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 2wkt_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 VEAAEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.312 177.300 0.021 0.000 1.155 3 P CA 0.000 nan 63.100 nan 0.000 0.800 3 P CB 0.000 nan 31.700 nan 0.000 0.726 4 S N -0.995 114.716 115.700 0.019 0.000 2.371 4 S HA 0.093 4.562 4.470 -0.003 0.000 0.224 4 S C 0.892 175.500 174.600 0.014 0.000 1.029 4 S CA 1.409 59.619 58.200 0.017 0.000 0.978 4 S CB -0.188 63.023 63.200 0.018 0.000 0.833 4 S HN 0.533 nan 8.310 nan 0.000 0.466 5 I N 2.794 123.373 120.570 0.014 0.000 2.378 5 I HA 0.417 4.585 4.170 -0.003 0.000 0.291 5 I C -0.290 175.830 176.117 0.004 0.000 0.992 5 I CA -0.758 60.547 61.300 0.007 0.000 1.154 5 I CB 1.895 39.897 38.000 0.004 0.000 1.315 5 I HN 0.156 nan 8.210 nan 0.000 0.448 6 V N 4.383 124.296 119.914 -0.000 0.000 2.881 6 V HA 0.632 4.750 4.120 -0.003 0.000 0.316 6 V C -0.137 175.948 176.094 -0.015 0.000 1.070 6 V CA -0.847 61.450 62.300 -0.004 0.000 0.976 6 V CB 1.891 33.712 31.823 -0.003 0.000 1.038 6 V HN 0.482 nan 8.190 nan 0.000 0.446 7 I N 2.885 123.441 120.570 -0.023 0.000 2.291 7 I HA 0.445 4.614 4.170 -0.003 0.000 0.292 7 I C 1.430 177.523 176.117 -0.041 0.000 1.064 7 I CA 0.014 61.293 61.300 -0.035 0.000 1.269 7 I CB 1.364 39.336 38.000 -0.048 0.000 1.418 7 I HN 0.903 nan 8.210 nan 0.000 0.485 8 A N 4.877 127.681 122.820 -0.028 0.000 1.929 8 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 8 A C 0.977 178.544 177.584 -0.027 0.000 1.176 8 A CA 1.404 53.427 52.037 -0.022 0.000 0.628 8 A CB -0.104 18.890 19.000 -0.009 0.000 0.816 8 A HN 0.712 nan 8.150 nan 0.000 0.444 9 S N -3.642 112.045 115.700 -0.023 0.000 2.588 9 S HA 0.749 5.218 4.470 -0.003 0.000 0.269 9 S C -0.741 173.871 174.600 0.019 0.000 1.157 9 S CA -0.174 58.026 58.200 0.000 0.000 0.824 9 S CB 1.191 64.415 63.200 0.040 0.000 1.126 9 S HN 1.649 nan 8.310 nan 0.000 0.464 10 A N 0.213 123.094 122.820 0.102 0.000 2.587 10 A HA 1.058 5.377 4.320 -0.003 0.000 0.293 10 A C -0.665 177.110 177.584 0.318 0.000 1.087 10 A CA -0.504 51.638 52.037 0.176 0.000 0.692 10 A CB 1.131 20.213 19.000 0.136 0.000 1.291 10 A HN 2.378 nan 8.150 nan 0.000 0.407 11 A N 0.531 123.473 122.820 0.204 0.000 2.608 11 A HA 0.904 5.222 4.320 -0.003 0.000 0.292 11 A C -0.738 176.890 177.584 0.073 0.000 1.066 11 A CA -0.239 51.876 52.037 0.129 0.000 0.676 11 A CB 1.288 20.335 19.000 0.078 0.000 1.277 11 A HN 1.899 nan 8.150 nan 0.000 0.413 12 R N -0.459 120.060 120.500 0.032 0.000 2.739 12 R HA 0.772 5.110 4.340 -0.003 0.000 0.271 12 R C -0.298 176.004 176.300 0.004 0.000 1.010 12 R CA -0.057 56.049 56.100 0.009 0.000 0.897 12 R CB 1.115 31.419 30.300 0.007 0.000 1.236 12 R HN 0.947 nan 8.270 nan 0.000 0.466 13 T N -0.497 114.053 114.554 -0.007 0.000 2.813 13 T HA 0.495 4.843 4.350 -0.003 0.000 0.297 13 T C 0.885 175.622 174.700 0.062 0.000 1.036 13 T CA -0.267 61.853 62.100 0.033 0.000 1.044 13 T CB 0.880 69.716 68.868 -0.055 0.000 0.993 13 T HN 0.789 nan 8.240 nan 0.000 0.535 14 A N 1.313 124.211 122.820 0.129 0.000 2.536 14 A HA 0.444 4.763 4.320 -0.003 0.000 0.234 14 A C 0.397 178.057 177.584 0.128 0.000 1.076 14 A CA -0.605 51.484 52.037 0.087 0.000 0.769 14 A CB -0.264 18.789 19.000 0.089 0.000 1.020 14 A HN 0.876 nan 8.150 nan 0.000 0.508 15 V N 1.810 121.740 119.914 0.027 0.000 2.432 15 V HA 0.496 4.615 4.120 -0.003 0.000 0.275 15 V C 1.116 177.206 176.094 -0.007 0.000 1.043 15 V CA 0.198 62.520 62.300 0.037 0.000 0.925 15 V CB 0.861 32.673 31.823 -0.018 0.000 0.985 15 V HN 1.110 nan 8.190 nan 0.000 0.466 16 G N 3.224 112.019 108.800 -0.009 0.000 2.425 16 G HA2 0.450 4.409 3.960 -0.003 0.000 0.302 16 G HA3 0.450 4.409 3.960 -0.003 0.000 0.302 16 G C -0.026 174.824 174.900 -0.084 0.000 1.159 16 G CA -0.328 44.645 45.100 -0.211 0.000 0.865 16 G HN 0.645 nan 8.290 nan 0.000 0.515 17 S N -0.009 115.650 115.700 -0.069 0.000 2.585 17 S HA 0.212 4.681 4.470 -0.003 0.000 0.273 17 S C -0.016 174.614 174.600 0.049 0.000 1.339 17 S CA -0.384 57.818 58.200 0.003 0.000 1.028 17 S CB 0.614 63.874 63.200 0.101 0.000 0.906 17 S HN 0.413 nan 8.310 nan 0.000 0.528 18 F N 3.652 123.542 119.950 -0.100 0.000 2.612 18 F HA -0.011 4.514 4.527 -0.003 0.000 0.389 18 F C 1.152 176.942 175.800 -0.018 0.000 1.055 18 F CA -0.193 57.775 58.000 -0.054 0.000 1.232 18 F CB -0.511 38.461 39.000 -0.046 0.000 1.044 18 F HN 0.632 nan 8.300 nan 0.000 0.560 19 N N 2.823 121.262 118.700 -0.436 0.000 2.710 19 N HA -0.218 4.520 4.740 -0.003 0.000 0.249 19 N C 0.423 175.852 175.510 -0.136 0.000 1.059 19 N CA 0.911 53.771 53.050 -0.317 0.000 0.720 19 N CB -1.294 36.956 38.487 -0.397 0.000 0.983 19 N HN 0.824 nan 8.380 nan 0.000 0.544 20 G N -0.142 108.602 108.800 -0.093 0.000 3.441 20 G HA2 0.545 4.503 3.960 -0.003 0.000 0.195 20 G HA3 0.545 4.503 3.960 -0.003 0.000 0.195 20 G C 1.101 175.926 174.900 -0.124 0.000 1.633 20 G CA 0.442 45.489 45.100 -0.087 0.000 0.895 20 G HN 0.289 nan 8.290 nan 0.000 0.654 21 A N -0.708 121.963 122.820 -0.247 0.000 1.978 21 A HA 0.154 4.473 4.320 -0.003 0.000 0.220 21 A C 1.343 178.803 177.584 -0.207 0.000 1.170 21 A CA 1.334 53.165 52.037 -0.344 0.000 0.636 21 A CB -0.409 18.197 19.000 -0.657 0.000 0.810 21 A HN 0.328 nan 8.150 nan 0.000 0.448 22 F N -1.274 118.652 119.950 -0.041 0.000 2.791 22 F HA 0.501 5.027 4.527 -0.003 0.000 0.308 22 F C 1.851 177.605 175.800 -0.077 0.000 1.138 22 