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 1nl7_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLXGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.022 0.000 1.155 3 P CA 0.000 63.112 63.100 0.021 0.000 0.800 3 P CB 0.000 31.714 31.700 0.024 0.000 0.726 4 S N 1.997 117.709 115.700 0.020 0.000 2.566 4 S HA 0.712 5.180 4.470 -0.003 0.000 0.324 4 S C -0.522 174.089 174.600 0.018 0.000 1.081 4 S CA -0.515 57.697 58.200 0.021 0.000 1.105 4 S CB 0.032 63.245 63.200 0.021 0.000 0.981 4 S HN 0.313 nan 8.310 nan 0.000 0.464 5 I N 5.511 126.091 120.570 0.017 0.000 2.377 5 I HA 0.421 4.589 4.170 -0.003 0.000 0.293 5 I C 0.059 176.181 176.117 0.008 0.000 0.987 5 I CA -0.526 60.780 61.300 0.010 0.000 1.185 5 I CB 1.854 39.857 38.000 0.005 0.000 1.341 5 I HN 0.514 nan 8.210 nan 0.000 0.455 6 V N 4.572 124.488 119.914 0.003 0.000 2.850 6 V HA 0.614 4.732 4.120 -0.003 0.000 0.315 6 V C -0.086 176.001 176.094 -0.011 0.000 1.064 6 V CA -0.786 61.514 62.300 -0.001 0.000 0.979 6 V CB 1.777 33.600 31.823 0.000 0.000 1.039 6 V HN 0.489 nan 8.190 nan 0.000 0.452 7 I N 3.170 123.729 120.570 -0.019 0.000 2.281 7 I HA 0.416 4.584 4.170 -0.003 0.000 0.293 7 I C 1.415 177.511 176.117 -0.035 0.000 1.085 7 I CA -0.021 61.261 61.300 -0.030 0.000 1.257 7 I CB 1.291 39.267 38.000 -0.041 0.000 1.430 7 I HN 0.908 nan 8.210 nan 0.000 0.489 8 A N 4.821 127.627 122.820 -0.023 0.000 1.929 8 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 8 A C 1.027 178.600 177.584 -0.020 0.000 1.176 8 A CA 1.346 53.373 52.037 -0.018 0.000 0.628 8 A CB -0.064 18.933 19.000 -0.006 0.000 0.816 8 A HN 0.696 nan 8.150 nan 0.000 0.444 9 S N -3.511 112.182 115.700 -0.012 0.000 2.615 9 S HA 0.777 5.245 4.470 -0.003 0.000 0.269 9 S C -0.749 173.871 174.600 0.033 0.000 1.161 9 S CA -0.097 58.113 58.200 0.015 0.000 0.817 9 S CB 1.241 64.472 63.200 0.050 0.000 1.131 9 S HN 1.722 nan 8.310 nan 0.000 0.467 10 A N 0.044 122.937 122.820 0.122 0.000 2.612 10 A HA 1.020 5.338 4.320 -0.003 0.000 0.293 10 A C -0.770 177.002 177.584 0.313 0.000 1.075 10 A CA -0.420 51.725 52.037 0.181 0.000 0.680 10 A CB 0.891 19.973 19.000 0.135 0.000 1.279 10 A HN 2.377 nan 8.150 nan 0.000 0.411 11 A N 0.632 123.572 122.820 0.201 0.000 2.612 11 A HA 0.921 5.239 4.320 -0.003 0.000 0.293 11 A C -0.707 176.925 177.584 0.080 0.000 1.075 11 A CA -0.230 51.886 52.037 0.131 0.000 0.680 11 A CB 1.311 20.356 19.000 0.076 0.000 1.279 11 A HN 1.923 nan 8.150 nan 0.000 0.411 12 R N -0.404 120.121 120.500 0.042 0.000 2.774 12 R HA 0.783 5.121 4.340 -0.003 0.000 0.272 12 R C -0.199 176.112 176.300 0.018 0.000 1.000 12 R CA -0.042 56.071 56.100 0.022 0.000 0.906 12 R CB 1.171 31.485 30.300 0.023 0.000 1.227 12 R HN 0.901 nan 8.270 nan 0.000 0.468 13 T N -0.507 114.052 114.554 0.008 0.000 2.813 13 T HA 0.445 4.793 4.350 -0.003 0.000 0.297 13 T C 0.888 175.633 174.700 0.076 0.000 1.036 13 T CA -0.269 61.860 62.100 0.048 0.000 1.044 13 T CB 0.759 69.606 68.868 -0.034 0.000 0.993 13 T HN 0.800 nan 8.240 nan 0.000 0.535 14 A N 1.308 124.214 122.820 0.143 0.000 2.583 14 A HA 0.396 4.714 4.320 -0.003 0.000 0.231 14 A C 0.418 178.101 177.584 0.165 0.000 1.065 14 A CA -0.526 51.577 52.037 0.111 0.000 0.760 14 A CB -0.334 18.730 19.000 0.106 0.000 1.001 14 A HN 0.892 nan 8.150 nan 0.000 0.509 15 V N 2.681 122.627 119.914 0.053 0.000 2.385 15 V HA 0.463 4.581 4.120 -0.003 0.000 0.269 15 V C 1.190 177.289 176.094 0.009 0.000 1.043 15 V CA 0.166 62.502 62.300 0.060 0.000 0.906 15 V CB 0.682 32.505 31.823 0.001 0.000 0.995 15 V HN 1.121 nan 8.190 nan 0.000 0.467 16 G N 3.623 112.435 108.800 0.020 0.000 2.476 16 G HA2 0.397 4.355 3.960 -0.003 0.000 0.269 16 G HA3 0.397 4.355 3.960 -0.003 0.000 0.269 16 G C 0.111 174.969 174.900 -0.069 0.000 1.195 16 G CA -0.270 44.712 45.100 -0.196 0.000 0.843 16 G HN 0.648 nan 8.290 nan 0.000 0.545 17 S N -0.075 115.589 115.700 -0.060 0.000 2.603 17 S HA 0.249 4.718 4.470 -0.003 0.000 0.268 17 S C -0.065 174.570 174.600 0.057 0.000 1.317 17 S CA -0.410 57.800 58.200 0.016 0.000 1.012 17 S CB 0.739 64.002 63.200 0.105 0.000 0.926 17 S HN 0.420 nan 8.310 nan 0.000 0.539 18 F N 3.477 123.372 119.950 -0.093 0.000 2.602 18 F HA 0.022 4.548 4.527 -0.003 0.000 0.385 18 F C 1.136 176.923 175.800 -0.022 0.000 1.063 18 F CA -0.294 57.673 58.000 -0.055 0.000 1.233 18 F CB -0.619 38.352 39.000 -0.048 0.000 1.067 18 F HN 0.624 nan 8.300 nan 0.000 0.564 19 N N 2.773 121.224 118.700 -0.416 0.000 2.710 19 N HA -0.213 4.525 4.740 -0.003 0.000 0.249 19 N C 0.386 175.807 175.510 -0.149 0.000 1.059 19 N CA 0.911 53.760 53.050 -0.336 0.000 0.720 19 N CB -1.309 36.903 38.487 -0.458 0.000 0.983 19 N HN 0.812 nan 8.380 nan 0.000 0.544 20 G N -0.230 108.510 108.800 -0.100 0.000 3.227 20 G HA2 0.581 4.539 3.960 -0.003 0.000 0.171 20 G HA3 0.581 4.539 3.960 -0.003 0.000 0.171 20 G C 1.120 175.938 174.900 -0.136 0.000 1.463 20 G CA 0.409 45.451 45.100 -0.097 0.000 1.016 20 G HN 0.263 nan 8.290 nan 0.000 0.594 21 A N -0.691 121.975 122.820 -0.257 0.000 1.948 21 A HA 0.063 4.381 4.320 -0.003 0.000 0.220 21 A C 1.548 179.008 177.584 -0.207 0.000 1.177 21 A CA 1.515 53.346 52.037 -0.344 0.000 0.636 21 A CB -0.499 18.104 19.000 -0.662 0.000 0.815 21 A HN 0.358 nan 8.150 nan 0.000 0.449 22 F N -0.842 119.079 119.950 -0.049 0.000 2.684 22 F HA 0.493 5.018 4.527 -0.003 0.000 0.298 22 F C 1.970 177.720 175.800 -0.084 0.000 1.120 22 F CA -0.817 57.131 58.000 -0.087 0.000 1.332 22 F CB -0.944 37.957 39.000 -0.165 0.000 0.986 22 F HN 0.210 nan 8.300 nan 0.000 0.524 23 A N 0.346 123.197 122.820 0.052 0.000 2.032 23 A HA -0.193 4.125 4.320 -0.003 0.000 0.221 23 A C 1.742 179.320 177.584 -0.009 0.000 1.165 23 A CA 1.807 53.830 52.037 -0.023 0.000 0.645 23 A CB -0.352 18.607 19.000 -0.067 0.000 0.807 23 A HN 0.378 nan 8.150 nan 0.000 0.453 24 N N -0.681 118.035 118.700 0.026 0.000 2.365 24 N HA 0.085 4.824 4.740 -0.003 0.000 0.257 24 N C -1.031 174.493 175.510 0.023 0.000 1.287 24 N CA 0.118 53.179 53.050 0.018 0.000 0.882 24 N CB 0.966 39.464 38.487 0.018 0.000 1.250 24 N HN 0.188 nan 8.380 nan 0.000 0.507 25 T N 2.428 116.990 114.554 0.015 0.000 2.756 25 T HA 0.352 4.701 4.350 -0.003 0.000 0.290 25 T C -2.560 172.053 174.700 -0.145 0.000 0.985 25 T CA -1.334 60.731 62.100 -0.059 0.000 0.955 25 T CB 2.100 70.892 68.868 -0.127 0.000 0.930 25 T HN -0.052 nan 8.240 nan 0.000 0.451 26 P HA 0.137 nan 4.420 nan 0.000 0.266 26 P C 0.700 177.829 177.300 -0.284 0.000 1.195 26 P CA -0.145 62.839 63.100 -0.194 0.000 0.768 26 P CB 0.484 32.025 31.700 -0.266 0.000 0.838 27 A N 3.748 126.466 122.820 -0.171 0.000 1.917 27 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 27 A C 1.961 179.443 177.584 -0.170 0.000 1.182 27 A CA 1.965 53.903 52.037 -0.165 0.000 0.633 27 A CB -1.751 17.206 19.000 -0.072 0.000 0.819 27 A HN 0.814 nan 8.150 nan 0.000 0.448 28 H N -0.922 118.100 119.070 -0.080 0.000 2.491 28 H HA -0.000 4.554 4.556 -0.003 0.000 0.290 28 H C 1.478 176.780 175.328 -0.044 0.000 1.050 28 H CA 1.333 57.346 56.048 -0.058 0.000 1.309 28 H CB -0.333 29.410 29.762 -0.032 0.000 1.392 28 H HN 0.653 nan 8.280 nan 0.000 0.554 29 E N 0.994 120.887 120.200 -0.511 0.000 2.072 29 E HA -0.044 4.304 4.350 -0.003 0.000 0.190 29 E C 2.588 179.155 176.600 -0.055 0.000 0.982 29 E CA 0.755 57.036 56.400 -0.199 0.000 0.803 29 E CB 0.125 29.726 29.700 -0.165 0.000 0.755 29 E HN 0.426 nan 8.360 nan 0.000 0.453 30 L N 0.476 121.485 121.223 -0.357 0.000 2.046 30 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 30 L C 2.594 179.353 176.870 -0.184 0.000 1.077 30 L CA 1.273 55.821 54.840 -0.486 0.000 0.747 30 L CB -0.677 40.967 42.059 -0.692 0.000 0.896 30 L HN 0.220 nan 8.230 nan 0.000 0.432 31 G N -0.474 108.253 108.800 -0.122 0.000 2.408 31 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 31 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 31 G C 1.787 176.685 174.900 -0.004 0.000 1.150 31 G CA 0.742 45.810 45.100 -0.053 0.000 0.776 31 G HN 0.454 nan 8.290 nan 0.000 0.542 32 A N 0.225 123.063 122.820 0.031 0.000 1.933 32 A HA -0.008 4.310 4.320 -0.003 0.000 0.218 32 A C 2.504 180.118 177.584 0.050 0.000 1.175 32 A CA 2.391 54.459 52.037 0.052 0.000 0.628 32 A CB -0.850 18.200 19.000 0.083 0.000 0.814 32 A HN 0.284 nan 8.150 nan 0.000 0.444 33 T N -0.632 113.972 114.554 0.083 0.000 2.821 33 T HA -0.075 4.274 4.350 -0.003 0.000 0.267 33 T C 1.830 176.563 174.700 0.055 0.000 1.046 33 T CA 1.506 63.659 62.100 0.089 0.000 1.139 33 T CB -0.236 68.766 68.868 0.223 0.000 0.871 33 T HN 0.152 nan 8.240 nan 0.000 0.454 34 V N 1.226 121.161 119.914 0.034 0.000 2.453 34 V HA -0.045 4.074 4.120 -0.003 0.000 0.247 34 V C 2.295 178.399 176.094 0.016 0.000 1.048 34 V CA 1.105 63.417 62.300 0.020 0.000 1.049 34 V CB -0.513 31.308 31.823 -0.004 0.000 0.672 34 V HN 0.490 nan 8.190 nan 0.000 0.457 35 I N -0.073 120.502 120.570 0.009 0.000 2.179 35 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 35 I C 2.589 178.714 176.117 0.013 0.000 1.088 35 I CA 1.609 62.912 61.300 0.005 0.000 1.357 35 I CB -0.528 37.471 38.000 -0.000 0.000 1.051 35 I HN 0.235 nan 8.210 nan 0.000 0.409 36 S N 0.753 116.463 115.700 0.017 0.000 2.383 36 S HA -0.207 4.261 4.470 -0.003 0.000 0.229 36 S C 2.205 176.816 174.600 0.019 0.000 1.030 36 S CA 1.492 59.702 58.200 0.015 0.000 1.002 36 S CB -0.365 62.842 63.200 0.012 0.000 0.829 36 S HN 0.568 nan 8.310 nan 0.000 0.467 37 A N 1.224 124.059 122.820 0.026 0.000 1.897 37 A HA -0.016 4.303 4.320 -0.003 0.000 0.215 37 A C 2.419 180.029 177.584 0.042 0.000 1.181 37 A CA 1.502 53.559 52.037 0.033 0.000 0.620 37 A CB -0.892 18.130 19.000 0.037 0.000 0.821 37 A HN 0.536 nan 8.150 nan 0.000 0.443 38 V N -2.699 117.240 119.914 0.041 0.000 2.667 38 V HA -0.115 4.003 4.120 -0.003 0.000 0.252 38 V C 2.106 178.221 176.094 0.035 0.000 1.065 38 V CA 1.428 63.756 62.300 0.047 0.000 1.083 38 V CB -0.873 30.973 31.823 0.038 0.000 0.692 38 V HN 0.239 nan 8.190 nan 0.000 0.468 39 L N 0.698 121.936 121.223 0.024 0.000 2.005 39 L HA -0.012 4.326 4.340 -0.003 0.000 0.207 39 L C 2.724 179.607 176.870 0.022 0.000 1.072 39 L CA 2.030 56.882 54.840 0.018 0.000 0.744 39 L CB -1.474 40.592 42.059 0.013 0.000 0.895 39 L HN 0.411 nan 8.230 nan 0.000 0.433 40 E N -0.701 119.513 120.200 0.023 0.000 2.085 40 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 40 E C 2.290 178.909 176.600 0.031 0.000 0.994 40 E CA 1.321 57.735 56.400 0.023 0.000 0.801 40 E CB -0.028 29.685 29.700 0.021 0.000 0.743 40 E HN 0.365 nan 8.360 nan 0.000 0.453 41 R N -0.246 120.280 120.500 0.043 0.000 2.148 41 R HA 0.010 4.348 4.340 -0.003 0.000 0.223 41 R C 1.995 178.326 176.300 0.050 0.000 1.088 41 R CA 0.956 57.091 56.100 0.059 0.000 0.985 41 R CB 0.034 30.391 30.300 0.094 0.000 0.880 41 R HN 0.065 nan 8.270 nan 0.000 0.451 42 A N 0.024 122.867 122.820 0.039 0.000 2.178 42 A HA 0.229 4.547 4.320 -0.003 0.000 0.211 42 A C 1.371 178.968 177.584 0.021 0.000 1.157 42 A CA 0.613 52.666 52.037 0.027 0.000 0.780 42 A CB -0.009 19.003 19.000 0.021 0.000 0.828 42 A HN 0.382 nan 8.150 nan 0.000 0.476 43 G N -0.906 107.906 108.800 0.021 0.000 2.221 43 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.265 43 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.265 43 G C -0.000 174.908 174.900 0.013 0.000 1.041 43 G CA 0.324 45.434 45.100 0.016 0.000 0.807 43 G HN 0.820 nan 8.290 nan 0.000 0.502 44 V N 0.259 120.180 119.914 0.013 0.000 2.483 44 V HA 0.807 4.925 4.120 -0.003 0.000 0.295 44 V C 0.794 176.894 176.094 0.009 0.000 1.035 44 V CA -0.343 61.963 62.300 0.010 0.000 0.896 44 V CB 1.649 33.477 31.823 0.009 0.000 0.986 44 V HN 1.042 nan 8.190 nan 0.000 0.447 45 A N 3.437 126.262 122.820 0.008 0.000 2.302 45 A HA 0.712 5.030 4.320 -0.003 0.000 0.285 45 A C 1.429 179.016 177.584 0.006 0.000 1.105 45 A CA 0.244 52.285 52.037 0.007 0.000 0.816 45 A CB 0.855 19.859 19.000 0.006 0.000 1.067 45 A HN 1.299 nan 8.150 nan 0.000 0.489 46 A N 1.785 124.609 122.820 0.006 0.000 1.978 46 A HA 0.026 4.344 4.320 -0.003 0.000 0.220 46 A C 2.157 179.744 177.584 0.005 0.000 1.170 46 A CA 2.256 54.296 52.037 0.005 0.000 0.636 46 A CB -1.207 17.797 19.000 0.006 0.000 0.810 46 A HN 1.523 nan 8.150 nan 0.000 0.448 47 G N -0.508 108.295 108.800 0.006 0.000 2.479 47 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.220 47 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.220 47 G C 1.284 176.188 174.900 0.007 0.000 1.115 47 G CA 0.972 46.075 45.100 0.006 0.000 0.757 47 G HN 0.719 nan 8.290 nan 0.000 0.560 48 E N -0.450 119.754 120.200 0.006 0.000 2.442 48 E HA 0.111 4.459 4.350 -0.003 0.000 0.195 48 E C 0.265 176.869 176.600 0.007 0.000 1.030 48 E CA -0.378 56.026 56.400 0.007 0.000 0.869 48 E CB 0.540 30.244 29.700 0.006 0.000 0.857 48 E HN 0.205 nan 8.360 nan 0.000 0.505 49 V N 2.325 122.243 119.914 0.006 0.000 2.555 49 V HA -0.031 4.087 4.120 -0.003 0.000 0.286 49 V C 0.772 176.872 176.094 0.010 0.000 1.044 49 V CA 0.372 62.675 62.300 0.005 0.000 1.026 49 V CB 1.118 32.942 31.823 0.001 0.000 0.981 49 V HN 0.187 nan 8.190 nan 0.000 0.480 50 N N 2.746 121.453 118.700 0.013 0.000 2.368 50 N HA 0.098 4.836 4.740 -0.003 0.000 0.178 50 N C 0.350 175.880 175.510 0.034 0.000 1.021 50 N CA 0.274 53.338 53.050 0.023 0.000 0.875 50 N CB 0.544 39.046 38.487 0.026 0.000 1.020 50 N HN 0.800 nan 8.380 nan 0.000 0.433 51 E N 0.055 120.272 120.200 0.028 0.000 2.372 51 E HA 0.378 4.726 4.350 -0.003 0.000 0.279 51 E C -1.864 174.722 176.600 -0.024 0.000 0.946 51 E CA -0.558 55.865 56.400 0.037 0.000 0.769 51 E CB 2.092 31.855 29.700 0.106 0.000 1.230 51 E HN -0.266 nan 8.360 nan 0.000 0.442 52 V N 4.902 124.781 119.914 -0.058 