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 1m3z_1_D DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLAGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.317 177.300 0.029 0.000 1.155 3 P CA 0.000 63.116 63.100 0.027 0.000 0.800 3 P CB 0.000 31.719 31.700 0.031 0.000 0.726 4 S N 2.356 118.072 115.700 0.027 0.000 2.640 4 S HA 0.695 5.165 4.470 -0.000 0.000 0.320 4 S C -0.526 174.089 174.600 0.025 0.000 1.097 4 S CA -0.566 57.651 58.200 0.028 0.000 1.092 4 S CB 0.125 63.342 63.200 0.028 0.000 0.988 4 S HN 0.281 nan 8.310 nan 0.000 0.470 5 I N 5.306 125.891 120.570 0.026 0.000 2.441 5 I HA 0.552 4.721 4.170 -0.000 0.000 0.295 5 I C 0.042 176.168 176.117 0.016 0.000 0.994 5 I CA -1.127 60.184 61.300 0.019 0.000 1.144 5 I CB 1.474 39.484 38.000 0.017 0.000 1.314 5 I HN 0.482 nan 8.210 nan 0.000 0.445 6 V N 4.072 123.991 119.914 0.008 0.000 2.914 6 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 6 V C -0.250 175.840 176.094 -0.007 0.000 1.084 6 V CA -0.846 61.456 62.300 0.003 0.000 0.963 6 V CB 2.230 34.054 31.823 0.003 0.000 1.025 6 V HN 0.471 nan 8.190 nan 0.000 0.432 7 I N 4.012 124.572 120.570 -0.016 0.000 2.311 7 I HA 0.331 4.501 4.170 -0.000 0.000 0.297 7 I C 1.704 177.802 176.117 -0.033 0.000 1.131 7 I CA 0.244 61.528 61.300 -0.028 0.000 1.289 7 I CB 1.009 38.985 38.000 -0.041 0.000 1.446 7 I HN 0.935 nan 8.210 nan 0.000 0.524 8 A N 5.037 127.846 122.820 -0.019 0.000 1.908 8 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 8 A C 1.125 178.700 177.584 -0.016 0.000 1.181 8 A CA 1.775 53.804 52.037 -0.014 0.000 0.627 8 A CB -0.165 18.834 19.000 -0.002 0.000 0.818 8 A HN 0.715 nan 8.150 nan 0.000 0.445 9 S N -3.921 111.774 115.700 -0.009 0.000 2.615 9 S HA 0.761 5.230 4.470 -0.000 0.000 0.269 9 S C -0.780 173.841 174.600 0.035 0.000 1.161 9 S CA -0.139 58.071 58.200 0.017 0.000 0.817 9 S CB 1.274 64.502 63.200 0.048 0.000 1.131 9 S HN 1.790 nan 8.310 nan 0.000 0.467 10 A N -0.043 122.848 122.820 0.117 0.000 2.589 10 A HA 0.973 5.293 4.320 -0.000 0.000 0.296 10 A C -0.787 176.969 177.584 0.286 0.000 1.062 10 A CA -0.332 51.806 52.037 0.169 0.000 0.686 10 A CB 0.938 20.022 19.000 0.139 0.000 1.282 10 A HN 2.303 nan 8.150 nan 0.000 0.404 11 A N 1.420 124.344 122.820 0.173 0.000 2.574 11 A HA 0.925 5.245 4.320 -0.000 0.000 0.297 11 A C -0.538 177.083 177.584 0.063 0.000 1.062 11 A CA -0.385 51.719 52.037 0.111 0.000 0.686 11 A CB 1.337 20.378 19.000 0.068 0.000 1.285 11 A HN 1.719 nan 8.150 nan 0.000 0.403 12 R N -0.247 120.271 120.500 0.030 0.000 2.867 12 R HA 0.829 5.168 4.340 -0.000 0.000 0.268 12 R C -0.238 176.062 176.300 -0.001 0.000 1.014 12 R CA -0.104 56.000 56.100 0.007 0.000 0.946 12 R CB 1.205 31.510 30.300 0.008 0.000 1.208 12 R HN 0.794 nan 8.270 nan 0.000 0.477 13 T N -1.334 113.212 114.554 -0.014 0.000 2.816 13 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 13 T C 0.736 175.470 174.700 0.058 0.000 0.993 13 T CA -0.455 61.660 62.100 0.024 0.000 0.994 13 T CB 1.086 69.909 68.868 -0.075 0.000 1.025 13 T HN 0.768 nan 8.240 nan 0.000 0.529 14 A N 1.083 123.979 122.820 0.127 0.000 2.507 14 A HA 0.486 4.806 4.320 -0.000 0.000 0.235 14 A C 0.329 178.006 177.584 0.154 0.000 1.070 14 A CA -0.615 51.474 52.037 0.086 0.000 0.768 14 A CB -0.237 18.812 19.000 0.082 0.000 1.011 14 A HN 0.839 nan 8.150 nan 0.000 0.502 15 V N 1.744 121.687 119.914 0.048 0.000 2.465 15 V HA 0.527 4.647 4.120 -0.000 0.000 0.279 15 V C 1.088 177.192 176.094 0.018 0.000 1.045 15 V CA 0.255 62.595 62.300 0.066 0.000 0.938 15 V CB 1.116 32.937 31.823 -0.002 0.000 0.986 15 V HN 1.127 nan 8.190 nan 0.000 0.467 16 G N 3.115 111.923 108.800 0.013 0.000 2.412 16 G HA2 0.535 4.495 3.960 -0.000 0.000 0.318 16 G HA3 0.535 4.495 3.960 -0.000 0.000 0.318 16 G C -0.129 174.740 174.900 -0.052 0.000 1.146 16 G CA -0.409 44.582 45.100 -0.182 0.000 0.882 16 G HN 0.690 nan 8.290 nan 0.000 0.501 17 S N -0.183 115.501 115.700 -0.027 0.000 2.624 17 S HA 0.342 4.812 4.470 -0.000 0.000 0.263 17 S C -0.289 174.367 174.600 0.094 0.000 1.287 17 S CA -0.439 57.799 58.200 0.063 0.000 0.990 17 S CB 0.949 64.251 63.200 0.170 0.000 0.950 17 S HN 0.428 nan 8.310 nan 0.000 0.561 18 F N 2.715 122.633 119.950 -0.053 0.000 2.538 18 F HA 0.140 4.667 4.527 -0.000 0.000 0.371 18 F C 1.067 176.864 175.800 -0.005 0.000 1.087 18 F CA -0.597 57.383 58.000 -0.034 0.000 1.250 18 F CB -0.647 38.336 39.000 -0.030 0.000 1.110 18 F HN 0.594 nan 8.300 nan 0.000 0.570 19 N N 2.607 121.045 118.700 -0.437 0.000 2.696 19 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 19 N C 0.414 175.840 175.510 -0.141 0.000 1.090 19 N CA 0.970 53.820 53.050 -0.332 0.000 0.716 19 N CB -1.213 37.025 38.487 -0.415 0.000 1.020 19 N HN 0.839 nan 8.380 nan 0.000 0.548 20 G N -0.357 108.391 108.800 -0.086 0.000 3.365 20 G HA2 0.549 4.508 3.960 -0.000 0.000 0.185 20 G HA3 0.549 4.508 3.960 -0.000 0.000 0.185 20 G C 1.169 175.997 174.900 -0.120 0.000 1.565 20 G CA 0.516 45.566 45.100 -0.084 0.000 0.984 20 G HN 0.285 nan 8.290 nan 0.000 0.604 21 A N -0.574 122.104 122.820 -0.236 0.000 1.908 21 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 21 A C 1.594 179.049 177.584 -0.214 0.000 1.181 21 A CA 1.517 53.350 52.037 -0.340 0.000 0.627 21 A CB -0.493 18.119 19.000 -0.648 0.000 0.818 21 A HN 0.349 nan 8.150 nan 0.000 0.445 22 F N -0.757 119.182 119.950 -0.017 0.000 2.684 22 F HA 0.493 5.020 4.527 -0.000 0.000 0.298 22 F C 1.984 177.755 175.800 -0.048 0.000 1.120 22 F CA -0.796 57.179 58.000 -0.043 0.000 1.332 22 F CB -0.909 38.023 39.000 -0.112 0.000 0.986 22 F HN 0.222 nan 8.300 nan 0.000 0.524 23 A N 0.432 123.301 122.820 0.081 0.000 1.986 23 A HA -0.213 4.106 4.320 -0.000 0.000 0.220 23 A C 1.797 179.390 177.584 0.015 0.000 1.171 23 A CA 1.894 53.933 52.037 0.004 0.000 0.640 23 A CB -0.377 18.594 19.000 -0.048 0.000 0.811 23 A HN 0.370 nan 8.150 nan 0.000 0.451 24 N N -0.602 118.127 118.700 0.047 0.000 2.291 24 N HA 0.089 4.829 4.740 -0.000 0.000 0.244 24 N C -0.936 174.598 175.510 0.040 0.000 1.216 24 N CA 0.143 53.214 53.050 0.034 0.000 0.879 24 N CB 0.866 39.371 38.487 0.030 0.000 1.167 24 N HN 0.198 nan 8.380 nan 0.000 0.515 25 T N 3.112 117.691 114.554 0.043 0.000 2.756 25 T HA 0.327 4.677 4.350 -0.000 0.000 0.290 25 T C -2.500 172.136 174.700 -0.107 0.000 0.985 25 T CA -1.316 60.775 62.100 -0.016 0.000 0.955 25 T CB 2.276 71.128 68.868 -0.027 0.000 0.930 25 T HN 0.028 nan 8.240 nan 0.000 0.451 26 P HA 0.228 nan 4.420 nan 0.000 0.271 26 P C 0.664 177.802 177.300 -0.270 0.000 1.218 26 P CA -0.319 62.673 63.100 -0.181 0.000 0.780 26 P CB 0.691 32.269 31.700 -0.205 0.000 0.901 27 A N 3.148 125.876 122.820 -0.153 0.000 1.917 27 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 27 A C 2.030 179.520 177.584 -0.157 0.000 1.182 27 A CA 1.852 53.795 52.037 -0.155 0.000 0.633 27 A CB -1.834 17.126 19.000 -0.067 0.000 0.819 27 A HN 0.812 nan 8.150 nan 0.000 0.448 28 H N -0.965 118.052 119.070 -0.089 0.000 2.491 28 H HA -0.006 4.550 4.556 -0.000 0.000 0.290 28 H C 1.474 176.769 175.328 -0.056 0.000 1.050 28 H CA 1.317 57.325 56.048 -0.066 0.000 1.309 28 H CB -0.370 29.371 29.762 -0.036 0.000 1.392 28 H HN 0.651 nan 8.280 nan 0.000 0.554 29 E N 1.004 120.971 120.200 -0.388 0.000 2.072 29 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 29 E C 2.519 179.035 176.600 -0.140 0.000 0.985 29 E CA 0.828 57.126 56.400 -0.170 0.000 0.801 29 E CB 0.110 29.727 29.700 -0.138 0.000 0.750 29 E HN 0.424 nan 8.360 nan 0.000 0.452 30 L N 0.388 121.352 121.223 -0.433 0.000 2.141 30 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 30 L C 2.518 179.229 176.870 -0.266 0.000 1.094 30 L CA 1.016 55.492 54.840 -0.607 0.000 0.763 30 L CB -0.521 41.081 42.059 -0.762 0.000 0.908 30 L HN 0.203 nan 8.230 nan 0.000 0.437 31 G N -0.264 108.438 108.800 -0.165 0.000 2.404 31 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 31 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 31 G C 1.816 176.702 174.900 -0.024 0.000 1.174 31 G CA 0.713 45.767 45.100 -0.078 0.000 0.780 31 G HN 0.423 nan 8.290 nan 0.000 0.537 32 A N 0.318 123.147 122.820 0.015 0.000 1.917 32 A HA -0.083 4.236 4.320 -0.000 0.000 0.219 32 A C 2.510 180.124 177.584 0.049 0.000 1.182 32 A CA 2.600 54.663 52.037 0.044 0.000 0.633 32 A CB -1.018 18.028 19.000 0.077 0.000 0.819 32 A HN 0.312 nan 8.150 nan 0.000 0.448 33 T N -0.344 114.256 114.554 0.077 0.000 2.777 33 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 33 T C 2.004 176.738 174.700 0.058 0.000 1.040 33 T CA 1.896 64.061 62.100 0.109 0.000 1.141 33 T CB -0.602 68.433 68.868 0.278 0.000 0.868 33 T HN 0.657 nan 8.240 nan 0.000 0.444 34 V N -0.048 119.878 119.914 0.020 0.000 2.453 34 V HA 0.005 4.125 4.120 -0.000 0.000 0.247 34 V C 2.212 178.313 176.094 0.012 0.000 1.048 34 V CA 1.121 63.427 62.300 0.010 0.000 1.049 34 V CB -1.018 30.797 31.823 -0.014 0.000 0.672 34 V HN 0.435 nan 8.190 nan 0.000 0.457 35 I N 1.234 121.807 120.570 0.004 0.000 2.208 35 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 35 I C 2.825 178.950 176.117 0.014 0.000 1.097 35 I CA 2.093 63.395 61.300 0.003 0.000 1.363 35 I CB -0.461 37.537 38.000 -0.003 0.000 1.051 35 I HN 0.300 nan 8.210 nan 0.000 0.413 36 S N 0.311 116.024 115.700 0.021 0.000 2.383 36 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 36 S C 2.179 176.795 174.600 0.026 0.000 1.026 36 S CA 1.197 59.411 58.200 0.022 0.000 0.981 36 S CB -0.245 62.969 63.200 0.024 0.000 0.818 36 S HN 0.542 nan 8.310 nan 0.000 0.472 37 A N 1.281 124.120 122.820 0.031 0.000 1.968 37 A HA -0.015 4.304 4.320 -0.000 0.000 0.217 37 A C 2.386 179.997 177.584 0.046 0.000 1.169 37 A CA 1.440 53.499 52.037 0.038 0.000 0.638 37 A CB -0.852 18.172 19.000 0.040 0.000 0.812 37 A HN 0.511 nan 8.150 nan 0.000 0.446 38 V N -2.417 117.522 119.914 0.042 0.000 2.427 38 V HA -0.148 3.971 4.120 -0.000 0.000 0.248 38 V C 2.123 178.238 176.094 0.035 0.000 1.051 38 V CA 1.584 63.911 62.300 0.046 0.000 1.048 38 V CB -0.953 30.891 31.823 0.034 0.000 0.666 38 V HN 0.235 nan 8.190 nan 0.000 0.456 39 L N 0.857 122.095 121.223 0.026 0.000 1.976 39 L HA -0.090 4.249 4.340 -0.000 0.000 0.209 39 L C 2.781 179.666 176.870 0.025 0.000 1.071 39 L CA 2.174 57.026 54.840 0.021 0.000 0.746 39 L CB -1.654 40.414 42.059 0.016 0.000 0.890 39 L HN 0.434 nan 8.230 nan 0.000 0.432 40 E N -0.549 119.667 120.200 0.026 0.000 2.065 40 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 40 E C 2.291 178.912 176.600 0.034 0.000 1.016 40 E CA 1.703 58.119 56.400 0.027 0.000 0.818 40 E CB -0.176 29.540 29.700 0.027 0.000 0.749 40 E HN 0.392 nan 8.360 nan 0.000 0.453 41 R N -0.057 120.470 120.500 0.046 0.000 2.120 41 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 41 R C 2.112 178.443 176.300 0.051 0.000 1.123 41 R CA 1.138 57.274 56.100 0.061 0.000 0.975 41 R CB -0.116 30.240 30.300 0.094 0.000 0.866 41 R HN 0.119 nan 8.270 nan 0.000 0.446 42 A N -0.306 122.538 122.820 0.040 0.000 2.147 42 A HA 0.233 4.553 4.320 -0.000 0.000 0.211 42 A C 1.442 179.040 177.584 0.023 0.000 1.160 42 A CA 0.665 52.720 52.037 0.029 0.000 0.781 42 A CB 0.054 19.068 19.000 0.023 0.000 0.842 42 A HN 0.392 nan 8.150 nan 0.000 0.475 43 G N -0.973 107.840 108.800 0.023 0.000 2.176 43 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.252 43 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.252 43 G C 0.013 174.922 174.900 0.015 0.000 1.024 43 G CA 0.262 45.373 45.100 0.018 0.000 0.755 43 G HN 0.803 nan 8.290 nan 0.000 0.507 44 V N 0.561 120.484 119.914 0.015 0.000 2.427 44 V HA 0.763 4.883 4.120 -0.000 0.000 0.286 44 V C 0.925 177.026 176.094 0.012 0.000 1.034 44 V CA -0.323 61.984 62.300 0.013 0.000 0.893 44 V CB 1.583 33.413 31.823 0.012 0.000 0.982 44 V HN 1.080 nan 8.190 nan 0.000 0.452 45 A N 3.784 126.610 122.820 0.011 0.000 2.425 45 A HA 0.611 4.930 4.320 -0.000 0.000 0.249 45 A C 1.484 179.074 177.584 0.010 0.000 1.084 45 A CA 0.345 52.388 52.037 0.010 0.000 0.781 45 A CB 0.595 19.601 19.000 0.009 0.000 1.019 45 A HN 1.323 nan 8.150 nan 0.000 0.490 46 A N 2.484 125.310 122.820 0.010 0.000 1.978 46 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 46 A C 2.120 179.710 177.584 0.009 0.000 1.170 46 A CA 2.120 54.163 52.037 0.009 0.000 0.636 46 A CB -1.053 17.953 19.000 0.009 0.000 0.810 46 A HN 1.469 nan 8.150 nan 0.000 0.448 47 G N -0.714 108.091 108.800 0.009 0.000 2.535 47 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 47 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 47 G C 1.156 176.062 174.900 0.010 0.000 1.122 47 G CA 0.805 45.910 45.100 0.009 0.000 0.769 47 G HN 0.702 nan 8.290 nan 0.000 0.549 48 E N -0.441 119.765 120.200 0.009 0.000 2.479 48 E HA 0.124 4.473 4.350 -0.000 0.000 0.193 48 E C -0.019 176.587 176.600 0.010 0.000 1.049 48 E CA -0.371 56.035 56.400 0.010 0.000 0.870 48 E CB 0.742 30.448 29.700 0.009 0.000 0.944 48 E HN 0.173 nan 8.360 nan 0.000 0.492 49 V N 2.275 122.195 119.914 0.010 0.000 2.455 49 V HA 0.008 4.128 4.120 -0.000 0.000 0.273 49 V C 0.733 176.835 176.094 0.014 0.000 1.045 49 V CA 0.113 62.418 62.300 0.009 0.000 0.976 49 V CB 1.021 32.847 31.823 0.005 0.000 0.993 49 V HN 0.206 nan 8.190 nan 0.000 0.475 50 N N 3.323 122.034 118.700 0.018 0.000 2.207 50 N HA 0.022 4.762 4.740 -0.000 0.000 0.182 50 N C 0.498 176.032 175.510 0.040 0.000 1.020 50 N CA 0.600 53.667 53.050 0.028 0.000 0.858 50 N CB 0.444 38.950 38.487 0.032 0.000 0.991 50 N HN 0.800 nan 8.380 nan 0.000 0.427 51 E N -0.271 119.950 120.200 0.036 0.000 2.392 51 E HA 0.368 4.718 4.350 -0.000 0.000 0.279 51 E C -1.905 174.688 176.600 -0.013 0.000 0.964 51 E CA -0.573 55.854 56.400 0.046 0.000 0.777 51 E CB 2.012 31.782 29.700 0.116 0.000 1.249 51 E HN -0.269 nan 8.360 nan 0.000 0.449 52 V N 4.441 124.325 119.914 -0.049 0.000 2.448 52 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 52 V C -0.292 175.631 176.094 -0.285 