F CA -0.878 57.077 58.000 -0.076 0.000 1.294 22 F CB -0.776 38.127 39.000 -0.162 0.000 0.975 22 F HN 0.192 nan 8.300 nan 0.000 0.512 23 A N 0.430 123.289 122.820 0.065 0.000 1.986 23 A HA -0.200 4.119 4.320 -0.003 0.000 0.220 23 A C 1.715 179.298 177.584 -0.001 0.000 1.171 23 A CA 1.877 53.904 52.037 -0.017 0.000 0.640 23 A CB -0.351 18.616 19.000 -0.056 0.000 0.811 23 A HN 0.369 nan 8.150 nan 0.000 0.451 24 N N -0.460 118.262 118.700 0.038 0.000 2.338 24 N HA 0.090 4.828 4.740 -0.003 0.000 0.251 24 N C -0.950 174.583 175.510 0.038 0.000 1.199 24 N CA 0.128 53.197 53.050 0.030 0.000 0.879 24 N CB 0.870 39.374 38.487 0.030 0.000 1.159 24 N HN 0.191 nan 8.380 nan 0.000 0.514 25 T N 2.540 117.112 114.554 0.030 0.000 2.756 25 T HA 0.336 4.684 4.350 -0.003 0.000 0.290 25 T C -2.537 172.097 174.700 -0.110 0.000 0.985 25 T CA -1.351 60.729 62.100 -0.033 0.000 0.955 25 T CB 2.035 70.840 68.868 -0.105 0.000 0.930 25 T HN -0.048 nan 8.240 nan 0.000 0.451 26 P HA 0.140 nan 4.420 nan 0.000 0.266 26 P C 0.717 177.894 177.300 -0.206 0.000 1.195 26 P CA -0.140 62.898 63.100 -0.103 0.000 0.768 26 P CB 0.485 32.138 31.700 -0.078 0.000 0.838 27 A N 4.084 126.840 122.820 -0.108 0.000 1.903 27 A HA -0.275 4.043 4.320 -0.003 0.000 0.219 27 A C 1.982 179.473 177.584 -0.155 0.000 1.191 27 A CA 2.109 54.065 52.037 -0.136 0.000 0.638 27 A CB -1.819 17.148 19.000 -0.055 0.000 0.823 27 A HN 0.813 nan 8.150 nan 0.000 0.451 28 H N -0.672 118.352 119.070 -0.077 0.000 2.457 28 H HA -0.064 4.490 4.556 -0.003 0.000 0.297 28 H C 1.501 176.805 175.328 -0.041 0.000 1.092 28 H CA 1.463 57.478 56.048 -0.056 0.000 1.309 28 H CB -0.494 29.250 29.762 -0.030 0.000 1.382 28 H HN 0.670 nan 8.280 nan 0.000 0.535 29 E N 0.922 120.755 120.200 -0.611 0.000 2.106 29 E HA -0.057 4.292 4.350 -0.003 0.000 0.192 29 E C 2.607 179.149 176.600 -0.097 0.000 0.984 29 E CA 0.872 57.111 56.400 -0.269 0.000 0.806 29 E CB 0.105 29.699 29.700 -0.177 0.000 0.750 29 E HN 0.450 nan 8.360 nan 0.000 0.458 30 L N 0.330 121.331 121.223 -0.370 0.000 2.056 30 L HA -0.082 4.256 4.340 -0.003 0.000 0.207 30 L C 2.611 179.366 176.870 -0.191 0.000 1.078 30 L CA 1.185 55.739 54.840 -0.476 0.000 0.749 30 L CB -0.692 40.980 42.059 -0.645 0.000 0.901 30 L HN 0.216 nan 8.230 nan 0.000 0.433 31 G N -0.296 108.423 108.800 -0.135 0.000 2.418 31 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 31 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 31 G C 1.804 176.690 174.900 -0.023 0.000 1.158 31 G CA 0.799 45.858 45.100 -0.068 0.000 0.771 31 G HN 0.447 nan 8.290 nan 0.000 0.545 32 A N 0.362 123.185 122.820 0.004 0.000 1.883 32 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 32 A C 2.525 180.127 177.584 0.030 0.000 1.186 32 A CA 2.586 54.640 52.037 0.028 0.000 0.624 32 A CB -1.100 17.930 19.000 0.050 0.000 0.822 32 A HN 0.301 nan 8.150 nan 0.000 0.444 33 T N -0.117 114.471 114.554 0.058 0.000 2.746 33 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 33 T C 1.993 176.717 174.700 0.041 0.000 1.039 33 T CA 2.110 64.253 62.100 0.073 0.000 1.142 33 T CB -0.718 68.267 68.868 0.195 0.000 0.866 33 T HN 0.679 nan 8.240 nan 0.000 0.444 34 V N -0.074 119.850 119.914 0.018 0.000 2.548 34 V HA -0.010 4.108 4.120 -0.003 0.000 0.249 34 V C 2.204 178.302 176.094 0.008 0.000 1.055 34 V CA 1.169 63.474 62.300 0.009 0.000 1.065 34 V CB -0.977 30.838 31.823 -0.012 0.000 0.681 34 V HN 0.468 nan 8.190 nan 0.000 0.462 35 I N 1.134 121.705 120.570 0.001 0.000 2.142 35 I HA -0.196 3.972 4.170 -0.003 0.000 0.240 35 I C 2.853 178.975 176.117 0.008 0.000 1.078 35 I CA 1.953 63.253 61.300 -0.001 0.000 1.343 35 I CB -0.532 37.465 38.000 -0.005 0.000 1.046 35 I HN 0.317 nan 8.210 nan 0.000 0.405 36 S N 0.862 116.570 115.700 0.012 0.000 2.370 36 S HA -0.210 4.259 4.470 -0.003 0.000 0.226 36 S C 2.210 176.821 174.600 0.017 0.000 1.033 36 S CA 1.455 59.662 58.200 0.013 0.000 1.011 36 S CB -0.396 62.810 63.200 0.011 0.000 0.852 36 S HN 0.563 nan 8.310 nan 0.000 0.457 37 A N 1.291 124.125 122.820 0.023 0.000 1.898 37 A HA -0.041 4.278 4.320 -0.003 0.000 0.216 37 A C 2.431 180.039 177.584 0.040 0.000 1.181 37 A CA 1.637 53.692 52.037 0.031 0.000 0.620 37 A CB -0.896 18.125 19.000 0.035 0.000 0.819 37 A HN 0.564 nan 8.150 nan 0.000 0.442 38 V N -2.257 117.679 119.914 0.037 0.000 2.719 38 V HA -0.067 4.051 4.120 -0.003 0.000 0.252 38 V C 2.165 178.278 176.094 0.031 0.000 1.065 38 V CA 1.543 63.869 62.300 0.043 0.000 1.086 38 V CB -0.795 31.049 31.823 0.034 0.000 0.700 38 V HN 0.418 nan 8.190 nan 0.000 0.467 39 L N 0.191 121.427 121.223 0.021 0.000 2.005 39 L HA -0.104 4.235 4.340 -0.003 0.000 0.207 39 L C 2.906 179.788 176.870 0.020 0.000 1.072 39 L CA 2.268 57.118 54.840 0.016 0.000 0.744 39 L CB -0.633 41.433 42.059 0.011 0.000 0.895 39 L HN 0.311 nan 8.230 nan 0.000 0.433 40 E N -0.008 120.205 120.200 0.022 0.000 2.058 40 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 40 E C 2.305 178.923 176.600 0.031 0.000 0.997 40 E CA 1.307 57.721 56.400 0.023 0.000 0.801 40 E CB -0.073 29.640 29.700 0.021 0.000 0.746 40 E HN 0.373 nan 8.360 nan 0.000 0.450 41 R N 0.106 120.632 120.500 0.043 0.000 2.152 41 R HA -0.040 4.299 4.340 -0.003 0.000 0.232 41 R C 2.046 178.374 176.300 0.047 0.000 1.117 41 R CA 1.057 57.192 56.100 0.059 0.000 0.981 41 R CB -0.085 30.272 30.300 0.096 0.000 0.870 41 R HN 0.089 nan 8.270 nan 0.000 0.451 42 A N 0.012 122.853 122.820 0.035 