0.000 2.417 52 V HA 0.487 4.605 4.120 -0.003 0.000 0.291 52 V C -0.298 175.613 176.094 -0.305 0.000 1.024 52 V CA -0.519 61.701 62.300 -0.133 0.000 0.861 52 V CB 1.390 33.160 31.823 -0.089 0.000 0.985 52 V HN 0.560 nan 8.190 nan 0.000 0.436 53 I N 6.330 126.653 120.570 -0.411 0.000 2.439 53 I HA 0.465 4.633 4.170 -0.003 0.000 0.283 53 I C -0.934 174.906 176.117 -0.462 0.000 1.023 53 I CA -0.280 60.571 61.300 -0.749 0.000 1.100 53 I CB 1.563 39.031 38.000 -0.886 0.000 1.238 53 I HN 0.336 nan 8.210 nan 0.000 0.445 54 L N 5.702 126.696 121.223 -0.380 0.000 2.343 54 L HA 0.544 4.883 4.340 -0.003 0.000 0.278 54 L C 0.738 177.499 176.870 -0.182 0.000 0.996 54 L CA -0.638 54.069 54.840 -0.221 0.000 0.831 54 L CB 1.843 43.816 42.059 -0.143 0.000 1.232 54 L HN 0.647 nan 8.230 nan 0.000 0.413 55 G N 2.347 111.055 108.800 -0.153 0.000 2.353 55 G HA2 0.280 4.239 3.960 -0.003 0.000 0.239 55 G HA3 0.280 4.239 3.960 -0.003 0.000 0.239 55 G C -0.610 174.247 174.900 -0.071 0.000 1.295 55 G CA 0.121 45.164 45.100 -0.095 0.000 0.884 55 G HN 0.654 nan 8.290 nan 0.000 0.537 56 Q N 1.514 121.286 119.800 -0.047 0.000 2.364 56 Q HA 0.244 4.582 4.340 -0.003 0.000 0.251 56 Q C -0.364 175.622 176.000 -0.022 0.000 0.927 56 Q CA -0.715 55.066 55.803 -0.038 0.000 0.924 56 Q CB 1.761 30.482 28.738 -0.028 0.000 1.419 56 Q HN 0.307 nan 8.270 nan 0.000 0.427 57 V N 4.024 123.919 119.914 -0.031 0.000 2.992 57 V HA 0.098 4.216 4.120 -0.003 0.000 0.250 57 V C 0.601 176.686 176.094 -0.015 0.000 1.090 57 V CA 0.731 63.018 62.300 -0.022 0.000 1.101 57 V CB 0.263 32.065 31.823 -0.035 0.000 0.743 57 V HN 0.660 nan 8.190 nan 0.000 0.468 58 L N 2.163 123.376 121.223 -0.017 0.000 2.679 58 L HA 0.321 4.659 4.340 -0.003 0.000 0.238 58 L C -1.671 175.200 176.870 0.002 0.000 1.330 58 L CA -0.744 54.091 54.840 -0.008 0.000 0.935 58 L CB 1.166 43.219 42.059 -0.010 0.000 1.243 58 L HN 0.136 nan 8.230 nan 0.000 0.484 59 P HA 0.027 nan 4.420 nan 0.000 0.245 59 P C 0.721 178.034 177.300 0.023 0.000 1.206 59 P CA 0.138 63.248 63.100 0.017 0.000 0.781 59 P CB 0.392 32.102 31.700 0.017 0.000 0.994 60 A N 0.669 123.501 122.820 0.020 0.000 2.567 60 A HA 0.388 4.706 4.320 -0.003 0.000 0.240 60 A C 1.593 179.195 177.584 0.031 0.000 1.053 60 A CA 0.866 52.918 52.037 0.025 0.000 0.755 60 A CB -1.182 17.832 19.000 0.024 0.000 0.978 60 A HN 0.379 nan 8.150 nan 0.000 0.507 61 G N 1.486 110.305 108.800 0.032 0.000 2.199 61 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.254 61 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.254 61 G C 0.718 175.641 174.900 0.038 0.000 0.982 61 G CA 0.841 45.962 45.100 0.036 0.000 0.632 61 G HN 0.928 nan 8.290 nan 0.000 0.529 62 E N 0.509 120.733 120.200 0.040 0.000 2.502 62 E HA 0.419 4.767 4.350 -0.003 0.000 0.194 62 E C 1.457 178.075 176.600 0.031 0.000 1.062 62 E CA 1.068 57.501 56.400 0.056 0.000 0.867 62 E CB -0.202 29.544 29.700 0.076 0.000 0.888 62 E HN 1.753 nan 8.360 nan 0.000 0.510 63 G N 0.789 109.599 108.800 0.016 0.000 2.757 63 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.638 63 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.638 63 G C -0.790 174.102 174.900 -0.013 0.000 1.344 63 G CA -0.474 44.625 45.100 -0.003 0.000 0.855 63 G HN 0.278 nan 8.290 nan 0.000 0.537 64 Q N 0.313 120.103 119.800 -0.018 0.000 2.269 64 Q HA 0.136 4.474 4.340 -0.003 0.000 0.300 64 Q C 1.091 177.076 176.000 -0.024 0.000 1.070 64 Q CA 0.872 56.666 55.803 -0.015 0.000 0.957 64 Q CB 0.122 28.851 28.738 -0.015 0.000 1.131 64 Q HN 0.959 nan 8.270 nan 0.000 0.377 65 N N 3.687 122.385 118.700 -0.003 0.000 2.637 65 N HA -0.172 4.566 4.740 -0.003 0.000 0.287 65 N C -2.329 173.169 175.510 -0.021 0.000 1.130 65 N CA 0.026 53.081 53.050 0.008 0.000 0.764 65 N CB -0.086 38.416 38.487 0.025 0.000 0.935 65 N HN 0.396 nan 8.380 nan 0.000 0.558 66 P HA -0.166 nan 4.420 nan 0.000 0.217 66 P C 1.164 178.451 177.300 -0.022 0.000 1.148 66 P CA 2.108 65.185 63.100 -0.038 0.000 0.828 66 P CB -0.031 31.685 31.700 0.026 0.000 0.783 67 A N -0.148 122.664 122.820 -0.013 0.000 1.908 67 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 67 A C 2.410 179.979 177.584 -0.024 0.000 1.181 67 A CA 2.144 54.165 52.037 -0.027 0.000 0.627 67 A CB -1.137 17.832 19.000 -0.051 0.000 0.818 67 A HN 0.035 nan 8.150 nan 0.000 0.445 68 R N -0.007 120.484 120.500 -0.014 0.000 2.096 68 R HA -0.124 4.214 4.340 -0.003 0.000 0.235 68 R C 2.238 178.510 176.300 -0.046 0.000 1.127 68 R CA 2.026 58.116 56.100 -0.017 0.000 0.968 68 R CB -0.574 29.725 30.300 -0.002 0.000 0.861 68 R HN 0.712 nan 8.270 nan 0.000 0.440 69 Q N -0.602 119.137 119.800 -0.102 0.000 2.096 69 Q HA -0.136 4.202 4.340 -0.003 0.000 0.204 69 Q C 2.134 178.094 176.000 -0.067 0.000 0.982 69 Q CA 1.787 57.475 55.803 -0.191 0.000 0.850 69 Q CB -0.261 28.160 28.738 -0.529 0.000 0.901 69 Q HN 0.475 nan 8.270 nan 0.000 0.422 70 A N 1.226 124.054 122.820 0.014 0.000 1.877 70 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 70 A C 2.334 179.940 177.584 0.036 0.000 1.186 70 A CA 1.625 53.712 52.037 0.084 0.000 0.620 70 A CB -0.873 18.164 19.000 0.063 0.000 0.822 70 A HN 0.402 nan 8.150 nan 0.000 0.443 71 A N -0.590 122.234 122.820 0.007 0.000 1.865 71 A HA -0.172 4.147 4.320 -0.003 0.000 0.217 71 A C 2.228 179.816 177.584 0.007 0.000 1.191 71 A CA 2.149 54.187 52.037 0.001 0.000 0.623 71 A CB -0.555 18.441 19.000 -0.006 0.000 0.826 71 A HN 0.437 nan 8.150 nan 0.000 0.444 72 M N -0.555 119.046 119.600 0.002 0.000 2.080 72 M HA -0.157 4.322 4.480 -0.003 0.000 0.260 72 M C 2.156 178.464 176.300 0.014 0.000 1.068 72 M CA 2.111 57.412 55.300 0.003 0.000 1.109 72 M CB -1.151 31.443 32.600 -0.010 0.000 1.342 72 M HN 0.558 nan 8.290 nan 0.000 0.405 73 K N 0.189 120.607 120.400 0.030 0.000 2.147 73 K HA -0.053 4.265 4.320 -0.003 0.000 0.205 73 K C 1.691 178.312 176.600 0.035 0.000 1.049 73 K CA 1.326 57.642 56.287 0.048 0.000 0.936 73 K CB -0.008 32.555 32.500 0.104 0.000 0.722 73 K HN 0.268 nan 8.250 nan 0.000 0.446 74 A N -0.057 122.781 122.820 0.031 0.000 2.235 74 A HA 0.172 4.490 4.320 -0.003 0.000 0.208 74 A C 1.308 178.899 177.584 0.012 0.000 1.172 74 A CA 0.862 52.911 52.037 0.020 0.000 0.786 74 A CB -0.411 18.600 19.000 0.018 0.000 0.804 74 A HN 0.550 nan 8.150 nan 0.000 0.479 75 G N -1.624 107.183 108.800 0.011 0.000 2.157 75 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.248 75 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.248 75 G C 0.191 175.095 174.900 0.006 0.000 0.979 75 G CA 0.057 45.162 45.100 0.008 0.000 0.650 75 G HN 0.746 nan 8.290 nan 0.000 0.529 76 V N 3.233 123.150 119.914 0.006 0.000 2.585 76 V HA 0.320 4.438 4.120 -0.003 0.000 0.296 76 V C -0.648 175.450 176.094 0.006 0.000 1.035 76 V CA -0.615 61.688 62.300 0.005 0.000 1.084 76 V CB 0.927 32.752 31.823 0.003 0.000 0.953 76 V HN 0.321 nan 8.190 nan 0.000 0.483 77 P HA 0.035 nan 4.420 nan 0.000 0.269 77 P C 0.510 177.815 177.300 0.008 0.000 1.215 77 P CA -0.276 62.828 63.100 0.007 0.000 0.780 77 P CB 0.515 32.219 31.700 0.007 0.000 0.898 78 Q N 0.941 120.745 119.800 0.007 0.000 2.291 78 Q HA -0.202 4.137 4.340 -0.003 0.000 0.206 78 Q C 0.656 176.662 176.000 0.010 0.000 0.976 78 Q CA 1.699 57.506 55.803 0.007 0.000 0.875 78 Q CB -0.420 28.320 28.738 0.004 0.000 0.927 78 Q HN 0.382 nan 8.270 nan 0.000 0.450 79 E N 1.158 121.364 120.200 0.010 0.000 2.427 79 E HA 0.161 4.509 4.350 -0.003 0.000 0.196 79 E C 0.394 177.005 176.600 0.017 0.000 1.028 79 E CA 0.639 57.046 56.400 0.012 0.000 0.864 79 E CB 0.177 29.883 29.700 0.010 0.000 0.813 79 E HN 0.522 nan 8.360 nan 0.000 0.514 80 A N 0.639 123.471 122.820 0.019 0.000 2.280 80 A HA 0.525 4.843 4.320 -0.003 0.000 0.268 80 A C 0.614 178.221 177.584 0.038 0.000 1.111 80 A CA -0.123 51.930 52.037 0.027 0.000 0.814 80 A CB 0.293 19.306 19.000 0.022 0.000 1.093 80 A HN 0.182 nan 8.150 nan 0.000 0.498 81 T N -2.874 111.716 114.554 0.060 0.000 2.910 81 T HA 0.832 5.180 4.350 -0.003 0.000 0.287 81 T C -0.477 174.292 174.700 0.114 0.000 1.050 81 T CA -0.154 62.000 62.100 0.091 0.000 1.011 81 T CB 1.741 70.678 68.868 0.116 0.000 1.195 81 T HN 2.078 nan 8.240 nan 0.000 0.540 82 A N 1.014 123.930 122.820 0.160 0.000 2.566 82 A HA 0.735 5.053 4.320 -0.003 0.000 0.297 82 A C -1.645 176.092 177.584 0.255 0.000 1.059 82 A CA -1.075 51.030 52.037 0.113 0.000 0.691 82 A CB 1.273 20.293 19.000 0.033 0.000 1.282 82 A HN 1.133 nan 8.150 nan 0.000 0.401 83 W N 1.064 122.352 121.300 -0.020 0.000 3.074 83 W HA 0.751 5.411 4.660 0.000 0.000 0.332 83 W C -0.343 176.163 176.519 -0.021 0.000 1.253 83 W CA -0.862 56.471 57.345 -0.020 0.000 1.180 83 W CB 1.001 30.449 29.460 -0.020 0.000 1.445 83 W HN 1.255 nan 8.180 nan 0.000 0.573 84 G N 1.272 110.212 108.800 0.233 0.000 2.441 84 G HA2 0.803 4.761 3.960 -0.003 0.000 0.334 84 G HA3 0.803 4.761 3.960 -0.003 0.000 0.334 84 G C -1.196 173.822 174.900 0.197 0.000 1.161 84 G CA -0.988 44.161 45.100 0.082 0.000 0.935 84 G HN 0.602 nan 8.290 nan 0.000 0.488 85 M N -0.288 119.356 119.600 0.072 0.000 2.569 85 M HA 0.668 5.146 4.480 -0.003 0.000 0.279 85 M C -1.500 174.831 176.300 0.052 0.000 1.253 85 M CA -1.299 54.076 55.300 0.126 0.000 0.867 85 M CB 2.275 34.997 32.600 0.204 0.000 1.727 85 M HN 0.347 nan 8.290 nan 0.000 0.467 86 N N 0.877 119.617 118.700 0.067 0.000 2.571 86 N HA 0.328 5.066 4.740 -0.003 0.000 0.286 86 N C -1.884 173.656 175.510 0.050 0.000 1.138 86 N CA -0.067 53.007 53.050 0.041 0.000 0.859 86 N CB 1.656 40.164 38.487 0.035 0.000 1.414 86 N HN 0.934 nan 8.380 nan 0.000 0.529 87 Q N 5.203 125.029 119.800 0.044 0.000 2.217 87 Q HA 0.383 4.722 4.340 -0.003 0.000 0.340 87 Q C -0.395 175.636 176.000 0.051 0.000 0.893 87 Q CA -0.353 55.486 55.803 0.059 0.000 1.142 87 Q CB -0.027 28.756 28.738 0.074 0.000 1.288 87 Q HN 0.749 nan 8.270 nan 0.000 0.426 91 S N 0.856 116.565 115.700 0.014 0.000 2.359 91 S HA -0.055 4.413 4.470 -0.003 0.000 0.224 91 S C 2.419 176.994 174.600 -0.042 0.000 1.035 91 S CA 1.843 60.035 58.200 -0.012 0.000 1.018 91 S CB -0.390 62.795 63.200 -0.024 0.000 0.876 91 S HN 0.652 nan 8.310 nan 0.000 0.448 92 G N 0.755 109.532 108.800 -0.039 0.000 2.448 92 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.218 92 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.218 92 G C 1.338 176.209 174.900 -0.048 0.000 1.135 92 G CA 0.396 45.464 45.100 -0.054 0.000 0.784 92 G HN 0.378 nan 8.290 nan 0.000 0.543 93 L N 0.311 121.522 121.223 -0.020 0.000 2.095 93 L HA 0.288 4.626 4.340 -0.003 0.000 0.204 93 L C 2.679 179.512 176.870 -0.062 0.000 1.080 93 L CA 1.336 56.167 54.840 -0.015 0.000 0.759 93 L CB -0.446 41.635 42.059 0.037 0.000 0.914 93 L HN 0.146 nan 8.230 nan 0.000 0.439 94 R N 0.322 120.789 120.500 -0.055 0.000 2.091 94 R HA -0.105 4.233 4.340 -0.003 0.000 0.238 94 R C 2.140 178.320 176.300 -0.200 0.000 1.136 94 R CA 1.715 57.740 56.100 -0.125 0.000 0.959 94 R CB -0.937 29.337 30.300 -0.043 0.000 0.856 94 R HN 0.439 nan 8.270 nan 0.000 0.437 95 A N -0.296 122.426 122.820 -0.163 0.000 1.940 95 A HA -0.137 4.182 4.320 -0.003 0.000 0.219 95 A C 2.329 179.778 177.584 -0.225 0.000 1.176 95 A CA 1.878 53.780 52.037 -0.225 0.000 0.631 95 A CB -0.746 18.112 19.000 -0.236 0.000 0.814 95 A HN 0.199 nan 8.150 nan 0.000 0.446 96 V N -0.331 119.474 119.914 -0.182 0.000 2.343 96 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 96 V C 3.029 178.989 176.094 -0.223 0.000 1.051 96 V CA 1.990 64.191 62.300 -0.164 0.000 1.036 96 V CB -1.213 30.549 31.823 -0.103 0.000 0.654 96 V HN 0.630 nan 8.190 nan 0.000 0.451 97 A N -0.365 122.246 122.820 -0.348 0.000 1.930 97 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 97 A C 2.197 179.477 177.584 -0.507 0.000 1.175 97 A CA 1.519 53.189 52.037 -0.611 0.000 0.627 97 A CB -0.502 17.674 19.000 -1.373 0.000 0.815 97 A HN 0.499 nan 8.150 nan 0.000 0.443 98 L N -0.575 120.418 121.223 -0.382 0.000 2.083 98 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 98 L C 2.786 179.607 176.870 -0.082 0.000 1.083 98 L CA 1.014 55.751 54.840 -0.172 0.000 0.752 98 L CB -0.694 41.337 42.059 -0.047 0.000 0.899 98 L HN 0.491 nan 8.230 nan 0.000 0.433 99 G N -0.453 108.269 108.800 -0.131 0.000 2.421 99 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.216 99 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.216 99 G C 1.601 176.464 174.900 -0.063 0.000 1.171 99 G CA 0.683 45.731 45.100 -0.087 0.000 0.775 99 G HN 0.178 nan 8.290 nan 0.000 0.543 100 M N 0.603 120.144 119.600 -0.097 0.000 2.082 100 M HA -0.149 4.329 4.480 -0.003 0.000 0.258 100 M C 2.530 178.810 176.300 -0.032 0.000 1.069 100 M CA 1.876 57.137 55.300 -0.066 0.000 1.102 100 M CB -0.812 31.734 32.600 -0.090 0.000 1.336 100 M HN 0.357 nan 8.290 nan 0.000 0.404 101 Q N -0.253 119.519 119.800 -0.045 0.000 2.135 101 Q HA -0.217 4.121 4.340 -0.003 0.000 0.204 101 Q C 2.015 178.029 176.000 0.023 0.000 0.981 101 Q CA 1.608 57.412 55.803 0.002 0.000 0.856 101 Q CB -0.203 28.538 28.738 0.005 0.000 0.902 101 Q HN 0.599 nan 8.270 nan 0.000 0.425 102 Q N 0.365 120.183 119.800 0.030 0.000 2.084 102 Q HA -0.130 4.209 4.340 -0.003 0.000 0.202 102 Q C 2.104 178.122 176.000 0.029 0.000 0.978 102 Q CA 1.243 57.073 55.803 0.045 0.000 0.844 102 Q CB -0.268 28.512 28.738 0.071 0.000 0.898 102 Q HN 0.497 nan 8.270 nan 0.000 0.426 103 I N 0.721 121.302 120.570 0.018 0.000 2.252 103 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 103 I C 2.360 178.487 176.117 0.018 0.000 1.102 103 I CA 1.007 62.316 61.300 0.015 0.000 1.385 103 I CB -0.466 37.538 38.000 0.007 0.000 1.064 103 I HN 0.055 nan 8.210 nan 0.000 0.414 104 A N 0.652 123.484 122.820 0.020 0.000 1.972 104 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 