0.000 1.025 52 V CA -0.540 61.686 62.300 -0.124 0.000 0.859 52 V CB 1.287 33.060 31.823 -0.083 0.000 0.988 52 V HN 0.530 nan 8.190 nan 0.000 0.431 53 I N 6.116 126.446 120.570 -0.400 0.000 2.418 53 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 53 I C -0.874 174.962 176.117 -0.468 0.000 1.008 53 I CA -0.411 60.448 61.300 -0.736 0.000 1.104 53 I CB 1.728 39.199 38.000 -0.881 0.000 1.264 53 I HN 0.330 nan 8.210 nan 0.000 0.438 54 L N 5.210 126.185 121.223 -0.412 0.000 2.409 54 L HA 0.551 4.891 4.340 -0.000 0.000 0.272 54 L C 0.543 177.292 176.870 -0.202 0.000 0.980 54 L CA -0.768 53.926 54.840 -0.243 0.000 0.826 54 L CB 2.071 44.037 42.059 -0.155 0.000 1.268 54 L HN 0.685 nan 8.230 nan 0.000 0.407 55 G N 2.021 110.726 108.800 -0.157 0.000 2.313 55 G HA2 0.272 4.231 3.960 -0.000 0.000 0.250 55 G HA3 0.272 4.231 3.960 -0.000 0.000 0.250 55 G C -0.623 174.234 174.900 -0.071 0.000 1.281 55 G CA 0.140 45.181 45.100 -0.098 0.000 0.917 55 G HN 0.638 nan 8.290 nan 0.000 0.501 56 Q N 1.887 121.658 119.800 -0.048 0.000 2.280 56 Q HA 0.294 4.634 4.340 -0.000 0.000 0.259 56 Q C -0.124 175.861 176.000 -0.025 0.000 0.964 56 Q CA -0.762 55.019 55.803 -0.038 0.000 0.844 56 Q CB 2.050 30.769 28.738 -0.032 0.000 1.334 56 Q HN 0.308 nan 8.270 nan 0.000 0.423 57 V N 3.807 123.701 119.914 -0.033 0.000 2.685 57 V HA 0.063 4.183 4.120 -0.000 0.000 0.244 57 V C 0.716 176.793 176.094 -0.028 0.000 1.054 57 V CA 0.762 63.043 62.300 -0.031 0.000 1.076 57 V CB 0.193 31.987 31.823 -0.048 0.000 0.725 57 V HN 0.655 nan 8.190 nan 0.000 0.467 58 L N 2.153 123.359 121.223 -0.028 0.000 2.679 58 L HA 0.324 4.664 4.340 -0.000 0.000 0.238 58 L C -1.739 175.128 176.870 -0.005 0.000 1.330 58 L CA -0.844 53.984 54.840 -0.020 0.000 0.935 58 L CB 1.055 43.099 42.059 -0.025 0.000 1.243 58 L HN 0.188 nan 8.230 nan 0.000 0.484 59 P HA 0.043 nan 4.420 nan 0.000 0.245 59 P C 0.733 178.043 177.300 0.017 0.000 1.206 59 P CA 0.115 63.222 63.100 0.010 0.000 0.781 59 P CB 0.326 32.032 31.700 0.010 0.000 0.994 60 A N 0.725 123.553 122.820 0.015 0.000 2.546 60 A HA 0.397 4.717 4.320 -0.000 0.000 0.243 60 A C 1.596 179.197 177.584 0.029 0.000 1.063 60 A CA 0.792 52.841 52.037 0.020 0.000 0.757 60 A CB -1.208 17.804 19.000 0.019 0.000 0.991 60 A HN 0.379 nan 8.150 nan 0.000 0.503 61 G N 1.356 110.174 108.800 0.030 0.000 2.184 61 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 61 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 61 G C 0.591 175.514 174.900 0.040 0.000 0.975 61 G CA 0.796 45.917 45.100 0.035 0.000 0.642 61 G HN 0.890 nan 8.290 nan 0.000 0.536 62 E N 0.212 120.435 120.200 0.039 0.000 2.474 62 E HA 0.429 4.779 4.350 -0.000 0.000 0.195 62 E C 1.340 177.954 176.600 0.023 0.000 1.039 62 E CA 0.764 57.198 56.400 0.057 0.000 0.881 62 E CB -0.037 29.708 29.700 0.075 0.000 0.970 62 E HN 1.634 nan 8.360 nan 0.000 0.486 63 G N 1.123 109.926 108.800 0.006 0.000 2.707 63 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.686 63 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.686 63 G C -0.740 174.144 174.900 -0.027 0.000 1.315 63 G CA -0.706 44.384 45.100 -0.018 0.000 0.832 63 G HN 0.234 nan 8.290 nan 0.000 0.573 64 Q N 0.263 120.046 119.800 -0.029 0.000 2.315 64 Q HA 0.182 4.522 4.340 -0.000 0.000 0.289 64 Q C 1.038 177.019 176.000 -0.033 0.000 1.044 64 Q CA 0.543 56.333 55.803 -0.021 0.000 0.920 64 Q CB 0.231 28.958 28.738 -0.018 0.000 1.214 64 Q HN 0.869 nan 8.270 nan 0.000 0.392 65 N N 2.454 121.148 118.700 -0.011 0.000 2.652 65 N HA -0.166 4.574 4.740 -0.000 0.000 0.281 65 N C -2.288 173.199 175.510 -0.037 0.000 1.084 65 N CA 0.019 53.067 53.050 -0.003 0.000 0.775 65 N CB -0.250 38.245 38.487 0.013 0.000 0.923 65 N HN 0.425 nan 8.380 nan 0.000 0.558 66 P HA -0.141 nan 4.420 nan 0.000 0.218 66 P C 1.063 178.337 177.300 -0.044 0.000 1.146 66 P CA 1.974 65.035 63.100 -0.065 0.000 0.813 66 P CB 0.050 31.750 31.700 -0.000 0.000 0.778 67 A N -0.508 122.294 122.820 -0.029 0.000 1.969 67 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 67 A C 2.359 179.924 177.584 -0.032 0.000 1.169 67 A CA 1.603 53.617 52.037 -0.039 0.000 0.635 67 A CB -0.903 18.057 19.000 -0.067 0.000 0.810 67 A HN 0.016 nan 8.150 nan 0.000 0.445 68 R N 0.094 120.579 120.500 -0.026 0.000 2.090 68 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 68 R C 2.165 178.436 176.300 -0.048 0.000 1.110 68 R CA 1.921 58.008 56.100 -0.022 0.000 0.973 68 R CB -0.579 29.715 30.300 -0.010 0.000 0.869 68 R HN 0.661 nan 8.270 nan 0.000 0.440 69 Q N -0.539 119.198 119.800 -0.104 0.000 2.124 69 Q HA -0.103 4.236 4.340 -0.000 0.000 0.202 69 Q C 2.069 178.043 176.000 -0.043 0.000 0.977 69 Q CA 1.675 57.369 55.803 -0.182 0.000 0.850 69 Q CB -0.198 28.220 28.738 -0.533 0.000 0.901 69 Q HN 0.462 nan 8.270 nan 0.000 0.429 70 A N 1.159 123.989 122.820 0.017 0.000 1.873 70 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 70 A C 2.313 179.918 177.584 0.035 0.000 1.186 70 A CA 1.541 53.622 52.037 0.073 0.000 0.616 70 A CB -0.740 18.285 19.000 0.041 0.000 0.823 70 A HN 0.388 nan 8.150 nan 0.000 0.442 71 A N -1.011 121.812 122.820 0.006 0.000 1.898 71 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 71 A C 2.202 179.792 177.584 0.010 0.000 1.181 71 A CA 1.872 53.910 52.037 0.002 0.000 0.620 71 A CB -0.440 18.556 19.000 -0.006 0.000 0.819 71 A HN 0.430 nan 8.150 nan 0.000 0.442 72 M N -0.632 118.973 119.600 0.008 0.000 2.156 72 M HA -0.066 4.413 4.480 -0.000 0.000 0.264 72 M C 2.146 178.459 176.300 0.022 0.000 1.067 72 M CA 1.834 57.140 55.300 0.009 0.000 1.131 72 M CB -0.941 31.657 32.600 -0.003 0.000 1.368 72 M HN 0.572 nan 8.290 nan 0.000 0.416 73 K N 0.587 121.012 120.400 0.042 0.000 2.097 73 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 73 K C 1.688 178.313 176.600 0.042 0.000 1.049 73 K CA 1.412 57.733 56.287 0.057 0.000 0.933 73 K CB -0.027 32.538 32.500 0.107 0.000 0.717 73 K HN 0.218 nan 8.250 nan 0.000 0.442 74 A N 0.043 122.886 122.820 0.038 0.000 2.239 74 A HA 0.160 4.480 4.320 -0.000 0.000 0.209 74 A C 1.377 178.972 177.584 0.019 0.000 1.171 74 A CA 0.914 52.967 52.037 0.027 0.000 0.768 74 A CB -0.579 18.435 19.000 0.023 0.000 0.790 74 A HN 0.612 nan 8.150 nan 0.000 0.478 75 G N -1.786 107.024 108.800 0.017 0.000 2.157 75 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 75 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 75 G C 0.190 175.096 174.900 0.011 0.000 0.979 75 G CA 0.039 45.146 45.100 0.013 0.000 0.650 75 G HN 0.764 nan 8.290 nan 0.000 0.529 76 V N 3.459 123.379 119.914 0.010 0.000 2.540 76 V HA 0.291 4.411 4.120 -0.000 0.000 0.297 76 V C -0.500 175.599 176.094 0.009 0.000 1.024 76 V CA -0.513 61.793 62.300 0.009 0.000 1.105 76 V CB 0.800 32.627 31.823 0.007 0.000 0.938 76 V HN 0.346 nan 8.190 nan 0.000 0.482 77 P HA 0.022 nan 4.420 nan 0.000 0.271 77 P C 0.603 177.909 177.300 0.010 0.000 1.233 77 P CA -0.287 62.819 63.100 0.009 0.000 0.789 77 P CB 0.536 32.241 31.700 0.009 0.000 0.951 78 Q N 0.717 120.522 119.800 0.009 0.000 2.234 78 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 78 Q C 1.767 177.774 176.000 0.011 0.000 0.980 78 Q CA 1.769 57.577 55.803 0.009 0.000 0.869 78 Q CB -0.502 28.240 28.738 0.006 0.000 0.912 78 Q HN 0.546 nan 8.270 nan 0.000 0.436 79 E N 1.263 121.470 120.200 0.012 0.000 2.160 79 E HA -0.099 4.250 4.350 -0.000 0.000 0.195 79 E C 0.493 177.104 176.600 0.018 0.000 0.991 79 E CA 0.788 57.196 56.400 0.013 0.000 0.810 79 E CB -0.066 29.641 29.700 0.012 0.000 0.742 79 E HN 0.517 nan 8.360 nan 0.000 0.466 80 A N 0.187 123.019 122.820 0.021 0.000 2.310 80 A HA 0.344 4.664 4.320 -0.000 0.000 0.260 80 A C 0.388 177.996 177.584 0.039 0.000 1.112 80 A CA 0.223 52.277 52.037 0.029 0.000 0.804 80 A CB 0.352 19.367 19.000 0.024 0.000 1.081 80 A HN 0.344 nan 8.150 nan 0.000 0.499 81 T N -2.839 111.751 114.554 0.060 0.000 2.930 81 T HA 0.804 5.153 4.350 -0.000 0.000 0.290 81 T C -0.519 174.251 174.700 0.116 0.000 1.052 81 T CA -0.080 62.075 62.100 0.092 0.000 1.017 81 T CB 1.754 70.691 68.868 0.115 0.000 1.137 81 T HN 1.985 nan 8.240 nan 0.000 0.511 82 A N 1.569 124.479 122.820 0.149 0.000 2.549 82 A HA 0.831 5.150 4.320 -0.000 0.000 0.297 82 A C -1.554 176.183 177.584 0.255 0.000 1.061 82 A CA -1.073 51.036 52.037 0.121 0.000 0.690 82 A CB 1.450 20.467 19.000 0.027 0.000 1.287 82 A HN 1.114 nan 8.150 nan 0.000 0.402 83 W N 0.762 122.049 121.300 -0.021 0.000 3.074 83 W HA 0.731 5.391 4.660 -0.000 0.000 0.332 83 W C -0.400 176.105 176.519 -0.023 0.000 1.253 83 W CA -0.872 56.460 57.345 -0.022 0.000 1.180 83 W CB 1.012 30.459 29.460 -0.021 0.000 1.445 83 W HN 1.218 nan 8.180 nan 0.000 0.573 84 G N 1.370 110.269 108.800 0.164 0.000 2.432 84 G HA2 0.798 4.758 3.960 -0.000 0.000 0.331 84 G HA3 0.798 4.758 3.960 -0.000 0.000 0.331 84 G C -1.231 173.758 174.900 0.147 0.000 1.170 84 G CA -1.045 44.070 45.100 0.024 0.000 0.943 84 G HN 0.551 nan 8.290 nan 0.000 0.483 85 M N -0.208 119.412 119.600 0.033 0.000 2.575 85 M HA 0.630 5.109 4.480 -0.000 0.000 0.284 85 M C -1.329 174.992 176.300 0.035 0.000 1.253 85 M CA -1.280 54.082 55.300 0.103 0.000 0.861 85 M CB 2.181 34.890 32.600 0.181 0.000 1.733 85 M HN 0.328 nan 8.290 nan 0.000 0.462 86 N N 0.791 119.521 118.700 0.051 0.000 2.491 86 N HA 0.375 5.114 4.740 -0.000 0.000 0.274 86 N C -1.752 173.781 175.510 0.039 0.000 1.023 86 N CA -0.124 52.944 53.050 0.028 0.000 0.902 86 N CB 1.765 40.266 38.487 0.022 0.000 1.267 86 N HN 0.900 nan 8.380 nan 0.000 0.503 87 Q N 5.230 125.051 119.800 0.035 0.000 2.324 87 Q HA 0.322 4.662 4.340 -0.000 0.000 0.373 87 Q C 0.455 176.483 176.000 0.047 0.000 0.909 87 Q CA -0.343 55.489 55.803 0.049 0.000 1.135 87 Q CB -0.022 28.752 28.738 0.059 0.000 1.313 87 Q HN 0.791 nan 8.270 nan 0.000 0.417 88 L N -0.673 120.569 121.223 0.031 0.000 5.153 88 L HA -0.458 3.881 4.340 -0.000 0.000 0.053 88 L C 1.520 178.414 176.870 0.040 0.000 2.685 88 L CA 1.719 56.574 54.840 0.024 0.000 1.719 88 L CB -1.369 40.709 42.059 0.032 0.000 2.722 88 L HN 0.480 nan 8.230 nan 0.000 0.868 89 A N -0.107 122.761 122.820 0.080 0.000 2.172 89 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 89 A C 1.855 179.502 177.584 0.105 0.000 1.154 89 A CA 1.653 53.774 52.037 0.140 0.000 0.701 89 A CB -0.867 18.286 19.000 0.255 0.000 0.789 89 A HN 0.828 nan 8.150 nan 0.000 0.465 90 G N -1.397 107.449 108.800 0.077 0.000 3.042 90 G HA2 0.152 4.112 3.960 -0.000 0.000 0.212 90 G HA3 0.152 4.112 3.960 -0.000 0.000 0.212 90 G C 1.353 176.271 174.900 0.030 0.000 1.166 90 G CA 0.772 45.909 45.100 0.061 0.000 0.767 90 G HN 0.414 nan 8.290 nan 0.000 0.546 91 S N 0.726 116.437 115.700 0.019 0.000 2.383 91 S HA -0.105 4.364 4.470 -0.000 0.000 0.229 91 S C 2.462 177.036 174.600 -0.042 0.000 1.030 91 S CA 1.363 59.556 58.200 -0.011 0.000 1.002 91 S CB -0.258 62.931 63.200 -0.017 0.000 0.829 91 S HN 0.494 nan 8.310 nan 0.000 0.467 92 G N 0.717 109.499 108.800 -0.030 0.000 2.430 92 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 92 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 92 G C 1.307 176.176 174.900 -0.052 0.000 1.146 92 G CA 0.283 45.354 45.100 -0.048 0.000 0.793 92 G HN 0.397 nan 8.290 nan 0.000 0.537 93 L N 0.438 121.644 121.223 -0.028 0.000 2.179 93 L HA 0.283 4.622 4.340 -0.000 0.000 0.208 93 L C 2.569 179.391 176.870 -0.081 0.000 1.096 93 L CA 1.321 56.143 54.840 -0.030 0.000 0.779 93 L CB -0.369 41.698 42.059 0.014 0.000 0.922 93 L HN 0.152 nan 8.230 nan 0.000 0.443 94 R N 0.006 120.455 120.500 -0.084 0.000 2.115 94 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 94 R C 2.115 178.291 176.300 -0.207 0.000 1.100 94 R CA 1.374 57.381 56.100 -0.155 0.000 0.980 94 R CB -0.720 29.531 30.300 -0.082 0.000 0.875 94 R HN 0.394 nan 8.270 nan 0.000 0.445 95 A N -0.159 122.559 122.820 -0.170 0.000 1.908 95 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 95 A C 2.246 179.704 177.584 -0.211 0.000 1.181 95 A CA 1.826 53.731 52.037 -0.220 0.000 0.627 95 A CB -0.769 18.094 19.000 -0.229 0.000 0.818 95 A HN 0.165 nan 8.150 nan 0.000 0.445 96 V N -0.185 119.625 119.914 -0.173 0.000 2.407 96 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 96 V C 3.015 178.992 176.094 -0.195 0.000 1.055 96 V CA 1.965 64.175 62.300 -0.150 0.000 1.049 96 V CB -1.254 30.508 31.823 -0.102 0.000 0.662 96 V HN 0.629 nan 8.190 nan 0.000 0.455 97 A N -0.241 122.394 122.820 -0.307 0.000 1.898 97 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 97 A C 2.211 179.539 177.584 -0.427 0.000 1.181 97 A CA 1.600 53.320 52.037 -0.529 0.000 0.620 97 A CB -0.506 17.839 19.000 -1.092 0.000 0.819 97 A HN 0.485 nan 8.150 nan 0.000 0.442 98 L N -0.470 120.561 121.223 -0.321 0.000 2.042 98 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 98 L C 2.861 179.705 176.870 -0.044 0.000 1.076 98 L CA 1.224 55.990 54.840 -0.122 0.000 0.749 98 L CB -0.875 41.198 42.059 0.022 0.000 0.893 98 L HN 0.485 nan 8.230 nan 0.000 0.432 99 G N -0.427 108.321 108.800 -0.086 0.000 2.476 99 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 99 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 99 G C 1.597 176.477 174.900 -0.034 0.000 1.164 99 G CA 0.921 45.990 45.100 -0.050 0.000 0.768 99 G HN 0.211 nan 8.290 nan 0.000 0.560 100 M N 0.447 120.007 119.600 -0.068 0.000 2.108 100 M HA -0.170 4.310 4.480 -0.000 0.000 0.257 100 M C 2.511 178.806 176.300 -0.007 0.000 1.071 100 M CA 1.929 57.205 55.300 -0.041 0.000 1.093 100 M CB -0.705 31.856 32.600 -0.065 0.000 1.345 100 M HN 0.381 nan 8.290 nan 0.000 0.403 101 Q N -0.570 119.219 119.800 -0.017 0.000 2.119 101 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 101 Q C 2.028 178.052 176.000 0.040 0.000 0.972 101 Q CA 1.305 57.125 55.803 0.029 0.000 0.847 101 Q CB -0.101 28.655 28.738 0.029 0.000 0.903 101 Q HN 0.572 nan 8.270 nan 0.000 0.433 102 Q N 0.402 120.228 119.800 0.044 0.000 2.096 102 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 