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_B 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 31.716 31.700 0.027 0.000 0.726 4 S N 1.450 117.163 115.700 0.023 0.000 2.659 4 S HA 0.748 5.236 4.470 0.030 0.000 0.312 4 S C -0.819 173.794 174.600 0.021 0.000 1.114 4 S CA -0.462 57.752 58.200 0.024 0.000 1.063 4 S CB 0.099 63.314 63.200 0.024 0.000 0.996 4 S HN 0.298 nan 8.310 nan 0.000 0.478 5 I N 5.101 125.683 120.570 0.021 0.000 2.441 5 I HA 0.523 4.711 4.170 0.030 0.000 0.295 5 I C -0.057 176.067 176.117 0.011 0.000 0.994 5 I CA -0.610 60.698 61.300 0.013 0.000 1.144 5 I CB 1.925 39.931 38.000 0.009 0.000 1.314 5 I HN 0.510 nan 8.210 nan 0.000 0.445 6 V N 3.959 123.876 119.914 0.005 0.000 2.919 6 V HA 0.648 4.786 4.120 0.030 0.000 0.316 6 V C -0.249 175.840 176.094 -0.009 0.000 1.077 6 V CA -0.842 61.459 62.300 0.002 0.000 0.977 6 V CB 1.945 33.770 31.823 0.003 0.000 1.039 6 V HN 0.478 nan 8.190 nan 0.000 0.441 7 I N 2.853 123.413 120.570 -0.016 0.000 2.287 7 I HA 0.439 4.627 4.170 0.030 0.000 0.290 7 I C 1.458 177.555 176.117 -0.032 0.000 1.069 7 I CA -0.047 61.236 61.300 -0.028 0.000 1.237 7 I CB 1.332 39.309 38.000 -0.040 0.000 1.418 7 I HN 0.898 nan 8.210 nan 0.000 0.481 8 A N 4.840 127.648 122.820 -0.020 0.000 1.969 8 A HA 0.015 4.353 4.320 0.030 0.000 0.218 8 A C 0.964 178.538 177.584 -0.017 0.000 1.169 8 A CA 1.354 53.383 52.037 -0.015 0.000 0.635 8 A CB -0.115 18.883 19.000 -0.004 0.000 0.810 8 A HN 0.723 nan 8.150 nan 0.000 0.445 9 S N -3.790 111.901 115.700 -0.014 0.000 2.595 9 S HA 0.715 5.202 4.470 0.030 0.000 0.270 9 S C -0.785 173.831 174.600 0.026 0.000 1.145 9 S CA -0.168 58.038 58.200 0.010 0.000 0.825 9 S CB 0.955 64.182 63.200 0.044 0.000 1.107 9 S HN 1.705 nan 8.310 nan 0.000 0.461 10 A N 0.303 123.184 122.820 0.101 0.000 2.609 10 A HA 1.066 5.404 4.320 0.030 0.000 0.291 10 A C -0.614 177.142 177.584 0.287 0.000 1.096 10 A CA -0.482 51.651 52.037 0.161 0.000 0.684 10 A CB 1.000 20.078 19.000 0.130 0.000 1.282 10 A HN 2.436 nan 8.150 nan 0.000 0.412 11 A N 0.384 123.319 122.820 0.191 0.000 2.610 11 A HA 0.929 5.267 4.320 0.030 0.000 0.291 11 A C -0.752 176.882 177.584 0.082 0.000 1.086 11 A CA -0.202 51.917 52.037 0.136 0.000 0.677 11 A CB 1.294 20.345 19.000 0.086 0.000 1.278 11 A HN 1.932 nan 8.150 nan 0.000 0.414 12 R N -0.586 119.941 120.500 0.045 0.000 2.739 12 R HA 0.762 5.119 4.340 0.030 0.000 0.271 12 R C -0.325 175.985 176.300 0.018 0.000 1.010 12 R CA -0.041 56.073 56.100 0.022 0.000 0.897 12 R CB 1.122 31.434 30.300 0.021 0.000 1.236 12 R HN 0.985 nan 8.270 nan 0.000 0.466 13 T N -0.546 114.012 114.554 0.007 0.000 2.828 13 T HA 0.511 4.879 4.350 0.030 0.000 0.290 13 T C 0.843 175.589 174.700 0.076 0.000 1.019 13 T CA -0.268 61.860 62.100 0.046 0.000 1.031 13 T CB 0.924 69.762 68.868 -0.050 0.000 1.001 13 T HN 0.797 nan 8.240 nan 0.000 0.531 14 A N 1.451 124.356 122.820 0.142 0.000 2.555 14 A HA 0.427 4.765 4.320 0.030 0.000 0.233 14 A C 0.401 178.083 177.584 0.163 0.000 1.060 14 A CA -0.560 51.542 52.037 0.108 0.000 0.759 14 A CB -0.316 18.747 19.000 0.105 0.000 0.995 14 A HN 0.895 nan 8.150 nan 0.000 0.506 15 V N 2.442 122.386 119.914 0.051 0.000 2.406 15 V HA 0.470 4.608 4.120 0.030 0.000 0.272 15 V C 1.157 177.251 176.094 0.001 0.000 1.043 15 V CA 0.127 62.464 62.300 0.062 0.000 0.915 15 V CB 0.777 32.605 31.823 0.008 0.000 0.988 15 V HN 1.104 nan 8.190 nan 0.000 0.466 16 G N 3.491 112.296 108.800 0.009 0.000 2.415 16 G HA2 0.407 4.385 3.960 0.030 0.000 0.269 16 G HA3 0.407 4.385 3.960 0.030 0.000 0.269 16 G C 0.091 174.949 174.900 -0.069 0.000 1.209 16 G CA -0.256 44.720 45.100 -0.206 0.000 0.835 16 G HN 0.655 nan 8.290 nan 0.000 0.534 17 S N 0.362 116.024 115.700 -0.063 0.000 2.585 17 S HA 0.231 4.718 4.470 0.030 0.000 0.273 17 S C -0.016 174.616 174.600 0.053 0.000 1.339 17 S CA -0.409 57.797 58.200 0.011 0.000 1.028 17 S CB 0.725 63.992 63.200 0.112 0.000 0.906 17 S HN 0.437 nan 8.310 nan 0.000 0.528 18 F N 3.480 123.372 119.950 -0.097 0.000 2.602 18 F HA 0.016 4.560 4.527 0.028 0.000 0.385 18 F C 1.067 176.855 175.800 -0.019 0.000 1.063 18 F CA -0.244 57.723 58.000 -0.056 0.000 1.233 18 F CB -0.552 38.415 39.000 -0.055 0.000 1.067 18 F HN 0.624 nan 8.300 nan 0.000 0.564 19 N N 2.755 121.187 118.700 -0.446 0.000 2.710 19 N HA -0.210 4.547 4.740 0.030 0.000 0.249 19 N C 0.308 175.728 175.510 -0.150 0.000 1.059 19 N CA 0.946 53.781 53.050 -0.358 0.000 0.720 19 N CB -1.347 36.847 38.487 -0.487 0.000 0.983 19 N HN 0.825 nan 8.380 nan 0.000 0.544 20 G N -0.410 108.334 108.800 -0.093 0.000 3.271 20 G HA2 0.599 4.577 3.960 0.030 0.000 0.174 20 G HA3 0.599 4.577 3.960 0.030 0.000 0.174 20 G C 1.099 175.936 174.900 -0.105 0.000 1.385 20 G CA 0.361 45.412 45.100 -0.082 0.000 0.979 20 G HN 0.273 nan 8.290 nan 0.000 0.610 21 A N -0.590 122.109 122.820 -0.202 0.000 1.948 21 A HA 0.048 4.386 4.320 0.030 0.000 0.220 21 A C 1.589 179.130 177.584 -0.072 0.000 1.177 21 A CA 1.569 53.460 52.037 -0.244 0.000 0.636 21 A CB -0.521 18.161 19.000 -0.530 0.000 0.815 21 A HN 0.349 nan 8.150 nan 0.000 0.449 22 F N -0.749 119.179 119.950 -0.037 0.000 2.668 22 F HA 0.484 5.031 4.527 0.034 0.000 0.297 22 F C 1.998 177.754 175.800 -0.073 0.000 1.124 22 F CA -0.792 57.165 58.000 -0.071 0.000 1.353 22 F CB -0.971 37.943 39.000 -0.143 0.000 0.992 22 F HN 0.228 nan 8.300 nan 0.000 0.524 23 A N 0.301 123.163 122.820 0.070 0.000 1.978 23 A HA -0.165 4.173 4.320 0.030 0.000 0.220 23 A C 1.800 179.381 177.584 -0.006 0.000 1.170 23 A CA 1.635 53.661 52.037 -0.018 0.000 0.636 23 A CB -0.338 18.623 19.000 -0.065 0.000 0.810 23 A HN 0.336 nan 8.150 nan 0.000 0.448 24 N N -0.260 118.456 118.700 0.028 0.000 2.282 24 N HA 0.078 4.835 4.740 0.030 0.000 0.240 24 N C -0.929 174.595 175.510 0.024 0.000 1.182 24 N CA 0.136 53.197 53.050 0.019 0.000 0.874 24 N CB 0.801 39.299 38.487 0.018 0.000 1.126 24 N HN 0.195 nan 8.380 nan 0.000 0.516 25 T N 2.560 117.124 114.554 0.017 0.000 2.753 25 T HA 0.324 4.692 4.350 0.030 0.000 0.297 25 T C -2.512 172.120 174.700 -0.113 0.000 0.981 25 T CA -1.314 60.760 62.100 -0.044 0.000 0.956 25 T CB 1.883 70.692 68.868 -0.098 0.000 0.936 25 T HN -0.036 nan 8.240 nan 0.000 0.463 26 P HA 0.164 nan 4.420 nan 0.000 0.266 26 P C 0.663 177.831 177.300 -0.220 0.000 1.195 26 P CA -0.189 62.835 63.100 -0.127 0.000 0.768 26 P CB 0.502 32.130 31.700 -0.120 0.000 0.838 27 A N 3.869 126.615 122.820 -0.123 0.000 1.948 27 A HA -0.256 4.082 4.320 0.030 0.000 0.220 27 A C 1.913 179.418 177.584 -0.132 0.000 1.177 27 A CA 1.880 53.833 52.037 -0.139 0.000 0.636 27 A CB -1.659 17.305 19.000 -0.060 0.000 0.815 27 A HN 0.805 nan 8.150 nan 0.000 0.449 28 H N -0.841 118.186 119.070 -0.071 0.000 2.518 28 H HA -0.013 4.559 4.556 0.026 0.000 0.289 28 H C 1.436 176.742 175.328 -0.035 0.000 1.051 28 H CA 1.385 57.402 56.048 -0.051 0.000 1.280 28 H CB -0.321 29.424 29.762 -0.028 0.000 1.380 28 H HN 0.660 nan 8.280 nan 0.000 0.566 29 E N 0.909 120.806 120.200 -0.506 0.000 2.072 29 E HA -0.023 4.344 4.350 0.030 0.000 0.190 29 E C 2.595 179.162 176.600 -0.055 0.000 0.982 29 E CA 0.760 57.025 56.400 -0.224 0.000 0.803 29 E CB 0.154 29.753 29.700 -0.167 0.000 0.755 29 E HN 0.413 nan 8.360 nan 0.000 0.453 30 L N 0.460 121.482 121.223 -0.335 0.000 2.046 30 L HA -0.109 4.249 4.340 0.030 0.000 0.208 30 L C 2.599 179.364 176.870 -0.175 0.000 1.077 30 L CA 1.270 55.832 54.840 -0.464 0.000 0.747 30 L CB -0.791 40.855 42.059 -0.689 0.000 0.896 30 L HN 0.216 nan 8.230 nan 0.000 0.432 31 G N -0.186 108.540 108.800 -0.123 0.000 2.421 31 G HA2 -0.256 3.722 3.960 0.030 0.000 0.216 31 G HA3 -0.256 3.722 3.960 0.030 0.000 0.216 31 G C 1.807 176.702 174.900 -0.007 0.000 1.171 31 G CA 0.871 45.939 45.100 -0.053 0.000 0.775 31 G HN 0.455 nan 8.290 nan 0.000 0.543 32 A N 0.169 123.004 122.820 0.024 0.000 1.908 32 A HA -0.076 4.262 4.320 0.030 0.000 0.218 32 A C 2.523 180.135 177.584 0.046 0.000 1.181 32 A CA 2.602 54.667 52.037 0.046 0.000 0.627 32 A CB -1.079 17.963 19.000 0.069 0.000 0.818 32 A HN 0.314 nan 8.150 nan 0.000 0.445 33 T N -0.474 114.128 114.554 0.080 0.000 2.746 33 T HA -0.110 4.257 4.350 0.030 0.000 0.267 33 T C 1.858 176.593 174.700 0.057 0.000 1.039 33 T CA 1.576 63.730 62.100 0.091 0.000 1.142 33 T CB -0.376 68.627 68.868 0.225 0.000 0.866 33 T HN 0.168 nan 8.240 nan 0.000 0.444 34 V N 1.323 121.258 119.914 0.035 0.000 2.427 34 V HA -0.110 4.028 4.120 0.030 0.000 0.248 34 V C 2.331 178.436 176.094 0.017 0.000 1.051 34 V CA 1.282 63.595 62.300 0.021 0.000 1.048 34 V CB -0.603 31.218 31.823 -0.002 0.000 0.666 34 V HN 0.501 nan 8.190 nan 0.000 0.456 35 I N -0.158 120.418 120.570 0.010 0.000 2.179 35 I HA -0.235 3.952 4.170 0.030 0.000 0.242 35 I C 2.627 178.752 176.117 0.014 0.000 1.088 35 I CA 1.612 62.915 61.300 0.006 0.000 1.357 35 I CB -0.554 37.448 38.000 0.002 0.000 1.051 35 I HN 0.236 nan 8.210 nan 0.000 0.409 36 S N 0.709 116.420 115.700 0.018 0.000 2.374 36 S HA -0.254 4.233 4.470 0.030 0.000 0.227 36 S C 2.210 176.823 174.600 0.021 0.000 1.037 36 S CA 1.631 59.842 58.200 0.018 0.000 1.024 36 S CB -0.399 62.811 63.200 0.016 0.000 0.861 36 S HN 0.578 nan 8.310 nan 0.000 0.456 37 A N 1.166 124.003 122.820 0.028 0.000 1.898 37 A HA -0.041 4.297 4.320 0.030 0.000 0.216 37 A C 2.440 180.050 177.584 0.043 0.000 1.181 37 A CA 1.626 53.684 52.037 0.035 0.000 0.620 37 A CB -0.991 18.033 19.000 0.040 0.000 0.819 37 A HN 0.562 nan 8.150 nan 0.000 0.442 38 V N -1.831 118.108 119.914 0.040 0.000 2.515 38 V HA -0.178 3.960 4.120 0.030 0.000 0.250 38 V C 2.245 178.359 176.094 0.033 0.000 1.058 38 V CA 1.867 64.193 62.300 0.043 0.000 1.064 38 V CB -0.952 30.891 31.823 0.033 0.000 0.675 38 V HN 0.432 nan 8.190 nan 0.000 0.461 39 L N -0.098 121.139 121.223 0.024 0.000 2.005 39 L HA -0.099 4.259 4.340 0.030 0.000 0.207 39 L C 3.038 179.921 176.870 0.022 0.000 1.072 39 L CA 2.217 57.068 54.840 0.019 0.000 0.744 39 L CB -0.742 41.326 42.059 0.014 0.000 0.895 39 L HN 0.380 nan 8.230 nan 0.000 0.433 40 E N 0.832 121.046 120.200 0.023 0.000 2.070 40 E HA -0.261 4.106 4.350 0.030 0.000 0.197 40 E C 2.281 178.900 176.600 0.031 0.000 1.004 40 E CA 1.609 58.023 56.400 0.024 0.000 0.805 40 E CB 0.023 29.736 29.700 0.023 0.000 0.744 40 E HN 0.401 nan 8.360 nan 0.000 0.451 41 R N -0.472 120.053 120.500 0.042 0.000 2.148 41 R HA -0.024 4.334 4.340 0.030 0.000 0.227 41 R C 2.136 178.465 176.300 0.048 0.000 1.103 41 R CA 1.052 57.186 56.100 0.057 0.000 0.983 41 R CB -0.091 30.262 30.300 0.088 0.000 0.874 41 R HN 0.100 nan 8.270 nan 0.000 0.451 42 A N -0.217 122.625 122.820 0.036 0.000 2.238 42 A HA 0.260 4.598 4.320 0.030 0.000 0.210 42 A C 1.321 178.917 177.584 0.020 0.000 1.179 42 A CA 0.564 52.616 52.037 0.026 0.000 0.827 42 A CB 0.175 19.187 19.000 0.020 0.000 0.856 42 A HN 0.375 nan 8.150 nan 0.000 0.488 43 G N -0.852 107.960 108.800 0.020 0.000 2.176 43 G HA2 -0.168 3.810 3.960 0.030 0.000 0.252 43 G HA3 -0.168 3.810 3.960 0.030 0.000 0.252 43 G C 0.020 174.928 174.900 0.013 0.000 1.024 43 G CA 0.310 45.419 45.100 0.016 0.000 0.755 43 G HN 0.815 nan 8.290 nan 0.000 0.507 44 V N 0.282 120.204 119.914 0.013 0.000 2.483 44 V HA 0.810 4.948 4.120 0.030 0.000 0.295 44 V C 0.798 176.898 176.094 0.010 0.000 1.035 44 V CA -0.319 61.988 62.300 0.011 0.000 0.896 44 V CB 1.668 33.497 31.823 0.010 0.000 0.986 44 V HN 1.045 nan 8.190 nan 0.000 0.447 45 A N 3.336 126.161 122.820 0.009 0.000 2.302 45 A HA 0.720 5.058 4.320 0.030 0.000 0.285 45 A C 1.422 179.010 177.584 0.008 0.000 1.105 45 A CA 0.220 52.262 52.037 0.008 0.000 0.816 45 A CB 0.893 19.898 19.000 0.007 0.000 1.067 45 A HN 1.302 nan 8.150 nan 0.000 0.489 46 A N 1.850 124.675 122.820 0.008 0.000 1.948 46 A HA -0.015 4.322 4.320 0.030 0.000 0.220 46 A C 2.139 179.727 177.584 0.007 0.000 1.177 46 A CA 2.344 54.385 52.037 0.007 0.000 0.636 46 A CB -1.229 17.776 19.000 0.008 0.000 0.815 46 A HN 1.560 nan 8.150 nan 0.000 0.449 47 G N -0.730 108.075 108.800 0.007 0.000 2.501 47 G HA2 -0.162 3.816 3.960 0.030 0.000 0.220 47 G HA3 -0.162 3.816 3.960 0.030 0.000 0.220 47 G C 1.236 176.141 174.900 0.008 0.000 1.114 47 G CA 0.895 45.999 45.100 0.008 0.000 0.757 47 G HN 0.725 nan 8.290 nan 0.000 0.559 48 E N -0.465 119.739 120.200 0.008 0.000 2.442 48 E HA 0.106 4.474 4.350 0.030 0.000 0.195 48 E C 0.246 176.851 176.600 0.009 0.000 1.030 48 E CA -0.361 56.044 56.400 0.008 0.000 0.869 48 E CB 0.581 30.285 29.700 0.008 0.000 0.857 48 E HN 0.201 nan 8.360 nan 0.000 0.505 49 V N 2.293 122.212 119.914 0.008 0.000 2.555 49 V HA -0.026 4.112 4.120 0.030 0.000 0.286 49 V C 0.772 176.874 176.094 0.012 0.000 1.044 49 V CA 0.321 62.626 62.300 0.007 0.000 1.026 49 V CB 1.170 32.995 31.823 0.004 0.000 0.981 49 V HN 0.183 nan 8.190 nan 0.000 0.480 50 N N 2.746 121.455 118.700 0.016 0.000 2.305 50 N HA 0.087 4.845 4.740 0.030 0.000 0.179 50 N C 0.380 175.913 175.510 0.038 0.000 1.019 50 N CA 0.333 53.398 53.050 0.026 0.000 0.869 50 N CB 0.506 39.011 38.487 0.029 0.000 1.000 50 N HN 0.801 nan 8.380 nan 0.000 0.431 51 E N -0.107 120.113 120.200 0.034 0.000 2.390 51 E HA 0.427 4.795 4.350 0.030 0.000 0.277 51 E C -1.866 174.723 176.600 -0.017 0.000 0.939 51 E CA -0.622 55.804 56.400 0.043 0.000 0.769 51 E CB 2.134 31.901 29.700 0.111 0.000 1.251 51 E HN -0.271 nan 8.360 nan 0.000 0.450 52 V N 4.325 124.209 119.914 -0.050 0.000 2.495 52 V HA 0.496 4.633 4.120 0.030 0.000 0.298 52 V C -0.424 175.496 176.094 -0.291 0.000 1.031 52 V CA -0.550 61.675 62.300 -0.124 0.000 0.871 52 V CB 1.430 33.206 31.823 -0.078 0.000 0.988 52 V HN 0.539 nan 8.190 nan 0.000 0.432 53 I N 6.214 126.546 120.570 -0.397 0.000 2.439 53 I HA 0.493 4.680 4.170 0.030 0.000 0.283 53 I C -0.968 174.872 176.117 -0.461 0.000 1.023 53 I CA -0.296 60.573 61.300 -0.718 0.000 1.100 53 I CB 1.587 39.047 38.000 -0.900 0.000 1.238 53 I HN 0.328 nan 8.210 nan 0.000 0.445 54 L N 5.775 126.763 121.223 -0.390 0.000 2.372 54 L HA 0.539 4.897 4.340 0.030 0.000 0.273 54 L C 0.686 177.449 176.870 -0.179 0.000 0.989 54 L CA -0.629 54.078 54.840 -0.221 0.000 0.841 54 L CB 1.851 43.825 42.059 -0.141 0.000 1.225 54 L HN 0.677 nan 8.230 nan 0.000 0.414 55 G N 2.264 110.972 108.800 -0.153 0.000 2.353 55 G HA2 0.291 4.269 3.960 0.030 0.000 0.239 55 G HA3 0.291 4.269 3.960 0.030 0.000 0.239 55 G C -0.586 174.272 174.900 -0.069 0.000 1.295 55 G CA 0.150 45.191 45.100 -0.097 0.000 0.884 55 G HN 0.660 nan 8.290 nan 0.000 0.537 56 Q N 1.524 121.296 119.800 -0.046 0.000 2.443 56 Q HA 0.211 4.569 4.340 0.030 0.000 0.241 56 Q C -0.340 175.645 176.000 -0.026 0.000 0.880 56 Q CA -0.718 55.063 55.803 -0.038 0.000 0.974 56 Q CB 1.587 30.307 28.738 -0.030 0.000 1.482 56 Q HN 0.303 nan 8.270 nan 0.000 0.448 57 V N 4.047 123.940 119.914 -0.035 0.000 2.878 57 V HA 0.067 4.205 4.120 0.030 0.000 0.250 57 V C 0.702 176.781 176.094 -0.026 0.000 1.075 57 V CA 0.874 63.155 62.300 -0.032 0.000 1.096 57 V CB 0.166 31.958 31.823 -0.051 0.000 0.724 57 V HN 0.679 nan 8.190 nan 0.000 0.467 58 L N 1.895 123.104 121.223 -0.024 0.000 2.678 58 L HA 0.318 4.675 4.340 0.030 0.000 0.250 58 L C -1.834 175.035 176.870 -0.002 0.000 1.455 58 L CA -0.578 54.253 54.840 -0.015 0.000 0.823 58 L CB 1.269 43.317 42.059 -0.017 0.000 1.107 58 L HN 0.149 nan 8.230 nan 0.000 0.514 59 P HA 0.080 nan 4.420 nan 0.000 0.255 59 P C 0.648 177.959 177.300 0.018 0.000 1.248 59 P CA 0.075 63.182 63.100 0.012 0.000 0.807 59 P CB 0.448 32.155 31.700 0.011 0.000 1.150 60 A N 0.625 123.455 122.820 0.016 0.000 2.546 60 A HA 0.410 4.747 4.320 0.030 0.000 0.243 60 A C 1.607 179.209 177.584 0.029 0.000 1.063 60 A CA 0.819 52.869 52.037 0.021 0.000 0.757 60 A CB -1.074 17.938 19.000 0.020 0.000 0.991 60 A HN 0.365 nan 8.150 nan 0.000 0.503 61 G N 1.383 110.200 108.800 0.030 0.000 2.205 61 G HA2 -0.318 3.660 3.960 0.030 0.000 0.261 61 G HA3 -0.318 3.660 3.960 0.030 0.000 0.261 61 G C 0.770 175.691 174.900 0.035 0.000 0.980 61 G CA 0.928 46.049 45.100 0.034 0.000 0.632 61 G HN 0.937 nan 8.290 nan 0.000 0.533 62 E N 0.445 120.666 120.200 0.035 0.000 2.481 62 E HA 0.408 4.776 4.350 0.030 0.000 0.195 62 E C 1.424 178.033 176.600 0.014 0.000 1.047 62 E CA 1.112 57.540 56.400 0.047 0.000 0.867 62 E CB -0.159 29.581 29.700 0.066 0.000 0.858 62 E HN 1.763 nan 8.360 nan 0.000 0.513 63 G N 0.655 109.457 108.800 0.003 0.000 2.655 63 G HA2 -0.259 3.719 3.960 0.030 0.000 0.680 63 G HA3 -0.259 3.719 3.960 0.030 0.000 0.680 63 G C -0.891 173.994 174.900 -0.025 0.000 1.302 63 G CA -0.543 44.547 45.100 -0.016 0.000 0.872 63 G HN 0.221 nan 8.290 nan 0.000 0.540 64 Q N 0.425 120.208 119.800 -0.028 0.000 2.264 64 Q HA 0.150 4.508 4.340 0.030 0.000 0.296 64 Q C 1.039 177.020 176.000 -0.032 0.000 1.103 64 Q CA 0.955 56.745 55.803 -0.022 0.000 0.967 64 Q CB 0.050 28.776 28.738 -0.020 0.000 1.090 64 Q HN 1.015 nan 8.270 nan 0.000 0.379 65 N N 3.811 122.504 118.700 -0.011 0.000 2.614 65 N HA -0.161 4.597 4.740 0.030 0.000 0.276 65 N C -2.373 173.120 175.510 -0.028 0.000 1.119 65 N CA 0.061 53.111 53.050 0.002 0.000 0.742 65 N CB -0.100 38.400 38.487 0.022 0.000 0.900 65 N HN 0.385 nan 8.380 nan 0.000 0.549 66 P HA -0.137 nan 4.420 nan 0.000 0.220 66 P C 1.157 178.442 177.300 -0.024 0.000 1.144 66 P CA 1.945 65.014 63.100 -0.051 0.000 0.800 66 P CB -0.012 31.693 31.700 0.008 0.000 0.772 67 A N -0.097 122.714 122.820 -0.015 0.000 1.902 67 A HA -0.232 4.106 4.320 0.030 0.000 0.217 67 A C 2.411 179.984 177.584 -0.019 0.000 1.181 67 A CA 1.955 53.977 52.037 -0.026 0.000 0.623 67 A CB -1.058 17.914 19.000 -0.047 0.000 0.818 67 A HN 0.023 nan 8.150 nan 0.000 0.443 68 R N 0.117 120.610 120.500 -0.012 0.000 2.096 68 R HA -0.123 4.235 4.340 0.030 0.000 0.235 68 R C 2.226 178.504 176.300 -0.036 0.000 1.127 68 R CA 2.100 58.193 56.100 -0.011 0.000 0.968 68 R CB -0.641 29.659 30.300 -0.001 0.000 0.861 68 R HN 0.715 nan 8.270 nan 0.000 0.440 69 Q N -0.521 119.227 119.800 -0.088 0.000 2.050 69 Q HA -0.120 4.238 4.340 0.030 0.000 0.202 69 Q C 2.169 178.159 176.000 -0.017 0.000 0.980 69 Q CA 1.782 57.489 55.803 -0.159 0.000 0.840 69 Q CB -0.328 28.100 28.738 -0.517 0.000 0.898 69 Q HN 0.455 nan 8.270 nan 0.000 0.424 70 A N 1.409 124.259 122.820 0.049 0.000 1.883 70 A HA -0.207 4.131 4.320 0.030 0.000 0.217 70 A C 2.355 179.968 177.584 0.048 0.000 1.186 70 A CA 1.894 53.992 52.037 0.102 0.000 0.624 70 A CB -0.967 18.076 19.000 0.072 0.000 0.822 70 A HN 0.422 nan 8.150 nan 0.000 0.444 71 A N -0.985 121.845 122.820 0.017 0.000 1.877 71 A HA -0.125 4.212 4.320 0.030 0.000 0.216 71 A C 2.226 179.819 177.584 0.015 0.000 1.186 71 A CA 1.997 54.039 52.037 0.009 0.000 0.620 71 A CB -0.490 18.510 19.000 0.000 0.000 0.822 71 A HN 0.453 nan 8.150 nan 0.000 0.443 72 M N -0.530 119.078 119.600 0.013 0.000 2.117 72 M HA -0.121 4.377 4.480 0.030 0.000 0.262 72 M C 2.159 178.474 176.300 0.024 0.000 1.065 72 M CA 2.010 57.318 55.300 0.013 0.000 1.114 72 M CB -1.005 31.596 32.600 0.001 0.000 1.361 72 M HN 0.586 nan 8.290 nan 0.000 0.408 73 K N 0.533 120.959 120.400 0.044 0.000 2.147 73 K HA -0.046 4.292 4.320 0.030 0.000 0.205 73 K C 1.665 178.288 176.600 0.038 0.000 1.049 73 K CA 1.368 57.689 56.287 0.057 0.000 0.936 73 K CB -0.012 32.554 32.500 0.110 0.000 0.722 73 K HN 0.230 nan 8.250 nan 0.000 0.446 74 A N 0.033 122.872 122.820 0.033 0.000 2.238 74 A HA 0.209 4.547 4.320 0.030 0.000 0.208 74 A C 1.347 178.940 177.584 0.015 0.000 1.177 74 A CA 0.729 52.779 52.037 0.022 0.000 0.804 74 A CB -0.472 18.540 19.000 0.020 0.000 0.823 74 A HN 0.575 nan 8.150 nan 0.000 0.482 75 G N -1.518 107.290 108.800 0.015 0.000 2.141 75 G HA2 -0.201 3.777 3.960 0.030 0.000 0.242 75 G HA3 -0.201 3.777 3.960 0.030 0.000 0.242 75 G C 0.181 175.087 174.900 0.010 0.000 0.982 75 G CA 0.095 45.202 45.100 0.011 0.000 0.662 75 G HN 0.751 nan 8.290 nan 0.000 0.527 76 V N 3.188 123.108 119.914 0.010 0.000 2.572 76 V HA 0.347 4.484 4.120 0.030 0.000 0.291 76 V C -0.681 175.419 176.094 0.010 0.000 1.039 76 V CA -0.769 61.537 62.300 0.009 0.000 1.055 76 V CB 1.032 32.860 31.823 0.007 0.000 0.969 76 V HN 0.316 nan 8.190 nan 0.000 0.482 77 P HA 0.053 nan 4.420 nan 0.000 0.272 77 P C 0.524 177.830 177.300 0.011 0.000 1.223 77 P CA -0.333 62.772 63.100 0.009 0.000 0.784 77 P CB 0.559 32.264 31.700 0.009 0.000 0.923 78 Q N 0.932 120.737 119.800 0.009 0.000 2.308 78 Q HA -0.221 4.137 4.340 0.030 0.000 0.209 78 Q C 0.744 176.751 176.000 0.012 0.000 0.985 78 Q CA 1.764 57.572 55.803 0.009 0.000 0.881 78 Q CB -0.461 28.281 28.738 0.007 0.000 0.917 78 Q HN 0.385 nan 8.270 nan 0.000 0.443 79 E N 1.291 121.498 120.200 0.012 0.000 2.285 79 E HA 0.133 4.501 4.350 0.030 0.000 0.194 79 E C 0.566 177.177 176.600 0.018 0.000 0.997 79 E CA 0.712 57.120 56.400 0.013 0.000 0.845 79 E CB 0.012 29.719 29.700 0.011 0.000 0.782 79 E HN 0.534 nan 8.360 nan 0.000 0.491 80 A N 0.734 123.567 122.820 0.021 0.000 2.346 80 A HA 0.433 4.770 4.320 0.030 0.000 0.255 80 A C 0.673 178.281 177.584 0.039 0.000 1.113 80 A CA 0.178 52.232 52.037 0.029 0.000 0.798 80 A CB 0.133 19.147 19.000 0.024 0.000 1.073 80 A HN 0.203 nan 8.150 nan 0.000 0.502 81 T N -2.956 111.634 114.554 0.060 0.000 2.888 81 T HA 0.847 5.215 4.350 0.030 0.000 0.288 81 T C -0.491 174.279 174.700 0.117 0.000 1.063 81 T CA -0.155 61.999 62.100 0.090 0.000 1.010 81 T CB 1.732 70.668 68.868 0.113 0.000 1.214 81 T HN 2.208 nan 8.240 nan 0.000 0.533 82 A N 0.759 123.680 122.820 0.170 0.000 2.594 82 A HA 0.746 5.084 4.320 0.030 0.000 0.296 82 A C -1.872 175.876 177.584 0.273 0.000 1.061 82 A CA -1.072 51.047 52.037 0.137 0.000 0.689 82 A CB 1.249 20.272 19.000 0.038 0.000 1.280 82 A HN 1.292 nan 8.150 nan 0.000 0.406 83 W N 0.720 122.008 121.300 -0.020 0.000 3.153 83 W HA 0.707 5.392 4.660 0.041 0.000 0.316 83 W C -0.369 176.137 176.519 -0.021 0.000 1.255 83 W CA -0.744 56.588 57.345 -0.020 0.000 1.192 83 W CB 0.864 30.312 29.460 -0.020 0.000 1.400 83 W HN 1.357 nan 8.180 nan 0.000 0.568 84 G N 1.161 110.085 108.800 0.207 0.000 2.489 84 G HA2 0.845 4.823 3.960 0.030 0.000 0.327 84 G HA3 0.845 4.823 3.960 0.030 0.000 0.327 84 G C -1.176 173.828 174.900 0.174 0.000 1.189 84 G CA -1.005 44.128 45.100 0.056 0.000 0.962 84 G HN 0.618 nan 8.290 nan 0.000 0.486 85 M N -0.655 118.976 119.600 0.053 0.000 2.644 85 M HA 0.647 5.144 4.480 0.030 0.000 0.273 85 M C -1.470 174.855 176.300 0.042 0.000 1.253 85 M CA -1.257 54.111 55.300 0.113 0.000 0.852 85 M CB 2.174 34.884 32.600 0.184 0.000 1.708 85 M HN 0.345 nan 8.290 nan 0.000 0.471 86 N N 0.804 119.538 118.700 0.056 0.000 2.607 86 N HA 0.311 5.069 4.740 0.030 0.000 0.271 86 N C -1.884 173.650 175.510 0.040 0.000 1.142 86 N CA -0.065 53.004 53.050 0.031 0.000 0.810 86 N CB 1.514 40.016 38.487 0.024 0.000 1.306 86 N HN 0.908 nan 8.380 nan 0.000 0.536 87 Q N 5.267 125.088 119.800 0.035 0.000 2.490 87 Q HA 0.360 4.718 4.340 0.030 0.000 0.397 87 Q C -0.209 175.814 176.000 0.039 0.000 0.937 87 Q CA -0.405 55.427 55.803 0.048 0.000 1.108 87 Q CB -0.039 28.737 28.738 0.064 0.000 1.336 87 Q HN 0.718 nan 8.270 nan 0.000 0.410 91 S N 0.931 116.639 115.700 0.015 0.000 2.353 91 S HA -0.058 4.430 4.470 0.030 0.000 0.222 91 S C 2.478 177.053 174.600 -0.041 0.000 1.035 91 S CA 1.933 60.125 58.200 -0.014 0.000 1.025 91 S CB -0.550 62.636 63.200 -0.024 0.000 0.902 91 S HN 0.671 nan 8.310 nan 0.000 0.440 92 G N 1.100 109.882 108.800 -0.031 0.000 2.432 92 G HA2 -0.138 3.840 3.960 0.030 0.000 0.219 92 G HA3 -0.138 3.840 3.960 0.030 0.000 0.219 92 G C 1.377 176.248 174.900 -0.049 0.000 1.135 92 G CA 0.696 45.768 45.100 -0.046 0.000 0.767 92 G HN 0.383 nan 8.290 nan 0.000 0.550 93 L N 0.339 121.549 121.223 -0.022 0.000 2.131 93 L HA 0.241 4.598 4.340 0.030 0.000 0.206 93 L C 2.692 179.515 176.870 -0.079 0.000 1.087 93 L CA 1.529 56.354 54.840 -0.024 0.000 0.767 93 L CB -0.467 41.608 42.059 0.026 0.000 0.917 93 L HN 0.180 nan 8.230 nan 0.000 0.441 94 R N 0.123 120.577 120.500 -0.077 0.000 2.096 94 R HA -0.076 4.281 4.340 0.030 0.000 0.235 94 R C 2.154 178.323 176.300 -0.218 0.000 1.127 94 R CA 1.600 57.608 56.100 -0.153 0.000 0.968 94 R CB -0.799 29.460 30.300 -0.068 0.000 0.861 94 R HN 0.427 nan 8.270 nan 0.000 0.440 95 A N -0.201 122.514 122.820 -0.175 0.000 1.940 95 A HA -0.130 4.208 4.320 0.030 0.000 0.219 95 A C 2.287 179.735 177.584 -0.226 0.000 1.176 95 A CA 1.871 53.771 52.037 -0.228 0.000 0.631 95 A CB -0.734 18.125 19.000 -0.235 0.000 0.814 95 A HN 0.198 nan 8.150 nan 0.000 0.446 96 V N -0.222 119.579 119.914 -0.187 0.000 2.343 96 V HA -0.254 3.884 4.120 0.030 0.000 0.247 96 V C 3.037 178.994 176.094 -0.228 0.000 1.051 96 V CA 1.955 64.154 62.300 -0.168 0.000 1.036 96 V CB -1.338 30.417 31.823 -0.113 0.000 0.654 96 V HN 0.624 nan 8.190 nan 0.000 0.451 97 A N -0.162 122.440 122.820 -0.364 0.000 1.902 97 A HA -0.150 4.188 4.320 0.030 0.000 0.217 97 A C 2.228 179.511 177.584 -0.502 0.000 1.181 97 A CA 1.763 53.422 52.037 -0.630 0.000 0.623 97 A CB -0.568 17.579 19.000 -1.422 0.000 0.818 97 A HN 0.502 nan 8.150 nan 0.000 0.443 98 L N -0.680 120.318 121.223 -0.375 0.000 2.079 98 L HA -0.155 4.203 4.340 0.030 0.000 0.210 98 L C 2.800 179.630 176.870 -0.066 0.000 1.081 98 L CA 1.100 55.852 54.840 -0.148 0.000 0.752 98 L CB -0.732 41.309 42.059 -0.031 0.000 0.896 98 L HN 0.504 nan 8.230 nan 0.000 0.433 99 G N -0.553 108.177 108.800 -0.117 0.000 2.402 99 G HA2 -0.286 3.692 3.960 0.030 0.000 0.216 99 G HA3 -0.286 3.692 3.960 0.030 0.000 0.216 99 G C 1.603 176.472 174.900 -0.052 0.000 1.162 99 G CA 0.598 45.653 45.100 -0.075 0.000 0.777 99 G HN 0.188 nan 8.290 nan 0.000 0.539 100 M N 0.494 120.042 119.600 -0.086 0.000 2.149 100 M HA -0.110 4.388 4.480 0.030 0.000 0.261 100 M C 2.361 178.649 176.300 -0.021 0.000 1.064 100 M CA 1.705 56.972 55.300 -0.054 0.000 1.102 100 M CB -0.626 31.930 32.600 -0.072 0.000 1.369 100 M HN 0.331 nan 8.290 nan 0.000 0.408 101 Q N -0.492 119.292 119.800 -0.028 0.000 2.230 101 Q HA -0.145 4.213 4.340 0.030 0.000 0.202 101 Q C 2.008 178.028 176.000 0.033 0.000 0.963 101 Q CA 1.041 56.854 55.803 0.018 0.000 0.866 101 Q CB 0.002 28.755 28.738 0.024 0.000 0.931 101 Q HN 0.568 nan 8.270 nan 0.000 0.452 102 Q N 0.405 120.228 119.800 0.038 0.000 2.124 102 Q HA -0.126 4.232 4.340 0.030 0.000 0.202 102 Q C 2.023 178.044 176.000 0.034 0.000 0.977 102 Q CA 1.247 57.081 55.803 0.051 0.000 0.850 102 Q CB -0.175 28.609 28.738 0.077 0.000 0.901 102 Q HN 0.476 nan 8.270 nan 0.000 0.429 103 I N 0.556 121.140 120.570 0.024 0.000 2.286 103 I HA -0.164 4.024 4.170 0.030 0.000 0.245 103 I C 2.361 178.491 176.117 0.022 0.000 1.104 103 I CA 0.833 62.144 61.300 0.020 0.000 1.397 103 I CB -0.458 37.549 38.000 0.012 0.000 1.072 103 I HN 0.038 nan 8.210 nan 0.000 0.417 104 A N 0.917 123.752 122.820 0.026 0.000 1.908 104 A HA -0.232 4.106 4.320 0.030 0.000 0.218 104 A C 2.322 179.924 177.584 0.029 0.000 1.181 104 A CA 2.455 54.511 52.037 0.031 0.000 0.627 104 A CB -1.234 17.791 19.000 0.042 0.000 0.818 104 A HN 0.521 nan 8.150 