104 A C 2.265 179.865 177.584 0.026 0.000 1.169 104 A CA 2.215 54.268 52.037 0.026 0.000 0.635 104 A CB -1.065 17.957 19.000 0.037 0.000 0.810 104 A HN 0.523 nan 8.150 nan 0.000 0.446 105 T N -4.420 110.150 114.554 0.027 0.000 3.144 105 T HA 0.416 4.765 4.350 -0.003 0.000 0.249 105 T C 1.240 175.952 174.700 0.019 0.000 1.089 105 T CA 0.966 63.080 62.100 0.024 0.000 0.989 105 T CB -0.071 68.812 68.868 0.026 0.000 0.992 105 T HN 1.677 nan 8.240 nan 0.000 0.540 106 G N 1.619 110.431 108.800 0.019 0.000 2.153 106 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.252 106 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.252 106 G C 0.476 175.385 174.900 0.016 0.000 0.994 106 G CA 0.303 45.413 45.100 0.016 0.000 0.698 106 G HN 0.557 nan 8.290 nan 0.000 0.521 107 D N 0.106 120.518 120.400 0.020 0.000 2.333 107 D HA 0.424 5.062 4.640 -0.003 0.000 0.208 107 D C 1.320 177.636 176.300 0.026 0.000 0.984 107 D CA 1.387 55.400 54.000 0.022 0.000 0.873 107 D CB 0.489 41.304 40.800 0.024 0.000 0.935 107 D HN 0.965 nan 8.370 nan 0.000 0.521 108 A N -0.723 122.113 122.820 0.026 0.000 2.606 108 A HA 0.529 4.847 4.320 -0.003 0.000 0.293 108 A C 0.329 177.924 177.584 0.018 0.000 1.082 108 A CA -0.436 51.616 52.037 0.026 0.000 0.685 108 A CB 1.599 20.621 19.000 0.036 0.000 1.284 108 A HN -0.124 nan 8.150 nan 0.000 0.408 109 S N -0.317 115.392 115.700 0.015 0.000 2.502 109 S HA 0.381 4.849 4.470 -0.003 0.000 0.228 109 S C 0.310 174.914 174.600 0.007 0.000 1.061 109 S CA 0.574 58.780 58.200 0.011 0.000 0.935 109 S CB 0.033 63.239 63.200 0.010 0.000 0.809 109 S HN 0.547 nan 8.310 nan 0.000 0.510 110 I N 2.521 123.095 120.570 0.007 0.000 2.478 110 I HA 0.420 4.588 4.170 -0.003 0.000 0.287 110 I C -1.429 174.687 176.117 -0.002 0.000 1.042 110 I CA -0.423 60.877 61.300 0.002 0.000 1.067 110 I CB 1.902 39.904 38.000 0.003 0.000 1.233 110 I HN 0.047 nan 8.210 nan 0.000 0.431 111 I N 6.339 126.901 120.570 -0.012 0.000 2.569 111 I HA 0.424 4.593 4.170 -0.003 0.000 0.296 111 I C -0.202 175.891 176.117 -0.040 0.000 1.028 111 I CA -0.873 60.411 61.300 -0.026 0.000 1.082 111 I CB 2.446 40.426 38.000 -0.033 0.000 1.264 111 I HN 0.130 nan 8.210 nan 0.000 0.429 112 V N 4.938 124.820 119.914 -0.053 0.000 2.370 112 V HA 0.735 4.853 4.120 -0.003 0.000 0.283 112 V C 0.292 176.322 176.094 -0.106 0.000 1.023 112 V CA -0.464 61.799 62.300 -0.061 0.000 0.857 112 V CB 1.335 33.130 31.823 -0.046 0.000 0.985 112 V HN 0.884 nan 8.190 nan 0.000 0.443 113 A N 3.587 126.343 122.820 -0.108 0.000 2.401 113 A HA 1.052 5.370 4.320 -0.003 0.000 0.310 113 A C 0.257 177.770 177.584 -0.118 0.000 1.075 113 A CA 0.160 52.107 52.037 -0.151 0.000 0.746 113 A CB 2.084 20.987 19.000 -0.161 0.000 1.277 113 A HN 1.319 nan 8.150 nan 0.000 0.425 114 G N -0.380 108.337 108.800 -0.138 0.000 2.593 114 G HA2 0.638 4.596 3.960 -0.003 0.000 0.103 114 G HA3 0.638 4.596 3.960 -0.003 0.000 0.103 114 G C -0.168 174.667 174.900 -0.109 0.000 1.103 114 G CA 0.533 45.572 45.100 -0.101 0.000 1.109 114 G HN 1.965 nan 8.290 nan 0.000 0.516 115 G N -0.594 108.155 108.800 -0.085 0.000 2.684 115 G HA2 0.773 4.731 3.960 -0.003 0.000 0.290 115 G HA3 0.773 4.731 3.960 -0.003 0.000 0.290 115 G C -0.760 174.091 174.900 -0.082 0.000 1.425 115 G CA 0.061 45.109 45.100 -0.087 0.000 0.822 115 G HN 1.531 nan 8.290 nan 0.000 0.482 116 M N -0.593 118.957 119.600 -0.084 0.000 2.465 116 M HA 0.911 5.389 4.480 -0.003 0.000 0.284 116 M C -1.828 174.421 176.300 -0.086 0.000 1.212 116 M CA -0.931 54.314 55.300 -0.092 0.000 0.910 116 M CB 2.749 35.294 32.600 -0.092 0.000 1.725 116 M HN 0.500 nan 8.290 nan 0.000 0.477 117 E N 0.679 120.821 120.200 -0.098 0.000 2.354 117 E HA 0.497 4.845 4.350 -0.003 0.000 0.283 117 E C -2.013 174.543 176.600 -0.074 0.000 0.938 117 E CA -0.183 56.169 56.400 -0.080 0.000 0.777 117 E CB 2.574 32.221 29.700 -0.088 0.000 1.222 117 E HN 0.726 nan 8.360 nan 0.000 0.423 118 S N 4.770 120.441 115.700 -0.048 0.000 2.622 118 S HA 0.308 4.776 4.470 -0.003 0.000 0.283 118 S C 0.647 175.264 174.600 0.028 0.000 1.197 118 S CA -0.370 57.820 58.200 -0.017 0.000 1.146 118 S CB 0.198 63.375 63.200 -0.037 0.000 1.007 118 S HN 0.709 nan 8.310 nan 0.000 0.478 119 M N 2.247 121.887 119.600 0.067 0.000 2.175 119 M HA -0.049 4.429 4.480 -0.003 0.000 0.264 119 M C 2.231 178.691 176.300 0.267 0.000 1.063 119 M CA 1.198 56.579 55.300 0.135 0.000 1.119 119 M CB -0.355 32.307 32.600 0.104 0.000 1.377 119 M HN 0.564 nan 8.290 nan 0.000 0.415 120 S N 0.568 116.395 115.700 0.211 0.000 2.370 120 S HA -0.073 4.395 4.470 -0.003 0.000 0.226 120 S C 1.759 176.363 174.600 0.007 0.000 1.033 120 S CA 1.239 59.447 58.200 0.013 0.000 1.011 120 S CB -0.219 62.924 63.200 -0.095 0.000 0.852 120 S HN 0.491 nan 8.310 nan 0.000 0.457 121 M N 1.079 120.694 119.600 0.026 0.000 2.618 121 M HA 0.202 4.680 4.480 -0.003 0.000 0.240 121 M C 0.722 177.046 176.300 0.039 0.000 1.123 121 M CA -0.063 55.250 55.300 0.021 0.000 1.060 121 M CB -0.687 31.917 32.600 0.008 0.000 1.535 121 M HN 0.158 nan 8.290 nan 0.000 0.507 122 A N 3.286 126.138 122.820 0.054 0.000 2.520 122 A HA 0.334 4.652 4.320 -0.003 0.000 0.245 122 A C -2.013 175.591 177.584 0.033 0.000 1.072 122 A CA -0.875 51.185 52.037 0.038 0.000 0.761 122 A CB -0.539 18.480 19.000 0.033 0.000 1.004 122 A HN 0.142 nan 8.150 nan 0.000 0.499 123 P HA 0.402 nan 4.420 nan 0.000 0.281 123 P C -0.803 176.507 177.300 0.017 0.000 1.281 123 P CA -0.330 62.812 63.100 0.070 0.000 0.811 123 P CB 0.670 32.414 31.700 0.074 0.000 1.154 124 H N -1.401 117.704 119.070 0.057 0.000 2.483 124 H HA 0.522 5.077 4.556 -0.003 0.000 0.338 124 H C 0.167 175.536 175.328 0.068 0.000 1.152 124 H CA 0.079 56.165 56.048 0.064 0.000 1.264 124 H CB 0.649 30.447 29.762 0.059 0.000 1.510 124 H HN 0.645 nan 8.280 nan 0.000 0.530 125 C N 0.568 119.979 119.300 0.185 0.000 3.241 125 C HA 0.979 5.437 4.460 -0.003 0.000 0.312 125 C C -1.029 174.060 174.990 0.166 0.000 1.350 125 C CA -0.652 58.453 59.018 0.144 0.000 1.415 125 C CB 0.710 28.507 27.740 0.094 0.000 1.770 125 C HN 1.026 nan 8.230 nan 0.000 0.466 126 A N 0.828 123.737 122.820 0.149 0.000 2.540 126 A HA 0.651 4.969 4.320 -0.003 0.000 0.297 126 A C -1.117 176.504 177.584 0.063 0.000 1.056 126 A CA -0.204 51.922 52.037 0.148 0.000 0.700 126 A CB 0.747 19.893 19.000 0.244 0.000 1.280 126 A HN 1.405 nan 8.150 nan 0.000 0.398 127 H N 3.540 122.598 119.070 -0.021 0.000 2.944 127 H HA 0.421 4.976 4.556 -0.002 0.000 0.278 127 H C -0.605 174.651 175.328 -0.120 0.000 1.083 127 H CA 0.309 56.326 56.048 -0.052 0.000 1.479 127 H CB 0.635 30.376 29.762 -0.036 0.000 1.486 127 H HN 0.570 nan 8.280 nan 0.000 0.493 128 L N 4.868 125.756 121.223 -0.559 0.000 2.966 128 L HA 0.195 4.533 4.340 -0.003 0.000 0.262 128 L C 2.356 178.963 176.870 -0.439 0.000 1.165 128 L CA -0.123 54.436 54.840 -0.468 0.000 0.978 128 L CB 0.264 42.130 42.059 -0.323 0.000 1.337 128 L HN 0.521 nan 8.230 nan 0.000 0.563 129 R N 0.532 120.669 120.500 -0.606 0.000 2.096 129 R HA -0.076 4.263 4.340 -0.003 0.000 0.235 129 R C 2.226 178.409 176.300 -0.195 0.000 1.127 129 R CA 1.482 57.380 56.100 -0.337 0.000 0.968 129 R CB -0.340 29.800 30.300 -0.268 0.000 0.861 129 R HN 0.380 nan 8.270 nan 0.000 0.440 130 G N 0.163 108.858 108.800 -0.174 0.000 2.394 130 G HA2 0.169 4.128 3.960 -0.003 0.000 0.215 130 G HA3 0.169 4.128 3.960 -0.003 0.000 0.215 130 G C 0.547 175.396 174.900 -0.085 0.000 1.165 130 G CA 0.656 45.721 45.100 -0.058 0.000 0.784 130 G HN 0.633 nan 8.290 nan 0.000 0.535 131 G N -2.207 106.508 108.800 -0.142 0.000 2.479 131 G HA2 0.216 4.174 3.960 -0.003 0.000 0.686 131 G HA3 0.216 4.174 3.960 -0.003 0.000 0.686 131 G C -1.003 173.814 174.900 -0.137 0.000 1.295 131 G CA -0.409 44.608 45.100 -0.137 0.000 0.922 131 G HN 0.937 nan 8.290 nan 0.000 0.582 132 V N 0.789 120.629 119.914 -0.125 0.000 2.320 132 V HA 0.332 4.450 4.120 -0.003 0.000 0.268 132 V C 1.165 177.256 176.094 -0.005 0.000 1.021 132 V CA -0.279 61.976 62.300 -0.075 0.000 0.813 132 V CB 0.758 32.513 31.823 -0.112 0.000 1.054 132 V HN 0.846 nan 8.190 nan 0.000 0.444 133 K N 2.358 122.758 120.400 -0.001 0.000 2.147 133 K HA 0.113 4.432 4.320 -0.003 0.000 0.205 133 K C 0.577 177.194 176.600 0.027 0.000 1.049 133 K CA 1.407 57.700 56.287 0.010 0.000 0.936 133 K CB 0.208 32.712 32.500 0.007 0.000 0.722 133 K HN 0.598 nan 8.250 nan 0.000 0.446 134 M N -0.978 118.647 119.600 0.042 0.000 2.346 134 M HA 0.307 4.786 4.480 -0.003 0.000 0.287 134 M C -1.627 174.713 176.300 0.067 0.000 1.100 134 M CA -0.054 55.275 55.300 0.049 0.000 0.950 134 M CB 2.010 34.630 32.600 0.033 0.000 1.815 134 M HN 0.302 nan 8.290 nan 0.000 0.497 135 G N 2.823 111.667 108.800 0.073 0.000 2.663 135 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.686 135 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.686 135 G C -1.651 173.317 174.900 0.113 0.000 1.288 135 G CA -0.742 44.403 45.100 0.075 0.000 0.836 135 G HN 0.732 nan 8.290 nan 0.000 0.584 136 D N -0.082 120.358 120.400 0.067 0.000 2.372 136 D HA 0.595 5.233 4.640 -0.003 0.000 0.243 136 D C 0.579 176.947 176.300 0.112 0.000 1.121 136 D CA 0.914 54.924 54.000 0.016 0.000 0.898 136 D CB 0.568 41.348 40.800 -0.034 0.000 1.202 136 D HN 0.681 nan 8.370 nan 0.000 0.428 137 F N -1.970 117.990 119.950 0.018 0.000 2.620 137 F HA 0.575 5.100 4.527 -0.003 0.000 0.320 137 F C -0.351 175.467 175.800 0.029 0.000 1.069 137 F CA -1.352 56.663 58.000 0.025 0.000 0.953 137 F CB 1.254 40.269 39.000 0.026 0.000 1.322 137 F HN -0.138 nan 8.300 nan 0.000 0.479 138 K N 2.499 123.010 120.400 0.184 0.000 2.201 138 K HA 0.389 4.707 4.320 -0.003 0.000 0.278 138 K C -0.675 176.041 176.600 0.193 0.000 1.027 138 K CA -0.718 55.626 56.287 0.095 0.000 0.909 138 K CB 1.129 33.696 32.500 0.112 0.000 1.062 138 K HN 0.531 nan 8.250 nan 0.000 0.465 139 M N 4.226 123.877 119.600 0.084 0.000 2.120 139 M HA 0.255 4.733 4.480 -0.003 0.000 0.354 139 M C -0.285 176.144 176.300 0.216 0.000 1.287 139 M CA -0.518 54.883 55.300 0.168 0.000 1.103 139 M CB 0.535 33.187 32.600 0.086 0.000 1.623 139 M HN 0.350 nan 8.290 nan 0.000 0.471 140 I N 2.888 123.588 120.570 0.216 0.000 2.336 140 I HA 0.144 4.313 4.170 -0.003 0.000 0.292 140 I C 0.329 176.497 176.117 0.086 0.000 0.991 140 I CA -0.678 60.715 61.300 0.156 0.000 1.227 140 I CB 1.067 39.132 38.000 0.107 0.000 1.366 140 I HN 0.501 nan 8.210 nan 0.000 0.466 141 D N 4.932 125.322 120.400 -0.016 0.000 2.342 141 D HA -0.014 4.625 4.640 -0.003 0.000 0.260 141 D C 1.462 177.662 176.300 -0.167 0.000 1.278 141 D CA 0.135 53.921 54.000 -0.357 0.000 0.910 141 D CB 1.035 41.694 40.800 -0.235 0.000 1.079 141 D HN 0.708 nan 8.370 nan 0.000 0.496 142 T N 1.385 115.845 114.554 -0.157 0.000 2.833 142 T HA -0.233 4.115 4.350 -0.003 0.000 0.269 142 T C 2.012 176.686 174.700 -0.044 0.000 1.054 142 T CA 0.846 62.910 62.100 -0.061 0.000 1.135 142 T CB -0.208 68.642 68.868 -0.031 0.000 0.869 142 T HN 0.503 nan 8.240 nan 0.000 0.466 143 M N 0.685 120.253 119.600 -0.053 0.000 2.080 143 M HA -0.030 4.448 4.480 -0.003 0.000 0.260 143 M C 2.143 178.439 176.300 -0.008 0.000 1.068 143 M CA 1.849 57.136 55.300 -0.022 0.000 1.109 143 M CB -0.331 32.268 32.600 -0.000 0.000 1.342 143 M HN 0.307 nan 8.290 nan 0.000 0.405 144 I N 0.068 120.642 120.570 0.006 0.000 2.202 144 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 144 I C 2.463 178.610 176.117 0.049 0.000 1.091 144 I CA 1.155 62.493 61.300 0.065 0.000 1.368 144 I CB -0.516 37.539 38.000 0.091 0.000 1.058 144 I HN 0.275 nan 8.210 nan 0.000 0.410 145 K N 1.129 121.541 120.400 0.021 0.000 2.025 145 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 145 K C 1.436 178.030 176.600 -0.010 0.000 1.049 145 K CA 1.777 58.070 56.287 0.010 0.000 0.933 145 K CB -0.119 32.384 32.500 0.005 0.000 0.714 145 K HN 0.220 nan 8.250 nan 0.000 0.438 146 D N -1.857 118.535 120.400 -0.014 0.000 2.366 146 D HA 0.121 4.760 4.640 -0.003 0.000 0.205 146 D C 1.412 177.699 176.300 -0.022 0.000 1.022 146 D CA 0.869 54.856 54.000 -0.022 0.000 0.868 146 D CB 0.697 41.487 40.800 -0.017 0.000 0.953 146 D HN 0.399 nan 8.370 nan 0.000 0.514 147 G N -0.017 108.771 108.800 -0.020 0.000 2.727 147 G HA2 0.125 4.083 3.960 -0.003 0.000 0.203 147 G HA3 0.125 4.083 3.960 -0.003 0.000 0.203 147 G C 1.291 176.172 174.900 -0.032 0.000 1.117 147 G CA -0.027 45.057 45.100 -0.027 0.000 0.817 147 G HN 0.179 nan 8.290 nan 0.000 0.553 148 L N 0.649 121.854 121.223 -0.030 0.000 3.086 148 L HA 0.313 4.651 4.340 -0.003 0.000 0.274 148 L C 0.025 176.824 176.870 -0.118 0.000 1.184 148 L CA 0.088 54.862 54.840 -0.110 0.000 1.002 148 L CB 1.292 43.299 42.059 -0.086 0.000 1.383 148 L HN -0.078 nan 8.230 nan 0.000 0.582 149 T N -0.082 114.468 114.554 -0.006 0.000 2.794 149 T HA 0.193 4.542 4.350 -0.003 0.000 0.280 149 T C -0.615 174.081 174.700 -0.006 0.000 0.987 149 T CA -0.341 61.783 62.100 0.040 0.000 0.993 149 T CB 2.068 70.976 68.868 0.066 0.000 0.939 149 T HN -0.030 nan 8.240 nan 0.000 0.449 150 D N 1.734 122.150 120.400 0.026 0.000 2.425 150 D HA 0.360 4.998 4.640 -0.003 0.000 0.247 150 D C 1.030 177.225 176.300 -0.176 0.000 1.147 150 D CA -0.219 53.774 54.000 -0.012 0.000 0.879 150 D CB 0.767 41.631 40.800 0.107 0.000 1.179 150 D HN 0.531 nan 8.370 nan 0.000 0.456 151 A N 3.132 125.713 122.820 -0.399 0.000 2.119 151 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 151 A C 1.318 178.429 177.584 -0.787 0.000 1.152 151 A CA 0.656 52.313 52.037 -0.635 0.000 0.708 151 A CB -0.422 18.099 19.000 -0.799 0.000 0.805 151 A HN 0.633 nan 8.150 nan 0.000 0.460 152 F N -2.925 116.906 119.950 -0.199 0.000 2.374 152 F HA 0.160 4.684 4.527 -0.005 0.000 0.291 