102 Q C 2.047 178.071 176.000 0.039 0.000 0.982 102 Q CA 1.327 57.164 55.803 0.055 0.000 0.850 102 Q CB -0.265 28.522 28.738 0.082 0.000 0.901 102 Q HN 0.464 nan 8.270 nan 0.000 0.422 103 I N 0.417 121.005 120.570 0.029 0.000 2.500 103 I HA -0.143 4.027 4.170 -0.000 0.000 0.252 103 I C 2.197 178.330 176.117 0.027 0.000 1.142 103 I CA 0.906 62.220 61.300 0.024 0.000 1.451 103 I CB -0.295 37.715 38.000 0.017 0.000 1.093 103 I HN 0.031 nan 8.210 nan 0.000 0.430 104 A N 0.415 123.254 122.820 0.032 0.000 2.066 104 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 104 A C 2.233 179.838 177.584 0.035 0.000 1.157 104 A CA 1.741 53.800 52.037 0.036 0.000 0.670 104 A CB -0.937 18.092 19.000 0.049 0.000 0.804 104 A HN 0.481 nan 8.150 nan 0.000 0.453 105 T N -4.069 110.506 114.554 0.035 0.000 3.169 105 T HA 0.393 4.743 4.350 -0.000 0.000 0.250 105 T C 1.260 175.974 174.700 0.023 0.000 1.111 105 T CA 0.896 63.014 62.100 0.030 0.000 1.010 105 T CB -0.196 68.691 68.868 0.030 0.000 0.984 105 T HN 1.578 nan 8.240 nan 0.000 0.537 106 G N 1.718 110.532 108.800 0.023 0.000 2.198 106 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 106 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 106 G C 0.375 175.287 174.900 0.018 0.000 1.025 106 G CA 0.297 45.408 45.100 0.019 0.000 0.769 106 G HN 0.551 nan 8.290 nan 0.000 0.507 107 D N -0.160 120.253 120.400 0.022 0.000 2.346 107 D HA 0.459 5.099 4.640 -0.000 0.000 0.206 107 D C 1.341 177.657 176.300 0.027 0.000 1.001 107 D CA 1.334 55.348 54.000 0.022 0.000 0.871 107 D CB 0.560 41.374 40.800 0.023 0.000 0.943 107 D HN 1.005 nan 8.370 nan 0.000 0.518 108 A N -0.746 122.091 122.820 0.029 0.000 2.609 108 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 108 A C 0.375 177.973 177.584 0.023 0.000 1.096 108 A CA -0.421 51.634 52.037 0.030 0.000 0.684 108 A CB 1.389 20.413 19.000 0.041 0.000 1.282 108 A HN -0.115 nan 8.150 nan 0.000 0.412 109 S N -0.375 115.337 115.700 0.020 0.000 2.510 109 S HA 0.381 4.850 4.470 -0.000 0.000 0.230 109 S C 0.333 174.941 174.600 0.013 0.000 1.066 109 S CA 0.704 58.913 58.200 0.016 0.000 0.941 109 S CB -0.001 63.207 63.200 0.014 0.000 0.829 109 S HN 0.554 nan 8.310 nan 0.000 0.530 110 I N 2.401 122.979 120.570 0.013 0.000 2.499 110 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 110 I C -1.503 174.617 176.117 0.005 0.000 1.048 110 I CA -0.510 60.794 61.300 0.008 0.000 1.062 110 I CB 2.019 40.023 38.000 0.007 0.000 1.238 110 I HN 0.066 nan 8.210 nan 0.000 0.426 111 I N 6.350 126.918 120.570 -0.004 0.000 2.569 111 I HA 0.440 4.610 4.170 -0.000 0.000 0.296 111 I C -0.156 175.942 176.117 -0.032 0.000 1.028 111 I CA -0.925 60.365 61.300 -0.017 0.000 1.082 111 I CB 2.256 40.243 38.000 -0.021 0.000 1.264 111 I HN 0.120 nan 8.210 nan 0.000 0.429 112 V N 4.651 124.537 119.914 -0.046 0.000 2.394 112 V HA 0.791 4.911 4.120 -0.000 0.000 0.282 112 V C 0.244 176.280 176.094 -0.097 0.000 1.031 112 V CA -0.420 61.846 62.300 -0.056 0.000 0.881 112 V CB 1.455 33.252 31.823 -0.043 0.000 0.982 112 V HN 0.914 nan 8.190 nan 0.000 0.451 113 A N 3.482 126.245 122.820 -0.096 0.000 2.475 113 A HA 1.033 5.353 4.320 -0.000 0.000 0.301 113 A C 0.124 177.644 177.584 -0.108 0.000 1.059 113 A CA 0.172 52.127 52.037 -0.137 0.000 0.710 113 A CB 2.116 21.027 19.000 -0.148 0.000 1.288 113 A HN 1.316 nan 8.150 nan 0.000 0.408 114 G N -0.299 108.425 108.800 -0.127 0.000 2.586 114 G HA2 0.657 4.617 3.960 -0.000 0.000 0.105 114 G HA3 0.657 4.617 3.960 -0.000 0.000 0.105 114 G C -0.150 174.688 174.900 -0.103 0.000 1.129 114 G CA 0.547 45.590 45.100 -0.094 0.000 1.127 114 G HN 1.952 nan 8.290 nan 0.000 0.532 115 G N -0.603 108.149 108.800 -0.080 0.000 2.692 115 G HA2 0.780 4.739 3.960 -0.000 0.000 0.291 115 G HA3 0.780 4.739 3.960 -0.000 0.000 0.291 115 G C -0.782 174.072 174.900 -0.077 0.000 1.423 115 G CA -0.001 45.052 45.100 -0.077 0.000 0.843 115 G HN 1.514 nan 8.290 nan 0.000 0.486 116 M N -0.507 119.046 119.600 -0.078 0.000 2.465 116 M HA 0.892 5.372 4.480 -0.000 0.000 0.284 116 M C -1.838 174.414 176.300 -0.081 0.000 1.212 116 M CA -0.940 54.306 55.300 -0.091 0.000 0.910 116 M CB 2.803 35.346 32.600 -0.095 0.000 1.725 116 M HN 0.457 nan 8.290 nan 0.000 0.477 117 E N 0.922 121.067 120.200 -0.091 0.000 2.347 117 E HA 0.501 4.851 4.350 -0.000 0.000 0.285 117 E C -1.998 174.561 176.600 -0.068 0.000 0.925 117 E CA -0.134 56.222 56.400 -0.073 0.000 0.779 117 E CB 2.461 32.115 29.700 -0.077 0.000 1.233 117 E HN 0.719 nan 8.360 nan 0.000 0.414 118 S N 5.091 120.765 115.700 -0.043 0.000 2.577 118 S HA 0.315 4.785 4.470 -0.000 0.000 0.294 118 S C 0.656 175.280 174.600 0.039 0.000 1.161 118 S CA -0.409 57.788 58.200 -0.006 0.000 1.143 118 S CB 0.185 63.371 63.200 -0.023 0.000 0.991 118 S HN 0.695 nan 8.310 nan 0.000 0.475 119 M N 2.527 122.172 119.600 0.076 0.000 2.319 119 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 119 M C 2.082 178.584 176.300 0.337 0.000 1.068 119 M CA 0.898 56.278 55.300 0.133 0.000 1.118 119 M CB -0.288 32.331 32.600 0.032 0.000 1.395 119 M HN 0.574 nan 8.290 nan 0.000 0.435 120 S N 0.391 116.265 115.700 0.290 0.000 2.383 120 S HA 0.014 4.483 4.470 -0.000 0.000 0.227 120 S C 1.744 176.372 174.600 0.046 0.000 1.026 120 S CA 1.025 59.281 58.200 0.094 0.000 0.981 120 S CB -0.082 63.103 63.200 -0.026 0.000 0.818 120 S HN 0.431 nan 8.310 nan 0.000 0.472 121 M N 1.172 120.806 119.600 0.057 0.000 2.618 121 M HA 0.263 4.743 4.480 -0.000 0.000 0.240 121 M C 0.719 177.051 176.300 0.053 0.000 1.123 121 M CA -0.070 55.253 55.300 0.039 0.000 1.060 121 M CB -1.333 31.280 32.600 0.022 0.000 1.535 121 M HN 0.154 nan 8.290 nan 0.000 0.507 122 A N 3.105 125.969 122.820 0.072 0.000 2.450 122 A HA 0.431 4.750 4.320 -0.000 0.000 0.255 122 A C -2.014 175.608 177.584 0.064 0.000 1.096 122 A CA -0.803 51.267 52.037 0.055 0.000 0.778 122 A CB -0.501 18.526 19.000 0.045 0.000 1.031 122 A HN 0.145 nan 8.150 nan 0.000 0.494 123 P HA 0.440 nan 4.420 nan 0.000 0.283 123 P C -0.878 176.467 177.300 0.074 0.000 1.278 123 P CA -0.410 62.750 63.100 0.100 0.000 0.834 123 P CB 0.666 32.416 31.700 0.084 0.000 1.150 124 H N -1.205 117.896 119.070 0.052 0.000 2.481 124 H HA 0.504 5.060 4.556 0.000 0.000 0.339 124 H C 0.261 175.627 175.328 0.063 0.000 1.131 124 H CA 0.144 56.228 56.048 0.059 0.000 1.301 124 H CB 0.478 30.275 29.762 0.058 0.000 1.476 124 H HN 0.644 nan 8.280 nan 0.000 0.529 125 C N 0.806 120.209 119.300 0.172 0.000 3.241 125 C HA 0.985 5.445 4.460 -0.000 0.000 0.312 125 C C -0.945 174.136 174.990 0.151 0.000 1.350 125 C CA -0.583 58.515 59.018 0.133 0.000 1.415 125 C CB 0.752 28.541 27.740 0.082 0.000 1.770 125 C HN 1.025 nan 8.230 nan 0.000 0.466 126 A N 0.646 123.543 122.820 0.130 0.000 2.574 126 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 126 A C -1.261 176.352 177.584 0.049 0.000 1.062 126 A CA -0.240 51.868 52.037 0.118 0.000 0.686 126 A CB 0.883 20.002 19.000 0.198 0.000 1.285 126 A HN 1.365 nan 8.150 nan 0.000 0.403 127 H N 2.512 121.551 119.070 -0.050 0.000 2.742 127 H HA 0.545 5.100 4.556 -0.000 0.000 0.302 127 H C -0.757 174.481 175.328 -0.150 0.000 1.069 127 H CA 0.232 56.235 56.048 -0.076 0.000 1.446 127 H CB 0.787 30.514 29.762 -0.058 0.000 1.462 127 H HN 0.534 nan 8.280 nan 0.000 0.499 128 L N 4.831 125.660 121.223 -0.656 0.000 3.410 128 L HA 0.189 4.528 4.340 -0.000 0.000 0.309 128 L C 2.225 178.829 176.870 -0.443 0.000 1.254 128 L CA -0.066 54.483 54.840 -0.485 0.000 1.048 128 L CB 0.381 42.260 42.059 -0.300 0.000 1.442 128 L HN 0.523 nan 8.230 nan 0.000 0.615 129 R N 0.561 120.676 120.500 -0.641 0.000 2.057 129 R HA -0.034 4.305 4.340 -0.000 0.000 0.229 129 R C 2.173 178.355 176.300 -0.197 0.000 1.136 129 R CA 1.595 57.499 56.100 -0.327 0.000 0.952 129 R CB -0.272 29.899 30.300 -0.214 0.000 0.848 129 R HN 0.361 nan 8.270 nan 0.000 0.430 130 G N -0.235 108.460 108.800 -0.175 0.000 2.470 130 G HA2 0.102 4.062 3.960 -0.000 0.000 0.220 130 G HA3 0.102 4.062 3.960 -0.000 0.000 0.220 130 G C 0.521 175.367 174.900 -0.090 0.000 1.121 130 G CA 0.664 45.725 45.100 -0.063 0.000 0.766 130 G HN 0.663 nan 8.290 nan 0.000 0.553 131 G N -2.015 106.690 108.800 -0.158 0.000 2.756 131 G HA2 0.037 3.996 3.960 -0.000 0.000 0.678 131 G HA3 0.037 3.996 3.960 -0.000 0.000 0.678 131 G C -0.709 174.110 174.900 -0.135 0.000 1.349 131 G CA -0.405 44.609 45.100 -0.143 0.000 0.847 131 G HN 0.905 nan 8.290 nan 0.000 0.548 132 V N 2.292 122.136 119.914 -0.116 0.000 2.305 132 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 132 V C 1.258 177.351 176.094 -0.002 0.000 1.020 132 V CA -0.559 61.696 62.300 -0.076 0.000 0.811 132 V CB 1.210 32.965 31.823 -0.112 0.000 1.031 132 V HN 0.772 nan 8.190 nan 0.000 0.439 133 K N 2.718 123.119 120.400 0.002 0.000 2.057 133 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 133 K C 0.490 177.108 176.600 0.030 0.000 1.049 133 K CA 1.539 57.834 56.287 0.013 0.000 0.931 133 K CB 0.173 32.678 32.500 0.010 0.000 0.714 133 K HN 0.653 nan 8.250 nan 0.000 0.440 134 M N -1.800 117.825 119.600 0.043 0.000 2.490 134 M HA 0.375 4.855 4.480 -0.000 0.000 0.286 134 M C -1.387 174.955 176.300 0.070 0.000 1.185 134 M CA 0.213 55.544 55.300 0.052 0.000 0.912 134 M CB 2.299 34.920 32.600 0.036 0.000 1.744 134 M HN 0.339 nan 8.290 nan 0.000 0.494 135 G N 2.485 111.330 108.800 0.075 0.000 2.662 135 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 135 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 135 G C -1.640 173.327 174.900 0.112 0.000 1.271 135 G CA -0.580 44.566 45.100 0.076 0.000 0.816 135 G HN 0.836 nan 8.290 nan 0.000 0.608 136 D N -0.201 120.242 120.400 0.071 0.000 2.400 136 D HA 0.565 5.205 4.640 -0.000 0.000 0.238 136 D C 0.609 176.990 176.300 0.135 0.000 1.157 136 D CA 1.096 55.115 54.000 0.032 0.000 0.889 136 D CB 0.504 41.295 40.800 -0.016 0.000 1.199 136 D HN 0.740 nan 8.370 nan 0.000 0.436 137 F N -2.116 117.847 119.950 0.022 0.000 2.629 137 F HA 0.571 5.098 4.527 0.000 0.000 0.316 137 F C -0.487 175.334 175.800 0.035 0.000 1.081 137 F CA -1.341 56.676 58.000 0.029 0.000 0.954 137 F CB 1.229 40.246 39.000 0.029 0.000 1.337 137 F HN -0.104 nan 8.300 nan 0.000 0.474 138 K N 2.464 123.008 120.400 0.241 0.000 2.172 138 K HA 0.416 4.736 4.320 -0.000 0.000 0.276 138 K C -0.675 176.075 176.600 0.250 0.000 1.013 138 K CA -0.752 55.619 56.287 0.141 0.000 0.913 138 K CB 1.172 33.752 32.500 0.134 0.000 1.055 138 K HN 0.540 nan 8.250 nan 0.000 0.461 139 M N 3.889 123.575 119.600 0.144 0.000 2.108 139 M HA 0.260 4.740 4.480 -0.000 0.000 0.354 139 M C -0.443 176.005 176.300 0.247 0.000 1.229 139 M CA -0.760 54.674 55.300 0.223 0.000 1.081 139 M CB 0.740 33.434 32.600 0.157 0.000 1.606 139 M HN 0.375 nan 8.290 nan 0.000 0.467 140 I N 2.927 123.617 120.570 0.200 0.000 2.365 140 I HA 0.128 4.297 4.170 -0.000 0.000 0.291 140 I C 0.472 176.571 176.117 -0.029 0.000 1.004 140 I CA -0.683 60.682 61.300 0.108 0.000 1.311 140 I CB 0.665 38.707 38.000 0.070 0.000 1.401 140 I HN 0.488 nan 8.210 nan 0.000 0.491 141 D N 4.766 125.060 120.400 -0.176 0.000 2.342 141 D HA -0.013 4.627 4.640 -0.000 0.000 0.260 141 D C 1.398 177.569 176.300 -0.215 0.000 1.278 141 D CA 0.140 53.852 54.000 -0.479 0.000 0.910 141 D CB 0.998 41.609 40.800 -0.315 0.000 1.079 141 D HN 0.710 nan 8.370 nan 0.000 0.496 142 T N 1.204 115.649 114.554 -0.182 0.000 2.915 142 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 142 T C 1.954 176.608 174.700 -0.078 0.000 1.071 142 T CA 0.684 62.732 62.100 -0.086 0.000 1.132 142 T CB -0.167 68.674 68.868 -0.045 0.000 0.878 142 T HN 0.500 nan 8.240 nan 0.000 0.479 143 M N 0.385 119.935 119.600 -0.082 0.000 2.132 143 M HA -0.016 4.463 4.480 -0.000 0.000 0.263 143 M C 1.802 178.051 176.300 -0.085 0.000 1.065 143 M CA 1.642 56.902 55.300 -0.067 0.000 1.122 143 M CB -0.240 32.340 32.600 -0.033 0.000 1.365 143 M HN 0.174 nan 8.290 nan 0.000 0.411 144 I N 0.693 121.216 120.570 -0.077 0.000 2.233 144 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 144 I C 2.376 178.444 176.117 -0.082 0.000 1.093 144 I CA 1.282 62.540 61.300 -0.070 0.000 1.380 144 I CB -1.440 36.554 38.000 -0.011 0.000 1.067 144 I HN 0.318 nan 8.210 nan 0.000 0.413 145 K N 1.458 121.818 120.400 -0.066 0.000 2.097 145 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 145 K C 1.417 177.969 176.600 -0.078 0.000 1.049 145 K CA 1.724 57.974 56.287 -0.062 0.000 0.933 145 K CB -0.134 32.339 32.500 -0.045 0.000 0.717 145 K HN 0.265 nan 8.250 nan 0.000 0.442 146 D N -2.034 118.321 120.400 -0.076 0.000 2.392 146 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 146 D C 1.405 177.657 176.300 -0.081 0.000 1.046 146 D CA 0.893 54.849 54.000 -0.074 0.000 0.865 146 D CB 0.744 41.511 40.800 -0.055 0.000 0.969 146 D HN 0.394 nan 8.370 nan 0.000 0.509 147 G N 0.077 108.821 108.800 -0.093 0.000 2.720 147 G HA2 0.129 4.089 3.960 -0.000 0.000 0.204 147 G HA3 0.129 4.089 3.960 -0.000 0.000 0.204 147 G C 1.247 176.074 174.900 -0.121 0.000 1.113 147 G CA -0.039 44.999 45.100 -0.103 0.000 0.805 147 G HN 0.151 nan 8.290 nan 0.000 0.536 148 L N 1.185 122.308 121.223 -0.167 0.000 3.135 148 L HA 0.321 4.661 4.340 -0.000 0.000 0.279 148 L C -0.315 176.346 176.870 -0.348 0.000 1.200 148 L CA 0.050 54.716 54.840 -0.289 0.000 1.016 148 L CB 1.249 43.064 42.059 -0.408 0.000 1.391 148 L HN -0.064 nan 8.230 nan 0.000 0.588 149 T N -0.861 113.581 114.554 -0.185 0.000 2.812 149 T HA 0.204 4.554 4.350 -0.000 0.000 0.282 149 T C -0.661 173.972 174.700 -0.110 0.000 0.990 149 T CA -0.484 61.547 62.100 -0.116 0.000 0.960 149 T CB 2.270 71.091 68.868 -0.079 0.000 0.948 149 T HN -0.095 nan 8.240 nan 0.000 0.438 150 D N 2.040 122.399 120.400 -0.068 0.000 2.450 150 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 150 D C 1.189 177.321 176.300 -0.281 0.000 1.162 150 D CA -0.069 53.853 54.000 -0.130 0.000 0.879 150 D CB 0.762 