nan 0.000 0.445 105 T N -4.117 110.455 114.554 0.030 0.000 3.169 105 T HA 0.396 4.764 4.350 0.030 0.000 0.250 105 T C 1.314 176.026 174.700 0.021 0.000 1.111 105 T CA 1.014 63.130 62.100 0.026 0.000 1.010 105 T CB -0.139 68.746 68.868 0.028 0.000 0.984 105 T HN 1.748 nan 8.240 nan 0.000 0.537 106 G N 1.624 110.436 108.800 0.020 0.000 2.148 106 G HA2 -0.247 3.731 3.960 0.030 0.000 0.254 106 G HA3 -0.247 3.731 3.960 0.030 0.000 0.254 106 G C 0.498 175.409 174.900 0.017 0.000 0.981 106 G CA 0.304 45.414 45.100 0.017 0.000 0.670 106 G HN 0.560 nan 8.290 nan 0.000 0.528 107 D N 0.159 120.572 120.400 0.021 0.000 2.289 107 D HA 0.399 5.056 4.640 0.030 0.000 0.207 107 D C 1.377 177.693 176.300 0.027 0.000 0.966 107 D CA 1.455 55.468 54.000 0.022 0.000 0.868 107 D CB 0.386 41.200 40.800 0.024 0.000 0.943 107 D HN 0.974 nan 8.370 nan 0.000 0.514 108 A N -0.734 122.102 122.820 0.028 0.000 2.594 108 A HA 0.541 4.879 4.320 0.030 0.000 0.291 108 A C 0.348 177.945 177.584 0.021 0.000 1.105 108 A CA -0.439 51.614 52.037 0.028 0.000 0.694 108 A CB 1.704 20.727 19.000 0.038 0.000 1.291 108 A HN -0.125 nan 8.150 nan 0.000 0.410 109 S N -0.470 115.240 115.700 0.017 0.000 2.545 109 S HA 0.395 4.883 4.470 0.030 0.000 0.232 109 S C 0.248 174.854 174.600 0.010 0.000 1.070 109 S CA 0.521 58.729 58.200 0.013 0.000 0.923 109 S CB 0.045 63.252 63.200 0.012 0.000 0.806 109 S HN 0.529 nan 8.310 nan 0.000 0.506 110 I N 2.633 123.209 120.570 0.010 0.000 2.468 110 I HA 0.404 4.591 4.170 0.030 0.000 0.285 110 I C -1.523 174.595 176.117 0.002 0.000 1.039 110 I CA -0.389 60.914 61.300 0.005 0.000 1.074 110 I CB 1.852 39.855 38.000 0.005 0.000 1.228 110 I HN 0.058 nan 8.210 nan 0.000 0.436 111 I N 6.687 127.252 120.570 -0.008 0.000 2.509 111 I HA 0.414 4.602 4.170 0.030 0.000 0.293 111 I C -0.176 175.919 176.117 -0.036 0.000 1.020 111 I CA -0.864 60.423 61.300 -0.022 0.000 1.088 111 I CB 2.342 40.326 38.000 -0.027 0.000 1.267 111 I HN 0.101 nan 8.210 nan 0.000 0.430 112 V N 5.096 124.980 119.914 -0.049 0.000 2.370 112 V HA 0.783 4.921 4.120 0.030 0.000 0.283 112 V C 0.254 176.287 176.094 -0.101 0.000 1.023 112 V CA -0.425 61.840 62.300 -0.058 0.000 0.857 112 V CB 1.391 33.188 31.823 -0.043 0.000 0.985 112 V HN 0.897 nan 8.190 nan 0.000 0.443 113 A N 3.608 126.367 122.820 -0.102 0.000 2.475 113 A HA 1.046 5.384 4.320 0.030 0.000 0.301 113 A C 0.125 177.640 177.584 -0.116 0.000 1.059 113 A CA 0.142 52.091 52.037 -0.146 0.000 0.710 113 A CB 2.131 21.033 19.000 -0.163 0.000 1.288 113 A HN 1.376 nan 8.150 nan 0.000 0.408 114 G N -0.416 108.304 108.800 -0.135 0.000 2.512 114 G HA2 0.656 4.634 3.960 0.030 0.000 0.181 114 G HA3 0.656 4.634 3.960 0.030 0.000 0.181 114 G C -0.178 174.658 174.900 -0.105 0.000 1.173 114 G CA 0.503 45.544 45.100 -0.097 0.000 0.988 114 G HN 1.981 nan 8.290 nan 0.000 0.485 115 G N -0.761 107.992 108.800 -0.079 0.000 2.687 115 G HA2 0.802 4.780 3.960 0.030 0.000 0.291 115 G HA3 0.802 4.780 3.960 0.030 0.000 0.291 115 G C -0.749 174.108 174.900 -0.072 0.000 1.420 115 G CA 0.062 45.115 45.100 -0.079 0.000 0.796 115 G HN 1.605 nan 8.290 nan 0.000 0.485 116 M N -0.767 118.789 119.600 -0.072 0.000 2.471 116 M HA 0.888 5.386 4.480 0.030 0.000 0.284 116 M C -1.959 174.298 176.300 -0.072 0.000 1.203 116 M CA -0.887 54.365 55.300 -0.079 0.000 0.915 116 M CB 2.694 35.244 32.600 -0.083 0.000 1.734 116 M HN 0.506 nan 8.290 nan 0.000 0.485 117 E N 0.868 121.019 120.200 -0.081 0.000 2.354 117 E HA 0.490 4.858 4.350 0.030 0.000 0.283 117 E C -1.953 174.612 176.600 -0.059 0.000 0.938 117 E CA -0.190 56.171 56.400 -0.064 0.000 0.777 117 E CB 2.490 32.149 29.700 -0.068 0.000 1.222 117 E HN 0.730 nan 8.360 nan 0.000 0.423 118 S N 5.244 120.923 115.700 -0.035 0.000 2.532 118 S HA 0.280 4.768 4.470 0.030 0.000 0.256 118 S C 0.746 175.370 174.600 0.040 0.000 1.298 118 S CA -0.392 57.805 58.200 -0.005 0.000 1.166 118 S CB 0.121 63.305 63.200 -0.027 0.000 1.022 118 S HN 0.719 nan 8.310 nan 0.000 0.480 119 M N 2.041 121.686 119.600 0.075 0.000 2.159 119 M HA -0.071 4.426 4.480 0.030 0.000 0.263 119 M C 2.306 178.786 176.300 0.299 0.000 1.063 119 M CA 1.305 56.690 55.300 0.141 0.000 1.110 119 M CB -0.513 32.141 32.600 0.090 0.000 1.374 119 M HN 0.585 nan 8.290 nan 0.000 0.411 120 S N 0.458 116.306 115.700 0.246 0.000 2.365 120 S HA -0.116 4.372 4.470 0.030 0.000 0.225 120 S C 1.752 176.364 174.600 0.020 0.000 1.039 120 S CA 1.280 59.496 58.200 0.027 0.000 1.033 120 S CB -0.189 62.960 63.200 -0.086 0.000 0.887 120 S HN 0.430 nan 8.310 nan 0.000 0.447 121 M N 0.940 120.561 119.600 0.035 0.000 2.618 121 M HA 0.258 4.755 4.480 0.030 0.000 0.240 121 M C 0.819 177.149 176.300 0.050 0.000 1.123 121 M CA -0.131 55.187 55.300 0.030 0.000 1.060 121 M CB -1.544 31.067 32.600 0.018 0.000 1.535 121 M HN 0.176 nan 8.290 nan 0.000 0.507 122 A N 3.473 126.333 122.820 0.067 0.000 2.520 122 A HA 0.328 4.665 4.320 0.030 0.000 0.245 122 A C -1.947 175.671 177.584 0.057 0.000 1.072 122 A CA -0.639 51.429 52.037 0.052 0.000 0.761 122 A CB -0.679 18.349 19.000 0.047 0.000 1.004 122 A HN 0.171 nan 8.150 nan 0.000 0.499 123 P HA 0.424 nan 4.420 nan 0.000 0.283 123 P C -0.915 176.412 177.300 0.046 0.000 1.278 123 P CA -0.476 62.679 63.100 0.092 0.000 0.834 123 P CB 0.804 32.555 31.700 0.084 0.000 1.150 124 H N -1.053 118.051 119.070 0.057 0.000 2.511 124 H HA 0.448 5.022 4.556 0.030 0.000 0.346 124 H C 0.345 175.713 175.328 0.067 0.000 1.128 124 H CA 0.244 56.330 56.048 0.062 0.000 1.342 124 H CB 0.362 30.159 29.762 0.058 0.000 1.470 124 H HN 0.621 nan 8.280 nan 0.000 0.546 125 C N 0.801 120.200 119.300 0.165 0.000 3.236 125 C HA 0.991 5.469 4.460 0.030 0.000 0.312 125 C C -0.823 174.265 174.990 0.163 0.000 1.374 125 C CA -0.642 58.458 59.018 0.138 0.000 1.455 125 C CB 0.808 28.601 27.740 0.088 0.000 1.834 125 C HN 1.016 nan 8.230 nan 0.000 0.460 126 A N 0.301 123.213 122.820 0.153 0.000 2.589 126 A HA 0.650 4.988 4.320 0.030 0.000 0.296 126 A C -1.138 176.501 177.584 0.091 0.000 1.062 126 A CA -0.250 51.881 52.037 0.157 0.000 0.686 126 A CB 0.727 19.884 19.000 0.262 0.000 1.282 126 A HN 1.338 nan 8.150 nan 0.000 0.404 127 H N 2.955 122.016 119.070 -0.016 0.000 2.944 127 H HA 0.402 4.976 4.556 0.029 0.000 0.278 127 H C -0.587 174.667 175.328 -0.123 0.000 1.083 127 H CA 0.344 56.361 56.048 -0.052 0.000 1.479 127 H CB 0.511 30.250 29.762 -0.039 0.000 1.486 127 H HN 0.536 nan 8.280 nan 0.000 0.493 128 L N 5.116 126.047 121.223 -0.487 0.000 3.016 128 L HA 0.194 4.552 4.340 0.030 0.000 0.267 128 L C 2.252 178.862 176.870 -0.433 0.000 1.182 128 L CA -0.127 54.439 54.840 -0.457 0.000 0.997 128 L CB 0.254 42.142 42.059 -0.284 0.000 1.354 128 L HN 0.543 nan 8.230 nan 0.000 0.569 129 R N 0.469 120.628 120.500 -0.568 0.000 2.092 129 R HA -0.048 4.310 4.340 0.030 0.000 0.231 129 R C 2.177 178.345 176.300 -0.220 0.000 1.119 129 R CA 1.448 57.370 56.100 -0.296 0.000 0.970 129 R CB -0.297 29.909 30.300 -0.156 0.000 0.864 129 R HN 0.360 nan 8.270 nan 0.000 0.440 130 G N 0.247 108.882 108.800 -0.276 0.000 2.511 130 G HA2 0.183 4.160 3.960 0.030 0.000 0.217 130 G HA3 0.183 4.160 3.960 0.030 0.000 0.217 130 G C 0.548 175.368 174.900 -0.132 0.000 1.133 130 G CA 0.494 45.517 45.100 -0.129 0.000 0.792 130 G HN 0.605 nan 8.290 nan 0.000 0.539 131 G N -1.769 106.912 108.800 -0.198 0.000 2.746 131 G HA2 0.042 4.020 3.960 0.030 0.000 0.685 131 G HA3 0.042 4.020 3.960 0.030 0.000 0.685 131 G C -0.700 174.094 174.900 -0.176 0.000 1.350 131 G CA -0.415 44.582 45.100 -0.172 0.000 0.837 131 G HN 0.893 nan 8.290 nan 0.000 0.564 132 V N 2.568 122.384 119.914 -0.163 0.000 2.289 132 V HA 0.314 4.452 4.120 0.030 0.000 0.272 132 V C 1.318 177.390 176.094 -0.035 0.000 1.026 132 V CA -0.578 61.650 62.300 -0.120 0.000 0.807 132 V CB 1.167 32.880 31.823 -0.183 0.000 1.044 132 V HN 0.774 nan 8.190 nan 0.000 0.443 133 K N 2.794 123.181 120.400 -0.023 0.000 2.103 133 K HA 0.035 4.373 4.320 0.030 0.000 0.207 133 K C 0.482 177.090 176.600 0.014 0.000 1.048 133 K CA 1.446 57.729 56.287 -0.006 0.000 0.930 133 K CB 0.156 32.653 32.500 -0.005 0.000 0.716 133 K HN 0.704 nan 8.250 nan 0.000 0.444 134 M N -2.025 117.591 119.600 0.028 0.000 2.484 134 M HA 0.366 4.863 4.480 0.030 0.000 0.292 134 M C -1.433 174.902 176.300 0.059 0.000 1.123 134 M CA 0.200 55.525 55.300 0.041 0.000 0.910 134 M CB 2.108 34.725 32.600 0.029 0.000 1.782 134 M HN 0.272 nan 8.290 nan 0.000 0.512 135 G N 2.462 111.306 108.800 0.073 0.000 2.570 135 G HA2 -0.001 3.977 3.960 0.030 0.000 0.686 135 G HA3 -0.001 3.977 3.960 0.030 0.000 0.686 135 G C -1.745 173.233 174.900 0.129 0.000 1.257 135 G CA -0.622 44.527 45.100 0.081 0.000 0.846 135 G HN 0.853 nan 8.290 nan 0.000 0.627 136 D N -0.366 120.091 120.400 0.095 0.000 2.357 136 D HA 0.653 5.311 4.640 0.030 0.000 0.242 136 D C 0.517 176.927 176.300 0.182 0.000 1.153 136 D CA 1.026 55.070 54.000 0.074 0.000 0.918 136 D CB 0.699 41.501 40.800 0.004 0.000 1.181 136 D HN 0.776 nan 8.370 nan 0.000 0.435 137 F N -2.290 117.672 119.950 0.019 0.000 2.645 137 F HA 0.530 5.074 4.527 0.029 0.000 0.310 137 F C -0.818 175.001 175.800 0.032 0.000 1.102 137 F CA -1.238 56.778 58.000 0.026 0.000 0.952 137 F CB 1.280 40.294 39.000 0.024 0.000 1.326 137 F HN -0.119 nan 8.300 nan 0.000 0.456 138 K N 2.810 123.315 120.400 0.174 0.000 2.183 138 K HA 0.431 4.768 4.320 0.030 0.000 0.274 138 K C -0.736 175.968 176.600 0.174 0.000 1.009 138 K CA -0.888 55.445 56.287 0.076 0.000 0.888 138 K CB 1.370 33.934 32.500 0.107 0.000 1.078 138 K HN 0.566 nan 8.250 nan 0.000 0.459 139 M N 4.243 123.892 119.600 0.081 0.000 2.105 139 M HA 0.239 4.736 4.480 0.030 0.000 0.350 139 M C -0.207 176.229 176.300 0.226 0.000 1.308 139 M CA -0.482 54.927 55.300 0.181 0.000 1.108 139 M CB 0.339 33.008 32.600 0.114 0.000 1.622 139 M HN 0.356 nan 8.290 nan 0.000 0.468 140 I N 2.961 123.646 120.570 0.192 0.000 2.371 140 I HA 0.090 4.278 4.170 0.030 0.000 0.290 140 I C 0.540 176.651 176.117 -0.009 0.000 1.028 140 I CA -0.417 60.950 61.300 0.111 0.000 1.345 140 I CB 0.731 38.778 38.000 0.079 0.000 1.407 140 I HN 0.497 nan 8.210 nan 0.000 0.501 141 D N 5.353 125.674 120.400 -0.132 0.000 2.342 141 D HA -0.018 4.640 4.640 0.030 0.000 0.260 141 D C 1.460 177.637 176.300 -0.205 0.000 1.278 141 D CA 0.082 53.806 54.000 -0.460 0.000 0.910 141 D CB 1.037 41.650 40.800 -0.311 0.000 1.079 141 D HN 0.698 nan 8.370 nan 0.000 0.496 142 T N 1.367 115.817 114.554 -0.173 0.000 2.881 142 T HA -0.232 4.136 4.350 0.030 0.000 0.270 142 T C 1.996 176.658 174.700 -0.062 0.000 1.068 142 T CA 0.775 62.830 62.100 -0.075 0.000 1.131 142 T CB -0.168 68.676 68.868 -0.040 0.000 0.871 142 T HN 0.490 nan 8.240 nan 0.000 0.479 143 M N 0.386 119.946 119.600 -0.067 0.000 2.086 143 M HA -0.053 4.444 4.480 0.030 0.000 0.261 143 M C 1.833 178.106 176.300 -0.046 0.000 1.067 143 M CA 1.786 57.060 55.300 -0.044 0.000 1.116 143 M CB -0.221 32.370 32.600 -0.016 0.000 1.348 143 M HN 0.178 nan 8.290 nan 0.000 0.407 144 I N 0.460 121.011 120.570 -0.031 0.000 2.286 144 I HA -0.201 3.987 4.170 0.030 0.000 0.245 144 I C 2.358 178.469 176.117 -0.010 0.000 1.104 144 I CA 1.364 62.671 61.300 0.013 0.000 1.397 144 I CB -1.454 36.582 38.000 0.061 0.000 1.072 144 I HN 0.321 nan 8.210 nan 0.000 0.417 145 K N 1.442 121.829 120.400 -0.022 0.000 2.031 145 K HA -0.121 4.217 4.320 0.030 0.000 0.205 145 K C 1.444 178.015 176.600 -0.049 0.000 1.049 145 K CA 1.616 57.887 56.287 -0.027 0.000 0.939 145 K CB -0.101 32.387 32.500 -0.020 0.000 0.717 145 K HN 0.145 nan 8.250 nan 0.000 0.438 146 D N -1.278 119.093 120.400 -0.049 0.000 2.346 146 D HA 0.095 4.752 4.640 0.030 0.000 0.206 146 D C 1.453 177.716 176.300 -0.060 0.000 1.001 146 D CA 0.955 54.923 54.000 -0.054 0.000 0.871 146 D CB 0.597 41.372 40.800 -0.041 0.000 0.943 146 D HN 0.436 nan 8.370 nan 0.000 0.518 147 G N -0.099 108.660 108.800 -0.068 0.000 2.641 147 G HA2 0.107 4.085 3.960 0.030 0.000 0.207 147 G HA3 0.107 4.085 3.960 0.030 0.000 0.207 147 G C 1.307 176.143 174.900 -0.107 0.000 1.137 147 G CA -0.062 44.988 45.100 -0.083 0.000 0.824 147 G HN 0.187 nan 8.290 nan 0.000 0.547 148 L N 0.761 121.907 121.223 -0.129 0.000 2.966 148 L HA 0.300 4.658 4.340 0.030 0.000 0.262 148 L C 0.066 176.745 176.870 -0.318 0.000 1.165 148 L CA 0.091 54.776 54.840 -0.260 0.000 0.978 148 L CB 1.188 43.070 42.059 -0.294 0.000 1.337 148 L HN -0.061 nan 8.230 nan 0.000 0.563 149 T N -0.064 114.405 114.554 -0.142 0.000 2.795 149 T HA 0.176 4.544 4.350 0.030 0.000 0.282 149 T C -0.563 174.094 174.700 -0.071 0.000 0.980 149 T CA -0.329 61.730 62.100 -0.068 0.000 1.012 149 T CB 1.992 70.850 68.868 -0.017 0.000 0.936 149 T HN -0.030 nan 8.240 nan 0.000 0.457 150 D N 1.842 122.225 120.400 -0.028 0.000 2.390 150 D HA 0.358 5.016 4.640 0.030 0.000 0.249 150 D C 1.001 177.185 176.300 -0.194 0.000 1.144 150 D CA -0.255 53.713 54.000 -0.054 0.000 0.880 150 D CB 0.767 41.600 40.800 0.054 0.000 1.182 150 D HN 0.532 nan 8.370 nan 0.000 0.451 151 A N 3.244 125.816 122.820 -0.413 0.000 2.119 151 A HA -0.003 4.335 4.320 0.030 0.000 0.216 151 A C 1.279 178.430 177.584 -0.722 0.000 1.152 151 A CA 0.601 52.276 52.037 -0.603 0.000 0.708 151 A CB -0.423 18.118 19.000 -0.765 0.000 0.805 151 A HN 0.621 nan 8.150 nan 0.000 0.460 152 F N -2.656 117.197 119.950 -0.161 0.000 2.317 152 F HA 0.142 4.687 4.527 0.029 0.000 0.290 152 F C 1.738 177.213 175.800 -0.542 0.000 1.075 152 F CA 0.700 58.496 58.000 -0.341 0.000 1.380 152 F CB -0.505 