0.000 2.218 42 A HA 0.243 4.562 4.320 -0.003 0.000 0.209 42 A C 1.423 179.019 177.584 0.018 0.000 1.168 42 A CA 0.600 52.652 52.037 0.024 0.000 0.804 42 A CB 0.041 19.051 19.000 0.017 0.000 0.834 42 A HN 0.396 nan 8.150 nan 0.000 0.482 43 G N -1.090 107.722 108.800 0.019 0.000 2.160 43 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.251 43 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.251 43 G C 0.029 174.936 174.900 0.012 0.000 1.008 43 G CA 0.318 45.427 45.100 0.015 0.000 0.724 43 G HN 0.829 nan 8.290 nan 0.000 0.514 44 V N 0.439 120.360 119.914 0.012 0.000 2.435 44 V HA 0.795 4.913 4.120 -0.003 0.000 0.290 44 V C 0.794 176.893 176.094 0.008 0.000 1.030 44 V CA -0.379 61.926 62.300 0.009 0.000 0.881 44 V CB 1.639 33.466 31.823 0.008 0.000 0.983 44 V HN 1.044 nan 8.190 nan 0.000 0.445 45 A N 3.540 126.365 122.820 0.007 0.000 2.354 45 A HA 0.679 4.997 4.320 -0.003 0.000 0.269 45 A C 1.434 179.021 177.584 0.006 0.000 1.109 45 A CA 0.286 52.327 52.037 0.007 0.000 0.800 45 A CB 0.809 19.813 19.000 0.006 0.000 1.045 45 A HN 1.312 nan 8.150 nan 0.000 0.489 46 A N 2.326 125.150 122.820 0.006 0.000 1.978 46 A HA 0.037 4.356 4.320 -0.003 0.000 0.220 46 A C 2.213 179.800 177.584 0.006 0.000 1.170 46 A CA 2.213 54.253 52.037 0.006 0.000 0.636 46 A CB -1.235 17.768 19.000 0.006 0.000 0.810 46 A HN 1.556 nan 8.150 nan 0.000 0.448 47 G N -0.237 108.567 108.800 0.006 0.000 2.517 47 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.222 47 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.222 47 G C 1.235 176.139 174.900 0.007 0.000 1.109 47 G CA 1.098 46.202 45.100 0.006 0.000 0.746 47 G HN 0.740 nan 8.290 nan 0.000 0.576 48 E N -0.524 119.680 120.200 0.006 0.000 2.479 48 E HA 0.169 4.518 4.350 -0.003 0.000 0.193 48 E C 0.190 176.794 176.600 0.007 0.000 1.049 48 E CA -0.448 55.956 56.400 0.007 0.000 0.870 48 E CB 0.689 30.392 29.700 0.006 0.000 0.944 48 E HN 0.214 nan 8.360 nan 0.000 0.492 49 V N 1.998 121.916 119.914 0.006 0.000 2.583 49 V HA -0.001 4.117 4.120 -0.003 0.000 0.287 49 V C 0.769 176.870 176.094 0.011 0.000 1.051 49 V CA 0.208 62.511 62.300 0.005 0.000 1.010 49 V CB 1.282 33.106 31.823 0.002 0.000 0.988 49 V HN 0.177 nan 8.190 nan 0.000 0.478 50 N N 2.340 121.048 118.700 0.014 0.000 2.368 50 N HA 0.117 4.855 4.740 -0.003 0.000 0.178 50 N C 0.277 175.809 175.510 0.036 0.000 1.021 50 N CA 0.225 53.290 53.050 0.024 0.000 0.875 50 N CB 0.586 39.089 38.487 0.027 0.000 1.020 50 N HN 0.788 nan 8.380 nan 0.000 0.433 51 E N 0.125 120.344 120.200 0.031 0.000 2.352 51 E HA 0.324 4.672 4.350 -0.003 0.000 0.280 51 E C -1.834 174.755 176.600 -0.019 0.000 0.930 51 E CA -0.504 55.921 56.400 0.042 0.000 0.765 51 E CB 2.100 31.865 29.700 0.109 0.000 1.219 51 E HN -0.257 nan 8.360 nan 0.000 0.434 52 V N 5.067 124.951 119.914 -0.049 0.000 2.398 52 V HA 0.463 4.581 4.120 -0.003 0.000 0.286 52 V C -0.159 175.762 176.094 -0.288 0.000 1.026 52 V CA -0.441 61.785 62.300 -0.123 0.000 0.868 52 V CB 1.220 32.995 31.823 -0.080 0.000 0.982 52 V HN 0.554 nan 8.190 nan 0.000 0.443 53 I N 6.483 126.814 120.570 -0.397 0.000 2.448 53 I HA 0.446 4.615 4.170 -0.003 0.000 0.281 53 I C -0.883 174.946 176.117 -0.480 0.000 1.027 53 I CA -0.237 60.623 61.300 -0.734 0.000 1.111 53 I CB 1.471 38.953 38.000 -0.863 0.000 1.236 53 I HN 0.347 nan 8.210 nan 0.000 0.452 54 L N 5.544 126.531 121.223 -0.394 0.000 2.319 54 L HA 0.561 4.899 4.340 -0.003 0.000 0.281 54 L C 0.738 177.492 176.870 -0.194 0.000 1.005 54 L CA -0.595 54.103 54.840 -0.236 0.000 0.828 54 L CB 1.880 43.849 42.059 -0.150 0.000 1.227 54 L HN 0.623 nan 8.230 nan 0.000 0.415 55 G N 2.315 111.016 108.800 -0.165 0.000 2.441 55 G HA2 0.331 4.289 3.960 -0.003 0.000 0.243 55 G HA3 0.331 4.289 3.960 -0.003 0.000 0.243 55 G C -0.685 174.168 174.900 -0.078 0.000 1.281 55 G CA 0.060 45.096 45.100 -0.108 0.000 0.854 55 G HN 0.644 nan 8.290 nan 0.000 0.560 56 Q N 1.608 121.378 119.800 -0.050 0.000 2.443 56 Q HA 0.222 4.560 4.340 -0.003 0.000 0.241 56 Q C -0.439 175.549 176.000 -0.020 0.000 0.880 56 Q CA -0.705 55.076 55.803 -0.037 0.000 0.974 56 Q CB 1.709 30.429 28.738 -0.030 0.000 1.482 56 Q HN 0.302 nan 8.270 nan 0.000 0.448 57 V N 4.052 123.953 119.914 -0.022 0.000 2.878 57 V HA 0.076 4.194 4.120 -0.003 0.000 0.250 57 V C 0.607 176.697 176.094 -0.007 0.000 1.075 57 V CA 0.868 63.161 62.300 -0.012 0.000 1.096 57 V CB 0.222 32.035 31.823 -0.016 0.000 0.724 57 V HN 0.663 nan 8.190 nan 0.000 0.467 58 L N 2.233 123.452 121.223 -0.006 0.000 2.581 58 L HA 0.336 4.674 4.340 -0.003 0.000 0.241 58 L C -1.842 175.032 176.870 0.007 0.000 1.265 58 L CA -0.673 54.167 54.840 0.001 0.000 0.954 58 L CB 1.334 43.396 42.059 0.005 0.000 1.269 58 L HN 0.133 nan 8.230 nan 0.000 0.475 59 P HA 0.098 nan 4.420 nan 0.000 0.261 59 P C 0.640 177.951 177.300 0.019 0.000 1.268 59 P CA 0.030 63.139 63.100 0.015 0.000 0.833 59 P CB 0.570 32.278 31.700 0.013 0.000 1.231 60 A N 0.759 123.589 122.820 0.017 0.000 2.567 60 A HA 0.362 4.681 4.320 -0.003 0.000 0.240 60 A C 1.616 179.216 177.584 0.027 0.000 1.053 60 A CA 1.016 53.066 52.037 0.021 0.000 0.755 60 A CB -1.187 17.825 19.000 0.020 0.000 0.978 60 A HN 0.394 nan 8.150 nan 0.000 0.507 61 G N 1.374 110.190 108.800 0.027 0.000 2.205 61 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.261 61 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.261 61 G C 0.769 175.687 174.900 0.031 0.000 0.980 61 G CA 