41.550 40.800 -0.019 0.000 1.163 150 D HN 0.581 nan 8.370 nan 0.000 0.472 151 A N 3.488 125.986 122.820 -0.537 0.000 2.067 151 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 151 A C 1.415 178.636 177.584 -0.605 0.000 1.158 151 A CA 0.997 52.656 52.037 -0.630 0.000 0.661 151 A CB -0.481 18.017 19.000 -0.837 0.000 0.801 151 A HN 0.625 nan 8.150 nan 0.000 0.452 152 F N -2.793 117.032 119.950 -0.208 0.000 2.274 152 F HA 0.141 4.668 4.527 -0.000 0.000 0.288 152 F C 1.812 177.247 175.800 -0.608 0.000 1.069 152 F CA 0.645 58.391 58.000 -0.424 0.000 1.343 152 F CB -0.676 38.019 39.000 -0.510 0.000 1.089 152 F HN 0.208 nan 8.300 nan 0.000 0.517 153 Y N -0.813 119.387 120.300 -0.167 0.000 2.462 153 Y HA 0.440 4.990 4.550 -0.000 0.000 0.253 153 Y C 2.000 177.639 175.900 -0.435 0.000 1.095 153 Y CA 0.225 58.090 58.100 -0.393 0.000 1.283 153 Y CB 0.373 38.365 38.460 -0.780 0.000 1.138 153 Y HN 0.174 nan 8.280 nan 0.000 0.522 154 G N -0.426 108.236 108.800 -0.230 0.000 2.234 154 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.235 154 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.235 154 G C -0.022 174.881 174.900 0.005 0.000 0.997 154 G CA 0.126 45.166 45.100 -0.100 0.000 0.623 154 G HN 0.318 nan 8.290 nan 0.000 0.514 155 Y N 0.614 120.970 120.300 0.092 0.000 2.458 155 Y HA 0.830 5.380 4.550 -0.001 0.000 0.322 155 Y C 0.511 176.447 175.900 0.060 0.000 1.259 155 Y CA -2.847 55.305 58.100 0.086 0.000 1.302 155 Y CB 0.151 38.660 38.460 0.081 0.000 1.314 155 Y HN 0.237 nan 8.280 nan 0.000 0.509 156 H N 2.476 121.683 119.070 0.228 0.000 2.707 156 H HA 0.111 4.667 4.556 -0.000 0.000 0.359 156 H C 1.116 176.381 175.328 -0.106 0.000 1.113 156 H CA 0.012 56.094 56.048 0.056 0.000 1.422 156 H CB 1.152 30.956 29.762 0.069 0.000 1.443 156 H HN 0.813 nan 8.280 nan 0.000 0.591 157 M N 3.334 122.917 119.600 -0.028 0.000 2.260 157 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 157 M C 2.197 178.261 176.300 -0.393 0.000 1.066 157 M CA 1.453 56.732 55.300 -0.035 0.000 1.082 157 M CB -1.374 31.296 32.600 0.117 0.000 1.388 157 M HN 0.780 nan 8.290 nan 0.000 0.419 158 G N -0.679 107.721 108.800 -0.667 0.000 2.422 158 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 158 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 158 G C 1.518 175.771 174.900 -1.079 0.000 1.140 158 G CA 1.275 45.430 45.100 -1.575 0.000 0.775 158 G HN 0.410 nan 8.290 nan 0.000 0.545 159 T N 1.151 115.229 114.554 -0.793 0.000 2.833 159 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 159 T C 2.816 177.167 174.700 -0.581 0.000 1.054 159 T CA 1.988 63.725 62.100 -0.606 0.000 1.135 159 T CB -0.463 67.966 68.868 -0.732 0.000 0.869 159 T HN 0.595 nan 8.240 nan 0.000 0.466 160 T N 0.773 115.051 114.554 -0.459 0.000 2.821 160 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 160 T C 2.270 176.787 174.700 -0.305 0.000 1.046 160 T CA 0.987 62.925 62.100 -0.270 0.000 1.139 160 T CB -0.505 68.307 68.868 -0.094 0.000 0.871 160 T HN 0.311 nan 8.240 nan 0.000 0.454 161 A N 1.693 124.204 122.820 -0.516 0.000 1.969 161 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 161 A C 2.454 179.862 177.584 -0.294 0.000 1.169 161 A CA 1.270 53.005 52.037 -0.503 0.000 0.635 161 A CB -0.481 17.883 19.000 -1.060 0.000 0.810 161 A HN 0.494 nan 8.150 nan 0.000 0.445 162 E N 0.285 120.306 120.200 -0.298 0.000 2.107 162 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 162 E C 1.597 178.119 176.600 -0.130 0.000 0.982 162 E CA 0.832 57.129 56.400 -0.171 0.000 0.809 162 E CB -0.346 29.254 29.700 -0.166 0.000 0.756 162 E HN 0.544 nan 8.360 nan 0.000 0.459 163 N N 0.708 119.308 118.700 -0.166 0.000 2.104 163 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 163 N C 1.976 177.467 175.510 -0.030 0.000 1.024 163 N CA 0.869 53.855 53.050 -0.108 0.000 0.853 163 N CB -0.369 38.044 38.487 -0.123 0.000 1.008 163 N HN 0.008 nan 8.380 nan 0.000 0.424 164 V N 1.216 121.123 119.914 -0.012 0.000 2.667 164 V HA -0.067 4.053 4.120 -0.000 0.000 0.252 164 V C 2.257 178.439 176.094 0.147 0.000 1.065 164 V CA 1.393 63.761 62.300 0.112 0.000 1.083 164 V CB -0.768 31.086 31.823 0.052 0.000 0.692 164 V HN 0.275 nan 8.190 nan 0.000 0.468 165 A N -0.224 122.621 122.820 0.041 0.000 2.015 165 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 165 A C 2.287 179.908 177.584 0.061 0.000 1.163 165 A CA 1.559 53.626 52.037 0.050 0.000 0.646 165 A CB -0.249 18.755 19.000 0.007 0.000 0.806 165 A HN 0.546 nan 8.150 nan 0.000 0.448 166 K N -1.152 119.267 120.400 0.032 0.000 2.166 166 K HA -0.011 4.308 4.320 -0.000 0.000 0.201 166 K C 2.273 178.874 176.600 0.002 0.000 1.052 166 K CA 1.013 57.306 56.287 0.010 0.000 0.969 166 K CB -0.056 32.433 32.500 -0.018 0.000 0.761 166 K HN 0.558 nan 8.250 nan 0.000 0.459 167 Q N -0.412 119.394 119.800 0.010 0.000 2.083 167 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 167 Q C 0.852 176.741 176.000 -0.185 0.000 0.969 167 Q CA 1.385 57.134 55.803 -0.090 0.000 0.838 167 Q CB 0.138 28.823 28.738 -0.088 0.000 0.900 167 Q HN 0.350 nan 8.270 nan 0.000 0.436 168 W N 0.845 122.124 121.300 -0.036 0.000 3.353 168 W HA 0.191 4.851 4.660 -0.000 0.000 0.304 168 W C -0.237 176.268 176.519 -0.023 0.000 1.273 168 W CA -0.111 57.217 57.345 -0.029 0.000 1.773 168 W CB 0.486 29.926 29.460 -0.033 0.000 1.095 168 W HN 0.128 nan 8.180 nan 0.000 0.676 169 Q N 0.363 120.240 119.800 0.127 0.000 2.460 169 Q HA -0.209 4.131 4.340 -0.000 0.000 0.311 169 Q C -0.566 175.489 176.000 0.091 0.000 1.396 169 Q CA 0.526 56.373 55.803 0.074 0.000 0.838 169 Q CB -2.398 26.363 28.738 0.039 0.000 1.140 169 Q HN 0.363 nan 8.270 nan 0.000 0.415 170 L N 0.765 122.046 121.223 0.096 0.000 2.289 170 L HA 0.434 4.774 4.340 -0.000 0.000 0.285 170 L C 1.006 177.908 176.870 0.054 0.000 1.049 170 L CA -0.508 54.378 54.840 0.076 0.000 0.804 170 L CB 1.462 43.560 42.059 0.064 0.000 1.195 170 L HN 0.233 nan 8.230 nan 0.000 0.428 171 S N 1.804 117.535 115.700 0.052 0.000 2.652 171 S HA 0.295 4.765 4.470 -0.000 0.000 0.270 171 S C 0.794 175.423 174.600 0.048 0.000 1.243 171 S CA -0.715 57.512 58.200 0.045 0.000 0.999 171 S CB 1.735 64.961 63.200 0.042 0.000 0.973 171 S HN 0.704 nan 8.310 nan 0.000 0.544 172 R N 0.509 121.035 120.500 0.045 0.000 2.148 172 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 172 R C 1.045 177.378 176.300 0.055 0.000 1.103 172 R CA 1.930 58.060 56.100 0.050 0.000 0.983 172 R CB -0.708 29.616 30.300 0.041 0.000 0.874 172 R HN 0.786 nan 8.270 nan 0.000 0.451 173 D N -0.190 120.240 120.400 0.051 0.000 2.277 173 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 173 D C 1.288 177.628 176.300 0.067 0.000 0.962 173 D CA 0.967 54.998 54.000 0.052 0.000 0.865 173 D CB 0.129 40.954 40.800 0.042 0.000 0.939 173 D HN 0.544 nan 8.370 nan 0.000 0.510 174 E N 0.831 121.074 120.200 0.073 0.000 2.170 174 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 174 E C 1.743 178.420 176.600 0.127 0.000 0.981 174 E CA 0.500 56.955 56.400 0.091 0.000 0.830 174 E CB 0.268 30.014 29.700 0.077 0.000 0.775 174 E HN 0.189 nan 8.360 nan 0.000 0.470 175 Q N -0.019 119.847 119.800 0.109 0.000 2.250 175 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 175 Q C 1.381 177.485 176.000 0.173 0.000 0.941 175 Q CA 1.023 56.905 55.803 0.132 0.000 0.872 175 Q CB 0.314 29.104 28.738 0.086 0.000 0.965 175 Q HN 0.212 nan 8.270 nan 0.000 0.480 176 D N 0.830 121.304 120.400 0.124 0.000 2.117 176 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 176 D C 1.760 178.121 176.300 0.102 0.000 0.982 176 D CA 1.268 55.330 54.000 0.103 0.000 0.828 176 D CB -0.135 40.707 40.800 0.070 0.000 0.967 176 D HN 0.241 nan 8.370 nan 0.000 0.464 177 A N 0.192 123.074 122.820 0.105 0.000 1.902 177 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 177 A C 2.100 179.741 177.584 0.096 0.000 1.181 177 A CA 0.966 53.053 52.037 0.083 0.000 0.623 177 A CB -0.995 18.053 19.000 0.080 0.000 0.818 177 A HN 0.268 nan 8.150 nan 0.000 0.443 178 F N 0.813 120.780 119.950 0.028 0.000 2.171 178 F HA -0.037 4.489 4.527 -0.000 0.000 0.300 178 F C 2.467 178.283 175.800 0.026 0.000 1.090 178 F CA 1.146 59.163 58.000 0.028 0.000 1.293 178 F CB -0.276 38.745 39.000 0.034 0.000 1.013 178 F HN 0.248 nan 8.300 nan 0.000 0.486 179 A N -0.399 122.563 122.820 0.237 0.000 1.872 179 A HA -0.074 4.245 4.320 -0.000 0.000 0.214 179 A C 2.272 179.866 177.584 0.017 0.000 1.187 179 A CA 1.673 53.804 52.037 0.157 0.000 0.614 179 A CB -1.310 17.788 19.000 0.164 0.000 0.826 179 A HN 0.218 nan 8.150 nan 0.000 0.442 180 V N 0.073 119.992 119.914 0.008 0.000 2.407 180 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 180 V C 3.028 179.083 176.094 -0.065 0.000 1.055 180 V CA 1.907 64.195 62.300 -0.022 0.000 1.049 180 V CB -1.159 30.659 31.823 -0.008 0.000 0.662 180 V HN 0.609 nan 8.190 nan 0.000 0.455 181 A N -1.062 121.692 122.820 -0.109 0.000 1.933 181 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 181 A C 2.538 180.009 177.584 -0.188 0.000 1.175 181 A CA 2.156 54.099 52.037 -0.157 0.000 0.628 181 A CB -0.697 18.174 19.000 -0.214 0.000 0.814 181 A HN 0.458 nan 8.150 nan 0.000 0.444 182 S N -1.136 114.421 115.700 -0.238 0.000 2.368 182 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 182 S C 2.217 176.773 174.600 -0.073 0.000 1.029 182 S CA 1.337 59.430 58.200 -0.179 0.000 0.988 182 S CB -0.314 62.791 63.200 -0.157 0.000 0.838 182 S HN 0.575 nan 8.310 nan 0.000 0.462 183 Q N 1.151 120.917 119.800 -0.057 0.000 2.124 183 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 183 Q C 1.865 177.830 176.000 -0.059 0.000 0.977 183 Q CA 1.358 57.137 55.803 -0.040 0.000 0.850 183 Q CB -0.708 28.008 28.738 -0.036 0.000 0.901 183 Q HN 0.681 nan 8.270 nan 0.000 0.429 184 N N 0.247 118.904 118.700 -0.072 0.000 2.135 184 N HA -0.091 4.648 4.740 -0.000 0.000 0.186 184 N C 1.736 177.195 175.510 -0.084 0.000 1.027 184 N CA 0.577 53.578 53.050 -0.081 0.000 0.849 184 N CB 0.059 38.502 38.487 -0.073 0.000 1.002 184 N HN 0.139 nan 8.380 nan 0.000 0.425 185 K N 0.840 121.192 120.400 -0.080 0.000 2.103 185 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 185 K C 2.044 178.620 176.600 -0.041 0.000 1.048 185 K CA 1.237 57.482 56.287 -0.070 0.000 0.930 185 K CB -0.092 32.362 32.500 -0.076 0.000 0.716 185 K HN 0.172 nan 8.250 nan 0.000 0.444 186 A N 1.208 124.028 122.820 0.001 0.000 1.930 186 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 186 A C 2.061 179.681 177.584 0.060 0.000 1.176 186 A CA 0.935 53.036 52.037 0.106 0.000 0.632 186 A CB -0.184 18.898 19.000 0.137 0.000 0.819 186 A HN 0.183 nan 8.150 nan 0.000 0.445 187 E N 0.422 120.575 120.200 -0.078 0.000 2.077 187 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 187 E C 2.195 178.679 176.600 -0.194 0.000 0.989 187 E CA 1.257 57.503 56.400 -0.257 0.000 0.800 187 E CB -0.229 29.249 29.700 -0.370 0.000 0.746 187 E HN 0.484 nan 8.360 nan 0.000 0.452 188 A N 1.020 123.756 122.820 -0.139 0.000 1.930 188 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 188 A C 2.389 179.888 177.584 -0.141 0.000 1.175 188 A CA 1.795 53.758 52.037 -0.123 0.000 0.627 188 A CB -0.530 18.407 19.000 -0.104 0.000 0.815 188 A HN 0.325 nan 8.150 nan 0.000 0.443 189 A N -0.651 122.063 122.820 -0.176 0.000 1.877 189 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 189 A C 2.200 179.566 177.584 -0.362 0.000 1.186 189 A CA 1.846 53.677 52.037 -0.343 0.000 0.620 189 A CB -0.665 18.018 19.000 -0.528 0.000 0.822 189 A HN 0.640 nan 8.150 nan 0.000 0.443 190 Q N -0.116 119.601 119.800 -0.138 0.000 2.030 190 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 190 Q C 1.968 177.978 176.000 0.015 0.000 0.986 190 Q CA 2.178 58.033 55.803 0.086 0.000 0.843 190 Q CB -0.161 28.734 28.738 0.261 0.000 0.904 190 Q HN 0.667 nan 8.270 nan 0.000 0.420 191 K N 0.012 120.400 120.400 -0.020 0.000 2.211 191 K HA -0.132 4.187 4.320 -0.000 0.000 0.203 191 K C 1.389 177.964 176.600 -0.042 0.000 1.050 191 K CA 1.297 57.575 56.287 -0.015 0.000 0.945 191 K CB 0.054 32.536 32.500 -0.030 0.000 0.732 191 K HN 0.261 nan 8.250 nan 0.000 0.451 192 D N -0.493 119.856 120.400 -0.086 0.000 2.348 192 D HA -0.014 4.626 4.640 -0.000 0.000 0.216 192 D C 0.966 177.214 176.300 -0.087 0.000 0.970 192 D CA 1.011 54.956 54.000 -0.091 0.000 0.889 192 D CB 0.285 41.013 40.800 -0.121 0.000 0.912 192 D HN 0.409 nan 8.370 nan 0.000 0.524 193 G N 0.407 109.154 108.800 -0.088 0.000 2.141 193 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.242 193 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.242 193 G C 1.142 175.981 174.900 -0.103 0.000 0.982 193 G CA 0.038 45.101 45.100 -0.062 0.000 0.662 193 G HN 0.329 nan 8.290 nan 0.000 0.527 194 R N -0.956 119.412 120.500 -0.221 0.000 2.299 194 R HA 0.240 4.580 4.340 -0.000 0.000 0.197 194 R C 1.371 177.489 176.300 -0.302 0.000 0.971 194 R CA 0.636 56.571 56.100 -0.274 0.000 1.030 194 R CB -0.159 29.930 30.300 -0.350 0.000 0.932 194 R HN 0.422 nan 8.270 nan 0.000 0.477 195 F N 0.352 120.283 119.950 -0.032 0.000 2.746 195 F HA 0.155 4.682 4.527 -0.000 0.000 0.297 195 F C 2.126 177.870 175.800 -0.094 0.000 1.113 195 F CA -0.082 57.887 58.000 -0.051 0.000 1.367 195 F CB -0.124 38.864 39.000 -0.020 0.000 1.111 195 F HN -0.162 nan 8.300 nan 0.000 0.590 196 K N 0.827 121.265 120.400 0.062 0.000 2.044 196 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 196 K C 1.593 178.138 176.600 -0.091 0.000 1.049 196 K CA 2.161 58.449 56.287 0.002 0.000 0.927 196 K CB -0.161 32.335 32.500 -0.007 0.000 0.713 196 K HN 0.088 nan 8.250 nan 0.000 0.443 197 D N 0.438 120.737 120.400 -0.168 0.000 2.104 197 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 197 D C 1.935 177.802 176.300 -0.721 0.000 0.994 197 D CA 1.760 55.551 54.000 -0.349 0.000 0.830 197 D CB -0.172 40.454 40.800 -0.291 0.000 0.959 197 D HN 0.592 nan 8.370 nan 0.000 0.452 198 E N 0.739 120.435 120.200 -0.839 0.000 2.107 198 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 198 E C 1.025 177.456 176.600 -0.282 0.000 0.982 198 E CA 0.360 56.270 56.400 -0.817 0.000 0.809 198 E CB -0.136 29.357 29.700 -0.346 0.000 0.756 198 E HN 0.230 nan 8.360 nan 0.000 0.459 199 I N 2.566 123.049 120.570 -0.146 0.000 2.556 199 I HA 0.015 4.184 4.170 -0.000 0.000 0.284 199 I C -0.149 175.949 176.117 -0.033 0.000 1.114 199 I CA -0.369 60.903 61.300 -0.046 0.000 1.418 199 I CB 1.531 39.535 38.000 0.007 0.000 1.394 199 I HN 0.004 nan 8.210 nan 0.000 0.552 200 V N 9.491 129.409 119.914 0.006 0.000 2.394 200 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 200 V C -2.142 174.002 176.094 0.083 0.000 1.031 200 V CA -2.085 60.236 62.300 0.035 0.000 0.881 200 V CB 1.577 33.425 31.823 0.042 0.000 0.982 200 V HN 0.526 nan 8.190 nan 0.000 0.451 201 P HA 0.136 nan 4.420 nan 0.000 0.266 201 P C -1.297 176.113 177.300 0.182 0.000 1.195 201 P CA 0.353 63.523 63.100 0.118 0.000 0.768 201 P CB 0.159 31.897 31.700 0.063 0.000 0.838 202 F N 3.338 123.334 119.950 0.077 0.000 2.520 202 F HA 0.468 4.995 4.527 -0.000 0.000 0.322 202 F C -0.768 175.083 175.800 0.085 0.000 1.103 202 F CA -1.134 56.902 58.000 0.061 0.000 0.926 202 F CB 1.043 40.066 39.000 0.040 0.000 1.154 202 F HN 0.062 nan 8.300 nan 0.000 0.453 203 I N 7.113 127.233 120.570 -0.751 0.000 2.301 203 I HA 0.193 4.362 4.170 -0.000 0.000 0.292 203 I C -0.371 175.371 176.117 -0.625 0.000 1.046 203 I CA -0.641 60.369 61.300 -0.484 0.000 1.282 203 I CB 0.836 38.614 38.000 -0.369 0.000 1.409 203 I HN 0.256 nan 8.210 nan 0.000 0.484 204 V N 7.766 127.611 119.914 -0.115 0.000 2.405 204 V HA 0.105 4.225 4.120 -0.000 0.000 0.264 204 V C 0.865 176.951 176.094 -0.012 0.000 1.048 204 V CA -0.677 61.669 62.300 0.078 0.000 0.966 204 V CB 0.200 32.159 31.823 0.227 0.000 1.015 204 V HN 0.526 nan 8.190 nan 0.000 0.477 205 K N 4.356 124.736 120.400 -0.034 0.000 2.349 205 K HA 0.418 4.738 4.320 -0.000 0.000 0.288 205 K C 0.460 177.063 176.600 0.006 0.000 1.058 205 K CA 0.155 56.424 56.287 -0.031 0.000 0.953 205 K CB 1.498 33.975 32.500 -0.038 0.000 0.997 205 K HN 0.842 nan 8.250 nan 0.000 0.477 206 G N 1.795 110.595 108.800 0.001 0.000 3.108 206 G HA2 0.325 4.285 3.960 -0.000 0.000 0.268 206 G HA3 0.325 4.285 3.960 -0.000 0.000 0.268 206 G C 0.545 175.445 174.900 0.000 0.000 1.361 206 G CA -0.469 44.635 45.100 0.007 0.000 1.047 206 G HN 0.452 nan 8.290 nan 0.000 0.540 207 R N -0.478 120.023 120.500 0.002 0.000 2.121 207 R HA 0.203 4.542 4.340 -0.000 0.000 0.206 207 R C 0.424 176.722 176.300 -0.003 0.000 1.094 207 R CA 0.401 56.501 56.100 -0.001 0.000 1.055 207 R CB -0.213 30.087 30.300 0.001 0.000 0.964 207 R HN 0.349 nan 8.270 nan 0.000 0.473 208 K N 1.796 122.194 120.400 -0.002 0.000 2.778 208 K HA 0.374 4.694 4.320 -0.000 0.000 0.238 208 K C -0.530 176.068 176.600 -0.004 0.000 1.233 208 K CA 0.256 56.541 56.287 -0.004 0.000 1.195 208 K CB 0.766 33.264 32.500 -0.004 0.000 1.743 208 K HN 0.517 nan 8.250 nan 0.000 0.418 209 G N 1.924 110.720 108.800 -0.006 0.000 3.069 209 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.686 209 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.686 209 G C -1.129 173.766 174.900 -0.008 0.000 1.161 209 G CA -1.147 43.949 45.100 -0.008 0.000 0.804 209 G HN 0.316 nan 8.290 nan 0.000 0.608 210 D N 0.148 120.540 120.400 -0.015 0.000 2.362 210 D HA 0.609 5.249 4.640 -0.000 0.000 0.242 210 D C 0.778 177.070 176.300 -0.012 0.000 1.132 210 D CA 0.493 54.481 54.000 -0.021 0.000 0.907 210 D CB 1.266 42.042 40.800 -0.039 0.000 1.195 210 D HN 0.510 nan 8.370 nan 0.000 0.429 211 I N 0.321 120.888 120.570 -0.004 0.000 2.582 211 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 211 I C -0.197 175.930 176.117 0.018 0.000 1.066 211 I CA -0.450 60.855 61.300 0.009 0.000 1.053 211 I CB 2.347 40.358 38.000 0.018 0.000 1.241 211 I HN 0.029 nan 8.210 nan 0.000 0.421 212 T N 5.276 119.842 114.554 0.020 0.000 2.770 212 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 212 T C -0.347 174.396 174.700 0.072 0.000 0.997 212 T CA -0.350 61.771 62.100 0.035 0.000 0.949 212 T CB 0.719 69.595 68.868 0.012 0.000 0.941 212 T HN 0.160 nan 8.240 nan 0.000 0.457 213 V N 5.500 125.505 119.914 0.152 0.000 2.372 213 V HA 0.231 4.351 4.120 -0.000 0.000 0.261 213 V C 0.652 176.844 176.094 0.163 0.000 1.055 213 V CA -0.394 61.997 62.300 0.152 0.000 0.930 213 V CB 0.618 32.586 31.823 0.241 0.000 1.031 213 V HN 0.935 nan 8.190 nan 0.000 0.479 214 D N 2.769 123.224 120.400 0.092 0.000 2.527 214 D HA 0.363 5.003 4.640 -0.000 0.000 0.224 214 D C 0.215 176.554 176.300 0.065 0.000 1.217 214 D CA 0.119 54.170 54.000 0.085 0.000 0.819 214 D CB 0.875 41.714 40.800 0.064 0.000 1.061 214 D HN 0.521 nan 8.370 nan 0.000 0.515 215 A N 0.320 123.167 122.820 0.046 0.000 2.371 215 A HA 0.484 4.804 4.320 -0.000 0.000 0.311 215 A C -0.845 176.742 177.584 0.005 0.000 1.068 215 A CA -0.794 51.267 52.037 0.041 0.000 0.744 215 A CB 1.229 20.257 19.000 0.047 0.000 1.239 215 A HN -0.027 nan 8.150 nan 0.000 0.435 216 D N 2.070 122.464 120.400 -0.009 0.000 2.450 216 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 216 D C 0.950 177.256 176.300 0.010 0.000 1.162 216 D CA 0.587 54.569 54.000 -0.030 0.000 0.879 216 D CB 1.050 41.791 40.800 -0.100 0.000 1.163 216 D HN 0.765 nan 8.370 nan 0.000 0.472 217 E N 1.487 121.688 120.200 0.001 0.000 2.460 217 E HA -0.106 4.243 4.350 -0.000 0.000 0.200 217 E C 1.294 177.932 176.600 0.063 0.000 1.011 217 E CA -0.162 56.237 56.400 -0.003 0.000 0.912 217 E CB -0.112 29.554 29.700 -0.057 0.000 0.953 217 E HN 0.433 nan 8.360 nan 0.000 0.494 218 Y N 2.107 122.389 120.300 -0.030 0.000 2.373 218 Y HA 0.152 4.702 4.550 -0.001 0.000 0.293 218 Y C 0.639 176.556 175.900 0.028 0.000 1.129 218 Y CA -0.033 58.066 58.100 -0.002 0.000 1.226 218 Y CB 0.187 38.648 38.460 0.002 0.000 1.000 218 Y HN -0.100 nan 8.280 nan 0.000 0.549 219 I N 3.900 124.500 120.570 0.050 0.000 2.683 219 I HA -0.046 4.124 4.170 -0.000 0.000 0.286 219 I C 0.108 176.267 176.117 0.070 0.000 1.175 219 I CA 0.447 61.776 61.300 0.048 0.000 1.429 219 I CB 0.292 38.398 38.000 0.176 0.000 1.371 219 I HN 0.130 nan 8.210 nan 0.000 0.569 220 R N 4.835 125.354 120.500 0.031 0.000 2.393 220 R HA 0.540 4.879 4.340 -0.000 0.000 0.310 220 R C -1.113 175.319 176.300 0.220 0.000 0.968 220 R CA -0.958 55.187 56.100 0.074 0.000 0.867 220 R CB 1.015 31.278 30.300 -0.061 0.000 1.124 220 R HN 0.445 nan 8.270 nan 0.000 0.450 221 H N 1.073 120.118 119.070 -0.043 0.000 2.502 221 H HA 0.312 4.868 4.556 -0.000 0.000 0.327 221 H C 1.110 176.422 175.328 -0.027 0.000 1.099 221 H CA 0.064 56.096 56.048 -0.027 0.000 1.323 221 H CB 1.580 31.331 29.762 -0.017 0.000 1.450 221 H HN 0.993 nan 8.280 nan 0.000 0.502 222 G N 1.499 110.329 108.800 0.049 0.000 2.246 222 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.273 222 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.273 222 G C 0.339 175.243 174.900 0.007 0.000 1.055 222 G CA 0.024 45.135 45.100 0.019 0.000 0.851 222 G HN 0.910 nan 8.290 nan 0.000 0.500 223 A N 0.666 123.484 122.820 -0.003 0.000 2.484 223 A HA 0.631 4.951 4.320 -0.000 0.000 0.268 223 A C 1.065 178.643 177.584 -0.010 0.000 1.114 223 A CA 1.153 53.185 52.037 -0.009 0.000 0.780 223 A CB 0.073 19.062 19.000 -0.018 0.000 1.061 223 A HN 1.852 nan 8.150 nan 0.000 0.505 224 T N 0.669 115.220 114.554 -0.005 0.000 2.929 224 T HA 0.418 4.768 4.350 -0.000 0.000 0.284 224 T C 0.856 175.557 174.700 0.002 0.000 1.014 224 T CA -0.523 61.576 62.100 -0.003 0.000 1.051 224 T CB 1.035 69.903 68.868 -0.001 0.000 1.028 224 T HN 0.644 nan 8.240 nan 0.000 0.485 225 L N 0.656 121.882 121.223 0.004 0.000 2.275 225 L HA 0.089 4.429 4.340 -0.000 0.000 0.215 225 L C 1.770 178.648 176.870 0.013 0.000 1.119 225 L CA 1.718 56.565 54.840 0.011 0.000 0.790 225 L CB -0.778 41.288 42.059 0.012 0.000 0.919 225 L HN 0.739 nan 8.230 nan 0.000 0.443 226 D N -1.068 119.337 120.400 0.008 0.000 2.194 226 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 226 D C 2.236 178.541 176.300 0.008 0.000 0.964 226 D CA 1.388 55.393 54.000 0.008 0.000 0.846 226 D CB 0.206 41.010 40.800 0.006 0.000 0.962 226 D HN 0.561 nan 8.370 nan 0.000 0.490 227 S N 0.293 115.997 115.700 0.006 0.000 2.423 227 S HA -0.148 4.321 4.470 -0.000 0.000 0.231 227 S C 1.970 176.575 174.600 0.008 0.000 1.014 227 S CA 0.573 58.776 58.200 0.004 0.000 0.965 227 S CB -0.049 63.151 63.200 -0.000 0.000 0.785 227 S HN 0.006 nan 8.310 nan 0.000 0.495 228 M N 2.349 121.957 119.600 0.013 0.000 2.123 228 M HA 0.339 4.819 4.480 -0.000 0.000 0.263 228 M C 2.059 178.373 176.300 0.024 0.000 1.069 228 M CA 1.530 56.843 55.300 0.023 0.000 1.133 228 M CB -0.757 31.861 32.600 0.031 0.000 1.356 228 M HN 0.417 nan 8.290 nan 0.000 0.415 229 A N -1.263 121.569 122.820 0.021 0.000 2.238 229 A HA 0.028 4.348 4.320 -0.000 0.000 0.208 229 A C 1.687 179.279 177.584 0.014 0.000 1.177 229 A CA 0.637 52.686 52.037 0.020 0.000 0.804 229 A CB -0.575 18.437 19.000 0.019 0.000 0.823 229 A HN 0.518 nan 8.150 nan 0.000 0.482 230 K N -0.446 119.961 120.400 0.011 0.000 2.372 230 K HA 0.344 4.664 4.320 -0.000 0.000 0.200 230 K C -0.415 176.187 176.600 0.003 0.000 1.022 230 K CA -0.106 56.185 56.287 0.006 0.000 1.125 230 K CB 0.323 32.825 32.500 0.004 0.000 0.855 230 K HN 0.378 nan 8.250 nan 0.000 0.524 231 L N 1.741 122.968 121.223 0.006 0.000 2.326 231 L HA 0.310 4.650 4.340 -0.000 0.000 0.278 231 L C 0.134 177.001 176.870 -0.005 0.000 1.092 231 L CA -0.658 54.182 54.840 -0.000 0.000 0.810 231 L CB 1.019 43.081 42.059 0.005 0.000 1.153 231 L HN -0.020 nan 8.230 nan 0.000 0.439 232 R N 2.990 123.480 120.500 -0.017 0.000 2.441 232 R HA 0.275 4.615 4.340 -0.000 0.000 0.284 232 R C -2.251 174.023 176.300 -0.043 0.000 1.070 232 R CA -1.349 54.736 56.100 -0.025 0.000 1.047 232 R CB 0.228 30.511 30.300 -0.030 0.000 1.016 232 R HN 0.334 nan 8.270 nan 0.000 0.477 233 P HA -0.037 nan 4.420 nan 0.000 0.266 233 P C -0.422 176.788 177.300 -0.150 0.000 1.195 233 P CA 0.267 63.335 63.100 -0.054 0.000 0.768 233 P CB 1.008 32.699 31.700 -0.015 0.000 0.838 234 A N 1.885 124.524 122.820 -0.302 0.000 1.935 234 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 234 A C 1.154 178.283 177.584 -0.757 0.000 1.178 234 A CA 1.253 52.884 52.037 -0.677 0.000 0.640 234 A CB -0.839 17.458 19.000 -1.171 0.000 0.825 234 A HN 0.518 nan 8.150 nan 0.000 0.447 235 F N -1.052 118.860 119.950 -0.064 0.000 2.537 235 F HA 0.286 4.813 4.527 0.000 0.000 0.277 235 F C 0.476 176.239 175.800 -0.063 0.000 1.013 235 F CA -0.414 57.537 58.000 -0.082 0.000 1.332 235 F CB 0.152 39.079 39.000 -0.122 0.000 1.108 235 F HN -0.021 nan 8.300 nan 0.000 0.679 236 D N 0.461 120.931 120.400 0.116 0.000 2.256 236 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 236 D C 0.579 176.890 176.300 0.018 0.000 1.062 236 D CA -0.067 53.960 54.000 0.045 0.000 0.832 236 D CB 1.950 42.764 40.800 0.023 0.000 1.135 236 D HN -0.205 nan 8.370 nan 0.000 0.484 237 K N 1.215 121.620 120.400 0.009 0.000 2.217 237 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 237 K C 0.994 177.595 176.600 0.002 0.000 1.051 237 K CA 0.796 57.083 56.287 -0.000 0.000 0.952 237 K CB 0.116 32.617 32.500 0.001 0.000 0.736 237 K HN 0.545 nan 8.250 nan 0.000 0.453 238 E N 0.033 120.236 120.200 0.005 0.000 2.434 238 E HA 0.208 4.558 4.350 -0.000 0.000 0.243 238 E C 0.151 176.756 176.600 0.007 0.000 1.250 238 E CA -0.352 56.051 56.400 0.005 0.000 1.568 238 E CB 0.092 29.794 29.700 0.004 0.000 1.435 238 E HN 0.087 nan 8.360 nan 0.000 0.432 239 G N -0.383 108.425 108.800 0.012 0.000 2.667 239 G HA2 0.278 4.238 3.960 -0.000 0.000 0.310 239 G HA3 0.278 4.238 3.960 -0.000 0.000 0.310 239 G C 0.047 174.964 174.900 0.029 0.000 1.259 239 G CA -0.251 44.861 45.100 0.021 0.000 1.019 239 G HN 0.106 nan 8.290 nan 0.000 0.496 240 T N -1.266 113.312 114.554 0.041 0.000 2.959 240 T HA 0.198 4.548 4.350 -0.000 0.000 0.254 240 T C 0.423 175.172 174.700 0.082 0.000 1.003 240 T CA 0.081 62.212 62.100 0.050 0.000 0.950 240 T CB 0.047 68.940 68.868 0.042 0.000 1.090 240 T HN 0.192 nan 8.240 nan 0.000 0.503 241 V N 3.693 123.677 119.914 0.117 0.000 2.461 241 V HA 0.544 4.664 4.120 -0.000 0.000 0.275 241 V C 0.702 176.901 176.094 0.176 0.000 1.047 241 V CA -0.272 62.153 62.300 0.208 0.000 0.955 241 V CB 0.897 32.897 31.823 0.295 0.000 0.988 241 V HN 0.620 nan 8.190 nan 0.000 0.471 242 T N 1.751 116.397 114.554 0.153 0.000 2.858 242 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 242 T C 1.112 175.862 174.700 0.084 0.000 1.052 242 T CA -0.020 62.112 62.100 0.053 0.000 1.009 242 T CB 1.923 70.813 68.868 0.036 0.000 1.241 242 T HN 0.617 nan 8.240 nan 0.000 0.542 243 A N 0.272 123.103 122.820 0.017 0.000 1.940 243 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 243 A C 2.281 179.916 177.584 0.086 0.000 1.176 243 A CA 2.069 54.135 52.037 0.049 0.000 0.631 243 A CB -1.607 17.404 19.000 0.019 0.000 0.814 243 A HN 1.185 nan 8.150 nan 0.000 0.446 244 G N 0.070 108.911 108.800 0.069 0.000 2.511 244 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 244 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 244 G C 0.905 175.860 174.900 0.093 0.000 1.133 244 G CA 0.929 46.068 45.100 0.064 0.000 0.792 244 G HN 0.806 nan 8.290 nan 0.000 0.539 245 N N -0.360 118.414 118.700 0.123 0.000 2.238 245 N HA 0.515 5.255 4.740 -0.000 0.000 0.222 245 N C 0.186 175.799 175.510 0.173 0.000 1.133 245 N CA 0.204 53.348 53.050 0.155 0.000 0.854 245 N CB 0.825 39.406 38.487 0.157 0.000 1.041 245 N HN 0.242 nan 8.380 nan 0.000 0.510 246 A N -0.717 122.186 122.820 0.137 0.000 2.380 246 A HA 0.713 5.033 4.320 -0.000 0.000 0.315 246 A C 0.053 177.602 177.584 -0.058 0.000 1.101 246 A CA -0.717 51.295 52.037 -0.041 0.000 0.771 246 A CB 1.406 20.458 19.000 0.086 0.000 1.287 246 A HN 0.164 nan 8.150 nan 0.000 