38.272 39.000 -0.373 0.000 1.093 152 F HN 0.220 nan 8.300 nan 0.000 0.524 153 Y N -0.619 119.565 120.300 -0.194 0.000 2.458 153 Y HA 0.398 4.965 4.550 0.029 0.000 0.254 153 Y C 2.029 177.638 175.900 -0.486 0.000 1.120 153 Y CA 0.254 58.080 58.100 -0.457 0.000 1.282 153 Y CB 0.190 38.069 38.460 -0.968 0.000 1.109 153 Y HN 0.160 nan 8.280 nan 0.000 0.526 154 G N -0.215 108.446 108.800 -0.231 0.000 2.199 154 G HA2 -0.331 3.647 3.960 0.030 0.000 0.254 154 G HA3 -0.331 3.647 3.960 0.030 0.000 0.254 154 G C -0.052 174.870 174.900 0.037 0.000 0.982 154 G CA 0.352 45.399 45.100 -0.089 0.000 0.632 154 G HN 0.385 nan 8.290 nan 0.000 0.529 155 Y N 0.112 120.479 120.300 0.112 0.000 2.432 155 Y HA 0.810 5.378 4.550 0.029 0.000 0.322 155 Y C 0.617 176.572 175.900 0.093 0.000 1.246 155 Y CA -2.657 55.507 58.100 0.106 0.000 1.268 155 Y CB 0.294 38.807 38.460 0.089 0.000 1.276 155 Y HN 0.274 nan 8.280 nan 0.000 0.499 156 H N 2.529 121.747 119.070 0.246 0.000 2.757 156 H HA 0.067 4.641 4.556 0.030 0.000 0.370 156 H C 1.076 176.390 175.328 -0.025 0.000 1.172 156 H CA 0.052 56.159 56.048 0.097 0.000 1.426 156 H CB 1.074 30.895 29.762 0.098 0.000 1.438 156 H HN 0.809 nan 8.280 nan 0.000 0.612 157 M N 2.938 122.419 119.600 -0.198 0.000 2.195 157 M HA -0.137 4.361 4.480 0.030 0.000 0.260 157 M C 2.345 178.402 176.300 -0.404 0.000 1.066 157 M CA 1.486 56.722 55.300 -0.107 0.000 1.089 157 M CB -1.586 31.045 32.600 0.052 0.000 1.377 157 M HN 0.804 nan 8.290 nan 0.000 0.411 158 G N -0.463 107.991 108.800 -0.578 0.000 2.442 158 G HA2 -0.214 3.764 3.960 0.030 0.000 0.219 158 G HA3 -0.214 3.764 3.960 0.030 0.000 0.219 158 G C 1.553 175.789 174.900 -1.107 0.000 1.141 158 G CA 1.550 45.606 45.100 -1.741 0.000 0.763 158 G HN 0.423 nan 8.290 nan 0.000 0.554 159 T N 1.026 115.163 114.554 -0.695 0.000 2.821 159 T HA -0.149 4.218 4.350 0.030 0.000 0.267 159 T C 2.825 177.189 174.700 -0.560 0.000 1.046 159 T CA 2.115 63.868 62.100 -0.577 0.000 1.139 159 T CB -0.567 67.844 68.868 -0.762 0.000 0.871 159 T HN 0.608 nan 8.240 nan 0.000 0.454 160 T N 0.944 115.245 114.554 -0.422 0.000 2.833 160 T HA -0.004 4.364 4.350 0.030 0.000 0.269 160 T C 2.215 176.727 174.700 -0.314 0.000 1.054 160 T CA 1.156 63.105 62.100 -0.252 0.000 1.135 160 T CB -0.520 68.303 68.868 -0.075 0.000 0.869 160 T HN 0.320 nan 8.240 nan 0.000 0.466 161 A N 1.751 124.245 122.820 -0.544 0.000 1.933 161 A HA -0.070 4.268 4.320 0.030 0.000 0.218 161 A C 2.475 179.873 177.584 -0.310 0.000 1.175 161 A CA 1.403 53.129 52.037 -0.519 0.000 0.628 161 A CB -0.520 17.871 19.000 -1.016 0.000 0.814 161 A HN 0.475 nan 8.150 nan 0.000 0.444 162 E N 0.546 120.561 120.200 -0.309 0.000 2.077 162 E HA -0.164 4.204 4.350 0.030 0.000 0.193 162 E C 1.729 178.245 176.600 -0.140 0.000 0.989 162 E CA 1.094 57.386 56.400 -0.181 0.000 0.800 162 E CB -0.466 29.129 29.700 -0.175 0.000 0.746 162 E HN 0.571 nan 8.360 nan 0.000 0.452 163 N N 0.562 119.154 118.700 -0.181 0.000 2.094 163 N HA -0.139 4.618 4.740 0.030 0.000 0.191 163 N C 1.976 177.471 175.510 -0.025 0.000 1.023 163 N CA 0.955 53.936 53.050 -0.114 0.000 0.857 163 N CB -0.470 37.936 38.487 -0.136 0.000 1.013 163 N HN 0.023 nan 8.380 nan 0.000 0.426 164 V N 1.120 121.020 119.914 -0.023 0.000 2.488 164 V HA -0.059 4.078 4.120 0.030 0.000 0.246 164 V C 2.337 178.504 176.094 0.121 0.000 1.046 164 V CA 1.392 63.740 62.300 0.079 0.000 1.053 164 V CB -0.872 30.927 31.823 -0.038 0.000 0.679 164 V HN 0.281 nan 8.190 nan 0.000 0.458 165 A N -0.030 122.801 122.820 0.018 0.000 1.917 165 A HA -0.285 4.053 4.320 0.030 0.000 0.219 165 A C 2.293 179.914 177.584 0.063 0.000 1.182 165 A CA 2.225 54.282 52.037 0.034 0.000 0.633 165 A CB -0.404 18.589 19.000 -0.011 0.000 0.819 165 A HN 0.550 nan 8.150 nan 0.000 0.448 166 K N -1.209 119.212 120.400 0.034 0.000 2.031 166 K HA -0.109 4.229 4.320 0.030 0.000 0.205 166 K C 2.409 179.026 176.600 0.028 0.000 1.049 166 K CA 1.351 57.649 56.287 0.018 0.000 0.939 166 K CB -0.174 32.319 32.500 -0.012 0.000 0.717 166 K HN 0.586 nan 8.250 nan 0.000 0.438 167 Q N -0.592 119.243 119.800 0.058 0.000 2.096 167 Q HA -0.173 4.185 4.340 0.030 0.000 0.204 167 Q C 0.946 176.877 176.000 -0.115 0.000 0.982 167 Q CA 1.596 57.395 55.803 -0.007 0.000 0.850 167 Q CB 0.067 28.834 28.738 0.049 0.000 0.901 167 Q HN 0.372 nan 8.270 nan 0.000 0.422 168 W N 0.414 121.690 121.300 -0.041 0.000 3.278 168 W HA 0.217 4.896 4.660 0.031 0.000 0.308 168 W C -0.225 176.276 176.519 -0.029 0.000 1.253 168 W CA -0.195 57.129 57.345 -0.036 0.000 1.759 168 W CB 0.324 29.760 29.460 -0.041 0.000 1.093 168 W HN 0.095 nan 8.180 nan 0.000 0.648 169 Q N 0.598 120.459 119.800 0.102 0.000 2.443 169 Q HA -0.211 4.147 4.340 0.030 0.000 0.337 169 Q C -0.566 175.482 176.000 0.080 0.000 1.401 169 Q CA 0.425 56.264 55.803 0.060 0.000 0.943 169 Q CB -1.954 26.797 28.738 0.022 0.000 1.177 169 Q HN 0.317 nan 8.270 nan 0.000 0.394 170 L N 1.139 122.415 121.223 0.089 0.000 2.264 170 L HA 0.338 4.696 4.340 0.030 0.000 0.289 170 L C 0.995 177.892 176.870 0.044 0.000 1.044 170 L CA -0.467 54.413 54.840 0.066 0.000 0.807 170 L CB 1.287 43.375 42.059 0.050 0.000 1.192 170 L HN 0.267 nan 8.230 nan 0.000 0.425 171 S N 2.275 118.000 115.700 0.042 0.000 2.614 171 S HA 0.193 4.681 4.470 0.030 0.000 0.265 171 S C 1.000 175.623 174.600 0.039 0.000 1.303 171 S CA -0.609 57.613 58.200 0.037 0.000 1.000 171 S CB 1.580 64.802 63.200 0.037 0.000 0.935 171 S HN 0.699 nan 8.310 nan 0.000 0.551 172 R N 0.959 121.481 120.500 0.037 0.000 2.091 172 R HA -0.120 4.238 4.340 0.030 0.000 0.238 172 R C 1.223 177.553 176.300 0.050 0.000 1.136 172 R CA 2.348 58.474 56.100 0.043 0.000 0.959 172 R CB -1.127 29.194 30.300 0.036 0.000 0.856 172 R HN 0.794 nan 8.270 nan 0.000 0.437 173 D N 0.072 120.499 120.400 0.045 0.000 2.117 173 D HA -0.177 4.480 4.640 0.030 0.000 0.197 173 D C 1.663 178.001 176.300 0.064 0.000 0.987 173 D CA 1.494 55.524 54.000 0.049 0.000 0.829 173 D CB -0.285 40.540 40.800 0.041 0.000 0.961 173 D HN 0.518 nan 8.370 nan 0.000 0.460 174 E N 0.473 120.712 120.200 0.065 0.000 2.051 174 E HA -0.206 4.161 4.350 0.030 0.000 0.192 174 E C 1.976 178.642 176.600 0.111 0.000 0.991 174 E CA 0.925 57.375 56.400 0.082 0.000 0.799 174 E CB 0.102 29.842 29.700 0.066 0.000 0.748 174 E HN 0.302 nan 8.360 nan 0.000 0.449 175 Q N 0.151 120.002 119.800 0.085 0.000 2.096 175 Q HA -0.191 4.167 4.340 0.030 0.000 0.204 175 Q C 1.869 177.963 176.000 0.158 0.000 0.982 175 Q CA 1.625 57.488 55.803 0.101 0.000 0.850 175 Q CB -0.026 28.755 28.738 0.071 0.000 0.901 175 Q HN 0.315 nan 8.270 nan 0.000 0.422 176 D N 0.307 120.777 120.400 0.117 0.000 2.117 176 D HA -0.094 4.563 4.640 0.030 0.000 0.198 176 D C 1.804 178.169 176.300 0.108 0.000 0.982 176 D CA 1.246 55.309 54.000 0.105 0.000 0.828 176 D CB -0.270 40.572 40.800 0.070 0.000 0.967 176 D HN 0.246 nan 8.370 nan 0.000 0.464 177 A N 0.498 123.383 122.820 0.108 0.000 1.883 177 A HA -0.209 4.129 4.320 0.030 0.000 0.217 177 A C 2.155 179.810 177.584 0.118 0.000 1.186 177 A CA 1.239 53.333 52.037 0.094 0.000 0.624 177 A CB -1.113 17.941 19.000 0.090 0.000 0.822 177 A HN 0.281 nan 8.150 nan 0.000 0.444 178 F N 0.772 120.738 119.950 0.026 0.000 2.134 178 F HA -0.058 4.487 4.527 0.029 0.000 0.299 178 F C 2.538 178.351 175.800 0.021 0.000 1.097 178 F CA 1.290 59.305 58.000 0.025 0.000 1.264 178 F CB -0.351 38.668 39.000 0.032 0.000 1.001 178 F HN 0.266 nan 8.300 nan 0.000 0.479 179 A N 0.027 122.996 122.820 0.249 0.000 1.865 179 A HA -0.174 4.163 4.320 0.030 0.000 0.217 179 A C 2.264 179.845 177.584 -0.005 0.000 1.191 179 A CA 2.240 54.354 52.037 0.128 0.000 0.623 179 A CB -1.454 17.637 19.000 0.151 0.000 0.826 179 A HN 0.263 nan 8.150 nan 0.000 0.444 180 V N 0.009 119.925 119.914 0.002 0.000 2.392 180 V HA -0.285 3.853 4.120 0.030 0.000 0.249 180 V C 3.021 179.070 176.094 -0.074 0.000 1.059 180 V CA 2.018 64.301 62.300 -0.030 0.000 1.051 180 V CB -1.416 30.401 31.823 -0.010 0.000 0.658 180 V HN 0.638 nan 8.190 nan 0.000 0.455 181 A N -0.696 122.056 122.820 -0.112 0.000 1.902 181 A HA -0.244 4.093 4.320 0.030 0.000 0.217 181 A C 2.551 180.010 177.584 -0.208 0.000 1.181 181 A CA 2.234 54.173 52.037 -0.164 0.000 0.623 181 A CB -0.827 18.049 19.000 -0.208 0.000 0.818 181 A HN 0.469 nan 8.150 nan 0.000 0.443 182 S N -0.967 114.565 115.700 -0.281 0.000 2.353 182 S HA -0.225 4.262 4.470 0.030 0.000 0.222 182 S C 2.258 176.788 174.600 -0.116 0.000 1.035 182 S CA 1.689 59.754 58.200 -0.225 0.000 1.025 182 S CB -0.398 62.675 63.200 -0.211 0.000 0.902 182 S HN 0.601 nan 8.310 nan 0.000 0.440 183 Q N 0.990 120.732 119.800 -0.096 0.000 2.077 183 Q HA -0.145 4.212 4.340 0.030 0.000 0.206 183 Q C 1.986 177.933 176.000 -0.087 0.000 0.989 183 Q CA 1.815 57.570 55.803 -0.080 0.000 0.853 183 Q CB -0.943 27.750 28.738 -0.075 0.000 0.907 183 Q HN 0.703 nan 8.270 nan 0.000 0.418 184 N N 0.206 118.852 118.700 -0.090 0.000 2.188 184 N HA -0.107 4.651 4.740 0.030 0.000 0.184 184 N C 1.782 177.237 175.510 -0.092 0.000 1.018 184 N CA 0.654 53.649 53.050 -0.092 0.000 0.858 184 N CB 0.055 38.495 38.487 -0.079 0.000 0.989 184 N HN 0.195 nan 8.380 nan 0.000 0.426 185 K N 0.923 121.269 120.400 -0.089 0.000 2.026 185 K HA -0.052 4.286 4.320 0.030 0.000 0.208 185 K C 2.215 178.786 176.600 -0.049 0.000 1.048 185 K CA 1.202 57.442 56.287 -0.078 0.000 0.929 185 K CB -0.138 32.311 32.500 -0.084 0.000 0.713 185 K HN 0.127 nan 8.250 nan 0.000 0.439 186 A N 1.603 124.422 122.820 -0.002 0.000 1.902 186 A HA -0.242 4.096 4.320 0.030 0.000 0.217 186 A C 2.100 179.721 177.584 0.061 0.000 1.181 186 A CA 1.695 53.806 52.037 0.123 0.000 0.623 186 A CB -0.519 18.551 19.000 0.117 0.000 0.818 186 A HN 0.413 nan 8.150 nan 0.000 0.443 187 E N -0.112 120.041 120.200 -0.078 0.000 2.049 187 E HA -0.201 4.167 4.350 0.030 0.000 0.198 187 E C 2.205 178.703 176.600 -0.170 0.000 1.007 187 E CA 1.294 57.557 56.400 -0.227 0.000 0.809 187 E CB -0.294 29.199 29.700 -0.345 0.000 0.749 187 E HN 0.526 nan 8.360 nan 0.000 0.450 188 A N 1.205 123.943 122.820 -0.136 0.000 1.883 188 A HA -0.169 4.169 4.320 0.030 0.000 0.217 188 A C 2.418 179.909 177.584 -0.154 0.000 1.186 188 A CA 2.204 54.166 52.037 -0.125 0.000 0.624 188 A CB -0.916 18.020 19.000 -0.107 0.000 0.822 188 A HN 0.446 nan 8.150 nan 0.000 0.444 189 A N -0.897 121.802 122.820 -0.202 0.000 1.902 189 A HA -0.233 4.105 4.320 0.030 0.000 0.217 189 A C 2.229 179.548 177.584 -0.442 0.000 1.181 189 A CA 1.914 53.718 52.037 -0.389 0.000 0.623 189 A CB -0.624 18.020 19.000 -0.595 0.000 0.818 189 A HN 0.695 nan 8.150 nan 0.000 0.443 190 Q N -0.197 119.470 119.800 -0.222 0.000 2.050 190 Q HA -0.207 4.151 4.340 0.030 0.000 0.202 190 Q C 2.001 177.987 176.000 -0.024 0.000 0.980 190 Q CA 1.856 57.662 55.803 0.005 0.000 0.840 190 Q CB -0.165 28.705 28.738 0.219 0.000 0.898 190 Q HN 0.652 nan 8.270 nan 0.000 0.424 191 K N 0.162 120.534 120.400 -0.047 0.000 2.063 191 K HA -0.160 4.178 4.320 0.030 0.000 0.208 191 K C 1.496 178.066 176.600 -0.050 0.000 1.048 191 K CA 1.460 57.728 56.287 -0.031 0.000 0.928 191 K CB -0.021 32.454 32.500 -0.043 0.000 0.713 191 K HN 0.296 nan 8.250 nan 0.000 0.442 192 D N -0.963 119.381 120.400 -0.092 0.000 2.363 192 D HA -0.000 4.657 4.640 0.030 0.000 0.220 192 D C 1.044 177.288 176.300 -0.094 0.000 0.994 192 D CA 0.938 54.883 54.000 -0.092 0.000 0.890 192 D CB 0.522 41.254 40.800 -0.113 0.000 0.906 192 D HN 0.460 nan 8.370 nan 0.000 0.530 193 G N 0.923 109.660 108.800 -0.106 0.000 2.159 193 G HA2 -0.334 3.644 3.960 0.030 0.000 0.227 193 G HA3 -0.334 3.644 3.960 0.030 0.000 0.227 193 G C 1.185 176.006 174.900 -0.131 0.000 0.986 193 G CA 0.063 45.115 45.100 -0.081 0.000 0.651 193 G HN 0.308 nan 8.290 nan 0.000 0.523 194 R N -0.846 119.500 120.500 -0.257 0.000 2.241 194 R HA 0.075 4.432 4.340 0.030 0.000 0.224 194 R C 1.568 177.693 176.300 -0.293 0.000 1.101 194 R CA 1.294 57.207 56.100 -0.312 0.000 0.995 194 R CB -0.266 29.789 30.300 -0.408 0.000 0.870 194 R HN 0.450 nan 8.270 nan 0.000 0.463 195 F N 0.472 120.399 119.950 -0.039 0.000 2.776 195 F HA 0.122 4.665 4.527 0.026 0.000 0.300 195 F C 2.088 177.831 175.800 -0.096 0.000 1.116 195 F CA 0.011 57.977 58.000 -0.057 0.000 1.375 195 F CB -0.201 38.782 39.000 -0.027 0.000 1.109 195 F HN -0.133 nan 8.300 nan 0.000 0.585 196 K N 0.742 121.164 120.400 0.035 0.000 2.063 196 K HA -0.187 4.150 4.320 0.030 0.000 0.208 196 K C 1.478 178.012 176.600 -0.110 0.000 1.048 196 K CA 1.977 58.256 56.287 -0.014 0.000 0.928 196 K CB -0.085 32.404 32.500 -0.018 0.000 0.713 196 K HN 0.045 nan 8.250 nan 0.000 0.442 197 D N 0.605 120.887 120.400 -0.196 0.000 2.097 197 D HA -0.187 4.471 4.640 0.030 0.000 0.197 197 D C 1.895 177.731 176.300 -0.773 0.000 0.984 197 D CA 1.594 55.375 54.000 -0.365 0.000 0.826 197 D CB -0.144 40.470 40.800 -0.310 0.000 0.973 197 D HN 0.574 nan 8.370 nan 0.000 0.460 198 E N 0.523 120.210 120.200 -0.855 0.000 2.107 198 E HA -0.096 4.272 4.350 0.030 0.000 0.191 198 E C 0.833 177.271 176.600 -0.270 0.000 0.982 198 E CA 0.353 56.265 56.400 -0.813 0.000 0.809 198 E CB -0.067 29.416 29.700 -0.362 0.000 0.756 198 E HN 0.219 nan 8.360 nan 0.000 0.459 199 I N 2.442 122.928 120.570 -0.139 0.000 2.496 199 I HA 0.047 4.235 4.170 0.030 0.000 0.285 199 I C -0.210 175.891 176.117 -0.027 0.000 1.080 199 I CA -0.487 60.791 61.300 -0.037 0.000 1.404 199 I CB 1.655 39.665 38.000 0.017 0.000 1.403 199 I HN -0.012 nan 8.210 nan 0.000 0.539 200 V N 9.221 129.144 