152 F C 1.677 177.083 175.800 -0.656 0.000 1.084 152 F CA 0.617 58.365 58.000 -0.419 0.000 1.413 152 F CB -0.334 38.374 39.000 -0.487 0.000 1.099 152 F HN 0.206 nan 8.300 nan 0.000 0.534 153 Y N -0.494 119.693 120.300 -0.188 0.000 2.458 153 Y HA 0.407 4.956 4.550 -0.002 0.000 0.254 153 Y C 1.987 177.576 175.900 -0.518 0.000 1.120 153 Y CA 0.091 57.904 58.100 -0.479 0.000 1.282 153 Y CB 0.170 38.049 38.460 -0.968 0.000 1.109 153 Y HN 0.140 nan 8.280 nan 0.000 0.526 154 G N -0.106 108.543 108.800 -0.252 0.000 2.179 154 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.260 154 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.260 154 G C -0.118 174.797 174.900 0.026 0.000 0.977 154 G CA 0.473 45.512 45.100 -0.102 0.000 0.641 154 G HN 0.386 nan 8.290 nan 0.000 0.533 155 Y N -0.495 119.879 120.300 0.123 0.000 2.602 155 Y HA 0.816 5.365 4.550 -0.002 0.000 0.330 155 Y C 0.466 176.438 175.900 0.119 0.000 1.114 155 Y CA -2.914 55.259 58.100 0.122 0.000 1.182 155 Y CB 0.324 38.847 38.460 0.105 0.000 1.305 155 Y HN 0.280 nan 8.280 nan 0.000 0.502 156 H N 2.080 121.312 119.070 0.271 0.000 2.757 156 H HA 0.078 4.633 4.556 -0.002 0.000 0.370 156 H C 0.964 176.274 175.328 -0.031 0.000 1.172 156 H CA -0.143 55.964 56.048 0.098 0.000 1.426 156 H CB 1.088 30.888 29.762 0.064 0.000 1.438 156 H HN 0.756 nan 8.280 nan 0.000 0.612 157 M N 2.873 122.259 119.600 -0.358 0.000 2.260 157 M HA -0.122 4.357 4.480 -0.003 0.000 0.261 157 M C 2.331 178.289 176.300 -0.570 0.000 1.066 157 M CA 1.373 56.506 55.300 -0.277 0.000 1.082 157 M CB -1.487 31.030 32.600 -0.138 0.000 1.388 157 M HN 0.816 nan 8.290 nan 0.000 0.419 158 G N -0.753 107.599 108.800 -0.746 0.000 2.432 158 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.219 158 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.219 158 G C 1.570 175.826 174.900 -1.074 0.000 1.135 158 G CA 1.423 45.598 45.100 -1.543 0.000 0.767 158 G HN 0.412 nan 8.290 nan 0.000 0.550 159 T N 0.856 114.978 114.554 -0.720 0.000 2.904 159 T HA -0.117 4.231 4.350 -0.003 0.000 0.267 159 T C 2.828 177.163 174.700 -0.609 0.000 1.059 159 T CA 1.982 63.708 62.100 -0.624 0.000 1.137 159 T CB -0.451 67.923 68.868 -0.824 0.000 0.879 159 T HN 0.589 nan 8.240 nan 0.000 0.467 160 T N 0.917 115.174 114.554 -0.496 0.000 2.833 160 T HA 0.015 4.363 4.350 -0.003 0.000 0.269 160 T C 2.228 176.721 174.700 -0.346 0.000 1.054 160 T CA 1.154 63.073 62.100 -0.301 0.000 1.135 160 T CB -0.503 68.292 68.868 -0.121 0.000 0.869 160 T HN 0.295 nan 8.240 nan 0.000 0.466 161 A N 1.806 124.277 122.820 -0.582 0.000 1.902 161 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 161 A C 2.472 179.861 177.584 -0.325 0.000 1.181 161 A CA 1.535 53.234 52.037 -0.563 0.000 0.623 161 A CB -0.600 17.739 19.000 -1.101 0.000 0.818 161 A HN 0.478 nan 8.150 nan 0.000 0.443 162 E N 0.427 120.437 120.200 -0.316 0.000 2.110 162 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 162 E C 1.711 178.229 176.600 -0.136 0.000 0.988 162 E CA 1.026 57.320 56.400 -0.177 0.000 0.804 162 E CB -0.413 29.186 29.700 -0.168 0.000 0.745 162 E HN 0.574 nan 8.360 nan 0.000 0.458 163 N N 0.366 118.961 118.700 -0.176 0.000 2.120 163 N HA -0.115 4.623 4.740 -0.003 0.000 0.188 163 N C 1.971 177.466 175.510 -0.025 0.000 1.024 163 N CA 0.757 53.741 53.050 -0.111 0.000 0.852 163 N CB -0.328 38.079 38.487 -0.133 0.000 1.003 163 N HN 0.014 nan 8.380 nan 0.000 0.424 164 V N 1.300 121.195 119.914 -0.030 0.000 2.453 164 V HA -0.080 4.038 4.120 -0.003 0.000 0.247 164 V C 2.356 178.527 176.094 0.128 0.000 1.048 164 V CA 1.431 63.780 62.300 0.080 0.000 1.049 164 V CB -0.863 30.919 31.823 -0.068 0.000 0.672 164 V HN 0.258 nan 8.190 nan 0.000 0.457 165 A N 0.055 122.884 122.820 0.015 0.000 1.892 165 A HA -0.276 4.042 4.320 -0.003 0.000 0.218 165 A C 2.302 179.930 177.584 0.074 0.000 1.188 165 A CA 2.189 54.246 52.037 0.035 0.000 0.631 165 A CB -0.424 18.571 19.000 -0.008 0.000 0.822 165 A HN 0.538 nan 8.150 nan 0.000 0.447 166 K N -0.968 119.456 120.400 0.040 0.000 2.062 166 K HA -0.111 4.208 4.320 -0.003 0.000 0.205 166 K C 2.333 178.950 176.600 0.028 0.000 1.051 166 K CA 1.434 57.735 56.287 0.023 0.000 0.941 166 K CB -0.172 32.322 32.500 -0.009 0.000 0.719 166 K HN 0.584 nan 8.250 nan 0.000 0.440 167 Q N -0.856 118.978 119.800 0.057 0.000 2.167 167 Q HA -0.141 4.197 4.340 -0.003 0.000 0.202 167 Q C 1.066 176.977 176.000 -0.148 0.000 0.970 167 Q CA 1.228 57.010 55.803 -0.036 0.000 0.855 167 Q CB 0.091 28.818 28.738 -0.019 0.000 0.911 167 Q HN 0.392 nan 8.270 nan 0.000 0.438 168 W N 0.419 121.691 121.300 -0.046 0.000 3.278 168 W HA 0.163 4.820 4.660 -0.004 0.000 0.308 168 W C -0.110 176.389 176.519 -0.033 0.000 1.253 168 W CA -0.154 57.166 57.345 -0.041 0.000 1.759 168 W CB 0.504 29.936 29.460 -0.047 0.000 1.093 168 W HN 0.041 nan 8.180 nan 0.000 0.648 169 Q N 0.368 120.234 119.800 0.111 0.000 2.463 169 Q HA -0.212 4.126 4.340 -0.003 0.000 0.299 169 Q C -0.544 175.504 176.000 0.079 0.000 1.353 169 Q CA 0.543 56.384 55.803 0.064 0.000 0.828 169 Q CB -2.243 26.510 28.738 0.025 0.000 1.157 169 Q HN 0.340 nan 8.270 nan 0.000 0.436 170 L N 1.460 122.737 121.223 0.089 0.000 2.259 170 L HA 0.265 4.603 4.340 -0.003 0.000 0.288 170 L C 1.070 177.968 176.870 0.047 0.000 1.051 170 L CA -0.390 54.491 54.840 0.069 0.000 0.824 170 L CB 1.143 43.233 42.059 0.052 0.000 1.206 170 L HN 0.252 nan 8.230 nan 0.000 0.429 171 S N 2.134 117.861 115.700 0.045 0.000 2.576 171 S HA 0.052 4.521 4.470 -0.003 0.000 0.272 171 S C 1.175 175.801 174.600 0.043 0.000 1.352 171 S CA -0.492 57.732 58.200 0.040 0.000 1.021 171 S CB 1.267 64.491 63.200 0.039 0.000 0.887 171 S HN 0.687 nan 8.310 nan 0.000 0.542 172 R N 1.259 121.784 120.500 0.040 0.000 2.096 172 R HA -0.138 4.200 4.340 -0.003 0.000 0.240 172 R C 1.360 177.692 176.300 0.053 0.000 1.139 172 R CA 2.430 58.558 56.100 0.046 0.000 0.952 172 R CB -1.296 29.027 30.300 0.039 0.000 0.854 172 R HN 0.833 nan 8.270 nan 0.000 0.436 173 D N -0.103 120.326 120.400 0.048 0.000 2.117 173 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 173 D C 1.712 178.051 176.300 0.066 0.000 0.987 173 D CA 1.376 55.407 54.000 0.051 0.000 0.829 173 D CB -0.221 40.604 40.800 0.042 0.000 0.961 173 D HN 0.482 nan 8.370 nan 0.000 0.460 174 E N 0.251 120.492 120.200 0.068 0.000 2.051 174 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 174 E C 1.985 178.655 176.600 0.117 0.000 0.991 174 E CA 0.928 57.380 56.400 0.086 0.000 0.799 174 E CB 0.107 29.849 29.700 0.070 0.000 0.748 174 E HN 0.315 nan 8.360 nan 0.000 0.449 175 Q N 0.171 120.026 119.800 0.093 0.000 2.096 175 Q HA -0.188 4.151 4.340 -0.003 0.000 0.204 175 Q C 1.870 177.970 176.000 0.167 0.000 0.982 175 Q CA 1.631 57.502 55.803 0.112 0.000 0.850 175 Q CB 0.005 28.789 28.738 0.078 0.000 0.901 175 Q HN 0.280 nan 8.270 nan 0.000 0.422 176 D N 0.238 120.711 120.400 0.122 0.000 2.117 176 D HA -0.105 4.533 4.640 -0.003 0.000 0.198 176 D C 1.772 178.136 176.300 0.107 0.000 0.982 176 D CA 1.269 55.333 54.000 0.107 0.000 0.828 176 D CB -0.255 40.589 40.800 0.073 0.000 0.967 176 D HN 0.258 nan 8.370 nan 0.000 0.464 177 A N 0.417 123.302 122.820 0.108 0.000 1.908 177 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 177 A C 2.132 179.779 177.584 0.105 0.000 1.181 177 A CA 1.121 53.210 52.037 0.088 0.000 0.627 177 A CB -1.058 17.992 19.000 0.084 0.000 0.818 177 A HN 0.268 nan 8.150 nan 0.000 0.445 178 F N 0.882 120.848 119.950 0.026 0.000 2.134 178 F HA -0.067 4.458 4.527 -0.003 0.000 0.299 178 F C 2.512 178.325 175.800 0.022 0.000 1.097 178 F CA 1.228 59.243 58.000 0.026 0.000 1.264 178 F CB -0.379 38.640 39.000 0.031 0.000 1.001 178 F HN 0.255 nan 8.300 nan 0.000 0.479 179 A N -0.119 122.840 122.820 0.232 0.000 1.877 179 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 179 A C 2.298 179.879 177.584 -0.005 0.000 1.186 179 A CA 2.019 54.130 52.037 0.124 0.000 0.620 179 A CB -1.408 17.678 19.000 0.143 0.000 0.822 179 A HN 0.256 nan 8.150 nan 0.000 0.443 180 V N 0.034 119.948 119.914 -0.001 0.000 2.332 180 V HA -0.297 3.822 4.120 -0.003 0.000 0.248 180 V C 3.062 179.112 176.094 -0.074 0.000 1.055 180 V CA 2.079 64.361 62.300 -0.030 0.000 1.038 180 V CB -1.355 30.461 31.823 -0.013 0.000 0.651 180 V HN 0.630 nan 8.190 nan 0.000 0.450 181 A N -0.689 122.062 122.820 -0.115 0.000 1.908 181 A HA -0.259 4.060 4.320 -0.003 0.000 0.218 181 A C 2.567 180.026 177.584 -0.207 0.000 1.181 181 A CA 2.336 54.272 52.037 -0.168 0.000 0.627 181 A CB -0.812 18.057 19.000 -0.219 0.000 0.818 181 A HN 0.498 nan 8.150 nan 0.000 0.445 182 S N -1.099 114.436 115.700 -0.274 0.000 2.368 182 S HA -0.198 4.270 4.470 -0.003 0.000 0.225 182 S C 2.204 176.744 174.600 -0.100 0.000 1.030 182 S CA 1.557 59.628 58.200 -0.214 0.000 0.999 182 S CB -0.388 62.689 63.200 -0.204 0.000 0.844 182 S HN 0.592 nan 8.310 nan 0.000 0.459 183 Q N 1.194 120.944 119.800 -0.084 0.000 2.061 183 Q HA -0.096 4.242 4.340 -0.003 0.000 0.204 183 Q C 1.973 177.931 176.000 -0.070 0.000 0.984 183 Q CA 1.723 57.488 55.803 -0.064 0.000 0.846 183 Q CB -0.879 27.821 28.738 -0.063 0.000 0.902 183 Q HN 0.724 nan 8.270 nan 0.000 0.421 184 N N 0.249 118.901 118.700 -0.081 0.000 2.270 184 N HA -0.088 4.650 4.740 -0.003 0.000 0.181 184 N C 1.748 177.207 175.510 -0.086 0.000 1.016 184 N CA 0.490 53.489 53.050 -0.086 0.000 0.870 184 N CB 0.066 38.508 38.487 -0.076 0.000 0.979 184 N HN 0.172 nan 8.380 nan 0.000 0.431 185 K N 0.906 121.258 120.400 -0.080 0.000 2.057 185 K HA -0.021 4.298 4.320 -0.003 0.000 0.206 185 K C 2.151 178.733 176.600 -0.029 0.000 1.050 185 K CA 1.026 57.272 56.287 -0.068 0.000 0.935 185 K CB -0.056 32.399 32.500 -0.076 0.000 0.715 185 K HN 0.132 nan 8.250 nan 0.000 0.439 186 A N 1.484 124.316 122.820 0.020 0.000 1.898 186 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 186 A C 2.054 179.701 177.584 0.105 0.000 1.181 186 A CA 1.520 53.649 52.037 0.154 0.000 0.620 186 A CB -0.415 18.665 19.000 0.135 0.000 0.819 186 A HN 0.389 nan 8.150 nan 0.000 0.442 187 E N -0.013 120.156 120.200 -0.052 0.000 2.058 187 E HA -0.167 4.182 4.350 -0.003 0.000 0.194 187 E C 2.146 178.638 176.600 -0.181 0.000 0.997 187 E CA 1.197 57.462 56.400 -0.225 0.000 0.801 187 E CB -0.274 29.210 29.700 -0.360 0.000 0.746 187 E HN 0.522 nan 8.360 nan 0.000 0.450 188 A N 1.166 123.905 122.820 -0.135 0.000 1.902 188 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 188 A C 2.408 179.909 177.584 -0.138 0.000 1.181 188 A CA 1.934 53.898 52.037 -0.121 0.000 0.623 188 A CB -0.836 18.102 19.000 -0.103 0.000 0.818 188 A HN 0.431 nan 8.150 nan 0.000 0.443 189 A N -0.870 121.845 122.820 -0.174 0.000 1.902 189 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 189 A C 2.209 179.562 177.584 -0.386 0.000 1.181 189 A CA 1.842 53.658 52.037 -0.368 0.000 0.623 189 A CB -0.584 18.056 19.000 -0.601 0.000 0.818 189 A HN 0.679 nan 8.150 nan 0.000 0.443 190 Q N -0.239 119.492 119.800 -0.114 0.000 2.050 190 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 190 Q C 1.985 178.001 176.000 0.026 0.000 0.980 190 Q CA 1.842 57.711 55.803 0.109 0.000 0.840 190 Q CB -0.132 28.788 28.738 0.302 0.000 0.898 190 Q HN 0.653 nan 8.270 nan 0.000 0.424 191 K N 0.036 120.426 120.400 -0.017 0.000 2.097 191 K HA -0.118 4.200 4.320 -0.003 0.000 0.205 191 K C 1.335 177.915 176.600 -0.033 0.000 1.050 191 K CA 1.250 57.532 56.287 -0.009 0.000 0.938 191 K CB 0.107 32.586 32.500 -0.036 0.000 0.718 191 K HN 0.227 nan 8.250 nan 0.000 0.442 192 D N -0.610 119.745 120.400 -0.074 0.000 2.363 192 D HA 0.011 4.649 4.640 -0.003 0.000 0.226 192 D C 0.861 177.113 176.300 -0.081 0.000 1.020 192 D CA 0.743 54.696 54.000 -0.079 0.000 0.892 192 D CB 0.478 41.215 40.800 -0.105 0.000 0.900 192 D HN 0.416 nan 8.370 nan 0.000 0.531 193 G N 0.927 109.677 108.800 -0.083 0.000 2.132 193 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.234 193 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.234 193 G C 1.147 175.976 174.900 -0.118 0.000 0.989 193 G CA -0.005 45.056 45.100 -0.065 0.000 0.676 193 G HN 0.325 nan 8.290 nan 0.000 0.522 194 R N -1.024 119.322 120.500 -0.256 0.000 2.275 194 R HA 0.202 4.540 4.340 -0.003 0.000 0.199 194 R C 1.448 177.555 176.300 -0.321 0.000 0.989 194 R CA 0.790 56.702 56.100 -0.313 0.000 1.016 194 R CB -0.157 29.896 30.300 -0.412 0.000 0.918 194 R HN 0.421 nan 8.270 nan 0.000 0.473 195 F N 0.577 120.508 119.950 -0.030 0.000 2.776 195 F HA 0.134 4.659 4.527 -0.003 0.000 0.300 195 F C 2.100 177.845 175.800 -0.091 0.000 1.116 195 F CA 0.068 58.038 58.000 -0.050 0.000 1.375 195 F CB -0.150 38.839 39.000 -0.018 0.000 1.109 195 F HN -0.148 nan 8.300 nan 0.000 0.585 196 K N 0.671 121.100 120.400 0.050 0.000 2.057 196 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 196 K C 1.423 177.961 176.600 -0.102 0.000 1.049 196 K CA 1.912 58.194 56.287 -0.008 0.000 0.931 196 K CB -0.053 32.439 32.500 -0.013 0.000 0.714 196 K HN 0.067 nan 8.250 nan 0.000 0.440 197 D N 0.546 120.837 120.400 -0.182 0.000 2.123 197 D HA -0.171 4.467 4.640 -0.003 0.000 0.200 197 D C 1.890 177.726 176.300 -0.774 0.000 0.976 197 D CA 1.449 55.236 54.000 -0.356 0.000 0.831 197 D CB -0.116 40.500 40.800 -0.307 0.000 0.974 197 D HN 0.556 nan 8.370 nan 0.000 0.469 198 E N 0.835 120.528 120.200 -0.844 0.000 2.107 198 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 198 E C 0.907 177.335 176.600 -0.287 0.000 0.982 198 E CA 0.335 56.242 56.400 -0.822 0.000 0.809 198 E CB -0.177 29.322 29.700 -0.334 0.000 0.756 198 E HN 0.213 nan 8.360 nan 0.000 0.459 199 I N 2.622 123.106 120.570 -0.143 0.000 2.618 199 I HA -0.014 4.154 4.170 -0.003 0.000 0.284 199 I C -0.047 176.050 176.117 -0.033 0.000 1.146 199 I CA -0.222 61.052 61.300 -0.043 0.000 1.425 199 I CB 1.292 39.301 38.000 0.015 0.000 1.383 199 I HN 0.007 nan 8.210 nan 0.000 0.562 200 V N 9.259 129.179 119.914 0.010 0.000 2.398 200 V HA 0.460 4.579 4.120 -0.003 0.000 0.286 200 V C -2.212 173.927 176.094 0.075 0.000 1.026 200 V CA -2.055 60.263 62.300 0.030 0.000 0.868 200 V CB 1.748 33.593 31.823 0.037 0.000 0.982 200 V HN 0.523 nan 8.190 nan 0.000 0.443 201 P HA 0.225 nan 4.420 nan 0.000 0.269 201 P C -1.422 175.959 177.300 0.135 0.000 1.209 201 P CA 0.139 63.300 63.100 0.103 0.000 0.776 201 P CB 0.277 32.009 31.700 0.053 0.000 0.876 202 F N 2.835 122.827 119.950 0.070 0.000 2.493 202 F HA 0.496 5.022 4.527 -0.003 0.000 0.329 202 F C -0.609 175.240 175.800 0.082 0.000 1.126 202 F CA -0.933 57.097 58.000 0.050 0.000 0.937 202 F CB 0.825 39.839 39.000 0.022 0.000 1.146 202 F HN 0.115 nan 8.300 nan 0.000 0.442 203 I N 7.195 127.359 120.570 -0.676 0.000 2.312 203 I HA 0.229 4.397 4.170 -0.003 0.000 0.291 203 I C -0.711 175.154 176.117 -0.419 0.000 1.031 203 I CA -0.815 60.252 61.300 -0.388 0.000 1.293 203 I CB 1.167 38.982 38.000 -0.309 0.000 1.403 203 I HN 0.235 nan 8.210 nan 0.000 0.484 204 V N 7.867 127.793 119.914 0.020 0.000 2.368 204 V HA 0.174 4.292 4.120 -0.003 0.000 0.266 204 V C 0.475 176.605 176.094 0.061 0.000 1.045 204 V CA -0.700 61.711 62.300 0.185 0.000 0.899 204 V CB 0.631 32.645 31.823 0.317 0.000 1.006 204 V HN 0.607 nan 8.190 nan 0.000 0.470 205 K N 3.725 124.144 120.400 0.031 0.000 2.234 205 K HA 0.608 4.926 4.320 -0.003 0.000 0.282 205 K C 0.323 176.936 176.600 0.023 0.000 1.039 205 K CA -0.137 56.151 56.287 0.001 0.000 0.928 205 K CB 1.740 34.229 32.500 -0.018 0.000 1.039 205 K HN 0.847 nan 8.250 nan 0.000 0.470 206 G N 2.581 111.389 108.800 0.013 0.000 2.732 206 G HA2 0.145 4.103 3.960 -0.003 0.000 0.295 206 G HA3 0.145 4.103 3.960 -0.003 0.000 0.295 206 G C 0.787 175.691 174.900 0.007 0.000 1.456 206 G CA -0.776 44.333 45.100 0.015 0.000 1.050 206 G HN 0.600 nan 8.290 nan 0.000 0.525 207 R N 2.349 122.853 120.500 0.007 0.000 2.305 207 R HA -0.297 4.041 4.340 -0.003 0.000 0.226 207 R C 1.127 177.428 176.300 0.002 0.000 1.105 207 R CA 1.864 57.966 56.100 0.004 0.000 0.832 207 R CB -0.706 29.597 30.300 0.005 0.000 0.982 207 R HN 0.502 nan 8.270 nan 0.000 0.391 208 K N 1.495 121.896 120.400 0.003 0.000 2.458 208 K HA 0.167 4.485 4.320 -0.003 0.000 0.194 208 K C 0.321 176.921 176.600 0.000 0.000 1.024 208 K CA 0.553 56.841 56.287 0.001 0.000 1.108 208 K CB 0.568 33.068 32.500 0.000 0.000 0.846 208 K HN 0.617 nan 8.250 nan 0.000 0.518 209 G N 1.000 109.800 108.800 0.001 0.000 2.318 209 G HA2 -0.055 3.904 3.960 -0.003 0.000 0.302 209 G HA3 -0.055 3.904 3.960 -0.003 0.000 0.302 209 G C -1.905 172.996 174.900 0.001 0.000 1.633 209 G CA -1.046 44.054 45.100 -0.001 0.000 0.965 209 G HN -0.067 nan 8.290 nan 0.000 0.698 210 D N -0.027 120.370 120.400 -0.004 0.000 2.304 210 D HA 0.598 5.237 4.640 -0.003 0.000 0.247 210 D C 0.352 176.653 176.300 0.002 0.000 1.089 210 D CA 0.383 54.379 54.000 -0.007 0.000 0.910 210 D CB 1.606 42.392 40.800 -0.024 0.000 1.199 210 D HN 0.403 nan 8.370 nan 0.000 0.426 211 I N 1.121 121.701 120.570 0.016 0.000 2.447 211 I HA 0.129 4.297 4.170 -0.003 0.000 0.287 211 I C -0.081 176.062 176.117 0.044 0.000 1.023 211 I CA -0.526 60.791 61.300 0.028 0.000 1.083 211 I CB 2.009 40.032 38.000 0.039 0.000 1.245 211 I HN 0.026 nan 8.210 nan 0.000 0.434 212 T N 5.754 120.327 114.554 0.032 0.000 2.749 212 T HA 0.336 4.684 4.350 -0.003 0.000 0.295 212 T C -0.076 174.672 174.700 0.079 0.000 0.936 212 T CA -0.324 61.803 62.100 0.046 0.000 1.060 212 T CB 0.896 69.776 68.868 0.019 0.000 0.904 212 T HN 0.166 nan 8.240 nan 0.000 0.500 213 V N 5.039 125.047 119.914 0.158 0.000 2.328 213 V HA 0.330 4.448 4.120 -0.003 0.000 0.278 213 V C 0.303 176.494 176.094 0.162 0.000 1.021 213 V CA -0.641 61.747 62.300 0.147 0.000 0.838 213 V CB 1.198 33.142 31.823 0.201 0.000 0.999 213 V HN 1.007 nan 8.190 nan 0.000 0.447 214 D N 2.841 123.294 120.400 0.088 0.000 2.562 214 D HA 0.374 5.012 4.640 -0.003 0.000 0.246 214 D C 0.037 176.375 176.300 0.064 0.000 1.347 214 D CA 0.109 54.160 54.000 0.086 0.000 0.800 214 D CB 0.928 41.767 40.800 0.066 0.000 1.111 214 D HN 0.523 nan 8.370 nan 0.000 0.508 215 A N 0.071 122.916 122.820 0.042 0.000 2.386 215 A HA 0.499 4.817 4.320 -0.003 0.000 0.311 215 A C -0.838 176.746 177.584 0.000 0.000 1.068 215 A CA -0.769 51.290 52.037 0.038 0.000 0.743 215 A CB 1.221 20.246 19.000 0.042 0.000 1.258 215 A HN -0.008 nan 8.150 nan 0.000 0.429 216 D N 2.122 122.515 120.400 -0.012 0.000 2.363 216 D HA 0.074 4.712 4.640 -0.003 0.000 0.263 216 D C 0.971 177.270 176.300 -0.002 0.000 1.258 216 D CA 0.509 54.483 54.000 -0.044 0.000 0.907 216 D CB 0.874 41.590 40.800 -0.141 0.000 1.107 216 D HN 0.752 nan 8.370 nan 0.000 0.495 217 E N 1.737 121.930 120.200 -0.013 0.000 2.474 217 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 217 E C 1.141 177.779 176.600 0.063 0.000 1.041 217 E CA 0.003 56.398 56.400 -0.010 0.000 0.874 217 E CB -0.024 29.637 29.700 -0.066 0.000 0.914 217 E HN 0.424 nan 8.360 nan 0.000 0.498 218 Y N 1.848 122.125 120.300 -0.038 0.000 2.475 218 Y HA 0.227 4.775 4.550 -0.003 0.000 0.289 218 Y C 0.572 176.481 175.900 0.015 0.000 1.121 218 Y CA -0.654 57.439 58.100 -0.011 0.000 1.257 218 Y CB 0.243 38.698 38.460 -0.008 0.000 1.026 218 Y HN -0.104 nan 8.280 nan 0.000 0.555 219 I N 3.082 123.645 120.570 -0.012 0.000 2.662 219 I HA -0.070 4.098 4.170 -0.003 0.000 0.285 219 I C 0.194 176.325 176.117 0.024 0.000 1.161 219 I CA 0.665 61.959 61.300 -0.010 0.000 1.415 219 I CB 0.257 38.324 38.000 0.112 0.000 1.385 219 I HN -0.001 nan 8.210 nan 0.000 0.552 220 R N 5.504 125.979 120.500 -0.042 0.000 2.234 220 R HA 0.314 4.652 4.340 -0.003 0.000 0.324 220 R C -0.686 175.697 176.300 0.139 0.000 1.054 220 R CA -0.845 55.265 56.100 0.016 0.000 0.912 220 R CB 0.513 30.768 30.300 -0.075 0.000 1.030 220 R HN 0.454 nan 8.270 nan 0.000 0.455 221 H N 0.626 119.667 119.070 -0.048 0.000 2.610 221 H HA 0.184 4.738 4.556 -0.003 0.000 0.336 221 H C 1.310 176.620 175.328 -0.030 0.000 1.087 221 H CA 0.332 56.362 56.048 -0.030 0.000 1.405 221 H CB 1.367 31.117 29.762 -0.020 0.000 1.460 221 H HN 0.915 nan 8.280 nan 0.000 0.538 222 G N 1.618 110.442 108.800 0.039 0.000 2.198 222 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.260 222 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.260 222 G C 0.420 175.322 174.900 0.003 0.000 1.025 222 G CA 0.126 45.236 45.100 0.016 0.000 0.769 222 G HN 0.914 nan 8.290 nan 0.000 0.507 223 A N 0.443 123.258 122.820 -0.008 0.000 2.524 223 A HA 0.615 4.933 4.320 -0.003 0.000 0.250 223 A C 1.042 178.618 177.584 -0.014 0.000 1.078 223 A CA 1.270 53.298 52.037 -0.015 0.000 0.761 223 A CB 0.141 19.124 19.000 -0.029 0.000 1.012 223 A HN 1.849 nan 8.150 nan 0.000 0.500 224 T N 0.839 115.389 114.554 -0.007 0.000 2.945 224 T HA 0.479 4.827 4.350 -0.003 0.000 0.286 224 T C 1.099 175.799 174.700 0.001 0.000 1.025 224 T CA -0.814 61.284 62.100 -0.004 0.000 1.039 224 T CB 1.040 69.908 68.868 -0.001 0.000 1.068 224 T HN 0.465 nan 8.240 nan 0.000 0.497 225 L N 0.342 121.568 121.223 0.004 0.000 2.093 225 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 225 L C 1.813 178.690 176.870 0.013 0.000 1.085 225 L CA 1.757 56.604 54.840 0.011 0.000 0.755 225 L CB -0.465 41.601 42.059 0.012 0.000 0.904 225 L HN 0.741 nan 8.230 nan 0.000 0.435 226 D N -0.581 119.825 120.400 0.009 0.000 2.144 226 D HA -0.173 4.465 4.640 -0.003 0.000 0.199 226 D C 2.354 178.660 176.300 0.010 0.000 0.984 226 D CA 1.560 55.566 54.000 0.010 0.000 0.834 226 D CB -0.019 40.785 40.800 0.007 0.000 0.955 226 D HN 0.414 nan 8.370 nan 0.000 0.465 227 S N -0.512 115.193 115.700 0.008 0.000 2.387 227 S HA -0.107 4.361 4.470 -0.003 0.000 0.226 227 S C 1.928 176.536 174.600 0.012 0.000 1.026 227 S CA 0.505 58.709 58.200 0.008 0.000 0.972 227 S CB -0.163 63.039 63.200 0.003 0.000 0.814 227 S HN -0.033 nan 8.310 nan 0.000 0.477 228 M N 2.702 122.312 119.600 0.017 0.000 2.080 228 M HA 0.186 4.664 4.480 -0.003 0.000 0.260 228 M C 2.369 178.686 176.300 0.029 0.000 1.068 228 M CA 1.447 56.764 55.300 0.027 0.000 1.109 228 M CB -1.348 31.272 32.600 0.034 0.000 1.342 228 M HN 0.496 nan 8.290 nan 0.000 0.405 229 A N -0.917 121.918 122.820 0.024 0.000 2.015 229 A HA -0.139 4.180 4.320 -0.003 0.000 0.219 229 A C 2.110 179.705 177.584 0.018 0.000 1.163 229 A CA 1.355 53.407 52.037 0.023 0.000 0.646 229 A CB -0.574 18.438 19.000 0.020 0.000 0.806 229 A HN 0.470 nan 8.150 nan 0.000 0.448 230 K N -0.496 119.913 120.400 0.015 0.000 2.366 230 K HA 0.147 4.465 4.320 -0.003 0.000 0.198 230 K C 0.110 176.715 176.600 0.009 0.000 1.044 230 K CA 0.047 56.340 56.287 0.010 0.000 0.973 230 K CB -0.211 32.294 32.500 0.008 0.000 0.767 230 K HN 0.448 nan 8.250 nan 0.000 0.475 231 L N 1.637 122.867 121.223 0.012 0.000 2.439 231 L HA 0.110 4.448 4.340 -0.003 0.000 0.269 231 L C 0.614 177.486 176.870 0.002 0.000 1.179 231 L CA -0.233 54.611 54.840 0.008 0.000 0.828 231 L CB 0.348 42.416 42.059 0.016 0.000 1.106 231 L HN -0.042 nan 8.230 nan 0.000 0.467 232 R N 2.130 122.623 120.500 -0.011 0.000 2.410 232 R HA 0.283 4.621 4.340 -0.003 0.000 0.288 232 R C -2.234 174.046 176.300 -0.033 0.000 1.051 232 R CA -1.651 54.437 56.100 -0.020 0.000 1.021 232 R CB 0.484 30.765 30.300 -0.030 0.000 1.032 232 R HN 0.328 nan 8.270 nan 0.000 0.481 233 P HA -0.112 nan 4.420 nan 0.000 0.263 233 P C -0.479 176.749 177.300 -0.120 0.000 1.175 233 P CA 0.516 63.599 63.100 -0.028 0.000 0.761 233 P CB 0.765 32.464 31.700 -0.002 0.000 0.794 234 A N 1.733 124.409 122.820 -0.240 0.000 2.220 234 A HA 0.174 4.492 4.320 -0.003 0.000 0.211 234 A C 0.784 177.823 177.584 -0.909 0.000 1.176 234 A CA 0.782 52.449 52.037 -0.616 0.000 0.834 234 A CB -0.540 17.948 19.000 -0.854 0.000 0.868 234 A HN 0.516 nan 8.150 nan 0.000 0.488 235 F N -1.422 118.513 119.950 -0.024 0.000 2.767 235 F HA 0.310 4.835 4.527 -0.002 0.000 0.329 235 F C 0.283 176.053 175.800 -0.049 0.000 0.912 235 F CA -0.582 57.392 58.000 -0.043 0.000 1.115 235 F CB 0.707 39.673 39.000 -0.056 0.000 0.936 235 F HN 0.054 nan 8.300 nan 0.000 0.624 236 D N 0.039 120.502 120.400 0.105 0.000 2.738 236 D HA 0.256 4.894 4.640 -0.003 0.000 0.237 236 D C 0.120 176.429 176.300 0.015 0.000 1.123 236 D CA -0.138 53.888 54.000 0.042 0.000 0.856 236 D CB 2.478 43.292 40.800 0.023 0.000 1.552 236 D HN -0.201 nan 8.370 nan 0.000 0.480 237 K N 0.889 121.293 120.400 0.006 0.000 2.305 237 K HA 0.040 4.358 4.320 -0.003 0.000 0.199 237 K C 0.671 177.272 176.600 0.002 0.000 1.047 237 K CA 0.860 57.146 56.287 -0.001 0.000 0.976 237 K CB 0.243 32.741 32.500 -0.002 0.000 0.765 237 K HN 0.393 nan 8.250 nan 0.000 0.474 238 E N -0.221 119.982 120.200 0.005 0.000 2.423 238 E HA 0.179 4.528 4.350 -0.003 0.000 0.198 238 E C 0.452 177.057 176.600 0.008 0.000 1.038 238 E CA -0.363 56.040 56.400 0.005 0.000 1.011 238 E CB 0.805 30.508 29.700 0.004 0.000 1.118 238 E HN 0.226 nan 8.360 nan 0.000 0.451 239 G N -0.582 108.226 108.800 0.013 0.000 2.606 239 G HA2 0.245 4.204 3.960 -0.003 0.000 0.262 239 G HA3 0.245 4.204 3.960 -0.003 0.000 0.262 239 G C 0.405 175.322 174.900 0.029 0.000 1.394 239 G CA -0.097 45.016 45.100 0.021 0.000 1.044 239 G HN 0.081 nan 8.290 nan 0.000 0.553 240 T N -1.722 112.859 114.554 0.044 0.000 3.123 240 T HA 0.160 4.508 4.350 -0.003 0.000 0.266 240 T C 0.044 174.791 174.700 0.079 0.000 0.873 240 T CA -0.056 62.073 62.100 0.048 0.000 0.854 240 T CB 0.217 69.105 68.868 0.034 0.000 1.254 240 T HN 0.214 nan 8.240 nan 0.000 0.570 241 V N 4.008 123.990 119.914 0.115 0.000 2.461 241 V HA 0.572 4.690 4.120 -0.003 0.000 0.275 241 V C 0.670 176.900 176.094 0.226 0.000 1.047 241 V CA -0.179 62.242 62.300 0.201 0.000 0.955 241 V CB 0.929 32.883 31.823 0.217 0.000 0.988 241 V HN 0.605 nan 8.190 nan 0.000 0.471 242 T N 1.707 116.383 114.554 0.205 0.000 2.888 242 T HA 0.678 5.026 4.350 -0.003 0.000 0.288 242 T C 1.054 175.852 174.700 0.163 0.000 1.063 242 T CA -0.066 62.102 62.100 0.113 0.000 1.010 242 T CB 1.970 70.881 68.868 0.071 0.000 1.214 242 T HN 0.601 nan 8.240 nan 0.000 0.533 243 A N 0.125 122.992 122.820 0.079 0.000 2.019 243 A HA 0.221 4.539 4.320 -0.003 0.000 0.219 243 A C 2.250 179.909 177.584 0.124 0.000 1.164 243 A CA 1.802 53.904 52.037 0.110 0.000 0.644 243 A CB -1.542 17.492 19.000 0.057 0.000 0.805 243 A HN 1.122 nan 8.150 nan 0.000 0.449 244 G N 0.694 109.553 108.800 0.098 0.000 2.403 244 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.216 244 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.216 244 G C 1.057 176.021 174.900 0.107 0.000 1.154 244 G CA 1.076 46.224 45.100 0.082 0.000 0.784 244 G HN 0.768 nan 8.290 nan 0.000 0.538 245 N N 0.055 118.842 118.700 0.146 0.000 2.214 245 N HA 0.468 5.206 4.740 -0.003 0.000 0.214 245 N C 0.276 175.912 175.510 0.210 0.000 1.132 245 N CA 0.202 53.356 53.050 0.173 0.000 0.856 245 N CB 0.450 39.037 38.487 0.166 0.000 1.020 245 N HN 0.287 nan 8.380 nan 0.000 0.509 246 A N -0.649 122.293 122.820 0.204 0.000 2.299 246 A HA 0.699 5.017 4.320 -0.003 0.000 0.332 246 A C 0.215 177.794 177.584 -0.007 0.000 1.131 246 A CA -0.654 51.437 52.037 0.090 0.000 0.844 246 A CB 1.033 20.190 19.000 0.260 0.000 1.251 246 A HN 0.202 nan 8.150 nan 0.000 0.486 247 S N -0.844 114.728 115.700 -0.213 0.000 2.606 247 S HA 0.524 4.992 4.470 -0.003 0.000 0.257 247 S C 0.768 175.363 174.600 -0.007 0.000 1.327 247 S CA 0.271 58.422 58.200 -0.081 0.000 0.984 247 S CB 0.433 63.502 63.200 -0.218 0.000 0.941 247 S HN 1.287 nan 8.310 nan 0.000 0.576 248 G N -0.057 108.717 108.800 -0.043 0.000 2.795 248 G HA2 0.603 4.561 3.960 -0.003 0.000 0.267 248 G HA3 0.603 4.561 3.960 -0.003 0.000 0.267 248 G C -1.355 173.399 174.900 -0.242 0.000 1.362 248 G CA -0.856 44.119 45.100 -0.209 0.000 1.048 248 G HN 0.689 nan 8.290 nan 0.000 0.547 249 L N 0.678 121.696 121.223 -0.341 0.000 2.282 249 L HA 0.490 4.829 4.340 -0.003 0.000 0.288 249 L C -0.535 176.191 176.870 -0.241 0.000 1.033 249 L CA -0.568 54.054 54.840 -0.364 0.000 0.807 249 L CB 1.419 43.003 42.059 -0.790 0.000 1.209 249 L HN 0.484 nan 8.230 nan 0.000 0.423 250 N N 1.024 119.642 118.700 -0.135 0.000 2.732 250 N HA 0.517 5.255 4.740 -0.003 0.000 0.259 250 N C -1.877 173.633 175.510 0.000 0.000 1.402 250 N CA -0.916 52.087 53.050 -0.077 0.000 0.829 250 N CB 1.906 40.296 38.487 -0.161 0.000 1.495 250 N HN 0.396 nan 8.380 nan 0.000 0.511 251 D N -0.481 119.950 120.400 0.051 0.000 2.646 251 D HA 0.747 5.385 4.640 -0.003 0.000 0.245 251 D C -0.277 176.079 176.300 0.093 0.000 1.099 251 D CA -0.288 53.760 54.000 0.080 0.000 0.849 251 D CB 1.940 42.852 40.800 0.186 0.000 1.448 251 D HN 0.651 nan 8.370 nan 0.000 0.489 252 G N -0.636 108.147 108.800 -0.028 0.000 2.349 252 G HA2 0.640 4.598 3.960 -0.003 0.000 0.294 252 G HA3 0.640 4.598 3.960 -0.003 0.000 0.294 252 G C -1.934 172.881 174.900 -0.140 0.000 1.380 252 G CA -0.286 44.768 45.100 -0.077 0.000 0.811 252 G HN 0.602 nan 8.290 nan 0.000 0.519 253 A N -1.283 121.449 122.820 -0.146 0.000 2.515 253 A HA 1.129 5.447 4.320 -0.003 0.000 0.296 253 A C -0.321 177.224 177.584 -0.066 0.000 1.094 253 A CA 0.102 52.071 52.037 -0.114 0.000 0.718 253 A CB 1.706 20.619 19.000 -0.144 0.000 1.307 253 A HN 2.588 nan 8.150 nan 0.000 0.408 254 A N -0.420 122.371 122.820 -0.048 0.000 2.566 254 A HA 0.955 5.273 4.320 -0.003 0.000 0.297 254 A C -0.545 177.028 177.584 -0.018 0.000 1.059 254 A CA 0.204 52.231 52.037 -0.016 0.000 0.691 254 A CB 1.015 20.015 19.000 -0.000 0.000 1.282 254 A HN 2.668 nan 8.150 nan 0.000 0.401 255 A N 0.191 123.014 122.820 0.004 0.000 2.602 255 A HA 1.053 5.371 4.320 -0.003 0.000 0.290 255 A C -0.583 177.010 177.584 0.015 0.000 1.114 255 A CA -0.077 51.955 52.037 -0.008 0.000 0.683 255 A CB 1.130 20.116 19.000 -0.024 0.000 1.281 255 A HN 2.650 nan 8.150 nan 0.000 0.416 256 A N -0.088 122.728 122.820 -0.008 0.000 2.449 256 A HA 0.712 5.030 4.320 -0.003 0.000 0.302 256 A C -1.364 176.210 177.584 -0.017 0.000 1.048 256 A CA -0.355 51.679 52.037 -0.004 0.000 0.708 256 A CB 1.213 20.202 19.000 -0.019 0.000 1.274 256 A HN 1.631 nan 8.150 nan 0.000 0.410 257 L N 2.935 124.153 121.223 -0.008 0.000 2.272 257 L HA 0.677 5.016 4.340 -0.003 0.000 0.289 257 L C -1.129 175.731 176.870 -0.017 0.000 1.032 257 L CA -0.436 54.396 54.840 -0.012 0.000 0.810 257 L CB 0.681 42.740 42.059 0.000 0.000 1.205 257 L HN 0.666 nan 8.230 nan 0.000 0.422 258 L N 6.316 127.526 121.223 -0.022 0.000 2.334 258 L HA 0.734 5.073 4.340 -0.003 0.000 0.273 258 L C -0.111 176.752 176.870 -0.012 0.000 1.013 258 L CA -0.671 54.157 54.840 -0.021 0.000 0.816 258 L CB 1.780 43.820 42.059 -0.031 0.000 1.278 258 L HN 0.751 nan 8.230 nan 0.000 0.431 259 M N -0.186 119.409 119.600 -0.008 0.000 2.949 259 M HA 0.452 4.930 4.480 -0.003 0.000 0.270 259 M C -0.666 175.635 176.300 0.001 0.000 1.221 259 M CA -0.799 54.500 55.300 -0.002 0.000 0.818 259 M CB 1.969 34.569 32.600 0.000 0.000 1.635 259 M HN 0.478 nan 8.290 nan 0.000 0.492 260 S N -0.326 115.377 115.700 0.004 0.000 2.584 260 S HA 0.129 4.597 4.470 -0.003 0.000 0.270 260 S C 0.673 175.277 174.600 0.007 0.000 1.346 260 S CA 0.489 58.693 58.200 0.007 0.000 1.018 260 S CB 1.220 64.426 63.200 0.009 0.000 0.899 260 S HN 0.952 nan 8.310 nan 0.000 0.542 261 E N 1.822 122.028 120.200 0.010 0.000 2.085 261 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 261 E C 2.148 178.754 176.600 0.010 0.000 0.994 261 E CA 1.335 57.741 56.400 0.010 0.000 0.801 261 E CB -0.595 29.114 29.700 0.014 0.000 0.743 261 E HN 0.873 nan 8.360 nan 0.000 0.453 262 A N 0.834 123.660 122.820 0.010 0.000 1.930 262 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 262 A C 2.008 179.597 177.584 0.008 0.000 1.175 262 A CA 1.711 53.753 52.037 0.009 0.000 0.627 262 A CB -0.553 18.453 19.000 0.010 0.000 0.815 262 A HN 0.420 nan 8.150 nan 0.000 0.443 263 E N 0.023 120.228 120.200 0.008 0.000 2.110 263 E HA -0.079 4.269 4.350 -0.003 0.000 0.193 263 E C 1.972 178.575 176.600 0.006 0.000 0.988 263 E CA 1.234 57.638 56.400 0.007 0.000 0.804 263 E CB -0.291 29.413 29.700 0.006 0.000 0.745 263 E HN 0.514 nan 8.360 nan 0.000 0.458 264 A N 0.115 122.938 122.820 0.006 0.000 1.930 264 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 264 A C 2.344 179.932 177.584 0.006 0.000 1.175 264 A CA 1.579 53.619 52.037 0.005 0.000 0.627 264 A CB -0.823 18.178 19.000 0.003 0.000 0.815 264 A HN 0.324 nan 8.150 nan 0.000 0.443 265 S N -0.524 115.180 115.700 0.007 0.000 2.348 265 S HA -0.204 4.264 4.470 -0.003 0.000 0.221 265 S C 2.201 176.805 174.600 0.007 0.000 1.033 265 S CA 1.493 59.697 58.200 0.007 0.000 1.010 265 S CB -0.353 62.852 63.200 0.008 0.000 0.891 265 S HN 0.613 nan 8.310 nan 0.000 0.442 266 R N 0.374 120.878 120.500 0.007 0.000 2.113 266 R HA -0.092 4.246 4.340 -0.003 0.000 0.244 266 R C 2.487 178.791 176.300 0.007 0.000 1.142 266 R CA 1.912 58.016 56.100 0.007 0.000 0.953 266 R CB -0.335 29.969 30.300 0.007 0.000 0.860 266 R HN 0.414 nan 8.270 nan 0.000 0.438 267 R N -0.717 119.787 120.500 0.007 0.000 2.276 267 R HA 0.040 4.378 4.340 -0.003 0.000 0.203 267 R C 1.026 177.330 176.300 0.007 0.000 1.017 267 R CA 0.586 56.690 56.100 0.007 0.000 1.010 267 R CB 0.300 30.605 30.300 0.007 0.000 0.900 267 R HN 0.459 nan 8.270 nan 0.000 0.469 268 G N 1.505 110.310 108.800 0.007 0.000 2.160 268 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.244 268 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.244 268 G C 0.012 174.916 174.900 0.007 0.000 1.022 268 G CA -0.255 44.849 45.100 0.007 0.000 0.741 268 G HN 0.226 nan 8.290 nan 0.000 0.508 269 I N 0.297 120.871 120.570 0.007 0.000 2.342 269 I HA 0.287 4.455 4.170 -0.003 0.000 0.291 269 I C 0.687 176.806 176.117 0.003 0.000 1.010 269 I CA -0.788 60.516 61.300 0.006 0.000 1.308 269 I CB 1.556 39.559 38.000 0.005 0.000 1.400 269 I HN 0.106 nan 8.210 nan 0.000 0.488 270 Q N 9.313 129.115 119.800 0.003 0.000 2.402 270 Q HA 0.304 4.642 4.340 -0.003 0.000 0.238 270 Q C -2.405 173.588 176.000 -0.012 0.000 1.126 270 Q CA -1.701 54.101 55.803 -0.002 0.000 0.904 270 Q CB 0.325 29.063 28.738 0.001 0.000 1.357 270 Q HN 0.237 nan 8.270 nan 0.000 0.491 271 P HA -0.009 nan 4.420 nan 0.000 0.272 271 P C 0.047 177.316 177.300 -0.052 0.000 1.230 271 P CA -0.518 62.565 63.100 -0.029 0.000 0.788 271 P CB 0.723 32.412 31.700 -0.018 0.000 0.949 272 L N 0.071 121.241 121.223 -0.088 0.000 2.395 272 L HA 0.268 4.606 4.340 -0.003 0.000 0.218 272 L C 1.181 177.995 176.870 -0.093 0.000 1.130 272 L CA 1.191 55.944 54.840 -0.144 0.000 0.826 272 L CB -1.497 40.411 42.059 -0.252 0.000 0.941 272 L HN 0.693 nan 8.230 nan 0.000 0.451 273 G N -1.083 107.687 108.800 -0.049 0.000 2.377 273 G HA2 0.240 4.198 3.960 -0.003 0.000 0.297 273 G HA3 0.240 4.198 3.960 -0.003 0.000 0.297 273 G C -1.284 173.620 174.900 0.007 0.000 1.547 273 G CA -0.922 44.172 45.100 -0.011 0.000 0.833 273 G HN -0.078 nan 8.290 nan 0.000 0.583 274 R N 1.028 121.549 120.500 0.035 0.000 2.312 274 R HA 0.527 4.866 4.340 -0.003 0.000 0.311 274 R C -0.094 176.235 176.300 0.049 0.000 1.004 274 R CA -0.783 55.341 56.100 0.040 0.000 0.902 274 R CB 0.642 30.973 30.300 0.052 0.000 1.073 274 R HN 0.430 nan 8.270 nan 0.000 0.457 275 I N 6.501 127.091 120.570 0.032 0.000 2.406 275 I HA -0.057 4.111 4.170 -0.003 0.000 0.293 275 I C 1.637 177.767 176.117 0.021 0.000 1.101 275 I CA -0.149 61.171 61.300 0.033 0.000 1.334 275 I CB 1.208 39.225 38.000 0.028 0.000 1.421 275 I HN 0.604 nan 8.210 nan 0.000 0.513 276 V N 2.867 122.770 119.914 -0.019 0.000 2.725 276 V HA 0.148 4.266 4.120 -0.003 0.000 0.247 276 V C 0.753 176.763 176.094 -0.140 0.000 1.058 276 V CA 1.126 63.364 62.300 -0.103 0.000 1.080 276 V CB 0.001 31.694 31.823 -0.217 0.000 0.713 276 V HN 0.773 nan 8.190 nan 0.000 0.465 277 S N -0.751 114.887 115.700 -0.104 0.000 2.615 277 S HA 0.631 5.099 4.470 -0.003 0.000 0.268 277 S C -1.451 173.209 174.600 0.100 0.000 1.146 277 S CA -0.270 57.892 58.200 -0.064 0.000 0.818 277 S CB 1.554 64.619 63.200 -0.225 0.000 1.111 277 S HN 1.403 nan 8.310 nan 0.000 0.465 278 W N 0.453 121.711 121.300 -0.069 0.000 3.074 278 W HA 0.842 5.498 4.660 -0.007 0.000 0.332 278 W C -1.770 174.736 176.519 -0.021 0.000 1.253 278 W CA -0.820 56.505 57.345 -0.033 0.000 1.180 278 W CB 0.990 30.441 29.460 -0.016 0.000 1.445 278 W HN 1.509 nan 8.180 nan 0.000 0.573 279 A N 1.253 123.894 122.820 -0.298 0.000 2.604 279 A HA 0.673 4.991 4.320 -0.003 0.000 0.295 279 A C -1.643 175.842 177.584 -0.165 0.000 1.067 279 A CA -0.445 51.252 52.037 -0.566 0.000 0.683 279 A CB 1.702 20.511 19.000 -0.318 0.000 1.281 279 A HN 0.774 nan 8.150 nan 0.000 0.407 280 T N 0.521 114.955 114.554 -0.200 0.000 2.921 280 T HA 0.657 5.005 4.350 -0.003 0.000 0.297 280 T C -1.397 173.296 174.700 -0.013 0.000 1.013 280 T CA -0.252 61.876 62.100 0.046 0.000 0.990 280 T CB 1.024 70.046 68.868 0.257 0.000 1.023 280 T HN 1.199 nan 8.240 nan 0.000 0.447 281 V N 2.795 122.718 119.914 0.015 0.000 3.078 281 V HA 0.887 5.005 4.120 -0.003 0.000 0.311 281 V C 0.757 176.867 176.094 0.026 0.000 1.138 281 V CA -0.868 61.433 62.300 0.003 0.000 1.007 281 V CB 2.259 34.074 31.823 -0.013 0.000 1.045 281 V HN 1.048 nan 8.190 nan 0.000 0.432 282 G N 0.373 109.184 108.800 0.019 0.000 2.461 282 G HA2 0.787 4.746 3.960 -0.003 0.000 0.329 282 G HA3 0.787 4.746 3.960 -0.003 0.000 0.329 282 G C -0.700 174.210 174.900 0.018 0.000 1.170 282 G CA -0.222 44.893 45.100 0.024 0.000 0.935 282 G HN 1.264 nan 8.290 nan 0.000 0.492 283 V N -2.224 117.704 119.914 0.023 0.000 3.165 283 V HA 0.612 4.730 4.120 -0.003 0.000 0.309 283 V C -0.705 175.402 176.094 0.021 0.000 1.267 283 V CA -1.257 61.057 62.300 0.024 0.000 1.067 283 V CB 1.711 33.556 31.823 0.036 0.000 1.082 283 V HN 0.600 nan 8.190 nan 0.000 0.451 284 D N 1.515 121.929 120.400 0.024 0.000 2.458 284 D HA 0.238 4.876 4.640 -0.003 0.000 0.243 284 D C -1.678 174.658 176.300 0.061 0.000 1.146 284 D CA -1.206 52.811 54.000 0.029 0.000 0.877 284 D CB 1.905 42.721 40.800 0.027 0.000 1.176 284 D HN 0.395 nan 8.370 nan 0.000 0.461 285 P HA -0.136 nan 4.420 nan 0.000 0.218 285 P C 1.011 178.416 177.300 0.175 0.000 1.148 285 P CA 1.328 64.542 63.100 0.190 0.000 0.822 285 P CB 0.230 32.127 31.700 0.329 0.000 0.784 286 K N -0.457 119.995 120.400 0.086 0.000 2.280 286 K HA -0.037 4.281 4.320 -0.003 0.000 0.202 286 K C 0.848 177.448 176.600 -0.001 0.000 1.047 286 K CA 1.313 57.588 56.287 -0.020 0.000 0.942 286 K CB -0.195 32.198 32.500 -0.179 0.000 0.739 286 K HN 0.169 nan 8.250 nan 0.000 0.457 287 V N -0.984 118.943 119.914 0.021 0.000 2.727 287 V HA 0.123 4.241 4.120 -0.003 0.000 0.336 287 V C 0.877 176.988 176.094 0.028 0.000 1.228 287 V CA -0.550 61.761 62.300 0.018 0.000 1.270 287 V CB 0.068 31.924 31.823 0.055 0.000 1.486 287 V HN 0.115 nan 8.190 nan 0.000 0.638 288 M N 0.643 120.266 119.600 0.039 0.000 2.267 288 M HA 0.149 4.627 4.480 -0.003 0.000 0.263 288 M C 1.761 178.082 176.300 0.035 0.000 1.063 288 M CA 2.570 57.903 55.300 0.055 0.000 1.090 288 M CB -1.245 31.405 32.600 0.084 0.000 1.392 288 M HN 0.320 nan 8.290 nan 0.000 0.422 289 G N 0.046 108.850 108.800 0.006 0.000 2.535 289 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.218 289 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.218 289 G C 1.514 176.384 174.900 -0.051 0.000 1.122 289 G CA 1.147 46.242 45.100 -0.010 0.000 0.769 289 G HN 0.717 nan 8.290 nan 0.000 0.549 290 T N -2.439 112.092 114.554 -0.039 0.000 3.100 290 T HA 0.234 4.583 4.350 -0.003 0.000 0.253 290 T C 2.318 177.015 174.700 -0.005 0.000 1.118 290 T CA 0.949 63.022 62.100 -0.045 0.000 1.058 290 T CB 0.289 69.179 68.868 0.035 0.000 0.953 290 T HN 0.139 nan 8.240 nan 0.000 0.515 291 G N 2.898 111.709 108.800 0.018 0.000 2.505 291 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.220 291 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.220 291 G C -0.564 174.357 174.900 0.035 0.000 1.145 291 G CA 0.780 45.900 45.100 0.035 0.000 0.761 291 G HN 0.472 nan 8.290 nan 0.000 0.571 292 P HA -0.034 nan 4.420 nan 0.000 0.221 292 P C 1.788 179.104 177.300 0.027 0.000 1.145 292 P CA 0.612 63.749 63.100 0.061 0.000 0.795 292 P CB -0.016 31.738 31.700 0.089 0.000 0.775 293 I N 0.756 121.314 120.570 -0.019 0.000 2.110 293 I HA -0.132 4.036 4.170 -0.003 0.000 0.236 293 I C -0.335 175.765 176.117 -0.028 0.000 1.068 293 I CA 1.822 63.089 61.300 -0.055 0.000 1.333 293 I CB -2.065 35.909 38.000 -0.043 0.000 1.054 293 I HN 0.027 nan 8.210 nan 0.000 0.402 294 P HA -0.168 nan 4.420 nan 0.000 0.217 294 P C 1.383 178.678 177.300 -0.008 0.000 1.150 294 P CA 2.040 65.135 63.100 -0.008 0.000 0.832 294 P CB -0.039 31.660 31.700 -0.001 0.000 0.787 295 A N 0.184 123.011 122.820 0.011 0.000 1.902 295 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 295 A C 2.506 180.108 177.584 0.031 0.000 1.181 295 A CA 2.133 54.181 52.037 0.019 0.000 0.623 295 A CB -1.475 17.559 19.000 0.057 0.000 0.818 295 A HN 0.177 nan 8.150 nan 0.000 0.443 296 S N -0.561 115.176 115.700 0.061 0.000 2.368 296 S HA -0.113 4.355 4.470 -0.003 0.000 0.224 296 S C 2.072 176.710 174.600 0.064 0.000 1.029 296 S CA 1.255 59.520 58.200 0.109 0.000 0.988 296 S CB -0.284 63.021 63.200 0.176 0.000 0.838 296 S HN 0.588 nan 