0.436 247 S N -0.176 115.404 115.700 -0.199 0.000 2.617 247 S HA 0.552 5.022 4.470 -0.000 0.000 0.255 247 S C 0.823 175.420 174.600 -0.004 0.000 1.318 247 S CA 0.356 58.541 58.200 -0.026 0.000 0.978 247 S CB 0.419 63.581 63.200 -0.063 0.000 0.961 247 S HN 1.395 nan 8.310 nan 0.000 0.582 248 G N -0.360 108.393 108.800 -0.079 0.000 2.795 248 G HA2 0.601 4.560 3.960 -0.000 0.000 0.267 248 G HA3 0.601 4.560 3.960 -0.000 0.000 0.267 248 G C -1.365 173.351 174.900 -0.307 0.000 1.362 248 G CA -0.882 44.068 45.100 -0.250 0.000 1.048 248 G HN 0.701 nan 8.290 nan 0.000 0.547 249 L N 0.781 121.764 121.223 -0.399 0.000 2.272 249 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 249 L C -0.626 176.058 176.870 -0.310 0.000 1.032 249 L CA -0.620 53.935 54.840 -0.474 0.000 0.810 249 L CB 1.285 42.734 42.059 -1.017 0.000 1.205 249 L HN 0.463 nan 8.230 nan 0.000 0.422 250 N N 1.175 119.752 118.700 -0.205 0.000 2.647 250 N HA 0.550 5.290 4.740 -0.000 0.000 0.266 250 N C -1.787 173.721 175.510 -0.004 0.000 1.373 250 N CA -0.973 52.017 53.050 -0.099 0.000 0.807 250 N CB 1.892 40.266 38.487 -0.188 0.000 1.513 250 N HN 0.396 nan 8.380 nan 0.000 0.505 251 D N -0.456 119.987 120.400 0.071 0.000 2.481 251 D HA 0.743 5.383 4.640 -0.000 0.000 0.244 251 D C -0.204 176.168 176.300 0.120 0.000 1.057 251 D CA -0.354 53.708 54.000 0.103 0.000 0.848 251 D CB 1.934 42.867 40.800 0.222 0.000 1.388 251 D HN 0.663 nan 8.370 nan 0.000 0.475 252 G N -0.705 108.080 108.800 -0.025 0.000 2.328 252 G HA2 0.625 4.585 3.960 -0.000 0.000 0.295 252 G HA3 0.625 4.585 3.960 -0.000 0.000 0.295 252 G C -1.968 172.846 174.900 -0.144 0.000 1.413 252 G CA -0.303 44.746 45.100 -0.086 0.000 0.817 252 G HN 0.616 nan 8.290 nan 0.000 0.546 253 A N -1.165 121.560 122.820 -0.158 0.000 2.556 253 A HA 1.139 5.458 4.320 -0.000 0.000 0.294 253 A C -0.355 177.182 177.584 -0.078 0.000 1.091 253 A CA 0.087 52.047 52.037 -0.127 0.000 0.704 253 A CB 1.734 20.633 19.000 -0.169 0.000 1.300 253 A HN 2.619 nan 8.150 nan 0.000 0.406 254 A N -0.283 122.505 122.820 -0.054 0.000 2.532 254 A HA 0.920 5.240 4.320 -0.000 0.000 0.296 254 A C -0.570 177.002 177.584 -0.019 0.000 1.058 254 A CA 0.295 52.320 52.037 -0.021 0.000 0.729 254 A CB 0.756 19.752 19.000 -0.007 0.000 1.285 254 A HN 2.676 nan 8.150 nan 0.000 0.396 255 A N 0.478 123.300 122.820 0.003 0.000 2.602 255 A HA 1.090 5.410 4.320 -0.000 0.000 0.290 255 A C -0.598 176.995 177.584 0.015 0.000 1.114 255 A CA -0.095 51.938 52.037 -0.008 0.000 0.683 255 A CB 1.141 20.128 19.000 -0.021 0.000 1.281 255 A HN 2.704 nan 8.150 nan 0.000 0.416 256 A N 0.050 122.866 122.820 -0.006 0.000 2.547 256 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 256 A C -1.472 176.103 177.584 -0.015 0.000 1.056 256 A CA -0.280 51.755 52.037 -0.002 0.000 0.688 256 A CB 1.121 20.113 19.000 -0.013 0.000 1.282 256 A HN 1.654 nan 8.150 nan 0.000 0.400 257 L N 3.399 124.618 121.223 -0.006 0.000 2.264 257 L HA 0.668 5.008 4.340 -0.000 0.000 0.289 257 L C -1.356 175.506 176.870 -0.013 0.000 1.044 257 L CA -0.714 54.120 54.840 -0.009 0.000 0.807 257 L CB 0.579 42.640 42.059 0.003 0.000 1.192 257 L HN 0.704 nan 8.230 nan 0.000 0.425 258 L N 6.647 127.860 121.223 -0.018 0.000 2.325 258 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 258 L C -0.016 176.851 176.870 -0.006 0.000 1.023 258 L CA -0.511 54.320 54.840 -0.015 0.000 0.811 258 L CB 1.731 43.776 42.059 -0.024 0.000 1.249 258 L HN 0.734 nan 8.230 nan 0.000 0.431 259 M N 0.029 119.628 119.600 -0.002 0.000 2.833 259 M HA 0.495 4.975 4.480 -0.000 0.000 0.270 259 M C -0.784 175.520 176.300 0.007 0.000 1.209 259 M CA -0.807 54.495 55.300 0.004 0.000 0.826 259 M CB 2.026 34.629 32.600 0.005 0.000 1.657 259 M HN 0.474 nan 8.290 nan 0.000 0.492 260 S N -0.513 115.193 115.700 0.010 0.000 2.600 260 S HA 0.179 4.649 4.470 -0.000 0.000 0.265 260 S C 0.619 175.226 174.600 0.012 0.000 1.325 260 S CA 0.241 58.449 58.200 0.012 0.000 1.002 260 S CB 1.365 64.573 63.200 0.014 0.000 0.921 260 S HN 0.938 nan 8.310 nan 0.000 0.554 261 E N 0.902 121.110 120.200 0.014 0.000 2.106 261 E HA -0.098 4.251 4.350 -0.000 0.000 0.192 261 E C 2.106 178.713 176.600 0.012 0.000 0.984 261 E CA 0.976 57.385 56.400 0.014 0.000 0.806 261 E CB -0.535 29.175 29.700 0.017 0.000 0.750 261 E HN 0.825 nan 8.360 nan 0.000 0.458 262 A N 0.977 123.805 122.820 0.013 0.000 1.933 262 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 262 A C 2.016 179.607 177.584 0.010 0.000 1.175 262 A CA 1.756 53.800 52.037 0.012 0.000 0.628 262 A CB -0.536 18.471 19.000 0.012 0.000 0.814 262 A HN 0.382 nan 8.150 nan 0.000 0.444 263 E N 0.007 120.213 120.200 0.010 0.000 2.106 263 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 263 E C 1.942 178.547 176.600 0.008 0.000 0.984 263 E CA 1.197 57.602 56.400 0.009 0.000 0.806 263 E CB -0.317 29.389 29.700 0.009 0.000 0.750 263 E HN 0.487 nan 8.360 nan 0.000 0.458 264 A N -0.019 122.805 122.820 0.008 0.000 1.972 264 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 264 A C 2.370 179.959 177.584 0.007 0.000 1.169 264 A CA 1.687 53.727 52.037 0.007 0.000 0.635 264 A CB -0.728 18.275 19.000 0.005 0.000 0.810 264 A HN 0.308 nan 8.150 nan 0.000 0.446 265 S N -1.022 114.683 115.700 0.008 0.000 2.395 265 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 265 S C 2.133 176.738 174.600 0.008 0.000 1.027 265 S CA 0.912 59.117 58.200 0.008 0.000 0.965 265 S CB -0.250 62.955 63.200 0.009 0.000 0.812 265 S HN 0.618 nan 8.310 nan 0.000 0.482 266 R N 0.421 120.926 120.500 0.008 0.000 2.115 266 R HA 0.105 4.445 4.340 -0.000 0.000 0.230 266 R C 2.140 178.445 176.300 0.008 0.000 1.111 266 R CA 1.064 57.169 56.100 0.008 0.000 0.976 266 R CB -0.115 30.190 30.300 0.008 0.000 0.870 266 R HN 0.284 nan 8.270 nan 0.000 0.445 267 R N -0.365 120.140 120.500 0.008 0.000 2.310 267 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 267 R C 0.712 177.017 176.300 0.009 0.000 0.933 267 R CA 0.502 56.607 56.100 0.009 0.000 1.054 267 R CB 0.558 30.864 30.300 0.009 0.000 0.985 267 R HN 0.334 nan 8.270 nan 0.000 0.489 268 G N 1.912 110.717 108.800 0.008 0.000 2.249 268 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.273 268 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.273 268 G C 0.037 174.942 174.900 0.009 0.000 1.036 268 G CA 0.029 45.134 45.100 0.008 0.000 0.824 268 G HN 0.264 nan 8.290 nan 0.000 0.504 269 I N 0.277 120.852 120.570 0.008 0.000 2.331 269 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 269 I C 0.615 176.735 176.117 0.004 0.000 0.998 269 I CA -0.549 60.755 61.300 0.008 0.000 1.267 269 I CB 1.562 39.566 38.000 0.007 0.000 1.386 269 I HN 0.018 nan 8.210 nan 0.000 0.476 270 Q N 8.038 127.840 119.800 0.003 0.000 2.361 270 Q HA 0.334 4.674 4.340 -0.000 0.000 0.250 270 Q C -2.309 173.684 176.000 -0.011 0.000 1.023 270 Q CA -1.631 54.171 55.803 -0.002 0.000 0.915 270 Q CB 1.207 29.945 28.738 0.000 0.000 1.238 270 Q HN 0.333 nan 8.270 nan 0.000 0.451 271 P HA 0.042 nan 4.420 nan 0.000 0.272 271 P C 0.663 177.932 177.300 -0.052 0.000 1.223 271 P CA -0.558 62.525 63.100 -0.028 0.000 0.784 271 P CB 0.823 32.513 31.700 -0.016 0.000 0.923 272 L N 0.216 121.385 121.223 -0.090 0.000 2.275 272 L HA 0.193 4.533 4.340 -0.000 0.000 0.215 272 L C 1.288 178.099 176.870 -0.098 0.000 1.119 272 L CA 1.426 56.176 54.840 -0.149 0.000 0.790 272 L CB -1.782 40.121 42.059 -0.260 0.000 0.919 272 L HN 0.705 nan 8.230 nan 0.000 0.443 273 G N -1.015 107.752 108.800 -0.054 0.000 2.355 273 G HA2 0.335 4.295 3.960 -0.000 0.000 0.296 273 G HA3 0.335 4.295 3.960 -0.000 0.000 0.296 273 G C -1.328 173.574 174.900 0.005 0.000 1.507 273 G CA -0.904 44.186 45.100 -0.016 0.000 0.823 273 G HN 0.017 nan 8.290 nan 0.000 0.569 274 R N 0.131 120.651 120.500 0.034 0.000 2.514 274 R HA 0.718 5.057 4.340 -0.000 0.000 0.301 274 R C -0.521 175.810 176.300 0.052 0.000 0.962 274 R CA -0.845 55.279 56.100 0.041 0.000 0.882 274 R CB 1.077 31.409 30.300 0.054 0.000 1.143 274 R HN 0.425 nan 8.270 nan 0.000 0.452 275 I N 5.476 126.068 120.570 0.038 0.000 2.395 275 I HA 0.079 4.249 4.170 -0.000 0.000 0.289 275 I C 1.152 177.287 176.117 0.029 0.000 1.023 275 I CA -0.296 61.027 61.300 0.038 0.000 1.350 275 I CB 1.818 39.839 38.000 0.035 0.000 1.409 275 I HN 0.655 nan 8.210 nan 0.000 0.507 276 V N 2.934 122.839 119.914 -0.014 0.000 3.359 276 V HA 0.331 4.451 4.120 -0.000 0.000 0.245 276 V C 0.417 176.435 176.094 -0.127 0.000 1.247 276 V CA 0.920 63.168 62.300 -0.087 0.000 1.145 276 V CB 0.659 32.377 31.823 -0.174 0.000 0.906 276 V HN 0.812 nan 8.190 nan 0.000 0.464 277 S N 0.151 115.789 115.700 -0.102 0.000 2.578 277 S HA 0.613 5.083 4.470 -0.000 0.000 0.272 277 S C -1.437 173.211 174.600 0.080 0.000 1.145 277 S CA -0.266 57.890 58.200 -0.074 0.000 0.835 277 S CB 1.267 64.324 63.200 -0.239 0.000 1.104 277 S HN 1.363 nan 8.310 nan 0.000 0.458 278 W N 0.693 121.948 121.300 -0.074 0.000 3.047 278 W HA 0.876 5.536 4.660 -0.000 0.000 0.341 278 W C -1.487 175.016 176.519 -0.027 0.000 1.225 278 W CA -0.938 56.384 57.345 -0.039 0.000 1.150 278 W CB 1.070 30.519 29.460 -0.020 0.000 1.470 278 W HN 1.519 nan 8.180 nan 0.000 0.578 279 A N 1.129 123.980 122.820 0.051 0.000 2.594 279 A HA 0.602 4.922 4.320 -0.000 0.000 0.296 279 A C -1.612 176.051 177.584 0.132 0.000 1.061 279 A CA -0.353 51.539 52.037 -0.243 0.000 0.689 279 A CB 1.566 20.443 19.000 -0.205 0.000 1.280 279 A HN 0.755 nan 8.150 nan 0.000 0.406 280 T N 0.399 115.002 114.554 0.081 0.000 2.893 280 T HA 0.723 5.072 4.350 -0.000 0.000 0.291 280 T C -1.346 173.391 174.700 0.063 0.000 1.028 280 T CA -0.304 61.895 62.100 0.164 0.000 0.995 280 T CB 1.206 70.250 68.868 0.293 0.000 1.051 280 T HN 1.296 nan 8.240 nan 0.000 0.470 281 V N 2.279 122.232 119.914 0.065 0.000 3.049 281 V HA 0.818 4.938 4.120 -0.000 0.000 0.309 281 V C 0.603 176.729 176.094 0.053 0.000 1.148 281 V CA -0.894 61.429 62.300 0.038 0.000 0.990 281 V CB 2.280 34.115 31.823 0.019 0.000 1.039 281 V HN 1.094 nan 8.190 nan 0.000 0.430 282 G N 0.761 109.586 108.800 0.041 0.000 2.410 282 G HA2 0.761 4.721 3.960 -0.000 0.000 0.330 282 G HA3 0.761 4.721 3.960 -0.000 0.000 0.330 282 G C -0.680 174.241 174.900 0.036 0.000 1.142 282 G CA -0.225 44.902 45.100 0.044 0.000 0.902 282 G HN 1.252 nan 8.290 nan 0.000 0.491 283 V N -1.575 118.365 119.914 0.043 0.000 3.182 283 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 283 V C -0.574 175.544 176.094 0.040 0.000 1.240 283 V CA -1.313 61.011 62.300 0.040 0.000 1.063 283 V CB 1.846 33.701 31.823 0.053 0.000 1.076 283 V HN 0.566 nan 8.190 nan 0.000 0.446 284 D N 2.021 122.444 120.400 0.037 0.000 2.451 284 D HA 0.184 4.824 4.640 -0.000 0.000 0.254 284 D C -1.631 174.714 176.300 0.074 0.000 1.204 284 D CA -0.952 53.073 54.000 0.040 0.000 0.896 284 D CB 1.832 42.650 40.800 0.030 0.000 1.136 284 D HN 0.427 nan 8.370 nan 0.000 0.499 285 P HA -0.156 nan 4.420 nan 0.000 0.217 285 P C 1.083 178.495 177.300 0.186 0.000 1.148 285 P CA 1.319 64.541 63.100 0.204 0.000 0.828 285 P CB 0.255 32.159 31.700 0.340 0.000 0.783 286 K N -0.448 120.012 120.400 0.100 0.000 2.152 286 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 286 K C 0.994 177.609 176.600 0.025 0.000 1.048 286 K CA 1.453 57.745 56.287 0.009 0.000 0.933 286 K CB -0.375 32.029 32.500 -0.160 0.000 0.721 286 K HN 0.172 nan 8.250 nan 0.000 0.447 287 V N -0.520 119.416 119.914 0.037 0.000 2.802 287 V HA 0.134 4.254 4.120 -0.000 0.000 0.350 287 V C 0.988 177.116 176.094 0.056 0.000 1.233 287 V CA -0.506 61.817 62.300 0.039 0.000 1.337 287 V CB -0.068 31.792 31.823 0.062 0.000 1.497 287 V HN 0.157 nan 8.190 nan 0.000 0.616 288 M N 0.642 120.282 119.600 0.066 0.000 2.267 288 M HA 0.140 4.620 4.480 -0.000 0.000 0.263 288 M C 1.770 178.109 176.300 0.065 0.000 1.063 288 M CA 2.497 57.846 55.300 0.081 0.000 1.090 288 M CB -1.309 31.355 32.600 0.107 0.000 1.392 288 M HN 0.312 nan 8.290 nan 0.000 0.422 289 G N 0.169 108.994 108.800 0.041 0.000 2.498 289 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 289 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 289 G C 1.544 176.450 174.900 0.010 0.000 1.119 289 G CA 1.163 46.282 45.100 0.031 0.000 0.766 289 G HN 0.712 nan 8.290 nan 0.000 0.552 290 T N -1.904 112.665 114.554 0.025 0.000 3.118 290 T HA 0.194 4.544 4.350 -0.000 0.000 0.260 290 T C 2.331 177.052 174.700 0.035 0.000 1.139 290 T CA 0.987 63.102 62.100 0.025 0.000 1.085 290 T CB 0.076 69.000 68.868 0.094 0.000 0.934 290 T HN 0.166 nan 8.240 nan 0.000 0.518 291 G N 2.932 111.760 108.800 0.048 0.000 2.556 291 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 291 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 291 G C -0.566 174.366 174.900 0.052 0.000 1.156 291 G CA 0.847 45.981 45.100 0.056 0.000 0.766 291 G HN 0.481 nan 8.290 nan 0.000 0.583 292 P HA 0.003 nan 4.420 nan 0.000 0.225 292 P C 1.741 179.068 177.300 0.045 0.000 1.148 292 P CA 0.509 63.651 63.100 0.071 0.000 0.779 292 P CB 0.007 31.760 31.700 0.089 0.000 0.780 293 I N 0.955 121.526 120.570 0.002 0.000 2.072 293 I HA -0.134 4.036 4.170 -0.000 0.000 0.235 293 I C -0.410 175.695 176.117 -0.019 0.000 1.058 293 I CA 1.843 63.119 61.300 -0.041 0.000 1.320 293 I CB -1.903 36.075 38.000 -0.037 0.000 1.047 293 I HN 0.017 nan 8.210 nan 0.000 0.397 294 P HA -0.140 nan 4.420 nan 0.000 0.220 294 P C 1.192 178.497 177.300 0.007 0.000 1.148 294 P CA 1.799 64.901 63.100 0.003 0.000 0.803 294 P CB -0.028 31.679 31.700 0.012 0.000 0.782 295 A N 0.794 123.632 122.820 0.029 0.000 1.968 295 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 295 A C 2.442 180.058 177.584 0.053 0.000 1.169 295 A CA 1.919 53.982 52.037 0.042 0.000 0.638 295 A CB -1.293 17.753 19.000 0.076 0.000 0.812 295 A HN 0.372 nan 8.150 nan 0.000 0.446 296 S N -0.316 115.429 115.700 0.074 0.000 2.395 296 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 296 S C 2.030 176.673 