119.914 0.015 0.000 2.394 200 V HA 0.437 4.575 4.120 0.030 0.000 0.282 200 V C -2.187 173.956 176.094 0.082 0.000 1.031 200 V CA -2.069 60.253 62.300 0.037 0.000 0.881 200 V CB 1.714 33.562 31.823 0.042 0.000 0.982 200 V HN 0.531 nan 8.190 nan 0.000 0.451 201 P HA 0.167 nan 4.420 nan 0.000 0.268 201 P C -1.363 176.029 177.300 0.153 0.000 1.205 201 P CA 0.242 63.409 63.100 0.111 0.000 0.771 201 P CB 0.198 31.933 31.700 0.059 0.000 0.858 202 F N 3.788 123.783 119.950 0.074 0.000 2.467 202 F HA 0.426 4.964 4.527 0.018 0.000 0.336 202 F C -0.691 175.159 175.800 0.083 0.000 1.123 202 F CA -1.043 56.989 58.000 0.054 0.000 0.964 202 F CB 0.821 39.840 39.000 0.031 0.000 1.136 202 F HN 0.078 nan 8.300 nan 0.000 0.447 203 I N 7.468 127.647 120.570 -0.651 0.000 2.301 203 I HA 0.181 4.369 4.170 0.030 0.000 0.292 203 I C -0.353 175.475 176.117 -0.480 0.000 1.046 203 I CA -0.615 60.443 61.300 -0.403 0.000 1.282 203 I CB 0.859 38.669 38.000 -0.316 0.000 1.409 203 I HN 0.230 nan 8.210 nan 0.000 0.484 204 V N 8.051 127.952 119.914 -0.022 0.000 2.389 204 V HA 0.153 4.291 4.120 0.030 0.000 0.264 204 V C 0.734 176.847 176.094 0.031 0.000 1.049 204 V CA -0.794 61.590 62.300 0.140 0.000 0.932 204 V CB 0.131 32.125 31.823 0.285 0.000 1.011 204 V HN 0.558 nan 8.190 nan 0.000 0.475 205 K N 4.319 124.720 120.400 0.002 0.000 2.297 205 K HA 0.512 4.850 4.320 0.030 0.000 0.286 205 K C 0.618 177.227 176.600 0.015 0.000 1.053 205 K CA -0.085 56.194 56.287 -0.014 0.000 0.940 205 K CB 1.824 34.305 32.500 -0.031 0.000 1.019 205 K HN 0.766 nan 8.250 nan 0.000 0.475 206 G N 1.868 110.673 108.800 0.009 0.000 3.099 206 G HA2 0.208 4.186 3.960 0.030 0.000 0.151 206 G HA3 0.208 4.186 3.960 0.030 0.000 0.151 206 G C 0.549 175.453 174.900 0.007 0.000 1.265 206 G CA -0.268 44.840 45.100 0.014 0.000 0.981 206 G HN 0.531 nan 8.290 nan 0.000 0.601 207 R N -0.743 119.760 120.500 0.006 0.000 2.342 207 R HA 0.230 4.588 4.340 0.030 0.000 0.179 207 R C 0.808 177.108 176.300 0.001 0.000 0.989 207 R CA 0.254 56.355 56.100 0.003 0.000 1.125 207 R CB -0.113 30.189 30.300 0.004 0.000 1.211 207 R HN 0.363 nan 8.270 nan 0.000 0.568 208 K N 1.586 121.987 120.400 0.001 0.000 2.969 208 K HA 0.412 4.749 4.320 0.030 0.000 0.222 208 K C -0.357 176.242 176.600 -0.001 0.000 1.172 208 K CA 0.251 56.537 56.287 -0.001 0.000 1.192 208 K CB 0.988 33.487 32.500 -0.001 0.000 1.111 208 K HN 0.495 nan 8.250 nan 0.000 0.457 209 G N 1.191 109.991 108.800 -0.001 0.000 2.397 209 G HA2 -0.087 3.890 3.960 0.030 0.000 0.453 209 G HA3 -0.087 3.890 3.960 0.030 0.000 0.453 209 G C -1.693 173.206 174.900 -0.001 0.000 1.579 209 G CA -1.109 43.990 45.100 -0.002 0.000 0.906 209 G HN 0.058 nan 8.290 nan 0.000 0.675 210 D N 0.012 120.408 120.400 -0.006 0.000 2.313 210 D HA 0.665 5.322 4.640 0.030 0.000 0.247 210 D C 0.512 176.812 176.300 -0.000 0.000 1.094 210 D CA 0.326 54.321 54.000 -0.009 0.000 0.925 210 D CB 1.592 42.375 40.800 -0.027 0.000 1.188 210 D HN 0.446 nan 8.370 nan 0.000 0.430 211 I N 0.548 121.126 120.570 0.013 0.000 2.533 211 I HA 0.149 4.337 4.170 0.030 0.000 0.290 211 I C -0.212 175.930 176.117 0.042 0.000 1.056 211 I CA -0.519 60.796 61.300 0.026 0.000 1.057 211 I CB 2.250 40.273 38.000 0.038 0.000 1.240 211 I HN 0.008 nan 8.210 nan 0.000 0.423 212 T N 5.467 120.041 114.554 0.034 0.000 2.744 212 T HA 0.400 4.768 4.350 0.030 0.000 0.291 212 T C -0.216 174.534 174.700 0.083 0.000 0.957 212 T CA -0.393 61.737 62.100 0.051 0.000 1.002 212 T CB 1.100 69.982 68.868 0.023 0.000 0.919 212 T HN 0.171 nan 8.240 nan 0.000 0.468 213 V N 4.857 124.868 119.914 0.162 0.000 2.333 213 V HA 0.329 4.466 4.120 0.030 0.000 0.274 213 V C 0.234 176.428 176.094 0.168 0.000 1.028 213 V CA -0.689 61.701 62.300 0.149 0.000 0.851 213 V CB 1.074 33.011 31.823 0.190 0.000 1.000 213 V HN 0.998 nan 8.190 nan 0.000 0.456 214 D N 2.683 123.140 120.400 0.095 0.000 2.582 214 D HA 0.442 5.100 4.640 0.030 0.000 0.246 214 D C 0.018 176.360 176.300 0.069 0.000 1.334 214 D CA 0.059 54.112 54.000 0.089 0.000 0.805 214 D CB 0.946 41.787 40.800 0.069 0.000 1.087 214 D HN 0.547 nan 8.370 nan 0.000 0.499 215 A N 0.076 122.926 122.820 0.049 0.000 2.414 215 A HA 0.485 4.822 4.320 0.030 0.000 0.306 215 A C -0.920 176.671 177.584 0.011 0.000 1.054 215 A CA -0.818 51.248 52.037 0.049 0.000 0.724 215 A CB 1.230 20.264 19.000 0.056 0.000 1.267 215 A HN -0.004 nan 8.150 nan 0.000 0.418 216 D N 2.231 122.636 120.400 0.008 0.000 2.389 216 D HA 0.028 4.685 4.640 0.030 0.000 0.263 216 D C 1.118 177.430 176.300 0.019 0.000 1.255 216 D CA 0.605 54.592 54.000 -0.022 0.000 0.914 216 D CB 0.877 41.617 40.800 -0.101 0.000 1.116 216 D HN 0.774 nan 8.370 nan 0.000 0.502 217 E N 2.063 122.262 120.200 -0.001 0.000 2.478 217 E HA -0.167 4.201 4.350 0.030 0.000 0.194 217 E C 1.094 177.749 176.600 0.092 0.000 1.045 217 E CA 0.101 56.508 56.400 0.012 0.000 0.868 217 E CB -0.044 29.623 29.700 -0.055 0.000 0.885 217 E HN 0.459 nan 8.360 nan 0.000 0.505 218 Y N 1.655 121.943 120.300 -0.021 0.000 2.517 218 Y HA 0.258 4.825 4.550 0.029 0.000 0.281 218 Y C 0.557 176.476 175.900 0.031 0.000 1.125 218 Y CA -0.529 57.573 58.100 0.003 0.000 1.283 218 Y CB 0.297 38.757 38.460 0.001 0.000 1.042 218 Y HN -0.092 nan 8.280 nan 0.000 0.547 219 I N 4.277 124.856 120.570 0.014 0.000 2.587 219 I HA 0.009 4.197 4.170 0.030 0.000 0.284 219 I C 0.033 176.186 176.117 0.060 0.000 1.134 219 I CA 0.286 61.584 61.300 -0.004 0.000 1.410 219 I CB 0.322 38.375 38.000 0.088 0.000 1.392 219 I HN 0.088 nan 8.210 nan 0.000 0.545 220 R N 5.190 125.675 120.500 -0.024 0.000 2.265 220 R HA 0.463 4.820 4.340 0.030 0.000 0.319 220 R C -0.935 175.445 176.300 0.134 0.000 1.006 220 R CA -0.914 55.208 56.100 0.036 0.000 0.880 220 R CB 0.626 30.886 30.300 -0.068 0.000 1.077 220 R HN 0.443 nan 8.270 nan 0.000 0.454 221 H N 1.131 120.171 119.070 -0.049 0.000 2.610 221 H HA 0.246 4.819 4.556 0.029 0.000 0.336 221 H C 1.227 176.536 175.328 -0.032 0.000 1.087 221 H CA 0.453 56.482 56.048 -0.032 0.000 1.405 221 H CB 1.368 31.117 29.762 -0.022 0.000 1.460 221 H HN 0.982 nan 8.280 nan 0.000 0.538 222 G N 1.626 110.454 108.800 0.047 0.000 2.249 222 G HA2 -0.195 3.783 3.960 0.030 0.000 0.273 222 G HA3 -0.195 3.783 3.960 0.030 0.000 0.273 222 G C 0.426 175.329 174.900 0.004 0.000 1.036 222 G CA 0.114 45.225 45.100 0.018 0.000 0.824 222 G HN 0.924 nan 8.290 nan 0.000 0.504 223 A N 0.310 123.124 122.820 -0.010 0.000 2.546 223 A HA 0.606 4.943 4.320 0.030 0.000 0.243 223 A C 1.065 178.641 177.584 -0.013 0.000 1.063 223 A CA 1.281 53.309 52.037 -0.016 0.000 0.757 223 A CB 0.173 19.154 19.000 -0.032 0.000 0.991 223 A HN 1.899 nan 8.150 nan 0.000 0.503 224 T N 0.747 115.297 114.554 -0.007 0.000 2.925 224 T HA 0.445 4.813 4.350 0.030 0.000 0.285 224 T C 0.920 175.621 174.700 0.001 0.000 1.021 224 T CA -0.665 61.433 62.100 -0.003 0.000 1.042 224 T CB 1.023 69.891 68.868 -0.000 0.000 1.037 224 T HN 0.473 nan 8.240 nan 0.000 0.481 225 L N 1.167 122.393 121.223 0.004 0.000 2.046 225 L HA 0.007 4.364 4.340 0.030 0.000 0.208 225 L C 1.929 178.807 176.870 0.013 0.000 1.077 225 L CA 1.946 56.793 54.840 0.012 0.000 0.747 225 L CB -1.190 40.877 42.059 0.013 0.000 0.896 225 L HN 0.771 nan 8.230 nan 0.000 0.432 226 D N -0.748 119.657 120.400 0.010 0.000 2.133 226 D HA -0.221 4.437 4.640 0.030 0.000 0.192 226 D C 2.418 178.723 176.300 0.009 0.000 1.001 226 D CA 1.824 55.829 54.000 0.009 0.000 0.844 226 D CB -0.352 40.452 40.800 0.006 0.000 0.944 226 D HN 0.559 nan 8.370 nan 0.000 0.447 227 S N -0.566 115.139 115.700 0.007 0.000 2.402 227 S HA -0.150 4.337 4.470 0.030 0.000 0.229 227 S C 1.933 176.540 174.600 0.011 0.000 1.021 227 S CA 0.914 59.118 58.200 0.007 0.000 0.974 227 S CB -0.170 63.032 63.200 0.003 0.000 0.800 227 S HN 0.070 nan 8.310 nan 0.000 0.484 228 M N 2.237 121.846 119.600 0.015 0.000 2.156 228 M HA 0.334 4.832 4.480 0.030 0.000 0.264 228 M C 2.290 178.606 176.300 0.027 0.000 1.067 228 M CA 1.390 56.705 55.300 0.025 0.000 1.131 228 M CB -0.946 31.673 32.600 0.031 0.000 1.368 228 M HN 0.420 nan 8.290 nan 0.000 0.416 229 A N -0.341 122.493 122.820 0.023 0.000 1.972 229 A HA -0.163 4.175 4.320 0.030 0.000 0.219 229 A C 2.064 179.657 177.584 0.016 0.000 1.169 229 A CA 1.570 53.620 52.037 0.022 0.000 0.635 229 A CB -0.662 18.350 19.000 0.019 0.000 0.810 229 A HN 0.538 nan 8.150 nan 0.000 0.446 230 K N -0.511 119.896 120.400 0.013 0.000 2.459 230 K HA 0.201 4.539 4.320 0.030 0.000 0.193 230 K C -0.074 176.530 176.600 0.006 0.000 1.030 230 K CA -0.101 56.191 56.287 0.008 0.000 1.026 230 K CB -0.163 32.341 32.500 0.006 0.000 0.809 230 K HN 0.442 nan 8.250 nan 0.000 0.504 231 L N 1.317 122.546 121.223 0.009 0.000 2.452 231 L HA 0.130 4.488 4.340 0.030 0.000 0.267 231 L C 0.523 177.392 176.870 -0.001 0.000 1.188 231 L CA -0.316 54.526 54.840 0.004 0.000 0.821 231 L CB 0.300 42.365 42.059 0.011 0.000 1.102 231 L HN -0.060 nan 8.230 nan 0.000 0.470 232 R N 1.567 122.058 120.500 -0.015 0.000 2.486 232 R HA 0.344 4.702 4.340 0.030 0.000 0.286 232 R C -2.314 173.965 176.300 -0.036 0.000 0.999 232 R CA -1.475 54.612 56.100 -0.022 0.000 0.993 232 R CB 0.831 31.113 30.300 -0.030 0.000 1.084 232 R HN 0.305 nan 8.270 nan 0.000 0.487 233 P HA -0.064 nan 4.420 nan 0.000 0.264 233 P C -0.693 176.536 177.300 -0.119 0.000 1.183 233 P CA 0.478 63.557 63.100 -0.035 0.000 0.763 233 P CB 0.903 32.597 31.700 -0.009 0.000 0.807 234 A N 1.756 124.431 122.820 -0.242 0.000 2.252 234 A HA 0.191 4.528 4.320 0.030 0.000 0.213 234 A C 0.842 177.917 177.584 -0.848 0.000 1.188 234 A CA 0.614 52.300 52.037 -0.585 0.000 0.863 234 A CB -0.497 18.006 19.000 -0.828 0.000 0.893 234 A HN 0.499 nan 8.150 nan 0.000 0.495 235 F N -1.072 118.841 119.950 -0.062 0.000 2.784 235 F HA 0.302 4.847 4.527 0.029 0.000 0.316 235 F C 0.125 175.885 175.800 -0.068 0.000 1.026 235 F CA -0.528 57.424 58.000 -0.080 0.000 1.188 235 F CB 0.753 39.687 39.000 -0.111 0.000 0.999 235 F HN 0.055 nan 8.300 nan 0.000 0.605 236 D N 0.166 120.623 120.400 0.095 0.000 2.696 236 D HA 0.249 4.906 4.640 0.030 0.000 0.251 236 D C 0.345 176.652 176.300 0.011 0.000 1.188 236 D CA -0.193 53.829 54.000 0.037 0.000 0.876 236 D CB 2.014 42.825 40.800 0.018 0.000 1.334 236 D HN -0.201 nan 8.370 nan 0.000 0.540 237 K N 1.259 121.661 120.400 0.003 0.000 2.362 237 K HA -0.054 4.283 4.320 0.030 0.000 0.200 237 K C 0.861 177.459 176.600 -0.003 0.000 1.046 237 K CA 0.822 57.106 56.287 -0.006 0.000 0.952 237 K CB 0.151 32.649 32.500 -0.004 0.000 0.753 237 K HN 0.541 nan 8.250 nan 0.000 0.466 238 E N -0.793 119.407 120.200 0.001 0.000 2.939 238 E HA 0.256 4.624 4.350 0.030 0.000 0.215 238 E C 0.326 176.928 176.600 0.003 0.000 1.025 238 E CA -0.560 55.840 56.400 0.001 0.000 1.259 238 E CB 0.598 30.299 29.700 0.001 0.000 1.228 238 E HN 0.091 nan 8.360 nan 0.000 0.443 239 G N -0.136 108.669 108.800 0.008 0.000 2.671 239 G HA2 0.257 4.235 3.960 0.030 0.000 0.275 239 G HA3 0.257 4.235 3.960 0.030 0.000 0.275 239 G C 0.180 175.092 174.900 0.021 0.000 1.368 239 G CA 0.009 45.117 45.100 0.014 0.000 1.044 239 G HN 0.106 nan 8.290 nan 0.000 0.543 240 T N -1.722 112.851 114.554 0.031 0.000 2.986 240 T HA 0.235 4.602 4.350 0.030 0.000 0.264 240 T C 0.039 174.781 174.700 0.070 0.000 0.964 240 T CA 0.019 62.144 62.100 0.041 0.000 0.895 240 T CB 0.123 69.009 68.868 0.030 0.000 1.163 240 T HN 0.198 nan 8.240 nan 0.000 0.517 241 V N 3.775 123.750 119.914 0.102 0.000 2.407 241 V HA 0.606 4.744 4.120 0.030 0.000 0.278 241 V C 0.585 176.805 176.094 0.211 0.000 1.037 241 V CA -0.385 62.026 62.300 0.186 0.000 0.900 241 V CB 0.922 32.858 31.823 0.188 0.000 0.983 241 V HN 0.624 nan 8.190 nan 0.000 0.459 242 T N 1.563 116.231 114.554 0.191 0.000 2.864 242 T HA 0.684 5.052 4.350 0.030 0.000 0.289 242 T C 1.030 175.806 174.700 0.126 0.000 1.082 242 T CA -0.047 62.106 62.100 0.087 0.000 1.009 242 T CB 1.999 70.901 68.868 0.057 0.000 1.234 242 T HN 0.597 nan 8.240 nan 0.000 0.526 243 A N 0.120 122.965 122.820 0.043 0.000 2.019 243 A HA 0.234 4.572 4.320 0.030 0.000 0.219 243 A C 2.236 179.888 177.584 0.113 0.000 1.164 243 A CA 1.784 53.867 52.037 0.076 0.000 0.644 243 A CB -1.519 17.498 19.000 0.028 0.000 0.805 243 A HN 1.121 nan 8.150 nan 0.000 0.449 244 G N 0.714 109.568 108.800 0.090 0.000 2.408 244 G HA2 -0.165 3.813 3.960 0.030 0.000 0.215 244 G HA3 -0.165 3.813 3.960 0.030 0.000 0.215 244 G C 1.023 175.990 174.900 0.112 0.000 1.156 244 G CA 1.017 46.166 45.100 0.081 0.000 0.793 244 G HN 0.764 nan 8.290 nan 0.000 0.535 245 N N 0.126 118.917 118.700 0.152 0.000 2.214 245 N HA 0.480 5.238 4.740 0.030 0.000 0.214 245 N C 0.241 175.896 175.510 0.242 0.000 1.132 245 N CA 0.174 53.335 53.050 0.185 0.000 0.856 245 N CB 0.488 39.078 38.487 0.171 0.000 1.020 245 N HN 0.293 nan 8.380 nan 0.000 0.509 246 A N -0.762 122.206 122.820 0.248 0.000 2.311 246 A HA 0.710 5.048 4.320 0.030 0.000 0.334 246 A C 0.248 177.866 177.584 0.057 0.000 1.139 246 A CA -0.658 51.500 52.037 0.201 0.000 0.830 246 A CB 1.126 20.376 19.000 0.417 0.000 1.234 246 A HN 0.198 nan 8.150 nan 0.000 0.483 247 S N -0.884 114.733 115.700 -0.139 0.000 2.633 247 S HA 0.593 5.081 4.470 0.030 0.000 0.257 247 S C 0.717 175.352 174.600 0.059 0.000 1.265 247 S CA 0.275 58.469 58.200 -0.009 0.000 0.980 247 S CB 0.532 63.662 63.200 -0.117 0.000 1.017 247 S HN 1.324 nan 8.310 nan 0.000 0.577 248 G N -0.470 108.346 108.800 0.028 0.000 3.075 248 G HA2 0.628 4.606 3.960 0.030 0.000 0.253 248 G HA3 0.628 