0.936 46.055 45.100 0.031 0.000 0.632 61 G HN 0.942 nan 8.290 nan 0.000 0.533 62 E N 0.402 120.619 120.200 0.029 0.000 2.435 62 E HA 0.403 4.752 4.350 -0.003 0.000 0.195 62 E C 1.463 178.061 176.600 -0.003 0.000 1.029 62 E CA 1.117 57.537 56.400 0.034 0.000 0.865 62 E CB -0.141 29.591 29.700 0.053 0.000 0.833 62 E HN 1.753 nan 8.360 nan 0.000 0.510 63 G N 0.663 109.458 108.800 -0.008 0.000 2.710 63 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.668 63 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.668 63 G C -0.882 173.998 174.900 -0.034 0.000 1.320 63 G CA -0.525 44.560 45.100 -0.025 0.000 0.860 63 G HN 0.233 nan 8.290 nan 0.000 0.538 64 Q N 0.359 120.138 119.800 -0.034 0.000 2.262 64 Q HA 0.162 4.500 4.340 -0.003 0.000 0.298 64 Q C 1.037 177.018 176.000 -0.032 0.000 1.083 64 Q CA 0.819 56.607 55.803 -0.025 0.000 0.962 64 Q CB 0.132 28.857 28.738 -0.022 0.000 1.104 64 Q HN 0.927 nan 8.270 nan 0.000 0.376 65 N N 3.643 122.337 118.700 -0.010 0.000 2.607 65 N HA -0.168 4.571 4.740 -0.003 0.000 0.285 65 N C -2.378 173.117 175.510 -0.024 0.000 1.151 65 N CA 0.027 53.078 53.050 0.003 0.000 0.749 65 N CB -0.134 38.366 38.487 0.021 0.000 0.923 65 N HN 0.405 nan 8.380 nan 0.000 0.552 66 P HA -0.121 nan 4.420 nan 0.000 0.218 66 P C 1.173 178.465 177.300 -0.012 0.000 1.146 66 P CA 1.999 65.075 63.100 -0.040 0.000 0.813 66 P CB -0.003 31.703 31.700 0.010 0.000 0.778 67 A N 0.009 122.823 122.820 -0.009 0.000 1.908 67 A HA -0.263 4.055 4.320 -0.003 0.000 0.218 67 A C 2.402 179.978 177.584 -0.012 0.000 1.181 67 A CA 2.191 54.215 52.037 -0.022 0.000 0.627 67 A CB -1.141 17.829 19.000 -0.049 0.000 0.818 67 A HN 0.041 nan 8.150 nan 0.000 0.445 68 R N 0.030 120.527 120.500 -0.004 0.000 2.096 68 R HA -0.126 4.212 4.340 -0.003 0.000 0.235 68 R C 2.236 178.523 176.300 -0.021 0.000 1.127 68 R CA 2.064 58.163 56.100 -0.003 0.000 0.968 68 R CB -0.587 29.717 30.300 0.005 0.000 0.861 68 R HN 0.709 nan 8.270 nan 0.000 0.440 69 Q N -0.510 119.251 119.800 -0.064 0.000 2.124 69 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 69 Q C 2.132 178.150 176.000 0.029 0.000 0.977 69 Q CA 1.650 57.387 55.803 -0.110 0.000 0.850 69 Q CB -0.242 28.244 28.738 -0.420 0.000 0.901 69 Q HN 0.473 nan 8.270 nan 0.000 0.429 70 A N 1.280 124.144 122.820 0.074 0.000 1.902 70 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 70 A C 2.323 179.937 177.584 0.050 0.000 1.181 70 A CA 1.619 53.718 52.037 0.103 0.000 0.623 70 A CB -0.753 18.284 19.000 0.062 0.000 0.818 70 A HN 0.394 nan 8.150 nan 0.000 0.443 71 A N -0.964 121.869 122.820 0.022 0.000 1.898 71 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 71 A C 2.190 179.784 177.584 0.017 0.000 1.181 71 A CA 1.829 53.873 52.037 0.011 0.000 0.620 71 A CB -0.465 18.536 19.000 0.002 0.000 0.819 71 A HN 0.414 nan 8.150 nan 0.000 0.442 72 M N -0.627 118.983 119.600 0.017 0.000 2.117 72 M HA -0.112 4.366 4.480 -0.003 0.000 0.262 72 M C 2.077 178.393 176.300 0.026 0.000 1.065 72 M CA 1.816 57.126 55.300 0.016 0.000 1.114 72 M CB -0.974 31.630 32.600 0.008 0.000 1.361 72 M HN 0.382 nan 8.290 nan 0.000 0.408 73 K N 0.988 121.416 120.400 0.047 0.000 2.097 73 K HA 0.001 4.319 4.320 -0.003 0.000 0.206 73 K C 1.727 178.348 176.600 0.035 0.000 1.049 73 K CA 1.693 58.014 56.287 0.056 0.000 0.933 73 K CB -0.566 31.995 32.500 0.103 0.000 0.717 73 K HN 0.242 nan 8.250 nan 0.000 0.442 74 A N -0.625 122.214 122.820 0.031 0.000 2.209 74 A HA 0.201 4.520 4.320 -0.003 0.000 0.212 74 A C 1.409 179.001 177.584 0.013 0.000 1.158 74 A CA 1.090 53.139 52.037 0.019 0.000 0.742 74 A CB -0.778 18.232 19.000 0.015 0.000 0.790 74 A HN 0.564 nan 8.150 nan 0.000 0.472 75 G N -1.651 107.157 108.800 0.014 0.000 2.143 75 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.249 75 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.249 75 G C 0.204 175.109 174.900 0.009 0.000 0.981 75 G CA 0.099 45.205 45.100 0.010 0.000 0.665 75 G HN 0.777 nan 8.290 nan 0.000 0.528 76 V N 2.373 122.292 119.914 0.009 0.000 2.673 76 V HA 0.305 4.424 4.120 -0.003 0.000 0.303 76 V C -0.836 175.263 176.094 0.009 0.000 1.046 76 V CA -0.590 61.715 62.300 0.008 0.000 1.126 76 V CB 0.881 32.708 31.823 0.006 0.000 0.934 76 V HN 0.260 nan 8.190 nan 0.000 0.487 77 P HA 0.088 nan 4.420 nan 0.000 0.272 77 P C 0.449 177.755 177.300 0.011 0.000 1.230 77 P CA -0.328 62.777 63.100 0.009 0.000 0.788 77 P CB 0.393 32.098 31.700 0.009 0.000 0.949 78 Q N 0.650 120.456 119.800 0.009 0.000 2.291 78 Q HA -0.187 4.152 4.340 -0.003 0.000 0.205 78 Q C 0.772 176.779 176.000 0.012 0.000 0.970 78 Q CA 1.575 57.384 55.803 0.010 0.000 0.876 78 Q CB -0.438 28.304 28.738 0.007 0.000 0.935 78 Q HN 0.346 nan 8.270 nan 0.000 0.455 79 E N 1.586 121.793 120.200 0.011 0.000 2.274 79 E HA 0.073 4.422 4.350 -0.003 0.000 0.194 79 E C 0.582 177.192 176.600 0.017 0.000 0.996 79 E CA 0.787 57.194 56.400 0.012 0.000 0.840 79 E CB -0.064 29.642 29.700 0.010 0.000 0.772 79 E HN 0.532 nan 8.360 nan 0.000 0.491 80 A N 0.796 123.628 122.820 0.019 0.000 2.346 80 A HA 0.403 4.721 4.320 -0.003 0.000 0.255 80 A C 0.700 178.306 177.584 0.038 0.000 1.113 80 A CA 0.144 52.198 52.037 0.027 0.000 0.798 80 A CB 0.125 19.139 19.000 0.023 0.000 1.073 80 A HN 0.206 nan 8.150 nan 0.000 0.502 81 T N -2.714 111.875 114.554 0.058 0.000 2.927 81 T HA 0.831 5.179 4.350 -0.003 0.000 0.286 81 T C -0.430 174.337 174.700 0.112 0.000 1.040 81 T CA -0.153 