174.600 0.071 0.000 1.027 296 S CA 0.865 59.137 58.200 0.120 0.000 0.965 296 S CB -0.428 62.887 63.200 0.190 0.000 0.812 296 S HN 0.558 nan 8.310 nan 0.000 0.482 297 R N 1.119 121.629 120.500 0.017 0.000 2.073 297 R HA 0.046 4.386 4.340 -0.000 0.000 0.234 297 R C 2.504 178.798 176.300 -0.011 0.000 1.134 297 R CA 1.245 57.344 56.100 -0.001 0.000 0.952 297 R CB -0.223 30.064 30.300 -0.021 0.000 0.850 297 R HN 0.278 nan 8.270 nan 0.000 0.433 298 K N 0.407 120.790 120.400 -0.028 0.000 2.057 298 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 298 K C 1.968 178.511 176.600 -0.095 0.000 1.050 298 K CA 1.384 57.631 56.287 -0.067 0.000 0.935 298 K CB -0.238 32.209 32.500 -0.089 0.000 0.715 298 K HN 0.134 nan 8.250 nan 0.000 0.439 299 A N 1.288 124.065 122.820 -0.072 0.000 1.877 299 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 299 A C 2.357 179.871 177.584 -0.118 0.000 1.186 299 A CA 1.331 53.310 52.037 -0.096 0.000 0.620 299 A CB -0.695 18.296 19.000 -0.015 0.000 0.822 299 A HN 0.260 nan 8.150 nan 0.000 0.443 300 L N -0.887 120.318 121.223 -0.031 0.000 2.083 300 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 300 L C 2.680 179.536 176.870 -0.023 0.000 1.083 300 L CA 1.770 56.620 54.840 0.016 0.000 0.752 300 L CB -0.316 41.827 42.059 0.139 0.000 0.899 300 L HN 0.576 nan 8.230 nan 0.000 0.433 301 E N 0.139 120.317 120.200 -0.037 0.000 2.158 301 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 301 E C 2.140 178.684 176.600 -0.093 0.000 0.982 301 E CA 0.550 56.925 56.400 -0.043 0.000 0.823 301 E CB 0.210 29.887 29.700 -0.038 0.000 0.766 301 E HN 0.398 nan 8.360 nan 0.000 0.468 302 R N -0.521 119.894 120.500 -0.142 0.000 2.307 302 R HA 0.053 4.392 4.340 -0.000 0.000 0.199 302 R C 1.588 177.753 176.300 -0.225 0.000 1.000 302 R CA 0.649 56.643 56.100 -0.176 0.000 1.023 302 R CB 0.239 30.407 30.300 -0.219 0.000 0.908 302 R HN 0.037 nan 8.270 nan 0.000 0.473 303 A N -0.410 122.216 122.820 -0.323 0.000 2.303 303 A HA 0.297 4.616 4.320 -0.000 0.000 0.217 303 A C 1.392 178.759 177.584 -0.361 0.000 1.205 303 A CA 0.507 52.209 52.037 -0.558 0.000 0.875 303 A CB 0.325 18.589 19.000 -1.227 0.000 0.910 303 A HN 0.324 nan 8.150 nan 0.000 0.501 304 G N -2.003 106.725 108.800 -0.120 0.000 2.155 304 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 304 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 304 G C -0.119 174.942 174.900 0.270 0.000 0.983 304 G CA 0.477 45.618 45.100 0.067 0.000 0.676 304 G HN 0.365 nan 8.290 nan 0.000 0.528 305 W N 0.671 121.987 121.300 0.025 0.000 2.283 305 W HA 0.704 5.364 4.660 -0.000 0.000 0.341 305 W C 0.758 177.300 176.519 0.039 0.000 1.206 305 W CA -1.375 55.991 57.345 0.035 0.000 1.294 305 W CB 0.597 30.085 29.460 0.047 0.000 1.154 305 W HN -0.026 nan 8.180 nan 0.000 0.613 306 K N 1.692 122.249 120.400 0.261 0.000 2.118 306 K HA 0.311 4.631 4.320 -0.000 0.000 0.254 306 K C 1.209 177.926 176.600 0.194 0.000 0.961 306 K CA -0.837 55.551 56.287 0.170 0.000 0.876 306 K CB 1.791 34.352 32.500 0.101 0.000 1.077 306 K HN 0.283 nan 8.250 nan 0.000 0.440 307 I N 1.553 122.229 120.570 0.177 0.000 2.229 307 I HA -0.331 3.839 4.170 -0.000 0.000 0.250 307 I C 2.167 178.404 176.117 0.200 0.000 1.096 307 I CA 1.889 63.325 61.300 0.226 0.000 1.358 307 I CB -0.342 37.743 38.000 0.142 0.000 1.047 307 I HN 0.971 nan 8.210 nan 0.000 0.422 308 G N -0.173 108.700 108.800 0.122 0.000 2.432 308 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 308 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 308 G C 1.252 176.175 174.900 0.037 0.000 1.135 308 G CA 0.867 46.016 45.100 0.081 0.000 0.767 308 G HN 0.312 nan 8.290 nan 0.000 0.550 309 D N 0.205 120.611 120.400 0.009 0.000 2.263 309 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 309 D C 1.315 177.524 176.300 -0.151 0.000 0.971 309 D CA 0.177 54.110 54.000 -0.111 0.000 0.867 309 D CB -0.044 40.618 40.800 -0.229 0.000 0.929 309 D HN 0.243 nan 8.370 nan 0.000 0.492 310 L N 1.292 122.492 121.223 -0.040 0.000 2.416 310 L HA 0.018 4.357 4.340 -0.000 0.000 0.272 310 L C 1.079 177.910 176.870 -0.065 0.000 1.161 310 L CA -0.123 54.691 54.840 -0.042 0.000 0.845 310 L CB 0.763 42.865 42.059 0.072 0.000 1.119 310 L HN -0.195 nan 8.230 nan 0.000 0.464 311 D N 1.994 122.337 120.400 -0.095 0.000 2.379 311 D HA 0.218 4.857 4.640 -0.000 0.000 0.218 311 D C -0.212 176.037 176.300 -0.085 0.000 1.006 311 D CA 0.534 54.484 54.000 -0.083 0.000 0.893 311 D CB 0.664 41.411 40.800 -0.088 0.000 1.019 311 D HN 0.100 nan 8.370 nan 0.000 0.503 312 L N 0.479 121.644 121.223 -0.096 0.000 2.455 312 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 312 L C -1.438 175.329 176.870 -0.172 0.000 0.968 312 L CA -0.846 53.925 54.840 -0.114 0.000 0.827 312 L CB 2.627 44.644 42.059 -0.069 0.000 1.317 312 L HN -0.321 nan 8.230 nan 0.000 0.407 313 V N 2.859 122.615 119.914 -0.262 0.000 2.709 313 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 313 V C -0.899 175.054 176.094 -0.234 0.000 1.062 313 V CA -0.758 61.324 62.300 -0.364 0.000 0.901 313 V CB 2.112 33.408 31.823 -0.878 0.000 1.003 313 V HN 0.593 nan 8.190 nan 0.000 0.425 314 E N 3.173 123.291 120.200 -0.137 0.000 2.114 314 E HA 0.650 5.000 4.350 -0.000 0.000 0.266 314 E C -0.457 176.126 176.600 -0.029 0.000 0.896 314 E CA -0.334 56.033 56.400 -0.056 0.000 0.750 314 E CB 2.029 31.727 29.700 -0.003 0.000 1.121 314 E HN 0.778 nan 8.360 nan 0.000 0.413 315 A N 4.253 127.073 122.820 0.000 0.000 2.536 315 A HA 0.266 4.586 4.320 -0.000 0.000 0.329 315 A C 0.138 177.760 177.584 0.063 0.000 1.321 315 A CA -0.796 51.279 52.037 0.063 0.000 0.804 315 A CB -0.118 18.961 19.000 0.132 0.000 1.126 315 A HN 0.530 nan 8.150 nan 0.000 0.480 316 N N 1.652 120.370 118.700 0.030 0.000 2.138 316 N HA -0.075 4.664 4.740 -0.000 0.000 0.271 316 N C -0.084 175.410 175.510 -0.027 0.000 1.272 316 N CA 1.043 54.081 53.050 -0.020 0.000 0.819 316 N CB 0.372 38.813 38.487 -0.076 0.000 1.052 316 N HN 0.633 nan 8.380 nan 0.000 0.479 317 E N 2.612 122.795 120.200 -0.028 0.000 2.206 317 E HA 0.242 4.592 4.350 -0.000 0.000 0.244 317 E C 0.443 176.965 176.600 -0.131 0.000 1.055 317 E CA -0.487 55.909 56.400 -0.007 0.000 0.970 317 E CB 0.464 30.257 29.700 0.155 0.000 1.256 317 E HN 0.680 nan 8.360 nan 0.000 0.456 318 A N 3.018 125.729 122.820 -0.183 0.000 1.858 318 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 318 A C 0.324 177.594 177.584 -0.523 0.000 1.190 318 A CA 1.214 53.071 52.037 -0.300 0.000 0.617 318 A CB 0.053 19.026 19.000 -0.046 0.000 0.827 318 A HN 0.425 nan 8.150 nan 0.000 0.443 319 F N -4.235 115.691 119.950 -0.039 0.000 2.599 319 F HA 0.589 5.116 4.527 -0.001 0.000 0.311 319 F C 1.031 176.752 175.800 -0.133 0.000 1.076 319 F CA -0.373 57.608 58.000 -0.033 0.000 0.937 319 F CB 1.784 40.765 39.000 -0.033 0.000 1.282 319 F HN 0.052 nan 8.300 nan 0.000 0.460 320 A N 1.224 124.070 122.820 0.043 0.000 2.015 320 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 320 A C 2.072 179.488 177.584 -0.280 0.000 1.163 320 A CA 1.779 53.656 52.037 -0.267 0.000 0.646 320 A CB -0.928 18.045 19.000 -0.045 0.000 0.806 320 A HN 0.854 nan 8.150 nan 0.000 0.448 321 A N 0.420 123.202 122.820 -0.062 0.000 1.873 321 A HA -0.154 4.165 4.320 -0.000 0.000 0.215 321 A C 2.150 179.644 177.584 -0.150 0.000 1.186 321 A CA 1.860 53.847 52.037 -0.083 0.000 0.616 321 A CB -0.557 18.419 19.000 -0.041 0.000 0.823 321 A HN 0.681 nan 8.150 nan 0.000 0.442 322 Q N -0.249 119.491 119.800 -0.100 0.000 2.123 322 Q HA 0.247 4.587 4.340 -0.000 0.000 0.199 322 Q C 1.845 177.717 176.000 -0.214 0.000 0.966 322 Q CA 1.796 57.520 55.803 -0.133 0.000 0.845 322 Q CB -0.781 27.943 28.738 -0.023 0.000 0.907 322 Q HN 0.433 nan 8.270 nan 0.000 0.439 323 A N 0.412 123.078 122.820 -0.257 0.000 1.929 323 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 323 A C 2.283 179.661 177.584 -0.344 0.000 1.176 323 A CA 1.079 52.941 52.037 -0.292 0.000 0.628 323 A CB -1.054 17.703 19.000 -0.405 0.000 0.816 323 A HN 0.579 nan 8.150 nan 0.000 0.444 324 C N -0.884 118.131 119.300 -0.474 0.000 2.413 324 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 324 C C 3.289 178.100 174.990 -0.299 0.000 1.265 324 C CA 0.979 59.818 59.018 -0.298 0.000 1.752 324 C CB -1.262 26.339 27.740 -0.230 0.000 1.998 324 C HN 0.692 nan 8.230 nan 0.000 0.489 325 A N -0.068 122.476 122.820 -0.460 0.000 1.897 325 A HA -0.035 4.284 4.320 -0.000 0.000 0.215 325 A C 2.251 179.307 177.584 -0.880 0.000 1.181 325 A CA 1.832 53.316 52.037 -0.921 0.000 0.620 325 A CB -0.607 17.671 19.000 -1.203 0.000 0.821 325 A HN 0.359 nan 8.150 nan 0.000 0.443 326 V N 0.898 120.518 119.914 -0.489 0.000 2.343 326 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 326 V C 2.220 178.155 176.094 -0.265 0.000 1.051 326 V CA 2.229 64.338 62.300 -0.318 0.000 1.036 326 V CB -1.120 30.637 31.823 -0.109 0.000 0.654 326 V HN 0.539 nan 8.190 nan 0.000 0.451 327 N N 0.031 118.657 118.700 -0.123 0.000 2.223 327 N HA -0.157 4.582 4.740 -0.000 0.000 0.185 327 N C 1.772 177.209 175.510 -0.121 0.000 1.016 327 N CA 1.158 54.204 53.050 -0.006 0.000 0.863 327 N CB -0.271 38.308 38.487 0.153 0.000 0.983 327 N HN 0.400 nan 8.380 nan 0.000 0.429 328 K N 0.322 120.607 120.400 -0.192 0.000 2.025 328 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 328 K C 1.509 178.058 176.600 -0.086 0.000 1.049 328 K CA 1.178 57.394 56.287 -0.118 0.000 0.933 328 K CB -0.189 32.239 32.500 -0.120 0.000 0.714 328 K HN 0.133 nan 8.250 nan 0.000 0.438 329 D N -0.551 119.723 120.400 -0.210 0.000 2.149 329 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 329 D C 1.607 177.824 176.300 -0.139 0.000 0.972 329 D CA 0.893 54.875 54.000 -0.029 0.000 0.835 329 D CB 0.234 41.033 40.800 -0.000 0.000 0.966 329 D HN 0.075 nan 8.370 nan 0.000 0.476 330 L N -1.042 119.978 121.223 -0.337 0.000 2.127 330 L HA 0.216 4.556 4.340 -0.000 0.000 0.203 330 L C 1.764 178.387 176.870 -0.412 0.000 1.080 330 L CA 0.741 55.267 54.840 -0.523 0.000 0.768 330 L CB -0.204 41.179 42.059 -1.126 0.000 0.924 330 L HN 0.309 nan 8.230 nan 0.000 0.444 331 G N -0.474 108.118 108.800 -0.347 0.000 2.137 331 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 331 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 331 G C -0.235 174.676 174.900 0.018 0.000 1.002 331 G CA 0.042 45.076 45.100 -0.110 0.000 0.702 331 G HN 0.300 nan 8.290 nan 0.000 0.515 332 W N 0.437 121.753 121.300 0.026 0.000 2.161 332 W HA 0.637 5.297 4.660 -0.000 0.000 0.344 332 W C 0.134 176.668 176.519 0.025 0.000 1.262 332 W CA -2.433 54.928 57.345 0.027 0.000 1.270 332 W CB 0.160 29.640 29.460 0.032 0.000 1.126 332 W HN 0.137 nan 8.180 nan 0.000 0.598 333 D N 2.927 123.501 120.400 0.289 0.000 2.412 333 D HA 0.040 4.680 4.640 -0.000 0.000 0.257 333 D C -1.168 175.212 176.300 0.134 0.000 1.217 333 D CA -1.796 52.298 54.000 0.157 0.000 0.897 333 D CB 1.097 41.948 40.800 0.085 0.000 1.132 333 D HN 0.114 nan 8.370 nan 0.000 0.493 334 P HA -0.106 nan 4.420 nan 0.000 0.234 334 P C 0.984 178.302 177.300 0.031 0.000 1.167 334 P CA 0.607 63.771 63.100 0.108 0.000 0.763 334 P CB -0.016 31.759 31.700 0.125 0.000 0.835 335 S N 0.062 115.771 115.700 0.015 0.000 2.522 335 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 335 S C 1.526 176.103 174.600 -0.038 0.000 0.986 335 S CA 0.286 58.478 58.200 -0.014 0.000 0.929 335 S CB -1.276 61.919 63.200 -0.008 0.000 0.769 335 S HN 0.285 nan 8.310 nan 0.000 0.529 336 I N -1.052 119.486 120.570 -0.053 0.000 3.941 336 I HA 0.522 4.691 4.170 -0.000 0.000 0.335 336 I C -0.698 175.327 176.117 -0.154 0.000 1.402 336 I CA -0.578 60.666 61.300 -0.094 0.000 1.112 336 I CB 0.782 38.724 38.000 -0.096 0.000 1.043 336 I HN -0.049 nan 8.210 nan 0.000 0.395 337 V N 2.217 122.053 119.914 -0.130 0.000 2.417 337 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 337 V C -0.082 175.973 176.094 -0.066 0.000 1.024 337 V CA -0.686 61.525 62.300 -0.149 0.000 0.861 337 V CB 0.886 32.636 31.823 -0.122 0.000 0.985 337 V HN 0.480 nan 8.190 nan 0.000 0.436 338 N N 2.857 121.524 118.700 -0.054 0.000 2.688 338 N HA -0.150 4.590 4.740 -0.000 0.000 0.258 338 N C 0.885 176.380 175.510 -0.024 0.000 1.016 338 N CA 0.758 53.801 53.050 -0.011 0.000 0.747 338 N CB -0.774 37.728 38.487 0.026 0.000 0.895 338 N HN 0.485 nan 8.380 nan 0.000 0.543 339 V N -0.234 119.660 119.914 -0.033 0.000 2.568 339 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 339 V C 1.470 177.540 176.094 -0.040 0.000 1.072 339 V CA 1.685 63.959 62.300 -0.044 0.000 1.084 339 V CB -0.099 31.696 31.823 -0.047 0.000 0.676 339 V HN 0.525 nan 8.190 nan 0.000 0.469 340 N N -0.073 118.624 118.700 -0.005 0.000 2.273 340 N HA 0.358 5.098 4.740 -0.000 0.000 0.231 340 N C 0.532 176.106 175.510 0.108 0.000 1.134 340 N CA 0.919 53.970 53.050 0.003 0.000 0.856 340 N CB 1.031 39.503 38.487 -0.024 0.000 1.068 340 N HN 0.519 nan 8.380 nan 0.000 0.510 341 G N -1.004 107.827 108.800 0.052 0.000 2.610 341 G HA2 0.138 4.098 3.960 -0.000 0.000 0.304 341 G HA3 0.138 4.098 3.960 -0.000 0.000 0.304 341 G C -0.333 174.608 174.900 0.068 0.000 1.309 341 G CA -0.576 44.554 45.100 0.050 0.000 0.906 341 G HN 0.470 nan 8.290 nan 0.000 0.521 342 G N -2.679 106.160 108.800 0.066 0.000 2.921 342 G HA2 0.811 4.771 3.960 -0.000 0.000 0.291 342 G HA3 0.811 4.771 3.960 -0.000 0.000 0.291 342 G C 1.014 175.962 174.900 0.080 0.000 1.370 342 G CA 1.070 46.219 45.100 0.081 0.000 0.847 342 G HN 2.013 nan 8.290 nan 0.000 0.532 343 A N -0.759 122.096 122.820 0.058 0.000 2.019 343 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 343 A C 2.289 179.935 177.584 0.104 0.000 1.164 343 A CA 1.402 53.466 52.037 0.044 0.000 0.644 343 A CB -0.586 18.379 19.000 -0.058 0.000 0.805 343 A HN 0.537 nan 8.150 nan 0.000 0.449 344 I N -0.220 120.417 120.570 0.111 0.000 2.118 344 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 344 I C 2.976 