4.606 3.960 0.030 0.000 0.253 248 G C -1.561 173.191 174.900 -0.247 0.000 1.353 248 G CA -0.840 44.167 45.100 -0.155 0.000 1.051 248 G HN 0.670 nan 8.290 nan 0.000 0.553 249 L N 0.735 121.746 121.223 -0.354 0.000 2.287 249 L HA 0.497 4.854 4.340 0.030 0.000 0.287 249 L C -0.677 176.051 176.870 -0.236 0.000 1.022 249 L CA -0.634 53.984 54.840 -0.369 0.000 0.814 249 L CB 1.559 43.152 42.059 -0.777 0.000 1.217 249 L HN 0.468 nan 8.230 nan 0.000 0.420 250 N N 1.024 119.645 118.700 -0.132 0.000 2.610 250 N HA 0.514 5.272 4.740 0.030 0.000 0.264 250 N C -1.850 173.670 175.510 0.017 0.000 1.348 250 N CA -0.936 52.074 53.050 -0.067 0.000 0.819 250 N CB 1.946 40.343 38.487 -0.151 0.000 1.521 250 N HN 0.384 nan 8.380 nan 0.000 0.497 251 D N -0.364 120.077 120.400 0.069 0.000 2.350 251 D HA 0.766 5.424 4.640 0.030 0.000 0.245 251 D C -0.097 176.273 176.300 0.116 0.000 1.036 251 D CA -0.311 53.748 54.000 0.098 0.000 0.848 251 D CB 1.928 42.847 40.800 0.197 0.000 1.307 251 D HN 0.653 nan 8.370 nan 0.000 0.469 252 G N -0.804 107.988 108.800 -0.014 0.000 2.328 252 G HA2 0.618 4.596 3.960 0.030 0.000 0.295 252 G HA3 0.618 4.596 3.960 0.030 0.000 0.295 252 G C -1.951 172.872 174.900 -0.129 0.000 1.413 252 G CA -0.244 44.817 45.100 -0.064 0.000 0.817 252 G HN 0.621 nan 8.290 nan 0.000 0.546 253 A N -1.200 121.538 122.820 -0.136 0.000 2.566 253 A HA 1.170 5.507 4.320 0.030 0.000 0.292 253 A C -0.287 177.262 177.584 -0.059 0.000 1.112 253 A CA 0.143 52.116 52.037 -0.107 0.000 0.707 253 A CB 1.649 20.564 19.000 -0.142 0.000 1.302 253 A HN 2.664 nan 8.150 nan 0.000 0.409 254 A N -0.718 122.076 122.820 -0.043 0.000 2.594 254 A HA 0.952 5.290 4.320 0.030 0.000 0.296 254 A C -0.614 176.960 177.584 -0.017 0.000 1.056 254 A CA 0.231 52.260 52.037 -0.013 0.000 0.693 254 A CB 0.691 19.692 19.000 0.002 0.000 1.278 254 A HN 2.711 nan 8.150 nan 0.000 0.408 255 A N -0.046 122.776 122.820 0.003 0.000 2.599 255 A HA 1.066 5.404 4.320 0.030 0.000 0.290 255 A C -0.588 177.002 177.584 0.010 0.000 1.101 255 A CA -0.043 51.988 52.037 -0.010 0.000 0.674 255 A CB 0.955 19.941 19.000 -0.023 0.000 1.277 255 A HN 2.673 nan 8.150 nan 0.000 0.419 256 A N 0.077 122.890 122.820 -0.012 0.000 2.449 256 A HA 0.706 5.044 4.320 0.030 0.000 0.302 256 A C -1.119 176.454 177.584 -0.019 0.000 1.048 256 A CA -0.374 51.658 52.037 -0.009 0.000 0.708 256 A CB 1.181 20.167 19.000 -0.022 0.000 1.274 256 A HN 1.677 nan 8.150 nan 0.000 0.410 257 L N 3.525 124.743 121.223 -0.009 0.000 2.264 257 L HA 0.659 5.017 4.340 0.030 0.000 0.289 257 L C -1.387 175.474 176.870 -0.016 0.000 1.044 257 L CA -0.598 54.235 54.840 -0.012 0.000 0.807 257 L CB 0.433 42.491 42.059 -0.000 0.000 1.192 257 L HN 0.686 nan 8.230 nan 0.000 0.425 258 L N 6.537 127.747 121.223 -0.021 0.000 2.334 258 L HA 0.691 5.049 4.340 0.030 0.000 0.273 258 L C -0.093 176.771 176.870 -0.010 0.000 1.013 258 L CA -0.651 54.178 54.840 -0.019 0.000 0.816 258 L CB 1.899 43.941 42.059 -0.028 0.000 1.278 258 L HN 0.767 nan 8.230 nan 0.000 0.431 259 M N -0.097 119.500 119.600 -0.005 0.000 2.949 259 M HA 0.455 4.953 4.480 0.030 0.000 0.270 259 M C -0.684 175.618 176.300 0.003 0.000 1.221 259 M CA -0.793 54.508 55.300 0.001 0.000 0.818 259 M CB 2.002 34.603 32.600 0.002 0.000 1.635 259 M HN 0.463 nan 8.290 nan 0.000 0.492 260 S N -0.321 115.383 115.700 0.007 0.000 2.579 260 S HA 0.127 4.615 4.470 0.030 0.000 0.275 260 S C 0.684 175.290 174.600 0.010 0.000 1.345 260 S CA 0.470 58.676 58.200 0.010 0.000 1.031 260 S CB 1.213 64.420 63.200 0.011 0.000 0.892 260 S HN 0.963 nan 8.310 nan 0.000 0.529 261 E N 1.939 122.147 120.200 0.012 0.000 2.085 261 E HA -0.201 4.167 4.350 0.030 0.000 0.194 261 E C 2.153 178.760 176.600 0.012 0.000 0.994 261 E CA 1.376 57.784 56.400 0.013 0.000 0.801 261 E CB -0.616 29.094 29.700 0.017 0.000 0.743 261 E HN 0.878 nan 8.360 nan 0.000 0.453 262 A N 0.815 123.642 122.820 0.012 0.000 1.933 262 A HA -0.250 4.088 4.320 0.030 0.000 0.218 262 A C 2.019 179.608 177.584 0.010 0.000 1.175 262 A CA 1.842 53.886 52.037 0.011 0.000 0.628 262 A CB -0.592 18.415 19.000 0.011 0.000 0.814 262 A HN 0.403 nan 8.150 nan 0.000 0.444 263 E N 0.123 120.329 120.200 0.009 0.000 2.072 263 E HA -0.053 4.315 4.350 0.030 0.000 0.191 263 E C 1.992 178.596 176.600 0.008 0.000 0.985 263 E CA 1.455 57.860 56.400 0.008 0.000 0.801 263 E CB -0.390 29.315 29.700 0.008 0.000 0.750 263 E HN 0.471 nan 8.360 nan 0.000 0.452 264 A N 0.146 122.970 122.820 0.007 0.000 1.933 264 A HA -0.192 4.146 4.320 0.030 0.000 0.218 264 A C 2.398 179.986 177.584 0.007 0.000 1.175 264 A CA 1.893 53.933 52.037 0.006 0.000 0.628 264 A CB -1.010 17.993 19.000 0.005 0.000 0.814 264 A HN 0.352 nan 8.150 nan 0.000 0.444 265 S N -0.561 115.144 115.700 0.008 0.000 2.355 265 S HA -0.189 4.299 4.470 0.030 0.000 0.222 265 S C 2.186 176.791 174.600 0.008 0.000 1.031 265 S CA 1.316 59.521 58.200 0.008 0.000 0.993 265 S CB -0.377 62.828 63.200 0.009 0.000 0.859 265 S HN 0.618 nan 8.310 nan 0.000 0.453 266 R N 0.439 120.943 120.500 0.008 0.000 2.113 266 R HA -0.083 4.275 4.340 0.030 0.000 0.244 266 R C 2.446 178.750 176.300 0.007 0.000 1.142 266 R CA 1.863 57.967 56.100 0.008 0.000 0.953 266 R CB -0.355 29.950 30.300 0.008 0.000 0.860 266 R HN 0.425 nan 8.270 nan 0.000 0.438 267 R N -0.622 119.882 120.500 0.007 0.000 2.299 267 R HA 0.052 4.409 4.340 0.030 0.000 0.197 267 R C 1.048 177.353 176.300 0.008 0.000 0.971 267 R CA 0.542 56.646 56.100 0.008 0.000 1.030 267 R CB 0.331 30.636 30.300 0.008 0.000 0.932 267 R HN 0.451 nan 8.270 nan 0.000 0.477 268 G N 1.481 110.285 108.800 0.008 0.000 2.176 268 G HA2 -0.276 3.702 3.960 0.030 0.000 0.252 268 G HA3 -0.276 3.702 3.960 0.030 0.000 0.252 268 G C 0.093 174.998 174.900 0.008 0.000 1.024 268 G CA -0.168 44.937 45.100 0.008 0.000 0.755 268 G HN 0.243 nan 8.290 nan 0.000 0.507 269 I N 0.168 120.743 120.570 0.008 0.000 2.395 269 I HA 0.279 4.467 4.170 0.030 0.000 0.289 269 I C 0.631 176.751 176.117 0.005 0.000 1.023 269 I CA -0.653 60.652 61.300 0.007 0.000 1.350 269 I CB 1.485 39.489 38.000 0.006 0.000 1.409 269 I HN 0.059 nan 8.210 nan 0.000 0.507 270 Q N 8.954 128.757 119.800 0.004 0.000 2.441 270 Q HA 0.370 4.728 4.340 0.030 0.000 0.234 270 Q C -2.437 173.557 176.000 -0.009 0.000 1.078 270 Q CA -2.008 53.795 55.803 -0.000 0.000 0.907 270 Q CB 0.548 29.287 28.738 0.002 0.000 1.269 270 Q HN 0.236 nan 8.270 nan 0.000 0.502 271 P HA 0.030 nan 4.420 nan 0.000 0.274 271 P C 0.139 177.411 177.300 -0.045 0.000 1.237 271 P CA -0.545 62.540 63.100 -0.025 0.000 0.793 271 P CB 0.770 32.461 31.700 -0.015 0.000 0.977 272 L N -0.046 121.130 121.223 -0.078 0.000 2.376 272 L HA 0.258 4.616 4.340 0.030 0.000 0.219 272 L C 1.215 178.035 176.870 -0.082 0.000 1.133 272 L CA 1.205 55.968 54.840 -0.128 0.000 0.816 272 L CB -1.573 40.351 42.059 -0.225 0.000 0.933 272 L HN 0.714 nan 8.230 nan 0.000 0.449 273 G N -1.129 107.646 108.800 -0.042 0.000 2.361 273 G HA2 0.253 4.231 3.960 0.030 0.000 0.299 273 G HA3 0.253 4.231 3.960 0.030 0.000 0.299 273 G C -1.280 173.626 174.900 0.011 0.000 1.544 273 G CA -0.961 44.135 45.100 -0.007 0.000 0.860 273 G HN -0.053 nan 8.290 nan 0.000 0.610 274 R N 0.518 121.041 120.500 0.038 0.000 2.346 274 R HA 0.617 4.975 4.340 0.030 0.000 0.311 274 R C -0.060 176.270 176.300 0.050 0.000 0.983 274 R CA -0.847 55.278 56.100 0.042 0.000 0.880 274 R CB 0.744 31.078 30.300 0.056 0.000 1.100 274 R HN 0.420 nan 8.270 nan 0.000 0.453 275 I N 6.626 127.217 120.570 0.034 0.000 2.406 275 I HA -0.015 4.173 4.170 0.030 0.000 0.293 275 I C 1.565 177.695 176.117 0.023 0.000 1.101 275 I CA -0.261 61.060 61.300 0.035 0.000 1.334 275 I CB 1.240 39.258 38.000 0.031 0.000 1.421 275 I HN 0.617 nan 8.210 nan 0.000 0.513 276 V N 2.631 122.535 119.914 -0.018 0.000 2.725 276 V HA 0.137 4.275 4.120 0.030 0.000 0.247 276 V C 0.777 176.788 176.094 -0.139 0.000 1.058 276 V CA 1.092 63.329 62.300 -0.104 0.000 1.080 276 V CB -0.217 31.465 31.823 -0.235 0.000 0.713 276 V HN 0.787 nan 8.190 nan 0.000 0.465 277 S N -1.005 114.634 115.700 -0.101 0.000 2.615 277 S HA 0.627 5.115 4.470 0.030 0.000 0.268 277 S C -1.466 173.199 174.600 0.109 0.000 1.146 277 S CA -0.286 57.880 58.200 -0.055 0.000 0.818 277 S CB 1.482 64.550 63.200 -0.219 0.000 1.111 277 S HN 1.395 nan 8.310 nan 0.000 0.465 278 W N 0.176 121.434 121.300 -0.070 0.000 3.005 278 W HA 0.839 5.520 4.660 0.036 0.000 0.343 278 W C -1.763 174.742 176.519 -0.023 0.000 1.243 278 W CA -0.811 56.514 57.345 -0.035 0.000 1.186 278 W CB 0.901 30.351 29.460 -0.018 0.000 1.453 278 W HN 1.572 nan 8.180 nan 0.000 0.575 279 A N 1.053 123.723 122.820 -0.250 0.000 2.605 279 A HA 0.654 4.992 4.320 0.030 0.000 0.294 279 A C -1.661 175.851 177.584 -0.120 0.000 1.062 279 A CA -0.360 51.333 52.037 -0.573 0.000 0.682 279 A CB 1.560 20.367 19.000 -0.321 0.000 1.278 279 A HN 0.818 nan 8.150 nan 0.000 0.410 280 T N 0.368 114.832 114.554 -0.151 0.000 2.916 280 T HA 0.659 5.027 4.350 0.030 0.000 0.298 280 T C -1.486 173.221 174.700 0.011 0.000 1.031 280 T CA -0.264 61.885 62.100 0.081 0.000 0.993 280 T CB 1.086 70.123 68.868 0.282 0.000 1.045 280 T HN 1.263 nan 8.240 nan 0.000 0.454 281 V N 2.885 122.818 119.914 0.032 0.000 3.007 281 V HA 0.853 4.991 4.120 0.030 0.000 0.311 281 V C 0.760 176.876 176.094 0.036 0.000 1.120 281 V CA -0.878 61.431 62.300 0.015 0.000 0.980 281 V CB 2.239 34.059 31.823 -0.004 0.000 1.033 281 V HN 1.064 nan 8.190 nan 0.000 0.429 282 G N 0.778 109.595 108.800 0.027 0.000 2.437 282 G HA2 0.730 4.708 3.960 0.030 0.000 0.319 282 G HA3 0.730 4.708 3.960 0.030 0.000 0.319 282 G C -0.573 174.342 174.900 0.026 0.000 1.158 282 G CA -0.166 44.953 45.100 0.032 0.000 0.899 282 G HN 1.188 nan 8.290 nan 0.000 0.502 283 V N -1.676 118.257 119.914 0.033 0.000 3.156 283 V HA 0.610 4.747 4.120 0.030 0.000 0.310 283 V C -0.438 175.675 176.094 0.031 0.000 1.234 283 V CA -1.275 61.044 62.300 0.033 0.000 1.065 283 V CB 1.807 33.657 31.823 0.045 0.000 1.088 283 V HN 0.621 nan 8.190 nan 0.000 0.451 284 D N 1.183 121.603 120.400 0.034 0.000 2.425 284 D HA 0.234 4.892 4.640 0.030 0.000 0.247 284 D C -1.736 174.605 176.300 0.069 0.000 1.147 284 D CA -1.087 52.937 54.000 0.039 0.000 0.879 284 D CB 2.024 42.846 40.800 0.037 0.000 1.179 284 D HN 0.383 nan 8.370 nan 0.000 0.456 285 P HA -0.145 nan 4.420 nan 0.000 0.217 285 P C 0.891 178.279 177.300 0.148 0.000 1.148 285 P CA 1.442 64.655 63.100 0.189 0.000 0.828 285 P CB 0.235 32.147 31.700 0.353 0.000 0.783 286 K N -0.587 119.840 120.400 0.046 0.000 2.283 286 K HA -0.011 4.327 4.320 0.030 0.000 0.202 286 K C 0.929 177.526 176.600 -0.005 0.000 1.048 286 K CA 1.155 57.407 56.287 -0.058 0.000 0.948 286 K CB -0.148 32.212 32.500 -0.232 0.000 0.742 286 K HN 0.168 nan 8.250 nan 0.000 0.458 287 V N -0.843 119.085 119.914 0.023 0.000 2.759 287 V HA 0.139 4.276 4.120 0.030 0.000 0.342 287 V C 0.946 177.066 176.094 0.043 0.000 1.228 287 V CA -0.575 61.743 62.300 0.030 0.000 1.302 287 V CB 0.046 31.905 31.823 0.061 0.000 1.496 287 V HN 0.120 nan 8.190 nan 0.000 0.628 288 M N 0.631 120.264 119.600 0.055 0.000 2.267 288 M HA 0.191 4.689 4.480 0.030 0.000 0.263 288 M C 1.769 178.105 176.300 0.060 0.000 1.063 288 M CA 2.475 57.818 55.300 0.071 0.000 1.090 288 M CB -1.358 31.301 32.600 0.099 0.000 1.392 288 M HN 0.300 nan 8.290 nan 0.000 0.422 289 G N 0.148 108.973 108.800 0.041 0.000 2.498 289 G HA2 -0.163 3.815 3.960 0.030 0.000 0.219 289 G HA3 -0.163 3.815 3.960 0.030 0.000 0.219 289 G C 1.554 176.441 174.900 -0.022 0.000 1.119 289 G CA 1.212 46.328 45.100 0.026 0.000 0.766 289 G HN 0.714 nan 8.290 nan 0.000 0.552 290 T N -2.111 112.433 114.554 -0.016 0.000 3.113 290 T HA 0.205 4.573 4.350 0.030 0.000 0.256 290 T C 2.338 177.042 174.700 0.006 0.000 1.131 290 T CA 1.024 63.109 62.100 -0.026 0.000 1.074 290 T CB 0.104 68.998 68.868 0.044 0.000 0.944 290 T HN 0.158 nan 8.240 nan 0.000 0.516 291 G N 2.816 111.634 108.800 0.030 0.000 2.505 291 G HA2 -0.167 3.811 3.960 0.030 0.000 0.220 291 G HA3 -0.167 3.811 3.960 0.030 0.000 0.220 291 G C -0.568 174.357 174.900 0.043 0.000 1.145 291 G CA 0.766 45.892 45.100 0.044 0.000 0.761 291 G HN 0.474 nan 8.290 nan 0.000 0.571 292 P HA -0.021 nan 4.420 nan 0.000 0.219 292 P C 1.823 179.142 177.300 0.031 0.000 1.146 292 P CA 0.564 63.703 63.100 0.066 0.000 0.808 292 P CB -0.012 31.744 31.700 0.094 0.000 0.779 293 I N 0.916 121.476 120.570 -0.017 0.000 2.090 293 I HA -0.159 4.029 4.170 0.030 0.000 0.236 293 I C -0.338 175.763 176.117 -0.026 0.000 1.064 293 I CA 2.006 63.275 61.300 -0.052 0.000 1.324 293 I CB -2.050 35.923 38.000 -0.046 0.000 1.044 293 I HN 0.041 nan 8.210 nan 0.000 0.399 294 P HA -0.154 nan 4.420 nan 0.000 0.218 294 P C 1.325 178.622 177.300 -0.005 0.000 1.149 294 P CA 1.979 65.076 63.100 -0.005 0.000 0.817 294 P CB -0.021 31.681 31.700 0.003 0.000 0.785 295 A N 0.247 123.076 122.820 0.015 0.000 1.898 295 A HA -0.107 4.230 4.320 0.030 0.000 0.216 295 A C 2.496 180.101 177.584 0.035 0.000 1.181 295 A CA 2.009 54.061 52.037 0.025 0.000 0.620 295 A CB -1.432 17.606 19.000 0.063 0.000 0.819 295 A HN 0.168 nan 8.150 nan 0.000 0.442 296 S N -0.392 115.345 115.700 0.062 0.000 2.368 296 S HA -0.130 4.358 4.470 0.030 0.000 0.224 296 S C 2.062 176.694 174.600 0.054 0.000 1.029 296 S CA 1.274 59.534 58.200 0.101 0.000 0.988 296 S CB -0.316 62.987 63.200 0.172 0.000 0.838 296 S HN 0.579 nan 8.310 nan 0.000 0.462 297 R N 1.058 121.560 120.500 0.005 0.000 2.105 297 R HA -0.036 