8.310 nan 0.000 0.462 297 R N 1.021 121.528 120.500 0.011 0.000 2.096 297 R HA -0.028 4.311 4.340 -0.003 0.000 0.235 297 R C 2.333 178.627 176.300 -0.012 0.000 1.127 297 R CA 1.227 57.327 56.100 -0.000 0.000 0.968 297 R CB -0.188 30.099 30.300 -0.022 0.000 0.861 297 R HN 0.105 nan 8.270 nan 0.000 0.440 298 K N 0.912 121.291 120.400 -0.034 0.000 2.097 298 K HA -0.014 4.304 4.320 -0.003 0.000 0.205 298 K C 1.819 178.362 176.600 -0.096 0.000 1.050 298 K CA 1.531 57.775 56.287 -0.072 0.000 0.938 298 K CB -0.305 32.136 32.500 -0.098 0.000 0.718 298 K HN 0.136 nan 8.250 nan 0.000 0.442 299 A N 0.695 123.470 122.820 -0.074 0.000 1.902 299 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 299 A C 2.229 179.752 177.584 -0.101 0.000 1.181 299 A CA 1.635 53.618 52.037 -0.090 0.000 0.623 299 A CB -0.740 18.250 19.000 -0.017 0.000 0.818 299 A HN 0.309 nan 8.150 nan 0.000 0.443 300 L N -0.813 120.403 121.223 -0.011 0.000 2.017 300 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 300 L C 2.693 179.550 176.870 -0.022 0.000 1.073 300 L CA 1.963 56.824 54.840 0.034 0.000 0.745 300 L CB -0.520 41.631 42.059 0.153 0.000 0.894 300 L HN 0.644 nan 8.230 nan 0.000 0.432 301 E N 0.400 120.584 120.200 -0.027 0.000 2.085 301 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 301 E C 2.332 178.882 176.600 -0.084 0.000 0.994 301 E CA 1.181 57.559 56.400 -0.037 0.000 0.801 301 E CB 0.066 29.743 29.700 -0.038 0.000 0.743 301 E HN 0.356 nan 8.360 nan 0.000 0.453 302 R N -0.250 120.172 120.500 -0.130 0.000 2.115 302 R HA -0.038 4.300 4.340 -0.003 0.000 0.230 302 R C 2.286 178.462 176.300 -0.207 0.000 1.111 302 R CA 0.965 56.969 56.100 -0.159 0.000 0.976 302 R CB -0.145 30.039 30.300 -0.193 0.000 0.870 302 R HN 0.183 nan 8.270 nan 0.000 0.445 303 A N 0.146 122.769 122.820 -0.327 0.000 2.067 303 A HA 0.119 4.437 4.320 -0.003 0.000 0.217 303 A C 1.471 178.821 177.584 -0.391 0.000 1.156 303 A CA 0.940 52.627 52.037 -0.583 0.000 0.683 303 A CB -0.221 18.012 19.000 -1.277 0.000 0.808 303 A HN 0.435 nan 8.150 nan 0.000 0.455 304 G N -2.664 106.044 108.800 -0.153 0.000 2.198 304 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.257 304 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.257 304 G C -0.344 174.715 174.900 0.265 0.000 1.042 304 G CA 0.298 45.423 45.100 0.041 0.000 0.791 304 G HN 0.360 nan 8.290 nan 0.000 0.502 305 W N 0.173 121.488 121.300 0.026 0.000 2.578 305 W HA 0.698 5.357 4.660 -0.001 0.000 0.346 305 W C 0.637 177.178 176.519 0.037 0.000 1.075 305 W CA -1.748 55.617 57.345 0.034 0.000 1.233 305 W CB 0.989 30.476 29.460 0.046 0.000 1.358 305 W HN 0.036 nan 8.180 nan 0.000 0.574 306 K N 1.717 122.269 120.400 0.254 0.000 2.098 306 K HA 0.300 4.618 4.320 -0.003 0.000 0.257 306 K C 1.294 178.003 176.600 0.181 0.000 0.999 306 K CA -0.676 55.708 56.287 0.162 0.000 0.924 306 K CB 1.361 33.918 32.500 0.096 0.000 1.028 306 K HN 0.312 nan 8.250 nan 0.000 0.466 307 I N 1.153 121.817 120.570 0.157 0.000 2.194 307 I HA -0.264 3.904 4.170 -0.003 0.000 0.246 307 I C 2.135 178.358 176.117 0.176 0.000 1.093 307 I CA 1.769 63.188 61.300 0.199 0.000 1.355 307 I CB -0.389 37.695 38.000 0.140 0.000 1.046 307 I HN 0.932 nan 8.210 nan 0.000 0.413 308 G N -0.057 108.808 108.800 0.109 0.000 2.498 308 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.219 308 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.219 308 G C 1.149 176.057 174.900 0.013 0.000 1.119 308 G CA 0.641 45.782 45.100 0.069 0.000 0.766 308 G HN 0.320 nan 8.290 nan 0.000 0.552 309 D N 0.271 120.660 120.400 -0.019 0.000 2.269 309 D HA 0.003 4.641 4.640 -0.003 0.000 0.208 309 D C 1.293 177.463 176.300 -0.216 0.000 0.963 309 D CA 0.129 54.038 54.000 -0.152 0.000 0.864 309 D CB 0.012 40.650 40.800 -0.270 0.000 0.936 309 D HN 0.257 nan 8.370 nan 0.000 0.505 310 L N 1.557 122.726 121.223 -0.090 0.000 2.453 310 L HA 0.022 4.361 4.340 -0.003 0.000 0.272 310 L C 1.260 178.074 176.870 -0.093 0.000 1.182 310 L CA 0.005 54.791 54.840 -0.088 0.000 0.858 310 L CB 0.741 42.827 42.059 0.044 0.000 1.120 310 L HN -0.185 nan 8.230 nan 0.000 0.474 311 D N 2.227 122.556 120.400 -0.119 0.000 2.355 311 D HA 0.195 4.833 4.640 -0.003 0.000 0.206 311 D C -0.112 176.137 176.300 -0.086 0.000 1.010 311 D CA 0.646 54.590 54.000 -0.093 0.000 0.875 311 D CB 0.930 41.672 40.800 -0.096 0.000 0.966 311 D HN 0.143 nan 8.370 nan 0.000 0.512 312 L N 0.396 121.563 121.223 -0.094 0.000 2.505 312 L HA 0.350 4.688 4.340 -0.003 0.000 0.259 312 L C -1.695 175.086 176.870 -0.149 0.000 0.952 312 L CA -0.720 54.055 54.840 -0.108 0.000 0.840 312 L CB 2.624 44.643 42.059 -0.067 0.000 1.358 312 L HN -0.347 nan 8.230 nan 0.000 0.409 313 V N 3.093 122.865 119.914 -0.236 0.000 2.686 313 V HA 0.573 4.691 4.120 -0.003 0.000 0.306 313 V C -0.946 175.009 176.094 -0.230 0.000 1.065 313 V CA -0.695 61.397 62.300 -0.347 0.000 0.894 313 V CB 2.027 33.338 31.823 -0.853 0.000 1.004 313 V HN 0.634 nan 8.190 nan 0.000 0.424 314 E N 3.326 123.447 120.200 -0.131 0.000 2.102 314 E HA 0.647 4.995 4.350 -0.003 0.000 0.263 314 E C -0.470 176.116 176.600 -0.022 0.000 0.894 314 E CA -0.282 56.087 56.400 -0.051 0.000 0.746 314 E CB 2.094 31.800 29.700 0.011 0.000 1.129 314 E HN 0.778 nan 8.360 nan 0.000 0.416 315 A N 4.082 126.901 122.820 -0.002 0.000 2.291 315 A HA 0.324 4.642 4.320 -0.003 0.000 0.311 315 A C 0.058 177.697 177.584 0.093 0.000 1.224 315 A CA -0.806 51.284 52.037 0.089 0.000 0.821 315 A CB 0.445 19.555 19.000 0.184 0.000 1.172 315 A HN 0.490 nan 8.150 nan 0.000 0.494 316 N N 1.815 120.562 118.700 0.077 0.000 2.458 316 N HA 0.071 4.810 4.740 -0.003 0.000 0.258 316 N C -0.247 175.267 175.510 0.007 0.000 1.219 316 N CA 0.555 53.628 53.050 0.039 0.000 0.902 316 N CB 0.444 38.950 38.487 0.033 0.000 1.076 316 N HN 0.613 nan 8.380 nan 0.000 0.455 317 E N 2.657 122.848 120.200 -0.016 0.000 2.206 317 E HA 0.240 4.589 4.350 -0.003 0.000 0.244 317 E C 0.342 176.817 176.600 -0.209 0.000 1.055 317 E CA -0.493 55.901 56.400 -0.010 0.000 0.970 317 E CB 0.422 30.206 29.700 0.140 0.000 1.256 317 E HN 0.667 nan 8.360 nan 0.000 0.456 318 A N 2.707 125.350 122.820 -0.295 0.000 1.902 318 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 318 A C 0.326 177.385 177.584 -0.875 0.000 1.181 318 A CA 1.200 52.887 52.037 -0.583 0.000 0.623 318 A CB 0.024 18.857 19.000 -0.278 0.000 0.818 318 A HN 0.429 nan 8.150 nan 0.000 0.443 319 F N -4.489 115.406 119.950 -0.092 0.000 2.628 319 F HA 0.560 5.085 4.527 -0.004 0.000 0.309 319 F C 0.998 176.733 175.800 -0.108 0.000 1.108 319 F CA -0.493 57.474 58.000 -0.056 0.000 0.971 319 F CB 1.418 40.374 39.000 -0.074 0.000 1.279 319 F HN 0.049 nan 8.300 nan 0.000 0.441 320 A N 1.754 124.634 122.820 0.100 0.000 1.917 320 A HA -0.081 4.237 4.320 -0.003 0.000 0.219 320 A C 2.265 179.687 177.584 -0.271 0.000 1.182 320 A CA 2.420 54.373 52.037 -0.140 0.000 0.633 320 A CB -1.139 17.901 19.000 0.065 0.000 0.819 320 A HN 0.984 nan 8.150 nan 0.000 0.448 321 A N 0.184 122.957 122.820 -0.079 0.000 1.884 321 A HA -0.302 4.017 4.320 -0.003 0.000 0.219 321 A C 2.155 179.611 177.584 -0.215 0.000 1.197 321 A CA 2.629 54.593 52.037 -0.121 0.000 0.637 321 A CB -0.749 18.206 19.000 -0.076 0.000 0.827 321 A HN 0.767 nan 8.150 nan 0.000 0.450 322 Q N -0.382 119.325 119.800 -0.155 0.000 2.123 322 Q HA 0.278 4.617 4.340 -0.003 0.000 0.199 322 Q C 1.872 177.707 176.000 -0.274 0.000 0.966 322 Q CA 1.928 57.602 55.803 -0.215 0.000 0.845 322 Q CB -1.016 27.664 28.738 -0.097 0.000 0.907 322 Q HN 0.492 nan 8.270 nan 0.000 0.439 323 A N 0.665 123.316 122.820 -0.283 0.000 1.877 323 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 323 A C 2.360 179.712 177.584 -0.387 0.000 1.186 323 A CA 1.474 53.328 52.037 -0.305 0.000 0.620 323 A CB -1.244 17.503 19.000 -0.423 0.000 0.822 323 A HN 0.609 nan 8.150 nan 0.000 0.443 324 C N -1.053 117.909 119.300 -0.563 0.000 2.413 324 C HA 0.015 4.473 4.460 -0.003 0.000 0.276 324 C C 3.326 178.123 174.990 -0.322 0.000 1.248 324 C CA 0.843 59.630 59.018 -0.384 0.000 1.742 324 C CB -1.404 26.141 27.740 -0.324 0.000 2.017 324 C HN 0.705 nan 8.230 nan 0.000 0.481 325 A N 0.120 122.627 122.820 -0.522 0.000 1.902 325 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 325 A C 2.298 179.363 177.584 -0.864 0.000 1.181 325 A CA 2.112 53.522 52.037 -1.045 0.000 0.623 325 A CB -0.750 17.256 19.000 -1.656 0.000 0.818 325 A HN 0.360 nan 8.150 nan 0.000 0.443 326 V N 0.961 120.563 119.914 -0.519 0.000 2.295 326 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 326 V C 2.334 178.287 176.094 -0.234 0.000 1.049 326 V CA 2.238 64.354 62.300 -0.307 0.000 1.024 326 V CB -1.040 30.712 31.823 -0.119 0.000 0.648 326 V HN 0.547 nan 8.190 nan 0.000 0.447 327 N N 0.265 118.922 118.700 -0.071 0.000 2.104 327 N HA -0.158 4.580 4.740 -0.003 0.000 0.190 327 N C 1.798 177.270 175.510 -0.064 0.000 1.024 327 N CA 1.367 54.457 53.050 0.067 0.000 0.853 327 N CB -0.324 38.296 38.487 0.222 0.000 1.008 327 N HN 0.509 nan 8.380 nan 0.000 0.424 328 K N 0.381 120.740 120.400 -0.068 0.000 2.057 328 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 328 K C 1.571 178.192 176.600 0.034 0.000 1.049 328 K CA 1.092 57.392 56.287 0.022 0.000 0.931 328 K CB -0.123 32.446 32.500 0.115 0.000 0.714 328 K HN 0.282 nan 8.250 nan 0.000 0.440 329 D N 1.105 121.501 120.400 -0.007 0.000 2.103 329 D HA -0.111 4.527 4.640 -0.003 0.000 0.199 329 D C 1.999 178.216 176.300 -0.138 0.000 0.978 329 D CA 0.898 54.928 54.000 0.049 0.000 0.829 329 D CB 0.137 41.009 40.800 0.120 0.000 0.981 329 D HN 0.088 nan 8.370 nan 0.000 0.464 330 L N 0.065 121.067 121.223 -0.367 0.000 2.093 330 L HA -0.012 4.327 4.340 -0.003 0.000 0.208 330 L C 2.035 178.651 176.870 -0.422 0.000 1.085 330 L CA 1.201 55.682 54.840 -0.598 0.000 0.755 330 L CB -0.433 40.785 42.059 -1.401 0.000 0.904 330 L HN 0.331 nan 8.230 nan 0.000 0.435 331 G N -1.064 107.547 108.800 -0.316 0.000 2.162 331 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.260 331 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.260 331 G C -0.061 174.865 174.900 0.044 0.000 0.976 331 G CA 0.152 45.202 45.100 -0.083 0.000 0.655 331 G HN 0.352 nan 8.290 nan 0.000 0.533 332 W N 0.879 122.203 121.300 0.041 0.000 2.137 332 W HA 0.589 5.247 4.660 -0.003 0.000 0.344 332 W C 0.091 176.632 176.519 0.036 0.000 1.286 332 W CA -2.221 55.147 57.345 0.038 0.000 1.240 332 W CB 0.187 29.672 29.460 0.041 0.000 1.141 332 W HN 0.112 nan 8.180 nan 0.000 0.579 333 D N 4.180 124.760 120.400 0.299 0.000 2.451 333 D HA -0.014 4.624 4.640 -0.003 0.000 0.254 333 D C -0.919 175.468 176.300 0.144 0.000 1.204 333 D CA -1.634 52.466 54.000 0.167 0.000 0.896 333 D CB 1.126 41.980 40.800 0.090 0.000 1.136 333 D HN 0.170 nan 8.370 nan 0.000 0.499 334 P HA -0.156 nan 4.420 nan 0.000 0.222 334 P C 1.178 178.499 177.300 0.035 0.000 1.147 334 P CA 0.807 63.983 63.100 0.126 0.000 0.790 334 P CB 0.004 31.794 31.700 0.150 0.000 0.780 335 S N 0.399 116.113 115.700 0.022 0.000 2.474 335 S HA -0.105 4.363 4.470 -0.003 0.000 0.235 335 S C 1.810 176.387 174.600 -0.038 0.000 0.997 335 S CA 0.728 58.923 58.200 -0.009 0.000 0.949 335 S CB -1.473 61.726 63.200 -0.002 0.000 0.766 335 S HN 0.374 nan 8.310 nan 0.000 0.517 336 I N -1.145 119.390 120.570 -0.058 0.000 3.875 336 I HA 0.444 4.612 4.170 -0.003 0.000 0.329 336 I C -0.575 175.443 176.117 -0.164 0.000 1.295 336 I CA -0.489 60.751 61.300 -0.100 0.000 1.129 336 I CB 0.380 38.320 38.000 -0.100 0.000 1.008 336 I HN -0.009 nan 8.210 nan 0.000 0.413 337 V N 2.778 122.595 119.914 -0.161 0.000 2.398 337 V HA 0.346 4.464 4.120 -0.003 0.000 0.286 337 V C -0.030 176.006 176.094 -0.095 0.000 1.026 337 V CA -0.609 61.569 62.300 -0.205 0.000 0.868 337 V CB 0.828 32.521 31.823 -0.216 0.000 0.982 337 V HN 0.497 nan 8.190 nan 0.000 0.443 338 N N 2.006 120.659 118.700 -0.078 0.000 2.705 338 N HA -0.157 4.581 4.740 -0.003 0.000 0.255 338 N C 0.997 176.487 175.510 -0.033 0.000 1.008 338 N CA 1.043 54.078 53.050 -0.026 0.000 0.742 338 N CB -0.891 37.596 38.487 0.000 0.000 0.906 338 N HN 0.888 nan 8.380 nan 0.000 0.541 339 V N -2.948 116.943 119.914 -0.039 0.000 2.594 339 V HA -0.122 3.996 4.120 -0.003 0.000 0.253 339 V C 1.392 177.460 176.094 -0.043 0.000 1.069 339 V CA 1.640 63.911 62.300 -0.048 0.000 1.082 339 V CB -0.017 31.775 31.823 -0.052 0.000 0.680 339 V HN 0.306 nan 8.190 nan 0.000 0.469 340 N N 1.494 120.190 118.700 -0.006 0.000 2.295 340 N HA 0.401 5.140 4.740 -0.003 0.000 0.221 340 N C 0.874 176.471 175.510 0.144 0.000 1.129 340 N CA 0.968 54.026 53.050 0.013 0.000 0.836 340 N CB 0.580 39.046 38.487 -0.034 0.000 1.040 340 N HN 0.873 nan 8.380 nan 0.000 0.494 341 G N -0.955 107.881 108.800 0.060 0.000 2.756 341 G HA2 0.077 4.035 3.960 -0.003 0.000 0.678 341 G HA3 0.077 4.035 3.960 -0.003 0.000 0.678 341 G C -0.174 174.765 174.900 0.064 0.000 1.349 341 G CA -0.573 44.553 45.100 0.045 0.000 0.847 341 G HN 0.493 nan 8.290 nan 0.000 0.548 342 G N -2.205 106.614 108.800 0.032 0.000 3.105 342 G HA2 0.826 4.784 3.960 -0.003 0.000 0.277 342 G HA3 0.826 4.784 3.960 -0.003 0.000 0.277 342 G C 1.139 176.070 174.900 0.050 0.000 1.375 342 G CA 0.981 46.111 45.100 0.050 0.000 0.962 342 G HN 2.046 nan 8.290 nan 0.000 0.541 343 A N -0.706 122.141 122.820 0.044 0.000 2.032 343 A HA -0.028 4.290 4.320 -0.003 0.000 0.221 343 A C 2.274 179.905 177.584 0.078 0.000 1.165 343 A CA 1.524 53.583 52.037 0.038 0.000 0.645 343 A CB -0.601 18.363 19.000 -0.060 0.000 0.807 343 A HN 0.536 nan 8.150 nan 0.000 0.453 344 I N -0.669 119.944 120.570 0.072 0.000 2.264 344 I HA -0.317 3.851 4.170 -0.003 0.000 0.248 344 I C 2.858 179.043 176.117 0.114 0.000 1.111 344 I CA 