179.203 176.117 0.182 0.000 1.070 344 I CA 1.355 62.743 61.300 0.147 0.000 1.327 344 I CB -0.366 37.729 38.000 0.158 0.000 1.034 344 I HN 0.369 nan 8.210 nan 0.000 0.405 345 A N 0.568 123.463 122.820 0.125 0.000 1.873 345 A HA -0.100 4.219 4.320 -0.000 0.000 0.215 345 A C 2.267 179.957 177.584 0.176 0.000 1.186 345 A CA 1.530 53.620 52.037 0.088 0.000 0.616 345 A CB -0.626 18.411 19.000 0.062 0.000 0.823 345 A HN 0.387 nan 8.150 nan 0.000 0.442 346 I N -1.892 118.786 120.570 0.180 0.000 2.628 346 I HA 0.298 4.468 4.170 -0.000 0.000 0.255 346 I C 1.183 177.412 176.117 0.187 0.000 1.119 346 I CA 0.972 62.349 61.300 0.128 0.000 1.448 346 I CB 0.069 38.069 38.000 0.000 0.000 1.133 346 I HN 0.520 nan 8.210 nan 0.000 0.438 347 G N 0.167 109.060 108.800 0.155 0.000 2.428 347 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.681 347 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.681 347 G C -1.296 173.619 174.900 0.025 0.000 1.340 347 G CA -0.827 44.247 45.100 -0.044 0.000 0.915 347 G HN 0.268 nan 8.290 nan 0.000 0.645 348 H N 1.656 120.634 119.070 -0.154 0.000 2.448 348 H HA 0.539 5.095 4.556 -0.000 0.000 0.237 348 H C -2.351 172.908 175.328 -0.114 0.000 1.391 348 H CA -2.362 53.619 56.048 -0.112 0.000 1.477 348 H CB 1.332 31.020 29.762 -0.123 0.000 1.520 348 H HN 0.376 nan 8.280 nan 0.000 0.502 349 P HA 0.062 nan 4.420 nan 0.000 0.260 349 P C 1.366 178.574 177.300 -0.153 0.000 1.651 349 P CA -0.012 63.015 63.100 -0.120 0.000 1.139 349 P CB 0.097 31.767 31.700 -0.049 0.000 1.756 350 I N 2.159 122.513 120.570 -0.361 0.000 2.345 350 I HA -0.368 3.802 4.170 -0.000 0.000 0.228 350 I C 2.491 178.559 176.117 -0.081 0.000 0.960 350 I CA 2.405 63.510 61.300 -0.325 0.000 1.262 350 I CB -1.585 36.229 38.000 -0.309 0.000 0.969 350 I HN 0.290 nan 8.210 nan 0.000 0.385 351 G N -0.402 108.352 108.800 -0.077 0.000 2.448 351 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.219 351 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.219 351 G C 1.688 176.567 174.900 -0.035 0.000 1.127 351 G CA 0.833 45.906 45.100 -0.044 0.000 0.766 351 G HN 0.597 nan 8.290 nan 0.000 0.552 352 A N 0.297 123.094 122.820 -0.038 0.000 2.081 352 A HA 0.270 4.590 4.320 -0.000 0.000 0.214 352 A C 2.568 180.158 177.584 0.010 0.000 1.158 352 A CA 1.522 53.542 52.037 -0.028 0.000 0.724 352 A CB -0.248 18.725 19.000 -0.045 0.000 0.826 352 A HN 0.232 nan 8.150 nan 0.000 0.463 353 S N 0.071 115.805 115.700 0.056 0.000 2.387 353 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 353 S C 1.996 176.633 174.600 0.062 0.000 1.035 353 S CA 1.381 59.645 58.200 0.107 0.000 1.014 353 S CB -0.493 62.875 63.200 0.279 0.000 0.836 353 S HN 0.764 nan 8.310 nan 0.000 0.466 354 G N 0.723 109.554 108.800 0.051 0.000 2.422 354 G HA2 0.056 4.016 3.960 -0.000 0.000 0.218 354 G HA3 0.056 4.016 3.960 -0.000 0.000 0.218 354 G C 1.474 176.386 174.900 0.020 0.000 1.140 354 G CA 0.797 45.918 45.100 0.034 0.000 0.775 354 G HN 0.573 nan 8.290 nan 0.000 0.545 355 A N 0.575 123.400 122.820 0.008 0.000 1.897 355 A HA 0.102 4.421 4.320 -0.000 0.000 0.215 355 A C 2.367 179.967 177.584 0.027 0.000 1.181 355 A CA 1.484 53.524 52.037 0.006 0.000 0.620 355 A CB -0.433 18.559 19.000 -0.014 0.000 0.821 355 A HN 0.204 nan 8.150 nan 0.000 0.443 356 R N 0.708 121.222 120.500 0.025 0.000 2.136 356 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 356 R C 2.084 178.415 176.300 0.050 0.000 1.131 356 R CA 2.460 58.578 56.100 0.031 0.000 0.937 356 R CB -0.954 29.359 30.300 0.020 0.000 0.863 356 R HN 0.766 nan 8.270 nan 0.000 0.435 357 I N -1.184 119.413 120.570 0.045 0.000 2.493 357 I HA -0.169 4.001 4.170 -0.000 0.000 0.254 357 I C 2.284 178.435 176.117 0.057 0.000 1.160 357 I CA 1.006 62.336 61.300 0.051 0.000 1.445 357 I CB -0.369 37.653 38.000 0.036 0.000 1.086 357 I HN 0.045 nan 8.210 nan 0.000 0.433 358 L N 1.860 123.113 121.223 0.050 0.000 2.093 358 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 358 L C 2.278 179.192 176.870 0.073 0.000 1.085 358 L CA 1.787 56.656 54.840 0.047 0.000 0.755 358 L CB -1.157 40.920 42.059 0.029 0.000 0.904 358 L HN 0.301 nan 8.230 nan 0.000 0.435 359 N N -1.296 117.471 118.700 0.112 0.000 2.166 359 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 359 N C 1.487 177.181 175.510 0.307 0.000 1.019 359 N CA 1.919 55.102 53.050 0.221 0.000 0.856 359 N CB 0.040 38.651 38.487 0.208 0.000 0.993 359 N HN 0.451 nan 8.380 nan 0.000 0.426 360 T N 1.698 116.378 114.554 0.210 0.000 2.812 360 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 360 T C 1.999 176.799 174.700 0.167 0.000 1.042 360 T CA 0.407 62.642 62.100 0.224 0.000 1.140 360 T CB -0.284 68.698 68.868 0.189 0.000 0.870 360 T HN 0.079 nan 8.240 nan 0.000 0.445 361 L N 0.973 122.258 121.223 0.103 0.000 2.017 361 L HA 0.026 4.365 4.340 -0.000 0.000 0.208 361 L C 2.153 179.040 176.870 0.028 0.000 1.073 361 L CA 1.601 56.472 54.840 0.051 0.000 0.745 361 L CB -0.676 41.402 42.059 0.031 0.000 0.894 361 L HN 0.228 nan 8.230 nan 0.000 0.432 362 L N -1.970 119.253 121.223 0.002 0.000 2.027 362 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 362 L C 2.385 179.145 176.870 -0.183 0.000 1.074 362 L CA 1.385 56.148 54.840 -0.129 0.000 0.745 362 L CB -0.634 41.276 42.059 -0.248 0.000 0.898 362 L HN 0.166 nan 8.230 nan 0.000 0.433 363 F N 0.043 120.013 119.950 0.032 0.000 2.206 363 F HA -0.171 4.355 4.527 -0.000 0.000 0.298 363 F C 2.626 178.434 175.800 0.013 0.000 1.090 363 F CA 1.096 59.114 58.000 0.029 0.000 1.323 363 F CB -0.153 38.875 39.000 0.046 0.000 1.028 363 F HN 0.048 nan 8.300 nan 0.000 0.492 364 E N 0.583 120.880 120.200 0.162 0.000 2.051 364 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 364 E C 2.158 178.773 176.600 0.026 0.000 0.991 364 E CA 1.495 57.938 56.400 0.071 0.000 0.799 364 E CB -0.322 29.408 29.700 0.049 0.000 0.748 364 E HN 0.320 nan 8.360 nan 0.000 0.449 365 M N 0.062 119.667 119.600 0.007 0.000 2.108 365 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 365 M C 2.340 178.629 176.300 -0.018 0.000 1.066 365 M CA 2.047 57.338 55.300 -0.016 0.000 1.107 365 M CB -0.278 32.307 32.600 -0.025 0.000 1.356 365 M HN 0.011 nan 8.290 nan 0.000 0.406 366 K N 0.365 120.751 120.400 -0.023 0.000 2.057 366 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 366 K C 2.069 178.677 176.600 0.012 0.000 1.049 366 K CA 1.514 57.791 56.287 -0.015 0.000 0.931 366 K CB -0.169 32.314 32.500 -0.029 0.000 0.714 366 K HN 0.148 nan 8.250 nan 0.000 0.440 367 R N 0.770 121.290 120.500 0.033 0.000 2.083 367 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 367 R C 2.357 178.660 176.300 0.004 0.000 1.137 367 R CA 2.165 58.282 56.100 0.028 0.000 0.951 367 R CB -0.127 30.192 30.300 0.031 0.000 0.851 367 R HN 0.384 nan 8.270 nan 0.000 0.434 368 R N -1.796 118.701 120.500 -0.005 0.000 2.265 368 R HA 0.189 4.529 4.340 -0.000 0.000 0.194 368 R C 0.901 177.190 176.300 -0.018 0.000 0.931 368 R CA 0.811 56.902 56.100 -0.015 0.000 1.032 368 R CB 0.383 30.670 30.300 -0.022 0.000 0.980 368 R HN 0.281 nan 8.270 nan 0.000 0.497 369 G N 0.520 109.309 108.800 -0.017 0.000 2.130 369 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 369 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 369 G C 0.152 175.034 174.900 -0.030 0.000 0.999 369 G CA -0.124 44.963 45.100 -0.021 0.000 0.686 369 G HN 0.659 nan 8.290 nan 0.000 0.515 370 A N -0.472 122.328 122.820 -0.034 0.000 2.477 370 A HA 0.707 5.027 4.320 -0.000 0.000 0.246 370 A C 1.314 178.869 177.584 -0.048 0.000 1.078 370 A CA 0.915 52.925 52.037 -0.046 0.000 0.770 370 A CB 0.301 19.274 19.000 -0.046 0.000 1.011 370 A HN 0.468 nan 8.150 nan 0.000 0.494 371 R N 0.667 121.125 120.500 -0.070 0.000 2.140 371 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 371 R C -0.026 176.219 176.300 -0.092 0.000 1.059 371 R CA 1.111 57.165 56.100 -0.077 0.000 1.000 371 R CB 0.058 30.295 30.300 -0.105 0.000 0.910 371 R HN 0.692 nan 8.270 nan 0.000 0.455 372 K N -0.265 120.048 120.400 -0.145 0.000 2.378 372 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 372 K C -0.778 175.803 176.600 -0.031 0.000 0.931 372 K CA -0.667 55.515 56.287 -0.174 0.000 0.794 372 K CB 2.440 34.555 32.500 -0.641 0.000 1.181 372 K HN 0.133 nan 8.250 nan 0.000 0.425 373 G N 1.793 110.667 108.800 0.124 0.000 2.667 373 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 373 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 373 G C -1.966 173.035 174.900 0.167 0.000 1.377 373 G CA -0.633 44.519 45.100 0.088 0.000 0.964 373 G HN 0.483 nan 8.290 nan 0.000 0.493 374 L N 1.487 122.752 121.223 0.070 0.000 2.386 374 L HA 0.886 5.226 4.340 -0.000 0.000 0.271 374 L C -0.014 176.867 176.870 0.019 0.000 0.993 374 L CA -0.822 54.071 54.840 0.088 0.000 0.819 374 L CB 1.948 44.086 42.059 0.130 0.000 1.294 374 L HN 0.741 nan 8.230 nan 0.000 0.414 375 A N 2.913 125.768 122.820 0.059 0.000 2.330 375 A HA 0.807 5.127 4.320 -0.000 0.000 0.327 375 A C -0.566 177.070 177.584 0.087 0.000 1.155 375 A CA -0.374 51.693 52.037 0.051 0.000 0.803 375 A CB 1.731 20.761 19.000 0.049 0.000 1.208 375 A HN 0.662 nan 8.150 nan 0.000 0.477 376 T N 1.140 115.746 114.554 0.087 0.000 2.885 376 T HA 0.612 4.962 4.350 -0.000 0.000 0.322 376 T C -1.940 172.815 174.700 0.091 0.000 1.387 376 T CA -0.326 61.843 62.100 0.115 0.000 1.041 376 T CB 0.523 69.499 68.868 0.179 0.000 1.287 376 T HN 0.677 nan 8.240 nan 0.000 0.491 377 L N 2.997 124.272 121.223 0.086 0.000 2.466 377 L HA 0.670 5.009 4.340 -0.000 0.000 0.258 377 L C 0.366 177.279 176.870 0.071 0.000 0.973 377 L CA -0.920 53.956 54.840 0.061 0.000 0.826 377 L CB 1.573 43.662 42.059 0.050 0.000 1.372 377 L HN 0.981 nan 8.230 nan 0.000 0.409 378 C N 0.951 120.286 119.300 0.059 0.000 2.520 378 C HA 0.831 5.291 4.460 -0.000 0.000 0.376 378 C C 0.088 175.131 174.990 0.089 0.000 1.268 378 C CA -0.765 58.296 59.018 0.072 0.000 2.414 378 C CB -0.154 27.625 27.740 0.066 0.000 2.521 378 C HN 0.652 nan 8.230 nan 0.000 0.618 379 I N 1.961 122.590 120.570 0.098 0.000 2.582 379 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 379 I C 0.914 177.097 176.117 0.111 0.000 1.066 379 I CA -0.333 61.030 61.300 0.105 0.000 1.053 379 I CB 1.651 39.710 38.000 0.098 0.000 1.241 379 I HN 1.039 nan 8.210 nan 0.000 0.421 380 G N 2.486 111.350 108.800 0.107 0.000 2.491 380 G HA2 0.392 4.352 3.960 -0.000 0.000 0.238 380 G HA3 0.392 4.352 3.960 -0.000 0.000 0.238 380 G C 0.937 175.908 174.900 0.119 0.000 1.277 380 G CA 0.684 45.845 45.100 0.101 0.000 0.851 380 G HN 1.205 nan 8.290 nan 0.000 0.573 381 G N -0.089 108.814 108.800 0.171 0.000 2.217 381 G HA2 0.257 4.217 3.960 -0.000 0.000 0.246 381 G HA3 0.257 4.217 3.960 -0.000 0.000 0.246 381 G C 1.151 176.215 174.900 0.274 0.000 0.990 381 G CA 0.853 46.141 45.100 0.312 0.000 0.627 381 G HN 2.786 nan 8.290 nan 0.000 0.522 382 G N -0.605 108.301 108.800 0.177 0.000 2.956 382 G HA2 0.209 4.169 3.960 -0.000 0.000 0.263 382 G HA3 0.209 4.169 3.960 -0.000 0.000 0.263 382 G C -0.248 174.715 174.900 0.105 0.000 1.090 382 G CA 0.738 45.916 45.100 0.129 0.000 1.185 382 G HN 1.248 nan 8.290 nan 0.000 0.566 383 M N -0.444 119.217 119.600 0.101 0.000 2.664 383 M HA 0.742 5.222 4.480 -0.000 0.000 0.279 383 M C 0.373 176.725 176.300 0.088 0.000 1.275 383 M CA -0.360 54.994 55.300 0.090 0.000 0.829 383 M CB 2.464 35.122 32.600 0.097 0.000 1.727 383 M HN 0.738 nan 8.290 nan 0.000 0.459 384 G N 0.155 109.007 108.800 0.087 0.000 2.519 384 G HA2 0.739 4.699 3.960 -0.000 0.000 0.307 384 G HA3 0.739 4.699 3.960 -0.000 0.000 0.307 384 G C -2.167 172.799 174.900 0.111 0.000 1.266 384 G CA -0.666 44.488 45.100 0.090 0.000 0.970 384 G HN 0.575 nan 8.290 nan 0.000 0.481 385 V N -0.125 119.861 119.914 0.119 0.000 2.962 385 V HA 0.948 5.068 4.120 -0.000 0.000 0.313 385 V C -0.563 175.621 176.094 0.149 0.000 1.099 385 V CA -0.020 62.373 62.300 0.154 0.000 0.971 385 V CB 1.811 33.727 31.823 0.155 0.000 1.028 385 V HN 1.758 nan 8.190 nan 0.000 0.430 386 A N 6.212 129.139 122.820 0.178 0.000 2.606 386 A HA 0.923 5.243 4.320 -0.000 0.000 0.293 386 A C -1.250 176.444 177.584 0.184 0.000 1.082 386 A CA -0.594 51.540 52.037 0.160 0.000 0.685 386 A CB 2.135 21.226 19.000 0.151 0.000 1.284 386 A HN 1.215 nan 8.150 nan 0.000 0.408 387 M N 1.097 120.785 119.600 0.146 0.000 2.322 387 M HA 0.449 4.929 4.480 -0.000 0.000 0.286 387 M C -1.831 174.523 176.300 0.090 0.000 1.111 387 M CA -0.294 55.088 55.300 0.136 0.000 0.941 387 M CB 1.588 34.262 32.600 0.123 0.000 1.671 387 M HN 0.753 nan 8.290 nan 0.000 0.470 388 C N 5.289 124.603 119.300 0.024 0.000 2.347 388 C HA 0.618 5.078 4.460 -0.000 0.000 0.353 388 C C -0.011 175.003 174.990 0.041 0.000 1.273 388 C CA -0.760 58.248 59.018 -0.017 0.000 1.861 388 C CB -0.395 27.080 27.740 -0.441 0.000 2.420 388 C HN 0.564 nan 8.230 nan 0.000 0.542 389 I N 2.787 123.474 120.570 0.195 0.000 2.562 389 I HA 0.536 4.705 4.170 -0.000 0.000 0.301 389 I C -0.052 176.266 176.117 0.335 0.000 1.003 389 I CA -0.431 60.981 61.300 0.187 0.000 1.127 389 I CB 1.655 39.721 38.000 0.110 0.000 1.304 389 I HN 0.716 nan 8.210 nan 0.000 0.446 390 E N 2.637 122.984 120.200 0.245 0.000 2.263 390 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 390 E C -0.645 176.014 176.600 0.097 0.000 0.884 390 E CA -0.411 56.119 56.400 0.217 0.000 0.766 390 E CB 1.700 31.585 29.700 0.307 0.000 1.196 390 E HN 0.691 nan 8.360 nan 0.000 0.416 391 S N 3.815 119.543 115.700 0.047 0.000 2.624 391 S HA 0.421 4.890 4.470 -0.000 0.000 0.263 391 S C 0.121 174.732 174.600 0.018 0.000 1.287 391 S CA -0.594 57.614 58.200 0.014 0.000 0.990 391 S CB 0.598 63.792 63.200 -0.009 0.000 0.950 391 S HN 0.518 nan 8.310 nan 0.000 0.561 392 L N 0.000 121.227 121.223 0.006 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.846 54.840 0.010 0.000 0.813 392 L CB 0.000 42.064 42.059 0.009 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502