870 367 R HN 0.245 nan 8.270 nan 0.000 0.445 368 R N -0.593 119.906 120.500 -0.002 0.000 2.334 368 R HA 0.249 4.587 4.340 -0.004 0.000 0.212 368 R C 0.651 176.942 176.300 -0.016 0.000 0.897 368 R CA 0.470 56.562 56.100 -0.013 0.000 1.056 368 R CB 0.293 30.580 30.300 -0.021 0.000 1.046 368 R HN 0.281 nan 8.270 nan 0.000 0.513 369 G N 0.780 109.572 108.800 -0.013 0.000 2.198 369 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.257 369 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.257 369 G C 0.162 175.046 174.900 -0.027 0.000 1.042 369 G CA 0.102 45.191 45.100 -0.017 0.000 0.791 369 G HN 0.684 nan 8.290 nan 0.000 0.502 370 A N -0.678 122.124 122.820 -0.030 0.000 2.401 370 A HA 0.736 5.053 4.320 -0.004 0.000 0.259 370 A C 1.300 178.857 177.584 -0.045 0.000 1.103 370 A CA 0.537 52.548 52.037 -0.042 0.000 0.789 370 A CB 0.368 19.343 19.000 -0.041 0.000 1.035 370 A HN 0.534 nan 8.150 nan 0.000 0.491 371 R N 0.938 121.396 120.500 -0.069 0.000 2.112 371 R HA 0.079 4.417 4.340 -0.004 0.000 0.216 371 R C -0.136 176.109 176.300 -0.092 0.000 1.080 371 R CA 0.878 56.933 56.100 -0.075 0.000 0.996 371 R CB 0.042 30.282 30.300 -0.100 0.000 0.902 371 R HN 0.626 nan 8.270 nan 0.000 0.449 372 K N 0.513 120.818 120.400 -0.159 0.000 2.426 372 K HA 0.466 4.784 4.320 -0.004 0.000 0.254 372 K C -0.754 175.811 176.600 -0.058 0.000 0.936 372 K CA -0.529 55.623 56.287 -0.225 0.000 0.801 372 K CB 2.395 34.442 32.500 -0.756 0.000 1.139 372 K HN 0.106 nan 8.250 nan 0.000 0.424 373 G N 1.930 110.803 108.800 0.122 0.000 2.574 373 G HA2 0.717 4.674 3.960 -0.004 0.000 0.299 373 G HA3 0.717 4.674 3.960 -0.004 0.000 0.299 373 G C -1.885 173.143 174.900 0.213 0.000 1.298 373 G CA -0.657 44.513 45.100 0.116 0.000 0.952 373 G HN 0.483 nan 8.290 nan 0.000 0.477 374 L N 0.660 121.955 121.223 0.120 0.000 2.431 374 L HA 0.866 5.204 4.340 -0.004 0.000 0.266 374 L C -0.311 176.592 176.870 0.055 0.000 0.978 374 L CA -0.793 54.127 54.840 0.134 0.000 0.822 374 L CB 2.076 44.252 42.059 0.195 0.000 1.310 374 L HN 0.806 nan 8.230 nan 0.000 0.409 375 A N 2.722 125.591 122.820 0.081 0.000 2.342 375 A HA 0.823 5.140 4.320 -0.004 0.000 0.323 375 A C -0.679 176.966 177.584 0.102 0.000 1.125 375 A CA -0.422 51.654 52.037 0.065 0.000 0.785 375 A CB 1.845 20.880 19.000 0.057 0.000 1.221 375 A HN 0.637 nan 8.150 nan 0.000 0.463 376 T N 1.372 115.987 114.554 0.102 0.000 2.923 376 T HA 0.637 4.985 4.350 -0.004 0.000 0.311 376 T C -1.727 173.034 174.700 0.102 0.000 1.183 376 T CA -0.278 61.900 62.100 0.130 0.000 1.020 376 T CB 0.549 69.535 68.868 0.197 0.000 1.165 376 T HN 0.579 nan 8.240 nan 0.000 0.482 377 L N 3.127 124.410 121.223 0.100 0.000 2.409 377 L HA 0.675 5.012 4.340 -0.004 0.000 0.262 377 L C 0.415 177.340 176.870 0.092 0.000 0.992 377 L CA -0.918 53.972 54.840 0.083 0.000 0.817 377 L CB 1.748 43.857 42.059 0.083 0.000 1.350 377 L HN 0.950 nan 8.230 nan 0.000 0.411 378 C N 0.785 120.137 119.300 0.086 0.000 2.500 378 C HA 0.817 5.274 4.460 -0.004 0.000 0.367 378 C C 0.060 175.118 174.990 0.114 0.000 1.283 378 C CA -0.824 58.251 59.018 0.095 0.000 2.456 378 C CB -0.151 27.644 27.740 0.092 0.000 2.457 378 C HN 0.652 nan 8.230 nan 0.000 0.632 379 I N 1.527 122.163 120.570 0.110 0.000 2.607 379 I HA 0.472 4.639 4.170 -0.004 0.000 0.290 379 I C 0.860 177.043 176.117 0.110 0.000 1.129 379 I CA -0.303 61.062 61.300 0.108 0.000 1.042 379 I CB 1.662 39.723 38.000 0.101 0.000 1.242 379 I HN 1.056 nan 8.210 nan 0.000 0.421 380 G N 2.715 111.576 108.800 0.102 0.000 2.414 380 