4.322 4.340 0.030 0.000 0.239 297 R C 2.311 178.602 176.300 -0.015 0.000 1.135 297 R CA 1.048 57.144 56.100 -0.006 0.000 0.967 297 R CB -0.188 30.097 30.300 -0.026 0.000 0.861 297 R HN 0.085 nan 8.270 nan 0.000 0.442 298 K N 1.131 121.511 120.400 -0.035 0.000 2.057 298 K HA -0.002 4.336 4.320 0.030 0.000 0.206 298 K C 1.854 178.393 176.600 -0.102 0.000 1.050 298 K CA 1.688 57.931 56.287 -0.074 0.000 0.935 298 K CB -0.464 31.976 32.500 -0.100 0.000 0.715 298 K HN 0.126 nan 8.250 nan 0.000 0.439 299 A N 1.165 123.936 122.820 -0.081 0.000 1.908 299 A HA -0.141 4.196 4.320 0.030 0.000 0.218 299 A C 2.429 179.949 177.584 -0.107 0.000 1.181 299 A CA 1.683 53.662 52.037 -0.096 0.000 0.627 299 A CB -0.685 18.307 19.000 -0.013 0.000 0.818 299 A HN 0.315 nan 8.150 nan 0.000 0.445 300 L N -1.034 120.176 121.223 -0.023 0.000 2.056 300 L HA -0.184 4.174 4.340 0.030 0.000 0.207 300 L C 2.683 179.537 176.870 -0.027 0.000 1.078 300 L CA 1.747 56.600 54.840 0.023 0.000 0.749 300 L CB -0.493 41.651 42.059 0.142 0.000 0.901 300 L HN 0.591 nan 8.230 nan 0.000 0.433 301 E N 0.494 120.675 120.200 -0.032 0.000 2.110 301 E HA -0.241 4.126 4.350 0.030 0.000 0.193 301 E C 2.330 178.878 176.600 -0.087 0.000 0.988 301 E CA 1.137 57.513 56.400 -0.040 0.000 0.804 301 E CB 0.114 29.789 29.700 -0.043 0.000 0.745 301 E HN 0.376 nan 8.360 nan 0.000 0.458 302 R N -0.332 120.088 120.500 -0.134 0.000 2.115 302 R HA -0.038 4.320 4.340 0.030 0.000 0.230 302 R C 2.233 178.407 176.300 -0.210 0.000 1.111 302 R CA 0.961 56.962 56.100 -0.164 0.000 0.976 302 R CB -0.097 30.082 30.300 -0.202 0.000 0.870 302 R HN 0.133 nan 8.270 nan 0.000 0.445 303 A N -0.071 122.554 122.820 -0.325 0.000 2.067 303 A HA 0.146 4.483 4.320 0.030 0.000 0.217 303 A C 1.483 178.832 177.584 -0.391 0.000 1.156 303 A CA 0.955 52.645 52.037 -0.578 0.000 0.683 303 A CB -0.125 18.130 19.000 -1.241 0.000 0.808 303 A HN 0.432 nan 8.150 nan 0.000 0.455 304 G N -2.995 105.717 108.800 -0.147 0.000 2.137 304 G HA2 -0.216 3.761 3.960 0.030 0.000 0.237 304 G HA3 -0.216 3.761 3.960 0.030 0.000 0.237 304 G C -0.368 174.708 174.900 0.295 0.000 1.002 304 G CA 0.205 45.339 45.100 0.058 0.000 0.702 304 G HN 0.350 nan 8.290 nan 0.000 0.515 305 W N 0.574 121.888 121.300 0.024 0.000 2.570 305 W HA 0.713 5.389 4.660 0.027 0.000 0.337 305 W C 0.582 177.122 176.519 0.035 0.000 1.067 305 W CA -1.743 55.621 57.345 0.032 0.000 1.229 305 W CB 0.940 30.426 29.460 0.044 0.000 1.355 305 W HN 0.025 nan 8.180 nan 0.000 0.555 306 K N 2.095 122.645 120.400 0.251 0.000 2.098 306 K HA 0.304 4.642 4.320 0.030 0.000 0.257 306 K C 1.319 178.025 176.600 0.176 0.000 0.999 306 K CA -0.669 55.714 56.287 0.159 0.000 0.924 306 K CB 1.412 33.968 32.500 0.094 0.000 1.028 306 K HN 0.330 nan 8.250 nan 0.000 0.466 307 I N 1.194 121.855 120.570 0.152 0.000 2.194 307 I HA -0.264 3.923 4.170 0.030 0.000 0.246 307 I C 2.098 178.318 176.117 0.172 0.000 1.093 307 I CA 1.733 63.148 61.300 0.191 0.000 1.355 307 I CB -0.435 37.641 38.000 0.127 0.000 1.046 307 I HN 0.931 nan 8.210 nan 0.000 0.413 308 G N 0.002 108.866 108.800 0.107 0.000 2.535 308 G HA2 -0.200 3.778 3.960 0.030 0.000 0.218 308 G HA3 -0.200 3.778 3.960 0.030 0.000 0.218 308 G C 1.108 176.019 174.900 0.018 0.000 1.122 308 G CA 0.588 45.730 45.100 0.069 0.000 0.769 308 G HN 0.333 nan 8.290 nan 0.000 0.549 309 D N 0.163 120.558 120.400 -0.009 0.000 2.317 309 D HA 0.024 4.682 4.640 0.030 0.000 0.211 309 D C 1.256 177.436 176.300 -0.200 0.000 0.966 309 D CA 0.067 53.982 54.000 -0.142 0.000 0.876 309 D CB 0.100 40.746 40.800 -0.257 0.000 0.927 309 D HN 0.250 nan 8.370 nan 0.000 0.519 310 L N 1.797 122.979 121.223 -0.069 0.000 2.455 310 L HA 0.023 4.380 4.340 0.030 0.000 0.272 310 L C 1.245 178.073 176.870 -0.070 0.000 1.174 310 L CA -0.052 54.755 54.840 -0.056 0.000 0.869 310 L CB 0.811 42.919 42.059 0.082 0.000 1.130 310 L HN -0.174 nan 8.230 nan 0.000 0.474 311 D N 2.628 122.967 120.400 -0.101 0.000 2.301 311 D HA 0.147 4.805 4.640 0.030 0.000 0.206 311 D C -0.007 176.249 176.300 -0.074 0.000 0.979 311 D CA 0.773 54.724 54.000 -0.082 0.000 0.874 311 D CB 0.828 41.575 40.800 -0.088 0.000 0.968 311 D HN 0.156 nan 8.370 nan 0.000 0.510 312 L N 0.348 121.524 121.223 -0.079 0.000 2.505 312 L HA 0.347 4.705 4.340 0.030 0.000 0.259 312 L C -1.671 175.116 176.870 -0.137 0.000 0.952 312 L CA -0.725 54.056 54.840 -0.098 0.000 0.840 312 L CB 2.653 44.675 42.059 -0.062 0.000 1.358 312 L HN -0.347 nan 8.230 nan 0.000 0.409 313 V N 2.996 122.773 119.914 -0.228 0.000 2.638 313 V HA 0.565 4.702 4.120 0.030 0.000 0.306 313 V C -0.946 175.000 176.094 -0.247 0.000 1.052 313 V CA -0.688 61.406 62.300 -0.343 0.000 0.885 313 V CB 2.057 33.400 31.823 -0.800 0.000 0.999 313 V HN 0.636 nan 8.190 nan 0.000 0.424 314 E N 3.350 123.460 120.200 -0.151 0.000 2.101 314 E HA 0.582 4.950 4.350 0.030 0.000 0.260 314 E C -0.394 176.174 176.600 -0.052 0.000 0.897 314 E CA -0.257 56.098 56.400 -0.074 0.000 0.744 314 E CB 1.948 31.640 29.700 -0.012 0.000 1.140 314 E HN 0.762 nan 8.360 nan 0.000 0.419 315 A N 4.119 126.911 122.820 -0.047 0.000 2.256 315 A HA 0.294 4.632 4.320 0.030 0.000 0.317 315 A C 0.177 177.797 177.584 0.060 0.000 1.318 315 A CA -0.732 51.335 52.037 0.050 0.000 0.894 315 A CB 0.190 19.277 19.000 0.146 0.000 1.165 315 A HN 0.470 nan 8.150 nan 0.000 0.525 316 N N 1.821 120.546 118.700 0.040 0.000 2.492 316 N HA 0.102 4.860 4.740 0.030 0.000 0.260 316 N C -0.220 175.274 175.510 -0.027 0.000 1.215 316 N CA 0.393 53.434 53.050 -0.015 0.000 0.923 316 N CB 0.488 38.944 38.487 -0.052 0.000 1.092 316 N HN 0.612 nan 8.380 nan 0.000 0.448 317 E N 2.554 122.723 120.200 -0.051 0.000 2.127 317 E HA 0.232 4.600 4.350 0.030 0.000 0.262 317 E C 0.404 176.897 176.600 -0.178 0.000 1.144 317 E CA -0.484 55.914 56.400 -0.003 0.000 1.144 317 E CB 0.352 30.139 29.700 0.144 0.000 1.297 317 E HN 0.671 nan 8.360 nan 0.000 0.469 318 A N 2.508 125.185 122.820 -0.239 0.000 1.883 318 A HA -0.084 4.254 4.320 0.030 0.000 0.217 318 A C 0.343 177.513 177.584 -0.689 0.000 1.186 318 A CA 1.257 53.040 52.037 -0.423 0.000 0.624 318 A CB 0.007 18.918 19.000 -0.149 0.000 0.822 318 A HN 0.414 nan 8.150 nan 0.000 0.444 319 F N -4.411 115.532 119.950 -0.013 0.000 2.601 319 F HA 0.578 5.124 4.527 0.031 0.000 0.309 319 F C 1.019 176.780 175.800 -0.064 0.000 1.089 319 F CA -0.482 57.519 58.000 0.002 0.000 0.940 319 F CB 1.536 40.523 39.000 -0.020 0.000 1.273 319 F HN 0.064 nan 8.300 nan 0.000 0.450 320 A N 1.743 124.646 122.820 0.139 0.000 1.908 320 A HA -0.065 4.272 4.320 0.030 0.000 0.218 320 A C 2.245 179.668 177.584 -0.269 0.000 1.181 320 A CA 2.322 54.291 52.037 -0.114 0.000 0.627 320 A CB -1.117 17.936 19.000 0.087 0.000 0.818 320 A HN 0.949 nan 8.150 nan 0.000 0.445 321 A N 0.187 122.958 122.820 -0.082 0.000 1.873 321 A HA -0.279 4.058 4.320 0.030 0.000 0.218 321 A C 2.168 179.632 177.584 -0.200 0.000 1.193 321 A CA 2.567 54.533 52.037 -0.118 0.000 0.629 321 A CB -0.708 18.251 19.000 -0.069 0.000 0.826 321 A HN 0.749 nan 8.150 nan 0.000 0.447 322 Q N -0.177 119.542 119.800 -0.135 0.000 2.083 322 Q HA 0.206 4.564 4.340 0.030 0.000 0.198 322 Q C 1.909 177.767 176.000 -0.236 0.000 0.969 322 Q CA 2.175 57.872 55.803 -0.177 0.000 0.838 322 Q CB -1.172 27.534 28.738 -0.053 0.000 0.900 322 Q HN 0.491 nan 8.270 nan 0.000 0.436 323 A N 0.573 123.251 122.820 -0.236 0.000 1.908 323 A HA -0.202 4.135 4.320 0.030 0.000 0.218 323 A C 2.378 179.739 177.584 -0.371 0.000 1.181 323 A CA 1.610 53.483 52.037 -0.272 0.000 0.627 323 A CB -1.251 17.543 19.000 -0.344 0.000 0.818 323 A HN 0.629 nan 8.150 nan 0.000 0.445 324 C N -1.207 117.765 119.300 -0.547 0.000 2.446 324 C HA 0.105 4.582 4.460 0.030 0.000 0.277 324 C C 3.315 178.115 174.990 -0.317 0.000 1.275 324 C CA 0.606 59.398 59.018 -0.378 0.000 1.727 324 C CB -1.395 26.153 27.740 -0.320 0.000 2.010 324 C HN 0.716 nan 8.230 nan 0.000 0.486 325 A N 0.601 123.124 122.820 -0.495 0.000 1.865 325 A HA -0.124 4.214 4.320 0.030 0.000 0.217 325 A C 2.303 179.378 177.584 -0.849 0.000 1.191 325 A CA 2.285 53.722 52.037 -1.000 0.000 0.623 325 A CB -0.928 17.196 19.000 -1.460 0.000 0.826 325 A HN 0.344 nan 8.150 nan 0.000 0.444 326 V N 1.067 120.681 119.914 -0.500 0.000 2.282 326 V HA -0.324 3.814 4.120 0.030 0.000 0.249 326 V C 2.344 178.308 176.094 -0.215 0.000 1.057 326 V CA 2.377 64.504 62.300 -0.288 0.000 1.032 326 V CB -1.055 30.717 31.823 -0.085 0.000 0.645 326 V HN 0.572 nan 8.190 nan 0.000 0.447 327 N N -0.182 118.486 118.700 -0.053 0.000 2.188 327 N HA -0.153 4.605 4.740 0.030 0.000 0.184 327 N C 1.806 177.293 175.510 -0.040 0.000 1.018 327 N CA 1.393 54.508 53.050 0.109 0.000 0.858 327 N CB -0.314 38.321 38.487 0.246 0.000 0.989 327 N HN 0.525 nan 8.380 nan 0.000 0.426 328 K N 0.801 121.158 120.400 -0.071 0.000 2.001 328 K HA -0.104 4.233 4.320 0.030 0.000 0.208 328 K C 1.679 178.299 176.600 0.034 0.000 1.048 328 K CA 1.293 57.594 56.287 0.024 0.000 0.932 328 K CB -0.092 32.474 32.500 0.110 0.000 0.715 328 K HN 0.056 nan 8.250 nan 0.000 0.437 329 D N 0.396 120.785 120.400 -0.019 0.000 2.084 329 D HA -0.157 4.500 4.640 0.030 0.000 0.194 329 D C 1.983 178.200 176.300 -0.139 0.000 0.990 329 D CA 1.196 55.226 54.000 0.049 0.000 0.826 329 D CB 0.089 40.934 40.800 0.074 0.000 0.971 329 D HN 0.229 nan 8.370 nan 0.000 0.453 330 L N -0.262 120.738 121.223 -0.372 0.000 2.109 330 L HA 0.002 4.360 4.340 0.030 0.000 0.207 330 L C 2.045 178.659 176.870 -0.427 0.000 1.086 330 L CA 1.084 55.565 54.840 -0.598 0.000 0.760 330 L CB -0.443 40.800 42.059 -1.361 0.000 0.910 330 L HN 0.323 nan 8.230 nan 0.000 0.437 331 G N -0.848 107.757 108.800 -0.326 0.000 2.179 331 G HA2 -0.257 3.720 3.960 0.030 0.000 0.260 331 G HA3 -0.257 3.720 3.960 0.030 0.000 0.260 331 G C -0.036 174.895 174.900 0.052 0.000 0.977 331 G CA 0.149 45.201 45.100 -0.079 0.000 0.641 331 G HN 0.354 nan 8.290 nan 0.000 0.533 332 W N 0.979 122.303 121.300 0.039 0.000 2.187 332 W HA 0.554 5.233 4.660 0.031 0.000 0.348 332 W C 0.108 176.648 176.519 0.035 0.000 1.282 332 W CA -1.938 55.428 57.345 0.036 0.000 1.271 332 W CB 0.163 29.646 29.460 0.039 0.000 1.170 332 W HN 0.119 nan 8.180 nan 0.000 0.583 333 D N 3.888 124.464 120.400 0.293 0.000 2.382 333 D HA 0.043 4.700 4.640 0.030 0.000 0.259 333 D C -0.980 175.401 176.300 0.135 0.000 1.224 333 D CA -1.969 52.130 54.000 0.164 0.000 0.894 333 D CB 1.177 42.030 40.800 0.089 0.000 1.127 333 D HN 0.126 nan 8.370 nan 0.000 0.487 334 P HA -0.176 nan 4.420 nan 0.000 0.219 334 P C 1.234 178.552 177.300 0.030 0.000 1.146 334 P CA 0.895 64.062 63.100 0.112 0.000 0.808 334 P CB 0.003 31.783 31.700 0.133 0.000 0.779 335 S N 0.370 116.083 115.700 0.021 0.000 2.469 335 S HA -0.123 4.365 4.470 0.030 0.000 0.238 335 S C 1.817 176.395 174.600 -0.038 0.000 0.998 335 S CA 0.949 59.144 58.200 -0.009 0.000 0.957 335 S CB -1.457 61.742 63.200 -0.002 0.000 0.764 335 S HN 0.387 nan 8.310 nan 0.000 0.514 336 I N -1.071 119.465 120.570 -0.056 0.000 3.928 336 I HA 0.443 4.631 4.170 0.030 0.000 0.335 336 I C -0.597 175.423 176.117 -0.162 0.000 1.325 336 I CA -0.549 60.695 61.300 -0.095 0.000 1.107 336 I CB 0.479 38.427 38.000 -0.088 0.000 1.014 336 I HN -0.024 nan 8.210 nan 0.000 0.400 337 V N 2.973 122.784 119.914 -0.171 0.000 2.407 337 V HA 0.326 4.463 4.120 0.030 0.000 0.278 337 V C 0.007 176.034 176.094 -0.111 0.000 1.037 337 V CA -0.528 61.641 62.300 -0.217 0.000 0.900 337 V CB 0.492 32.177 31.823 -0.230 0.000 0.983 337 V HN 0.546 nan 8.190 nan 0.000 0.459 338 N N 1.960 120.602 118.700 -0.097 0.000 2.696 338 N HA -0.150 4.608 4.740 0.030 0.000 0.256 338 N C 0.830 176.311 175.510 -0.048 0.000 1.031 338 N CA 1.016 54.038 53.050 -0.048 0.000 0.730 338 N CB -0.894 37.574 38.487 -0.031 0.000 0.894 338 N HN 0.909 nan 8.380 nan 0.000 0.544 339 V N -2.889 116.997 119.914 -0.046 0.000 2.759 339 V HA -0.041 4.097 4.120 0.030 0.000 0.256 339 V C 1.250 177.315 176.094 -0.048 0.000 1.080 339 V CA 1.529 63.797 62.300 -0.053 0.000 1.101 339 V CB 0.047 31.837 31.823 -0.054 0.000 0.698 339 V HN 0.330 nan 8.190 nan 0.000 0.477 340 N N 1.329 120.023 118.700 -0.011 0.000 2.273 340 N HA 0.423 5.181 4.740 0.030 0.000 0.231 340 N C 0.836 176.423 175.510 0.128 0.000 1.134 340 N CA 0.918 53.973 53.050 0.009 0.000 0.856 340 N CB 0.792 39.273 38.487 -0.009 0.000 1.068 340 N HN 0.836 nan 8.380 nan 0.000 0.510 341 G N -0.742 108.082 108.800 0.040 0.000 2.760 341 G HA2 0.063 4.041 3.960 0.030 0.000 0.246 341 G HA3 0.063 4.041 3.960 0.030 0.000 0.246 341 G C -0.169 174.749 174.900 0.031 0.000 1.359 341 G CA -0.540 44.569 45.100 0.014 0.000 0.861 341 G HN 0.515 nan 8.290 nan 0.000 0.541 342 G N -2.723 106.076 108.800 -0.001 0.000 3.022 342 G HA2 0.814 4.792 3.960 0.030 0.000 0.284 342 G HA3 0.814 4.792 3.960 0.030 0.000 0.284 342 G C 1.058 175.963 174.900 0.009 0.000 1.375 342 G CA 1.023 46.128 45.100 0.009 0.000 0.902 342 G HN 2.033 nan 8.290 nan 0.000 0.538 343 A N -0.707 122.107 122.820 -0.010 0.000 2.024 343 A HA 0.022 4.360 4.320 0.030 0.000 0.220 343 A C 2.281 179.894 177.584 0.047 0.000 1.164 343 A CA 1.478 53.502 52.037 -0.022 0.000 0.643 343 A CB -0.625 18.276 19.000 -0.165 0.000 0.806 343 A HN 0.540 nan 8.150 nan 0.000 0.451 344 I N -0.479 120.123 120.570 0.053 0.000 2.194 344 I HA -0.338 3.850 4.170 0.030 0.000 0.246 344 I C 2.864 179.032 176.117 0.085 0.000 1.093 344 I CA 1.321 62.676 61.300 0.093 0.000 1.355 344 I CB -0.276 37.786 38.000 0.103 0.000 1.046 344 I HN 0.392 