61.999 62.100 0.087 0.000 1.010 81 T CB 1.735 70.668 68.868 0.108 0.000 1.177 81 T HN 2.127 nan 8.240 nan 0.000 0.546 82 A N 0.874 123.790 122.820 0.160 0.000 2.566 82 A HA 0.728 5.046 4.320 -0.003 0.000 0.297 82 A C -1.682 176.068 177.584 0.278 0.000 1.059 82 A CA -1.093 51.026 52.037 0.136 0.000 0.691 82 A CB 1.253 20.278 19.000 0.043 0.000 1.282 82 A HN 1.128 nan 8.150 nan 0.000 0.401 83 W N 0.839 122.127 121.300 -0.021 0.000 3.074 83 W HA 0.770 5.430 4.660 0.000 0.000 0.332 83 W C -0.339 176.167 176.519 -0.023 0.000 1.253 83 W CA -0.911 56.420 57.345 -0.022 0.000 1.180 83 W CB 0.998 30.445 29.460 -0.022 0.000 1.445 83 W HN 1.326 nan 8.180 nan 0.000 0.573 84 G N 1.033 109.955 108.800 0.203 0.000 2.498 84 G HA2 0.825 4.783 3.960 -0.003 0.000 0.312 84 G HA3 0.825 4.783 3.960 -0.003 0.000 0.312 84 G C -1.312 173.688 174.900 0.167 0.000 1.230 84 G CA -1.089 44.034 45.100 0.040 0.000 0.968 84 G HN 0.575 nan 8.290 nan 0.000 0.481 85 M N -0.402 119.232 119.600 0.057 0.000 2.664 85 M HA 0.697 5.175 4.480 -0.003 0.000 0.279 85 M C -1.336 174.991 176.300 0.046 0.000 1.275 85 M CA -1.255 54.118 55.300 0.122 0.000 0.829 85 M CB 2.239 34.954 32.600 0.192 0.000 1.727 85 M HN 0.373 nan 8.290 nan 0.000 0.459 86 N N 0.560 119.296 118.700 0.060 0.000 2.558 86 N HA 0.332 5.070 4.740 -0.003 0.000 0.285 86 N C -1.911 173.625 175.510 0.044 0.000 1.112 86 N CA -0.139 52.933 53.050 0.035 0.000 0.857 86 N CB 1.741 40.246 38.487 0.029 0.000 1.376 86 N HN 0.913 nan 8.380 nan 0.000 0.526 87 Q N 5.285 125.107 119.800 0.038 0.000 2.318 87 Q HA 0.389 4.727 4.340 -0.003 0.000 0.371 87 Q C -0.418 175.610 176.000 0.047 0.000 0.896 87 Q CA -0.387 55.448 55.803 0.053 0.000 1.134 87 Q CB -0.058 28.718 28.738 0.064 0.000 1.329 87 Q HN 0.764 nan 8.270 nan 0.000 0.413 91 S N 0.892 116.589 115.700 -0.005 0.000 2.359 91 S HA -0.063 4.405 4.470 -0.003 0.000 0.224 91 S C 2.466 177.029 174.600 -0.061 0.000 1.035 91 S CA 1.888 60.070 58.200 -0.030 0.000 1.018 91 S CB -0.461 62.718 63.200 -0.036 0.000 0.876 91 S HN 0.669 nan 8.310 nan 0.000 0.448 92 G N 0.838 109.600 108.800 -0.063 0.000 2.432 92 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.219 92 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.219 92 G C 1.362 176.221 174.900 -0.069 0.000 1.135 92 G CA 0.664 45.719 45.100 -0.076 0.000 0.767 92 G HN 0.399 nan 8.290 nan 0.000 0.550 93 L N -0.013 121.185 121.223 -0.043 0.000 2.168 93 L HA 0.351 4.689 4.340 -0.003 0.000 0.203 93 L C 2.654 179.479 176.870 -0.074 0.000 1.078 93 L CA 1.162 55.981 54.840 -0.034 0.000 0.780 93 L CB -0.402 41.668 42.059 0.018 0.000 0.939 93 L HN 0.134 nan 8.230 nan 0.000 0.451 94 R N 0.487 120.945 120.500 -0.070 0.000 2.091 94 R HA -0.125 4.213 4.340 -0.003 0.000 0.238 94 R C 2.151 178.328 176.300 -0.204 0.000 1.136 94 R CA 1.816 57.835 56.100 -0.135 0.000 0.959 94 R CB -0.985 29.279 30.300 -0.059 0.000 0.856 94 R HN 0.440 nan 8.270 nan 0.000 0.437 95 A N -0.312 122.403 122.820 -0.175 0.000 1.917 95 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 95 A C 2.363 179.809 177.584 -0.230 0.000 1.182 95 A CA 1.987 53.882 52.037 -0.237 0.000 0.633 95 A CB -0.817 18.034 19.000 -0.247 0.000 0.819 95 A HN 0.207 nan 8.150 nan 0.000 0.448 96 V N -0.370 119.432 119.914 -0.186 0.000 2.295 96 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 96 V C 3.053 179.017 176.094 -0.216 0.000 1.049 96 V CA 1.991 64.192 62.300 -0.164 0.000 1.024 96 V CB -1.235 30.523 31.823 -0.108 0.000 0.648 96 V HN 0.634 nan 8.190 nan 0.000 0.447 97 A N -0.367 122.258 122.820 -0.326 0.000 1.933 97 A HA -0.136 4.183 4.320 -0.003 0.000 0.218 97 A C 2.210 179.490 177.584 -0.507 0.000 1.175 97 A CA 1.656 53.347 52.037 -0.576 0.000 0.628 97 A CB -0.519 17.776 19.000 -1.173 0.000 0.814 97 A HN 0.508 nan 8.150 nan 0.000 0.444 98 L N -0.736 120.262 121.223 -0.375 0.000 2.046 98 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 98 L C 2.838 179.656 176.870 -0.086 0.000 1.077 98 L CA 1.103 55.837 54.840 -0.176 0.000 0.747 98 L CB -0.800 41.232 42.059 -0.046 0.000 0.896 98 L HN 0.487 nan 8.230 nan 0.000 0.432 99 G N -0.366 108.356 108.800 -0.130 0.000 2.421 99 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.216 99 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.216 99 G C 1.605 176.469 174.900 -0.060 0.000 1.171 99 G CA 0.734 45.784 45.100 -0.084 0.000 0.775 99 G HN 0.191 nan 8.290 nan 0.000 0.543 100 M N 0.603 120.146 119.600 -0.095 0.000 2.108 100 M HA -0.129 4.350 4.480 -0.003 0.000 0.261 100 M C 2.493 178.772 176.300 -0.036 0.000 1.066 100 M CA 1.820 57.081 55.300 -0.065 0.000 1.107 100 M CB -0.787 31.763 32.600 -0.084 0.000 1.356 100 M HN 0.363 nan 8.290 nan 0.000 0.406 101 Q N -0.103 119.665 119.800 -0.052 0.000 2.084 101 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 101 Q C 2.024 178.037 176.000 0.023 0.000 0.978 101 Q CA 1.701 57.505 55.803 0.000 0.000 0.844 101 Q CB -0.267 28.474 28.738 0.005 0.000 0.898 101 Q HN 0.580 nan 8.270 nan 0.000 0.426 102 Q N 0.408 120.227 119.800 0.032 0.000 2.112 102 Q HA -0.182 4.156 4.340 -0.003 0.000 0.206 102 Q C 2.090 178.108 176.000 0.029 0.000 0.987 102 Q CA 1.423 57.253 55.803 0.046 0.000 0.858 102 Q CB -0.354 28.427 28.738 0.072 0.000 0.905 102 Q HN 0.514 nan 8.270 nan 0.000 0.420 103 I N 0.462 121.043 120.570 0.018 0.000 2.333 103 I HA -0.156 4.012 4.170 -0.003 0.000 0.246 103 I C 2.380 178.507 176.117 0.017 0.000 1.106 103 I CA 