G HA2 0.384 4.342 3.960 -0.004 0.000 0.236 380 G HA3 0.384 4.342 3.960 -0.004 0.000 0.236 380 G C 0.954 175.932 174.900 0.129 0.000 1.293 380 G CA 0.663 45.824 45.100 0.102 0.000 0.869 380 G HN 1.251 nan 8.290 nan 0.000 0.556 381 G N -0.019 108.890 108.800 0.181 0.000 2.176 381 G HA2 0.254 4.212 3.960 -0.004 0.000 0.253 381 G HA3 0.254 4.212 3.960 -0.004 0.000 0.253 381 G C 1.135 176.163 174.900 0.212 0.000 0.979 381 G CA 0.824 46.095 45.100 0.284 0.000 0.641 381 G HN 2.748 nan 8.290 nan 0.000 0.530 382 G N -1.013 107.877 108.800 0.150 0.000 2.638 382 G HA2 0.132 4.090 3.960 -0.004 0.000 0.269 382 G HA3 0.132 4.090 3.960 -0.004 0.000 0.269 382 G C -0.141 174.810 174.900 0.085 0.000 1.141 382 G CA 0.817 45.979 45.100 0.104 0.000 1.081 382 G HN 1.260 nan 8.290 nan 0.000 0.527 383 M N -0.697 118.956 119.600 0.089 0.000 2.664 383 M HA 0.736 5.213 4.480 -0.004 0.000 0.279 383 M C 0.347 176.697 176.300 0.083 0.000 1.275 383 M CA -0.369 54.980 55.300 0.082 0.000 0.829 383 M CB 2.491 35.145 32.600 0.090 0.000 1.727 383 M HN 0.684 nan 8.290 nan 0.000 0.459 384 G N 0.158 109.006 108.800 0.081 0.000 2.563 384 G HA2 0.730 4.687 3.960 -0.004 0.000 0.302 384 G HA3 0.730 4.687 3.960 -0.004 0.000 0.302 384 G C -2.218 172.748 174.900 0.109 0.000 1.301 384 G CA -0.662 44.490 45.100 0.087 0.000 0.965 384 G HN 0.581 nan 8.290 nan 0.000 0.480 385 V N -0.085 119.906 119.914 0.127 0.000 2.925 385 V HA 0.929 5.046 4.120 -0.004 0.000 0.311 385 V C -0.638 175.552 176.094 0.160 0.000 1.104 385 V CA -0.111 62.291 62.300 0.171 0.000 0.954 385 V CB 1.742 33.681 31.823 0.194 0.000 1.022 385 V HN 1.734 nan 8.190 nan 0.000 0.427 386 A N 6.588 129.518 122.820 0.183 0.000 2.539 386 A HA 0.927 5.244 4.320 -0.004 0.000 0.296 386 A C -1.138 176.563 177.584 0.196 0.000 1.073 386 A CA -0.625 51.511 52.037 0.165 0.000 0.700 386 A CB 2.082 21.167 19.000 0.143 0.000 1.296 386 A HN 1.267 nan 8.150 nan 0.000 0.405 387 M N 1.422 121.121 119.600 0.164 0.000 2.386 387 M HA 0.543 5.020 4.480 -0.004 0.000 0.293 387 M C -1.770 174.594 176.300 0.107 0.000 1.120 387 M CA -0.280 55.114 55.300 0.157 0.000 0.909 387 M CB 1.603 34.287 32.600 0.140 0.000 1.661 387 M HN 0.714 nan 8.290 nan 0.000 0.452 388 C N 5.267 124.593 119.300 0.044 0.000 2.319 388 C HA 0.704 5.162 4.460 -0.004 0.000 0.335 388 C C -0.335 174.687 174.990 0.053 0.000 1.274 388 C CA -0.834 58.187 59.018 0.006 0.000 1.806 388 C CB 0.176 27.689 27.740 -0.377 0.000 2.329 388 C HN 0.611 nan 8.230 nan 0.000 0.524 389 I N 2.664 123.359 120.570 0.208 0.000 2.545 389 I HA 0.491 4.658 4.170 -0.004 0.000 0.292 389 I C -0.162 176.154 176.117 0.331 0.000 1.040 389 I CA -0.266 61.148 61.300 0.190 0.000 1.068 389 I CB 1.658 39.724 38.000 0.111 0.000 1.251 389 I HN 0.737 nan 8.210 nan 0.000 0.424 390 E N 3.198 123.558 120.200 0.266 0.000 2.222 390 E HA 0.423 4.770 4.350 -0.004 0.000 0.267 390 E C -0.370 176.294 176.600 0.107 0.000 0.884 390 E CA -0.500 56.039 56.400 0.232 0.000 0.764 390 E CB 1.712 31.603 29.700 0.319 0.000 1.169 390 E HN 0.682 nan 8.360 nan 0.000 0.413 391 S N 4.314 120.047 115.700 0.055 0.000 2.568 391 S HA 0.179 4.647 4.470 -0.004 0.000 0.282 391 S C 0.379 174.995 174.600 0.027 0.000 1.338 391 S CA -0.665 57.548 58.200 0.022 0.000 1.045 391 S CB 0.431 63.631 63.200 -0.001 0.000 0.873 391 S HN 0.410 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.233 121.223 0.016 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 392 L CA 0.000 54.850 54.840 0.017 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502