nan 8.210 nan 0.000 0.413 345 A N 0.467 123.305 122.820 0.030 0.000 1.878 345 A HA 0.034 4.372 4.320 0.030 0.000 0.213 345 A C 2.205 179.822 177.584 0.056 0.000 1.192 345 A CA 0.958 52.977 52.037 -0.030 0.000 0.619 345 A CB -0.475 18.509 19.000 -0.026 0.000 0.837 345 A HN 0.328 nan 8.150 nan 0.000 0.446 346 I N -1.236 119.393 120.570 0.099 0.000 2.703 346 I HA 0.258 4.446 4.170 0.030 0.000 0.259 346 I C 1.231 177.474 176.117 0.210 0.000 1.151 346 I CA 0.972 62.320 61.300 0.080 0.000 1.470 346 I CB -0.041 37.918 38.000 -0.068 0.000 1.112 346 I HN 0.514 nan 8.210 nan 0.000 0.437 347 G N 0.242 109.196 108.800 0.257 0.000 2.497 347 G HA2 -0.151 3.827 3.960 0.030 0.000 0.686 347 G HA3 -0.151 3.827 3.960 0.030 0.000 0.686 347 G C -1.045 173.897 174.900 0.070 0.000 1.288 347 G CA -0.817 44.336 45.100 0.088 0.000 0.899 347 G HN 0.248 nan 8.290 nan 0.000 0.608 348 H N 1.196 120.190 119.070 -0.127 0.000 2.429 348 H HA 0.509 5.082 4.556 0.028 0.000 0.231 348 H C -2.365 172.904 175.328 -0.100 0.000 1.416 348 H CA -1.962 54.025 56.048 -0.102 0.000 1.443 348 H CB 1.239 30.928 29.762 -0.121 0.000 1.591 348 H HN 0.405 nan 8.280 nan 0.000 0.507 349 P HA 0.090 nan 4.420 nan 0.000 0.273 349 P C 1.288 178.491 177.300 -0.163 0.000 1.428 349 P CA -0.037 63.005 63.100 -0.097 0.000 0.995 349 P CB 0.405 32.084 31.700 -0.034 0.000 1.286 350 I N 2.529 122.926 120.570 -0.288 0.000 2.074 350 I HA -0.297 3.891 4.170 0.030 0.000 0.238 350 I C 2.479 178.499 176.117 -0.162 0.000 1.037 350 I CA 2.370 63.455 61.300 -0.359 0.000 1.301 350 I CB -1.141 36.690 38.000 -0.282 0.000 1.016 350 I HN 0.336 nan 8.210 nan 0.000 0.400 351 G N -0.391 108.346 108.800 -0.105 0.000 2.484 351 G HA2 0.018 3.996 3.960 0.030 0.000 0.218 351 G HA3 0.018 3.996 3.960 0.030 0.000 0.218 351 G C 1.674 176.543 174.900 -0.051 0.000 1.130 351 G CA 0.666 45.726 45.100 -0.066 0.000 0.784 351 G HN 0.527 nan 8.290 nan 0.000 0.543 352 A N 0.311 123.102 122.820 -0.049 0.000 2.081 352 A HA 0.289 4.626 4.320 0.030 0.000 0.214 352 A C 2.537 180.122 177.584 0.003 0.000 1.158 352 A CA 1.465 53.482 52.037 -0.032 0.000 0.724 352 A CB -0.200 18.777 19.000 -0.040 0.000 0.826 352 A HN 0.220 nan 8.150 nan 0.000 0.463 353 S N 0.105 115.826 115.700 0.035 0.000 2.370 353 S HA -0.124 4.364 4.470 0.030 0.000 0.226 353 S C 2.055 176.698 174.600 0.071 0.000 1.033 353 S CA 1.382 59.643 58.200 0.102 0.000 1.011 353 S CB -0.546 62.820 63.200 0.277 0.000 0.852 353 S HN 0.753 nan 8.310 nan 0.000 0.457 354 G N 0.816 109.651 108.800 0.058 0.000 2.432 354 G HA2 -0.023 3.955 3.960 0.030 0.000 0.219 354 G HA3 -0.023 3.955 3.960 0.030 0.000 0.219 354 G C 1.422 176.339 174.900 0.028 0.000 1.135 354 G CA 0.860 45.987 45.100 0.046 0.000 0.767 354 G HN 0.584 nan 8.290 nan 0.000 0.550 355 A N 0.041 122.869 122.820 0.012 0.000 2.067 355 A HA 0.184 4.522 4.320 0.030 0.000 0.217 355 A C 2.327 179.928 177.584 0.028 0.000 1.156 355 A CA 1.230 53.272 52.037 0.009 0.000 0.683 355 A CB -0.270 18.722 19.000 -0.012 0.000 0.808 355 A HN 0.220 nan 8.150 nan 0.000 0.455 356 R N 1.046 121.563 120.500 0.028 0.000 2.062 356 R HA -0.117 4.241 4.340 0.030 0.000 0.231 356 R C 2.027 178.353 176.300 0.044 0.000 1.136 356 R CA 2.066 58.184 56.100 0.029 0.000 0.948 356 R CB -0.778 29.532 30.300 0.017 0.000 0.845 356 R HN 0.721 nan 8.270 nan 0.000 0.430 357 I N -0.807 119.788 120.570 0.041 0.000 2.493 357 I HA -0.161 4.026 4.170 0.030 0.000 0.254 357 I C 2.178 178.329 176.117 0.057 0.000 1.160 357 I CA 0.970 62.297 61.300 0.046 0.000 1.445 357 I CB -0.396 37.624 38.000 0.033 0.000 1.086 357 I HN 0.030 nan 8.210 nan 0.000 0.433 358 L N 2.135 123.389 121.223 0.052 0.000 2.017 358 L HA -0.192 4.166 4.340 0.030 0.000 0.208 358 L C 2.309 179.222 176.870 0.072 0.000 1.073 358 L CA 1.875 56.744 54.840 0.049 0.000 0.745 358 L CB -1.257 40.821 42.059 0.031 0.000 0.894 358 L HN 0.308 nan 8.230 nan 0.000 0.432 359 N N -1.142 117.624 118.700 0.110 0.000 2.061 359 N HA -0.201 4.556 4.740 0.030 0.000 0.193 359 N C 1.583 177.271 175.510 0.297 0.000 1.030 359 N CA 2.224 55.411 53.050 0.228 0.000 0.856 359 N CB -0.180 38.437 38.487 0.217 0.000 1.023 359 N HN 0.454 nan 8.380 nan 0.000 0.424 360 T N 2.031 116.707 114.554 0.204 0.000 2.746 360 T HA -0.129 4.238 4.350 0.030 0.000 0.267 360 T C 2.011 176.814 174.700 0.171 0.000 1.039 360 T CA 0.663 62.896 62.100 0.222 0.000 1.142 360 T CB -0.336 68.641 68.868 0.181 0.000 0.866 360 T HN 0.128 nan 8.240 nan 0.000 0.444 361 L N 0.862 122.147 121.223 0.102 0.000 2.017 361 L HA 0.018 4.376 4.340 0.030 0.000 0.208 361 L C 2.188 179.076 176.870 0.031 0.000 1.073 361 L CA 1.586 56.457 54.840 0.052 0.000 0.745 361 L CB -0.629 41.449 42.059 0.031 0.000 0.894 361 L HN 0.231 nan 8.230 nan 0.000 0.432 362 L N -1.620 119.603 121.223 0.001 0.000 2.012 362 L HA -0.232 4.126 4.340 0.030 0.000 0.210 362 L C 2.409 179.169 176.870 -0.182 0.000 1.073 362 L CA 1.532 56.293 54.840 -0.131 0.000 0.748 362 L CB -0.633 41.276 42.059 -0.250 0.000 0.891 362 L HN 0.209 nan 8.230 nan 0.000 0.431 363 F N -0.125 119.845 119.950 0.033 0.000 2.259 363 F HA -0.141 4.387 4.527 0.002 0.000 0.298 363 F C 2.575 178.384 175.800 0.015 0.000 1.088 363 F CA 1.080 59.098 58.000 0.029 0.000 1.358 363 F CB -0.222 38.806 39.000 0.045 0.000 1.040 363 F HN 0.053 nan 8.300 nan 0.000 0.505 364 E N 0.533 120.828 120.200 0.158 0.000 2.047 364 E HA -0.186 4.182 4.350 0.030 0.000 0.191 364 E C 2.137 178.754 176.600 0.028 0.000 0.987 364 E CA 1.469 57.912 56.400 0.073 0.000 0.799 364 E CB -0.306 29.422 29.700 0.048 0.000 0.752 364 E HN 0.324 nan 8.360 nan 0.000 0.449 365 M N 0.167 119.772 119.600 0.007 0.000 2.149 365 M HA -0.195 4.303 4.480 0.030 0.000 0.261 365 M C 2.349 178.640 176.300 -0.016 0.000 1.064 365 M CA 1.809 57.100 55.300 -0.014 0.000 1.102 365 M CB -0.244 32.344 32.600 -0.021 0.000 1.369 365 M HN 0.013 nan 8.290 nan 0.000 0.408 366 K N 0.404 120.792 120.400 -0.019 0.000 2.057 366 K HA -0.183 4.155 4.320 0.030 0.000 0.206 366 K C 2.125 178.733 176.600 0.014 0.000 1.050 366 K CA 1.335 57.615 56.287 -0.012 0.000 0.935 366 K CB -0.079 32.405 32.500 -0.027 0.000 0.715 366 K HN 0.164 nan 8.250 nan 0.000 0.439 367 R N 0.874 121.394 120.500 0.033 0.000 2.091 367 R HA -0.151 4.207 4.340 0.030 0.000 0.238 367 R C 2.178 178.481 176.300 0.005 0.000 1.136 367 R CA 2.097 58.214 56.100 0.028 0.000 0.959 367 R CB -0.071 30.248 30.300 0.032 0.000 0.856 367 R HN 0.296 nan 8.270 nan 0.000 0.437 368 R N -1.485 119.013 120.500 -0.002 0.000 2.334 368 R HA 0.213 4.570 4.340 0.030 0.000 0.212 368 R C 0.725 177.015 176.300 -0.016 0.000 0.897 368 R CA 0.629 56.721 56.100 -0.013 0.000 1.056 368 R CB 0.362 30.650 30.300 -0.020 0.000 1.046 368 R HN 0.234 nan 8.270 nan 0.000 0.513 369 G N 0.805 109.597 108.800 -0.014 0.000 2.221 369 G HA2 -0.307 3.670 3.960 0.030 0.000 0.265 369 G HA3 -0.307 3.670 3.960 0.030 0.000 0.265 369 G C 0.199 175.083 174.900 -0.027 0.000 1.041 369 G CA 0.129 45.218 45.100 -0.018 0.000 0.807 369 G HN 0.694 nan 8.290 nan 0.000 0.502 370 A N -0.755 122.047 122.820 -0.029 0.000 2.440 370 A HA 0.706 5.044 4.320 0.030 0.000 0.251 370 A C 1.325 178.883 177.584 -0.044 0.000 1.089 370 A CA 0.731 52.743 52.037 -0.041 0.000 0.779 370 A CB 0.322 19.298 19.000 -0.040 0.000 1.022 370 A HN 0.590 nan 8.150 nan 0.000 0.492 371 R N 1.145 121.605 120.500 -0.066 0.000 2.105 371 R HA 0.099 4.457 4.340 0.030 0.000 0.214 371 R C -0.090 176.159 176.300 -0.084 0.000 1.091 371 R CA 0.850 56.908 56.100 -0.070 0.000 1.007 371 R CB 0.022 30.265 30.300 -0.096 0.000 0.912 371 R HN 0.618 nan 8.270 nan 0.000 0.450 372 K N 0.680 120.985 120.400 -0.158 0.000 2.376 372 K HA 0.473 4.811 4.320 0.030 0.000 0.257 372 K C -0.720 175.844 176.600 -0.061 0.000 0.939 372 K CA -0.516 55.633 56.287 -0.230 0.000 0.809 372 K CB 2.315 34.347 32.500 -0.780 0.000 1.121 372 K HN 0.146 nan 8.250 nan 0.000 0.425 373 G N 1.901 110.769 108.800 0.114 0.000 2.658 373 G HA2 0.751 4.729 3.960 0.030 0.000 0.292 373 G HA3 0.751 4.729 3.960 0.030 0.000 0.292 373 G C -1.850 173.175 174.900 0.209 0.000 1.320 373 G CA -0.680 44.485 45.100 0.109 0.000 0.933 373 G HN 0.493 nan 8.290 nan 0.000 0.476 374 L N 0.108 121.399 121.223 0.113 0.000 2.455 374 L HA 0.843 5.201 4.340 0.030 0.000 0.264 374 L C -0.491 176.412 176.870 0.055 0.000 0.968 374 L CA -0.843 54.077 54.840 0.133 0.000 0.827 374 L CB 2.063 44.242 42.059 0.200 0.000 1.317 374 L HN 0.833 nan 8.230 nan 0.000 0.407 375 A N 2.757 125.625 122.820 0.081 0.000 2.331 375 A HA 0.812 5.150 4.320 0.030 0.000 0.320 375 A C -0.632 177.014 177.584 0.104 0.000 1.138 375 A CA -0.379 51.697 52.037 0.066 0.000 0.790 375 A CB 1.797 20.833 19.000 0.060 0.000 1.206 375 A HN 0.666 nan 8.150 nan 0.000 0.470 376 T N 1.337 115.954 114.554 0.105 0.000 2.894 376 T HA 0.683 5.051 4.350 0.030 0.000 0.309 376 T C -1.675 173.089 174.700 0.108 0.000 1.208 376 T CA -0.308 61.872 62.100 0.133 0.000 1.016 376 T CB 0.611 69.600 68.868 0.202 0.000 1.192 376 T HN 0.603 nan 8.240 nan 0.000 0.491 377 L N 2.646 123.932 121.223 0.105 0.000 2.466 377 L HA 0.657 5.014 4.340 0.030 0.000 0.258 377 L C 0.298 177.223 176.870 0.092 0.000 0.973 377 L CA -0.947 53.945 54.840 0.087 0.000 0.826 377 L CB 1.695 43.808 42.059 0.090 0.000 1.372 377 L HN 0.970 nan 8.230 nan 0.000 0.409 378 C N 0.736 120.086 119.300 0.083 0.000 2.500 378 C HA 0.840 5.318 4.460 0.030 0.000 0.367 378 C C 0.016 175.069 174.990 0.106 0.000 1.283 378 C CA -0.778 58.293 59.018 0.089 0.000 2.456 378 C CB -0.052 27.736 27.740 0.081 0.000 2.457 378 C HN 0.647 nan 8.230 nan 0.000 0.632 379 I N 1.776 122.407 120.570 0.103 0.000 2.571 379 I HA 0.439 4.627 4.170 0.030 0.000 0.289 379 I C 0.873 177.052 176.117 0.103 0.000 1.115 379 I CA -0.305 61.055 61.300 0.101 0.000 1.045 379 I CB 1.474 39.531 38.000 0.095 0.000 1.238 379 I HN 1.074 nan 8.210 nan 0.000 0.424 380 G N 2.919 111.776 108.800 0.095 0.000 2.391 380 G HA2 0.328 4.305 3.960 0.030 0.000 0.234 380 G HA3 0.328 4.305 3.960 0.030 0.000 0.234 380 G C 1.026 175.999 174.900 0.122 0.000 1.284 380 G CA 0.681 45.836 45.100 0.093 0.000 0.873 380 G HN 1.303 nan 8.290 nan 0.000 0.549 381 G N 0.065 108.967 108.800 0.171 0.000 2.148 381 G HA2 0.249 4.226 3.960 0.030 0.000 0.254 381 G HA3 0.249 4.226 3.960 0.030 0.000 0.254 381 G C 1.181 176.206 174.900 0.208 0.000 0.981 381 G CA 0.898 46.166 45.100 0.281 0.000 0.670 381 G HN 2.785 nan 8.290 nan 0.000 0.528 382 G N -1.390 107.497 108.800 0.145 0.000 2.742 382 G HA2 0.133 4.111 3.960 0.030 0.000 0.257 382 G HA3 0.133 4.111 3.960 0.030 0.000 0.257 382 G C -0.132 174.817 174.900 0.083 0.000 1.143 382 G CA 0.721 45.882 45.100 0.101 0.000 1.064 382 G HN 1.247 nan 8.290 nan 0.000 0.529 383 M N -0.738 118.914 119.600 0.087 0.000 2.664 383 M HA 0.743 5.241 4.480 0.030 0.000 0.279 383 M C 0.350 176.699 176.300 0.082 0.000 1.275 383 M CA -0.393 54.956 55.300 0.081 0.000 0.829 383 M CB 2.456 35.110 32.600 0.090 0.000 1.727 383 M HN 0.652 nan 8.290 nan 0.000 0.459 384 G N 0.125 108.974 108.800 0.081 0.000 2.563 384 G HA2 0.728 4.706 3.960 0.030 0.000 0.302 384 G HA3 0.728 4.706 3.960 0.030 0.000 0.302 384 G C -2.215 172.753 174.900 0.112 0.000 1.301 384 G CA -0.659 44.494 45.100 0.088 0.000 0.965 384 G HN 0.566 nan 8.290 nan 0.000 0.480 385 V N -0.062 119.930 119.914 0.129 0.000 2.789 385 V HA 0.920 5.058 4.120 0.030 0.000 0.311 385 V C -0.598 175.595 176.094 0.166 0.000 1.073 385 V CA -0.109 62.295 62.300 0.173 0.000 0.921 385 V CB 1.737 33.674 31.823 0.190 0.000 1.009 385 V HN 1.684 nan 8.190 nan 0.000 0.426 386 A N 6.568 129.505 122.820 0.196 0.000 2.539 386 A HA 0.936 5.274 4.320 0.030 0.000 0.296 386 A C -1.134 176.576 177.584 0.210 0.000 1.073 386 A CA -0.634 51.509 52.037 0.177 0.000 0.700 386 A CB 2.089 21.180 19.000 0.150 0.000 1.296 386 A HN 1.249 nan 8.150 nan 0.000 0.405 387 M N 1.567 121.270 119.600 0.172 0.000 2.326 387 M HA 0.508 5.005 4.480 0.030 0.000 0.292 387 M C -1.819 174.550 176.300 0.115 0.000 1.081 387 M CA -0.251 55.148 55.300 0.165 0.000 0.919 387 M CB 1.480 34.167 32.600 0.144 0.000 1.634 387 M HN 0.701 nan 8.290 nan 0.000 0.451 388 C N 5.473 124.806 119.300 0.056 0.000 2.330 388 C HA 0.676 5.154 4.460 0.030 0.000 0.344 388 C C -0.250 174.775 174.990 0.058 0.000 1.273 388 C CA -0.760 58.269 59.018 0.018 0.000 1.879 388 C CB 0.002 27.539 27.740 -0.338 0.000 2.376 388 C HN 0.607 nan 8.230 nan 0.000 0.534 389 I N 2.859 123.555 120.570 0.210 0.000 2.509 389 I HA 0.480 4.668 4.170 0.030 0.000 0.293 389 I C -0.090 176.229 176.117 0.336 0.000 1.020 389 I CA -0.318 61.097 61.300 0.192 0.000 1.088 389 I CB 1.570 39.638 38.000 0.113 0.000 1.267 389 I HN 0.722 nan 8.210 nan 0.000 0.430 390 E N 3.214 123.577 120.200 0.271 0.000 2.222 390 E HA 0.415 4.782 4.350 0.030 0.000 0.267 390 E C -0.370 176.297 176.600 0.111 0.000 0.884 390 E CA -0.495 56.048 56.400 0.239 0.000 0.764 390 E CB 1.680 31.574 29.700 0.322 0.000 1.169 390 E HN 0.681 nan 8.360 nan 0.000 0.413 391 S N 3.792 119.528 115.700 0.061 0.000 2.568 391 S HA 0.219 4.706 4.470 0.030 0.000 0.282 391 S C 0.183 174.801 174.600 0.029 0.000 1.338 391 S CA -0.487 57.728 58.200 0.025 0.000 1.045 391 S CB 0.522 63.723 63.200 0.002 0.000 0.873 391 S HN 0.496 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.233 121.223 0.017 0.000 2.949 392 L HA 0.000 4.358 4.340 0.030 0.000 0.249 392 L CA 0.000 54.850 54.840 0.017 0.000 0.813 392 L CB 0.000 42.068 42.059 0.016 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502