0.840 62.149 61.300 0.015 0.000 1.411 103 I CB -0.483 37.521 38.000 0.007 0.000 1.082 103 I HN 0.043 nan 8.210 nan 0.000 0.420 104 A N 0.820 123.652 122.820 0.020 0.000 1.978 104 A HA -0.216 4.103 4.320 -0.003 0.000 0.220 104 A C 2.300 179.900 177.584 0.026 0.000 1.170 104 A CA 2.349 54.402 52.037 0.026 0.000 0.636 104 A CB -1.127 17.896 19.000 0.038 0.000 0.810 104 A HN 0.530 nan 8.150 nan 0.000 0.448 105 T N -4.511 110.059 114.554 0.026 0.000 3.144 105 T HA 0.411 4.759 4.350 -0.003 0.000 0.249 105 T C 1.257 175.968 174.700 0.018 0.000 1.089 105 T CA 0.991 63.105 62.100 0.023 0.000 0.989 105 T CB -0.048 68.834 68.868 0.025 0.000 0.992 105 T HN 1.712 nan 8.240 nan 0.000 0.540 106 G N 1.474 110.285 108.800 0.018 0.000 2.143 106 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.248 106 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.248 106 G C 0.420 175.329 174.900 0.015 0.000 0.991 106 G CA 0.286 45.395 45.100 0.015 0.000 0.689 106 G HN 0.543 nan 8.290 nan 0.000 0.522 107 D N -0.045 120.366 120.400 0.018 0.000 2.366 107 D HA 0.461 5.099 4.640 -0.003 0.000 0.205 107 D C 1.318 177.633 176.300 0.024 0.000 1.022 107 D CA 1.320 55.332 54.000 0.019 0.000 0.868 107 D CB 0.616 41.428 40.800 0.019 0.000 0.953 107 D HN 0.950 nan 8.370 nan 0.000 0.514 108 A N -0.782 122.053 122.820 0.025 0.000 2.609 108 A HA 0.561 4.880 4.320 -0.003 0.000 0.291 108 A C 0.308 177.903 177.584 0.018 0.000 1.096 108 A CA -0.395 51.657 52.037 0.025 0.000 0.684 108 A CB 1.465 20.487 19.000 0.036 0.000 1.282 108 A HN -0.119 nan 8.150 nan 0.000 0.412 109 S N -0.494 115.215 115.700 0.015 0.000 2.527 109 S HA 0.389 4.857 4.470 -0.003 0.000 0.227 109 S C 0.245 174.849 174.600 0.007 0.000 1.059 109 S CA 0.499 58.705 58.200 0.010 0.000 0.919 109 S CB 0.106 63.312 63.200 0.009 0.000 0.805 109 S HN 0.533 nan 8.310 nan 0.000 0.500 110 I N 2.727 123.301 120.570 0.007 0.000 2.478 110 I HA 0.411 4.579 4.170 -0.003 0.000 0.287 110 I C -1.524 174.592 176.117 -0.001 0.000 1.042 110 I CA -0.419 60.882 61.300 0.002 0.000 1.067 110 I CB 1.911 39.913 38.000 0.002 0.000 1.233 110 I HN 0.050 nan 8.210 nan 0.000 0.431 111 I N 6.602 127.165 120.570 -0.012 0.000 2.545 111 I HA 0.427 4.595 4.170 -0.003 0.000 0.292 111 I C -0.232 175.861 176.117 -0.040 0.000 1.040 111 I CA -0.862 60.423 61.300 -0.025 0.000 1.068 111 I CB 2.361 40.342 38.000 -0.032 0.000 1.251 111 I HN 0.107 nan 8.210 nan 0.000 0.424 112 V N 4.938 124.820 119.914 -0.053 0.000 2.370 112 V HA 0.789 4.907 4.120 -0.003 0.000 0.283 112 V C 0.235 176.265 176.094 -0.107 0.000 1.023 112 V CA -0.445 61.817 62.300 -0.063 0.000 0.857 112 V CB 1.375 33.170 31.823 -0.047 0.000 0.985 112 V HN 0.897 nan 8.190 nan 0.000 0.443 113 A N 3.535 126.288 122.820 -0.111 0.000 2.435 113 A HA 1.059 5.377 4.320 -0.003 0.000 0.304 113 A C 0.148 177.656 177.584 -0.127 0.000 1.064 113 A CA 0.113 52.056 52.037 -0.157 0.000 0.727 113 A CB 2.152 21.049 19.000 -0.173 0.000 1.284 113 A HN 1.430 nan 8.150 nan 0.000 0.415 114 G N -0.553 108.159 108.800 -0.147 0.000 2.512 114 G HA2 0.642 4.600 3.960 -0.003 0.000 0.181 114 G HA3 0.642 4.600 3.960 -0.003 0.000 0.181 114 G C -0.212 174.614 174.900 -0.122 0.000 1.173 114 G CA 0.478 45.511 45.100 -0.112 0.000 0.988 114 G HN 2.014 nan 8.290 nan 0.000 0.485 115 G N -0.724 108.016 108.800 -0.101 0.000 2.684 115 G HA2 0.801 4.759 3.960 -0.003 0.000 0.290 115 G HA3 0.801 4.759 3.960 -0.003 0.000 0.290 115 G C -0.729 174.114 174.900 -0.095 0.000 1.425 115 G CA 0.067 45.106 45.100 -0.102 0.000 0.822 115 G HN 1.593 nan 8.290 nan 0.000 0.482 116 M N -0.620 118.925 119.600 -0.092 0.000 2.465 116 M HA 0.900 5.378 4.480 -0.003 0.000 0.284 116 M C -1.845 174.404 176.300 -0.086 0.000 1.212 116 M CA -0.946 54.296 55.300 -0.098 0.000 0.910 116 M CB 2.769 35.311 32.600 -0.097 0.000 1.725 116 M HN 0.482 nan 8.290 nan 0.000 0.477 117 E N 0.791 120.936 120.200 -0.092 0.000 2.347 117 E HA 0.480 4.828 4.350 -0.003 0.000 0.285 117 E C -1.995 174.571 176.600 -0.056 0.000 0.925 117 E CA -0.152 56.209 56.400 -0.065 0.000 0.779 117 E CB 2.520 32.181 29.700 -0.064 0.000 1.233 117 E HN 0.718 nan 8.360 nan 0.000 0.414 118 S N 5.007 120.688 115.700 -0.032 0.000 2.528 118 S HA 0.306 4.775 4.470 -0.003 0.000 0.303 118 S C 0.682 175.312 174.600 0.049 0.000 1.123 118 S CA -0.386 57.812 58.200 -0.002 0.000 1.138 118 S CB 0.175 63.361 63.200 -0.024 0.000 0.984 118 S HN 0.702 nan 8.310 nan 0.000 0.474 119 M N 2.487 122.148 119.600 0.101 0.000 2.319 119 M HA -0.020 4.458 4.480 -0.003 0.000 0.265 119 M C 2.171 178.654 176.300 0.305 0.000 1.068 119 M CA 0.907 56.319 55.300 0.186 0.000 1.118 119 M CB -0.304 32.402 32.600 0.176 0.000 1.395 119 M HN 0.539 nan 8.290 nan 0.000 0.435 120 S N 0.390 116.205 115.700 0.192 0.000 2.368 120 S HA -0.005 4.464 4.470 -0.003 0.000 0.225 120 S C 1.766 176.347 174.600 -0.032 0.000 1.030 120 S CA 1.079 59.240 58.200 -0.065 0.000 0.999 120 S CB -0.081 63.040 63.200 -0.132 0.000 0.844 120 S HN 0.426 nan 8.310 nan 0.000 0.459 121 M N 1.057 120.666 119.600 0.015 0.000 2.618 121 M HA 0.260 4.739 4.480 -0.003 0.000 0.240 121 M C 0.754 177.076 176.300 0.037 0.000 1.123 121 M CA -0.081 55.230 55.300 0.018 0.000 1.060 121 M CB -1.323 31.286 32.600 0.015 0.000 1.535 121 M HN 0.147 nan 8.290 nan 0.000 0.507 122 A N 3.595 126.448 122.820 0.055 0.000 2.524 122 A HA 0.321 4.639 4.320 -0.003 0.000 0.250 122 A C -1.940 175.663 177.584 0.031 0.000 1.078 122 