1.263 62.624 61.300 0.101 0.000 1.382 344 I CB -0.221 37.843 38.000 0.106 0.000 1.060 344 I HN 0.398 nan 8.210 nan 0.000 0.418 345 A N 0.341 123.197 122.820 0.060 0.000 1.911 345 A HA 0.048 4.367 4.320 -0.003 0.000 0.212 345 A C 2.183 179.828 177.584 0.101 0.000 1.189 345 A CA 0.859 52.899 52.037 0.005 0.000 0.639 345 A CB -0.416 18.579 19.000 -0.009 0.000 0.839 345 A HN 0.328 nan 8.150 nan 0.000 0.449 346 I N -1.261 119.383 120.570 0.124 0.000 2.852 346 I HA 0.256 4.424 4.170 -0.003 0.000 0.264 346 I C 1.300 177.531 176.117 0.190 0.000 1.179 346 I CA 0.919 62.268 61.300 0.082 0.000 1.480 346 I CB -0.093 37.874 38.000 -0.055 0.000 1.111 346 I HN 0.516 nan 8.210 nan 0.000 0.441 347 G N 0.366 109.304 108.800 0.231 0.000 2.525 347 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.685 347 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.685 347 G C -0.943 173.998 174.900 0.069 0.000 1.290 347 G CA -0.712 44.415 45.100 0.046 0.000 0.915 347 G HN 0.319 nan 8.290 nan 0.000 0.548 348 H N 1.024 120.006 119.070 -0.147 0.000 2.538 348 H HA 0.529 5.083 4.556 -0.003 0.000 0.239 348 H C -2.427 172.839 175.328 -0.103 0.000 1.401 348 H CA -1.533 54.449 56.048 -0.111 0.000 1.499 348 H CB 1.370 31.052 29.762 -0.133 0.000 1.624 348 H HN 0.430 nan 8.280 nan 0.000 0.524 349 P HA 0.100 nan 4.420 nan 0.000 0.274 349 P C 1.193 178.325 177.300 -0.280 0.000 1.470 349 P CA -0.063 62.923 63.100 -0.190 0.000 1.001 349 P CB 0.402 32.046 31.700 -0.094 0.000 1.332 350 I N 2.546 122.894 120.570 -0.371 0.000 2.074 350 I HA -0.314 3.854 4.170 -0.003 0.000 0.238 350 I C 2.497 178.477 176.117 -0.229 0.000 1.037 350 I CA 2.406 63.452 61.300 -0.422 0.000 1.301 350 I CB -1.132 36.712 38.000 -0.261 0.000 1.016 350 I HN 0.335 nan 8.210 nan 0.000 0.400 351 G N -0.404 108.309 108.800 -0.145 0.000 2.484 351 G HA2 -0.026 3.933 3.960 -0.003 0.000 0.218 351 G HA3 -0.026 3.933 3.960 -0.003 0.000 0.218 351 G C 1.695 176.543 174.900 -0.086 0.000 1.130 351 G CA 0.685 45.729 45.100 -0.093 0.000 0.784 351 G HN 0.535 nan 8.290 nan 0.000 0.543 352 A N 0.354 123.115 122.820 -0.097 0.000 2.072 352 A HA 0.264 4.582 4.320 -0.003 0.000 0.216 352 A C 2.554 180.108 177.584 -0.050 0.000 1.156 352 A CA 1.519 53.511 52.037 -0.074 0.000 0.701 352 A CB -0.274 18.679 19.000 -0.078 0.000 0.816 352 A HN 0.227 nan 8.150 nan 0.000 0.458 353 S N 0.067 115.729 115.700 -0.062 0.000 2.365 353 S HA -0.160 4.308 4.470 -0.003 0.000 0.225 353 S C 2.050 176.678 174.600 0.047 0.000 1.039 353 S CA 1.511 59.720 58.200 0.015 0.000 1.033 353 S CB -0.582 62.660 63.200 0.070 0.000 0.887 353 S HN 0.767 nan 8.310 nan 0.000 0.447 354 G N 0.680 109.500 108.800 0.034 0.000 2.422 354 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.218 354 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.218 354 G C 1.458 176.376 174.900 0.029 0.000 1.146 354 G CA 0.886 46.012 45.100 0.042 0.000 0.769 354 G HN 0.593 nan 8.290 nan 0.000 0.547 355 A N 0.098 122.923 122.820 0.008 0.000 2.016 355 A HA 0.173 4.492 4.320 -0.003 0.000 0.217 355 A C 2.341 179.945 177.584 0.032 0.000 1.162 355 A CA 1.255 53.298 52.037 0.010 0.000 0.662 355 A CB -0.302 18.689 19.000 -0.014 0.000 0.812 355 A HN 0.214 nan 8.150 nan 0.000 0.450 356 R N 0.906 121.423 120.500 0.028 0.000 2.070 356 R HA -0.152 4.186 4.340 -0.003 0.000 0.233 356 R C 2.084 178.421 176.300 0.062 0.000 1.137 356 R CA 2.075 58.198 56.100 0.038 0.000 0.945 356 R CB -0.768 29.544 30.300 0.021 0.000 0.845 356 R HN 0.744 nan 8.270 nan 0.000 0.430 357 I N -0.839 119.769 120.570 0.064 0.000 2.315 357 I HA -0.209 3.959 4.170 -0.003 0.000 0.248 357 I C 2.246 178.410 176.117 0.078 0.000 1.117 357 I CA 1.160 62.504 61.300 0.074 0.000 1.404 357 I CB -0.476 37.566 38.000 0.070 0.000 1.071 357 I HN 0.044 nan 8.210 nan 0.000 0.419 358 L N 2.173 123.437 121.223 0.068 0.000 2.012 358 L HA -0.218 4.121 4.340 -0.003 0.000 0.210 358 L C 2.333 179.256 176.870 0.088 0.000 1.073 358 L CA 1.906 56.783 54.840 0.062 0.000 0.748 358 L CB -1.345 40.739 42.059 0.042 0.000 0.891 358 L HN 0.325 nan 8.230 nan 0.000 0.431 359 N N -1.130 117.646 118.700 0.127 0.000 2.061 359 N HA -0.201 4.537 4.740 -0.003 0.000 0.193 359 N C 1.604 177.307 175.510 0.321 0.000 1.030 359 N CA 2.250 55.448 53.050 0.246 0.000 0.856 359 N CB -0.185 38.439 38.487 0.228 0.000 1.023 359 N HN 0.460 nan 8.380 nan 0.000 0.424 360 T N 2.100 116.789 114.554 0.226 0.000 2.746 360 T HA -0.133 4.216 4.350 -0.003 0.000 0.267 360 T C 2.011 176.822 174.700 0.184 0.000 1.039 360 T CA 0.648 62.892 62.100 0.239 0.000 1.142 360 T CB -0.372 68.618 68.868 0.205 0.000 0.866 360 T HN 0.121 nan 8.240 nan 0.000 0.444 361 L N 0.884 122.177 121.223 0.117 0.000 1.989 361 L HA -0.037 4.301 4.340 -0.003 0.000 0.211 361 L C 2.182 179.076 176.870 0.040 0.000 1.071 361 L CA 1.712 56.589 54.840 0.063 0.000 0.749 361 L CB -0.615 41.470 42.059 0.043 0.000 0.890 361 L HN 0.246 nan 8.230 nan 0.000 0.431 362 L N -1.965 119.263 121.223 0.009 0.000 2.056 362 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 362 L C 2.325 179.083 176.870 -0.186 0.000 1.078 362 L CA 1.117 55.880 54.840 -0.127 0.000 0.749 362 L CB -0.517 41.390 42.059 -0.253 0.000 0.901 362 L HN 0.194 nan 8.230 nan 0.000 0.433 363 F N -0.006 119.964 119.950 0.033 0.000 2.367 363 F HA -0.123 4.402 4.527 -0.003 0.000 0.298 363 F C 2.566 178.373 175.800 0.011 0.000 1.094 363 F CA 0.954 58.971 58.000 0.028 0.000 1.409 363 F CB -0.142 38.884 39.000 0.045 0.000 1.064 363 F HN 0.046 nan 8.300 nan 0.000 0.528 364 E N 0.376 120.668 120.200 0.155 0.000 2.112 364 E HA -0.142 4.206 4.350 -0.003 0.000 0.190 364 E C 2.123 178.738 176.600 0.026 0.000 0.979 364 E CA 1.251 57.693 56.400 0.069 0.000 0.814 364 E CB -0.254 29.473 29.700 0.045 0.000 0.762 364 E HN 0.320 nan 8.360 nan 0.000 0.460 365 M N 0.189 119.794 119.600 0.009 0.000 2.080 365 M HA -0.179 4.299 4.480 -0.003 0.000 0.260 365 M C 2.382 178.671 176.300 -0.018 0.000 1.068 365 M CA 1.862 57.153 55.300 -0.016 0.000 1.109 365 M CB -0.270 32.315 32.600 -0.025 0.000 1.342 365 M HN 0.014 nan 8.290 nan 0.000 0.405 366 K N 0.893 121.278 120.400 -0.024 0.000 2.002 366 K HA -0.226 4.093 4.320 -0.003 0.000 0.209 366 K C 2.067 178.674 176.600 0.012 0.000 1.048 366 K CA 1.940 58.217 56.287 -0.016 0.000 0.930 366 K CB -0.143 32.339 32.500 -0.030 0.000 0.714 366 K HN 0.358 nan 8.250 nan 0.000 0.438 367 R N 0.881 121.402 120.500 0.034 0.000 2.115 367 R HA -0.126 4.212 4.340 -0.003 0.000 0.230 367 R C 2.045 178.348 176.300 0.004 0.000 1.111 367 R CA 1.697 57.813 56.100 0.027 0.000 0.976 367 R CB -0.388 29.935 30.300 0.038 0.000 0.870 367 R HN 0.259 nan 8.270 nan 0.000 0.445 368 R N -0.322 120.175 120.500 -0.005 0.000 2.300 368 R HA 0.254 4.592 4.340 -0.003 0.000 0.199 368 R C 0.692 176.981 176.300 -0.018 0.000 0.920 368 R CA 0.481 56.572 56.100 -0.016 0.000 1.046 368 R CB 0.197 30.483 30.300 -0.023 0.000 0.984 368 R HN 0.312 nan 8.270 nan 0.000 0.493 369 G N 0.671 109.461 108.800 -0.016 0.000 2.182 369 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.248 369 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.248 369 G C 0.154 175.036 174.900 -0.029 0.000 1.042 369 G CA 0.031 45.119 45.100 -0.020 0.000 0.775 369 G HN 0.681 nan 8.290 nan 0.000 0.501 370 A N -0.559 122.242 122.820 -0.032 0.000 2.401 370 A HA 0.730 5.048 4.320 -0.003 0.000 0.259 370 A C 1.293 178.848 177.584 -0.048 0.000 1.103 370 A CA 0.503 52.513 52.037 -0.045 0.000 0.789 370 A CB 0.369 19.343 19.000 -0.045 0.000 1.035 370 A HN 0.485 nan 8.150 nan 0.000 0.491 371 R N 0.719 121.176 120.500 -0.071 0.000 2.128 371 R HA 0.076 4.414 4.340 -0.003 0.000 0.211 371 R C -0.164 176.079 176.300 -0.094 0.000 1.067 371 R CA 0.842 56.898 56.100 -0.073 0.000 1.010 371 R CB 0.119 30.362 30.300 -0.095 0.000 0.922 371 R HN 0.658 nan 8.270 nan 0.000 0.457 372 K N 0.260 120.558 120.400 -0.170 0.000 2.397 372 K HA 0.460 4.778 4.320 -0.003 0.000 0.253 372 K C -0.728 175.817 176.600 -0.092 0.000 0.932 372 K CA -0.504 55.629 56.287 -0.257 0.000 0.795 372 K CB 2.399 34.412 32.500 -0.812 0.000 1.159 372 K HN 0.070 nan 8.250 nan 0.000 0.424 373 G N 1.786 110.645 108.800 0.099 0.000 2.642 373 G HA2 0.729 4.688 3.960 -0.003 0.000 0.293 373 G HA3 0.729 4.688 3.960 -0.003 0.000 0.293 373 G C -1.951 173.077 174.900 0.213 0.000 1.341 373 G CA -0.668 44.493 45.100 0.102 0.000 0.916 373 G HN 0.486 nan 8.290 nan 0.000 0.474 374 L N 0.430 121.723 121.223 0.116 0.000 2.455 374 L HA 0.846 5.184 4.340 -0.003 0.000 0.264 374 L C -0.417 176.489 176.870 0.060 0.000 0.968 374 L CA -0.817 54.105 54.840 0.137 0.000 0.827 374 L CB 2.043 44.219 42.059 0.194 0.000 1.317 374 L HN 0.841 nan 8.230 nan 0.000 0.407 375 A N 2.761 125.635 122.820 0.090 0.000 2.331 375 A HA 0.806 5.124 4.320 -0.003 0.000 0.320 375 A C -0.647 177.007 177.584 0.117 0.000 1.138 375 A CA -0.408 51.676 52.037 0.079 0.000 0.790 375 A CB 1.768 20.813 19.000 0.075 0.000 1.206 375 A HN 0.636 nan 8.150 nan 0.000 0.470 376 T N 1.727 116.354 114.554 0.123 0.000 2.956 376 T HA 0.637 4.985 4.350 -0.003 0.000 0.312 376 T C -1.582 173.193 174.700 0.125 0.000 1.151 376 T CA -0.286 61.903 62.100 0.148 0.000 1.024 376 T CB 0.496 69.489 68.868 0.208 0.000 1.140 376 T HN 0.536 nan 8.240 nan 0.000 0.473 377 L N 3.311 124.604 121.223 0.116 0.000 2.371 377 L HA 0.698 5.036 4.340 -0.003 0.000 0.262 377 L C 0.553 177.480 176.870 0.095 0.000 1.006 377 L CA -0.906 53.995 54.840 0.101 0.000 0.818 377 L CB 1.709 43.833 42.059 0.108 0.000 1.354 377 L HN 0.948 nan 8.230 nan 0.000 0.415 378 C N 0.731 120.078 119.300 0.078 0.000 2.580 378 C HA 0.809 5.267 4.460 -0.003 0.000 0.371 378 C C 0.034 175.081 174.990 0.094 0.000 1.308 378 C CA -0.823 58.240 59.018 0.075 0.000 2.428 378 C CB -0.122 27.652 27.740 0.058 0.000 2.529 378 C HN 0.650 nan 8.230 nan 0.000 0.657 379 I N 1.462 122.088 120.570 0.093 0.000 2.610 379 I HA 0.439 4.607 4.170 -0.003 0.000 0.289 379 I C 0.828 177.006 176.117 0.102 0.000 1.163 379 I CA -0.288 61.072 61.300 0.099 0.000 1.044 379 I CB 1.490 39.547 38.000 0.096 0.000 1.251 379 I HN 1.078 nan 8.210 nan 0.000 0.424 380 G N 2.923 111.784 108.800 0.101 0.000 2.391 380 G HA2 0.348 4.307 3.960 -0.003 0.000 0.234 380 G HA3 0.348 4.307 3.960 -0.003 0.000 0.234 380 G C 0.996 175.978 174.900 0.137 0.000 1.284 380 G CA 0.741 45.904 45.100 0.105 0.000 0.873 380 G HN 1.305 nan 8.290 nan 0.000 0.549 381 G N 0.172 109.087 108.800 0.193 0.000 2.157 381 G HA2 0.261 4.219 3.960 -0.003 0.000 0.248 381 G HA3 0.261 4.219 3.960 -0.003 0.000 0.248 381 G C 1.144 176.165 174.900 0.202 0.000 0.979 381 G CA 0.814 46.098 45.100 0.307 0.000 0.650 381 G HN 2.779 nan 8.290 nan 0.000 0.529 382 G N -1.087 107.796 108.800 0.139 0.000 2.756 382 G HA2 0.142 4.100 3.960 -0.003 0.000 0.272 382 G HA3 0.142 4.100 3.960 -0.003 0.000 0.272 382 G C -0.144 174.800 174.900 0.073 0.000 1.128 382 G CA 0.800 45.955 45.100 0.091 0.000 1.145 382 G HN 1.299 nan 8.290 nan 0.000 0.545 383 M N -0.706 118.942 119.600 0.079 0.000 2.683 383 M HA 0.732 5.210 4.480 -0.003 0.000 0.274 383 M C 0.294 176.639 176.300 0.075 0.000 1.272 383 M CA -0.363 54.981 55.300 0.074 0.000 0.833 383 M CB 2.483 35.134 32.600 0.085 0.000 1.708 383 M HN 0.734 nan 8.290 nan 0.000 0.463 384 G N 0.172 109.016 108.800 0.075 0.000 2.612 384 G HA2 0.726 4.684 3.960 -0.003 0.000 0.298 384 G HA3 0.726 4.684 3.960 -0.003 0.000 0.298 384 G C -2.245 172.718 174.900 0.106 0.000 1.336 384 G CA -0.675 44.475 45.100 0.083 0.000 0.953 384 G HN 0.583 nan 8.290 nan 0.000 0.482 385 V N 0.016 120.005 119.914 0.126 0.000 2.789 385 V HA 0.923 5.041 4.120 -0.003 0.000 0.311 385 V C -0.559 175.633 176.094 0.164 0.000 1.073 385 V CA -0.066 62.338 62.300 0.173 0.000 0.921 385 V CB 1.617 33.557 31.823 0.195 0.000 1.009 385 V HN 1.727 nan 8.190 nan 0.000 0.426 386 A N 6.771 129.702 122.820 0.185 0.000 2.539 386 A HA 0.948 5.267 4.320 -0.003 0.000 0.296 386 A C -1.114 176.590 177.584 0.200 0.000 1.073 386 A CA -0.629 51.511 52.037 0.170 0.000 0.700 386 A CB 2.121 21.209 19.000 0.147 0.000 1.296 386 A HN 1.336 nan 8.150 nan 0.000 0.405 387 M N 1.372 121.074 119.600 0.169 0.000 2.378 387 M HA 0.544 5.022 4.480 -0.003 0.000 0.289 387 M C -1.911 174.459 176.300 0.118 0.000 1.136 387 M CA -0.254 55.144 55.300 0.163 0.000 0.917 387 M CB 1.629 34.320 32.600 0.152 0.000 1.669 387 M HN 0.709 nan 8.290 nan 0.000 0.461 388 C N 5.124 124.458 119.300 0.057 0.000 2.341 388 C HA 0.739 5.197 4.460 -0.003 0.000 0.338 388 C C -0.438 174.595 174.990 0.071 0.000 1.257 388 C CA -0.760 58.279 59.018 0.036 0.000 1.883 388 C CB 0.565 28.107 27.740 -0.329 0.000 2.334 388 C HN 0.628 nan 8.230 nan 0.000 0.524 389 I N 2.687 123.393 120.570 0.226 0.000 2.498 389 I HA 0.473 4.641 4.170 -0.003 0.000 0.290 389 I C -0.124 176.190 176.117 0.329 0.000 1.032 389 I CA -0.318 61.098 61.300 0.193 0.000 1.073 389 I CB 1.547 39.616 38.000 0.114 0.000 1.251 389 I HN 0.737 nan 8.210 nan 0.000 0.426 390 E N 3.138 123.500 120.200 0.270 0.000 2.212 390 E HA 0.482 4.830 4.350 -0.003 0.000 0.268 390 E C -0.376 176.289 176.600 0.107 0.000 0.902 390 E CA -0.501 56.039 56.400 0.234 0.000 0.779 390 E CB 1.730 31.617 29.700 0.311 0.000 1.172 390 E HN 0.672 nan 8.360 nan 0.000 0.409 391 S N 4.034 119.768 115.700 0.057 0.000 2.580 391 S HA 0.429 4.897 4.470 -0.003 0.000 0.274 391 S C 0.260 174.875 174.600 0.026 0.000 1.329 391 S CA -0.735 57.478 58.200 0.021 0.000 1.036 391 S CB 0.301 63.500 63.200 -0.002 0.000 0.919 391 S HN 0.483 nan 8.310 nan 0.000 0.515 392 L N 0.000 121.232 121.223 0.015 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 0.000 0.813 392 L CB 0.000 42.071 42.059 0.020 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502