A CA -0.659 51.404 52.037 0.043 0.000 0.761 122 A CB -0.652 18.378 19.000 0.051 0.000 1.012 122 A HN 0.173 nan 8.150 nan 0.000 0.500 123 P HA 0.419 nan 4.420 nan 0.000 0.284 123 P C -0.850 176.439 177.300 -0.017 0.000 1.287 123 P CA -0.440 62.694 63.100 0.056 0.000 0.824 123 P CB 0.789 32.532 31.700 0.071 0.000 1.180 124 H N -1.339 117.766 119.070 0.058 0.000 2.482 124 H HA 0.492 5.047 4.556 -0.002 0.000 0.344 124 H C 0.257 175.627 175.328 0.070 0.000 1.151 124 H CA 0.173 56.259 56.048 0.063 0.000 1.300 124 H CB 0.583 30.379 29.762 0.056 0.000 1.494 124 H HN 0.641 nan 8.280 nan 0.000 0.542 125 C N 0.696 120.104 119.300 0.180 0.000 3.291 125 C HA 0.978 5.437 4.460 -0.003 0.000 0.316 125 C C -1.120 173.974 174.990 0.174 0.000 1.391 125 C CA -0.579 58.528 59.018 0.148 0.000 1.394 125 C CB 0.746 28.543 27.740 0.095 0.000 1.744 125 C HN 1.040 nan 8.230 nan 0.000 0.461 126 A N 0.597 123.516 122.820 0.166 0.000 2.555 126 A HA 0.635 4.954 4.320 -0.003 0.000 0.297 126 A C -1.197 176.454 177.584 0.111 0.000 1.060 126 A CA -0.209 51.934 52.037 0.176 0.000 0.710 126 A CB 0.615 19.797 19.000 0.303 0.000 1.282 126 A HN 1.414 nan 8.150 nan 0.000 0.399 127 H N 3.349 122.416 119.070 -0.005 0.000 2.800 127 H HA 0.495 5.050 4.556 -0.001 0.000 0.291 127 H C -0.642 174.621 175.328 -0.109 0.000 1.076 127 H CA 0.138 56.161 56.048 -0.042 0.000 1.452 127 H CB 0.638 30.381 29.762 -0.031 0.000 1.461 127 H HN 0.564 nan 8.280 nan 0.000 0.488 128 L N 5.032 125.969 121.223 -0.477 0.000 3.086 128 L HA 0.187 4.526 4.340 -0.003 0.000 0.274 128 L C 2.217 178.836 176.870 -0.418 0.000 1.184 128 L CA -0.135 54.432 54.840 -0.455 0.000 1.002 128 L CB 0.274 42.154 42.059 -0.298 0.000 1.383 128 L HN 0.562 nan 8.230 nan 0.000 0.582 129 R N 0.551 120.749 120.500 -0.504 0.000 2.120 129 R HA -0.077 4.262 4.340 -0.003 0.000 0.234 129 R C 2.168 178.341 176.300 -0.212 0.000 1.123 129 R CA 1.478 57.425 56.100 -0.256 0.000 0.975 129 R CB -0.377 29.858 30.300 -0.109 0.000 0.866 129 R HN 0.364 nan 8.270 nan 0.000 0.446 130 G N 0.388 109.016 108.800 -0.287 0.000 2.464 130 G HA2 0.190 4.148 3.960 -0.003 0.000 0.217 130 G HA3 0.190 4.148 3.960 -0.003 0.000 0.217 130 G C 0.545 175.356 174.900 -0.148 0.000 1.138 130 G CA 0.465 45.470 45.100 -0.157 0.000 0.793 130 G HN 0.612 nan 8.290 nan 0.000 0.539 131 G N -1.841 106.836 108.800 -0.206 0.000 2.690 131 G HA2 0.062 4.020 3.960 -0.003 0.000 0.686 131 G HA3 0.062 4.020 3.960 -0.003 0.000 0.686 131 G C -0.759 174.036 174.900 -0.174 0.000 1.277 131 G CA -0.431 44.564 45.100 -0.174 0.000 0.799 131 G HN 0.852 nan 8.290 nan 0.000 0.613 132 V N 2.588 122.405 119.914 -0.162 0.000 2.266 132 V HA 0.289 4.407 4.120 -0.003 0.000 0.271 132 V C 1.453 177.527 176.094 -0.033 0.000 1.032 132 V CA -0.158 62.076 62.300 -0.110 0.000 0.806 132 V CB 1.009 32.749 31.823 -0.138 0.000 1.052 132 V HN 0.864 nan 8.190 nan 0.000 0.449 133 K N 3.036 123.421 120.400 -0.024 0.000 2.152 133 K HA 0.019 4.337 4.320 -0.003 0.000 0.206 133 K C 0.568 177.176 176.600 0.013 0.000 1.048 133 K CA 1.403 57.686 56.287 -0.007 0.000 0.933 133 K CB 0.202 32.698 32.500 -0.006 0.000 0.721 133 K HN 0.586 nan 8.250 nan 0.000 0.447 134 M N -1.325 118.290 119.600 0.025 0.000 2.415 134 M HA 0.281 4.760 4.480 -0.003 0.000 0.292 134 M C -1.805 174.529 176.300 0.056 0.000 1.107 134 M CA -0.036 55.286 55.300 0.038 0.000 0.927 134 M CB 2.134 34.749 32.600 0.026 0.000 1.808 134 M HN 0.277 nan 8.290 nan 0.000 0.509 135 G N 2.721 111.562 108.800 0.068 0.000 2.570 135 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.686 135 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.686 135 G C -1.746 173.223 174.900 0.116 0.000 1.257 135 G CA -0.766 44.379 45.100 0.075 0.000 0.846 135 G HN 0.755 nan 8.290 nan 0.000 0.627 136 D N -0.287 120.161 120.400 0.080 0.000 2.368 136 D HA 0.606 5.244 4.640 -0.003 0.000 0.240 136 D C 0.604 176.992 176.300 0.148 0.000 1.169 136 D CA 0.992 55.022 54.000 0.050 0.000 0.906 136 D CB 0.626 41.418 40.800 -0.013 0.000 1.187 136 D HN 0.720 nan 8.370 nan 0.000 0.435 137 F N -2.398 117.560 119.950 0.014 0.000 2.650 137 F HA 0.559 5.084 4.527 -0.003 0.000 0.320 137 F C -0.603 175.213 175.800 0.027 0.000 1.091 137 F CA -1.315 56.697 58.000 0.020 0.000 0.962 137 F CB 1.273 40.283 39.000 0.017 0.000 1.363 137 F HN -0.128 nan 8.300 nan 0.000 0.482 138 K N 2.422 122.939 120.400 0.196 0.000 2.201 138 K HA 0.430 4.748 4.320 -0.003 0.000 0.278 138 K C -0.830 175.871 176.600 0.168 0.000 1.027 138 K CA -0.767 55.573 56.287 0.087 0.000 0.909 138 K CB 1.369 33.939 32.500 0.117 0.000 1.062 138 K HN 0.550 nan 8.250 nan 0.000 0.465 139 M N 4.332 123.968 119.600 0.060 0.000 2.063 139 M HA 0.286 4.764 4.480 -0.003 0.000 0.348 139 M C -0.369 176.064 176.300 0.223 0.000 1.180 139 M CA -0.654 54.738 55.300 0.153 0.000 1.059 139 M CB 0.618 33.256 32.600 0.064 0.000 1.544 139 M HN 0.374 nan 8.290 nan 0.000 0.447 140 I N 2.849 123.544 120.570 0.208 0.000 2.371 140 I HA 0.090 4.258 4.170 -0.003 0.000 0.290 140 I C 0.522 176.680 176.117 0.069 0.000 1.028 140 I CA -0.352 61.038 61.300 0.149 0.000 1.345 140 I CB 0.724 38.782 38.000 0.097 0.000 1.407 140 I HN 0.504 nan 8.210 nan 0.000 0.501 141 D N 5.352 125.734 120.400 -0.031 0.000 2.342 141 D HA -0.007 4.631 4.640 -0.003 0.000 0.260 141 D C 1.455 177.646 176.300 -0.183 0.000 1.278 141 D CA 0.029 53.782 54.000 -0.411 0.000 0.910 141 D CB 1.029 41.669 40.800 -0.266 0.000 1.079 141 D HN 0.694 nan 8.370 nan 0.000 0.496 142 T N 1.452 115.908 114.554 -0.164 0.000 2.833 142 T HA -0.241 4.107 4.350 -0.003 0.000 0.269 142 T C 2.005 176.675 174.700 -0.050 0.000 1.054 142 T CA 0.855 62.915 62.100 -0.067 0.000 1.135 142 T CB -0.187 68.659 68.868 -0.036 0.000 0.869 142 T HN 0.493 nan 8.240 nan 0.000 0.466 143 M N 0.481 120.049 119.600 -0.054 0.000 2.065 143 M HA -0.055 4.423 4.480 -0.003 0.000 0.259 143 M C 2.002 178.287 176.300 -0.024 0.000 1.069 143 M CA 1.823 57.113 55.300 -0.017 0.000 1.110 143 M CB -0.253 32.363 32.600 0.026 0.000 1.328 143 M HN 0.174 nan 8.290 nan 0.000 0.405 144 I N 0.476 121.036 120.570 -0.016 0.000 2.133 144 I HA -0.261 3.907 4.170 -0.003 0.000 0.238 144 I C 2.421 178.523 176.117 -0.026 0.000 1.074 144 I CA 1.502 62.803 61.300 0.002 0.000 1.342 144 I CB -1.444 36.592 38.000 0.060 0.000 1.053 144 I HN 0.331 nan 8.210 nan 0.000 0.404 145 K N 1.515 121.903 120.400 -0.020 0.000 2.002 145 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 145 K C 1.504 178.077 176.600 -0.045 0.000 1.048 145 K CA 1.873 58.145 56.287 -0.025 0.000 0.930 145 K CB -0.207 32.284 32.500 -0.014 0.000 0.714 145 K HN 0.219 nan 8.250 nan 0.000 0.438 146 D N -1.566 118.810 120.400 -0.040 0.000 2.346 146 D HA 0.092 4.730 4.640 -0.003 0.000 0.206 146 D C 1.499 177.776 176.300 -0.039 0.000 1.001 146 D CA 0.981 54.957 54.000 -0.040 0.000 0.871 146 D CB 0.491 41.274 40.800 -0.028 0.000 0.943 146 D HN 0.443 nan 8.370 nan 0.000 0.518 147 G N 0.018 108.793 108.800 -0.042 0.000 2.641 147 G HA2 0.094 4.052 3.960 -0.003 0.000 0.207 147 G HA3 0.094 4.052 3.960 -0.003 0.000 0.207 147 G C 1.316 176.177 174.900 -0.065 0.000 1.137 147 G CA -0.052 45.024 45.100 -0.039 0.000 0.824 147 G HN 0.195 nan 8.290 nan 0.000 0.547 148 L N 0.829 121.980 121.223 -0.119 0.000 2.966 148 L HA 0.316 4.654 4.340 -0.003 0.000 0.262 148 L C -0.014 176.645 176.870 -0.352 0.000 1.165 148 L CA 0.071 54.751 54.840 -0.267 0.000 0.978 148 L CB 1.148 42.985 42.059 -0.370 0.000 1.337 148 L HN -0.074 nan 8.230 nan 0.000 0.563 149 T N -0.411 114.041 114.554 -0.170 0.000 2.797 149 T HA 0.216 4.564 4.350 -0.003 0.000 0.279 149 T C -0.681 173.974 174.700 -0.075 0.000 0.991 149 T CA -0.420 61.620 62.100 -0.099 0.000 0.979 149 T CB 2.245 71.086 68.868 -0.045 0.000 0.943 149 T HN -0.040 nan 8.240 nan 0.000 0.444 150 D N 1.535 121.914 120.400 -0.035 0.000 2.390 150 D HA 0.410 5.048 4.640 -0.003 0.000 0.249 150 D C 1.027 177.221 176.300 -0.177 0.000 1.144 150 D CA -0.326 53.650 54.000 -0.040 0.000 0.880 150 D CB 0.830 41.671 40.800 0.068 0.000 1.182 150 D HN 0.520 nan 8.370 nan 0.000 0.451 151 A N 3.124 125.719 122.820 -0.375 0.000 2.067 151 A HA -0.010 4.308 4.320 -0.003 0.000 0.217 151 A C 1.386 178.545 177.584 -0.709 0.000 1.156 151 A CA 0.637 52.322 52.037 -0.587 0.000 0.683 151 A CB -0.478 18.081 19.000 -0.736 0.000 0.808 151 A HN 0.649 nan 8.150 nan 0.000 0.455 152 F N -2.843 116.998 119.950 -0.182 0.000 2.374 152 F HA 0.127 4.650 4.527 -0.006 0.000 0.291 152 F C 1.717 177.172 175.800 -0.576 0.000 1.084 152 F CA 0.639 58.415 58.000 -0.372 0.000 1.413 152 F CB -0.354 38.381 39.000 -0.442 0.000 1.099 152 F HN 0.210 nan 8.300 nan 0.000 0.534 153 Y N -0.442 119.754 120.300 -0.173 0.000 2.458 153 Y HA 0.389 4.938 4.550 -0.001 0.000 0.254 153 Y C 2.031 177.644 175.900 -0.478 0.000 1.120 153 Y CA 0.112 57.945 58.100 -0.445 0.000 1.282 153 Y CB 0.149 38.046 38.460 -0.938 0.000 1.109 153 Y HN 0.130 nan 8.280 nan 0.000 0.526 154 G N 0.009 108.677 108.800 -0.221 0.000 2.184 154 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.264 154 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.264 154 G C -0.093 174.813 174.900 0.009 0.000 0.975 154 G CA 0.601 45.642 45.100 -0.098 0.000 0.642 154 G HN 0.422 nan 8.290 nan 0.000 0.536 155 Y N -0.618 119.749 120.300 0.112 0.000 2.534 155 Y HA 0.818 5.368 4.550 -0.001 0.000 0.329 155 Y C 0.562 176.510 175.900 0.080 0.000 1.154 155 Y CA -2.858 55.303 58.100 0.101 0.000 1.192 155 Y CB 0.350 38.861 38.460 0.085 0.000 1.275 155 Y HN 0.262 nan 8.280 nan 0.000 0.491 156 H N 2.368 121.580 119.070 0.237 0.000 2.757 156 H HA 0.068 4.623 4.556 -0.002 0.000 0.370 156 H C 1.118 176.420 175.328 -0.043 0.000 1.172 156 H CA 0.203 56.295 56.048 0.074 0.000 1.426 156 H CB 1.058 30.850 29.762 0.051 0.000 1.438 156 H HN 0.828 nan 8.280 nan 0.000 0.612 157 M N 2.865 122.435 119.600 -0.050 0.000 2.195 157 M HA -0.130 4.349 4.480 -0.003 0.000 0.260 157 M C 2.319 178.414 176.300 -0.343 0.000 1.066 157 M CA 1.508 56.812 55.300 0.008 0.000 1.089 157 M CB -1.590 31.113 32.600 0.171 0.000 1.377 157 M HN 0.793 nan 8.290 nan 0.000 0.411 158 G N -0.684 107.805 108.800 -0.519 0.000 2.448 158 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.219 158 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.219 158 G C 1.554 175.804 174.900 -1.083 0.000 1.127 158 G CA 1.454 45.564 45.100 -1.650 0.000 0.766 158 G HN 0.427 nan 8.290 nan 0.000 0.552 159 T N 0.905 115.051 114.554 -0.679 0.000 2.857 159 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 159 T C 2.848 177.227 174.700 -0.535 0.000 1.048 159 T CA 2.000 63.765 62.100 -0.558 0.000 1.139 159 T CB -0.526 67.930 68.868 -0.686 0.000 0.874 159 T HN 0.582 nan 8.240 nan 0.000 0.455 160 T N 1.287 115.615 114.554 -0.377 0.000 2.759 160 T HA -0.068 4.280 4.350 -0.003 0.000 0.269 160 T C 2.229 176.738 174.700 -0.319 0.000 1.042 160 T CA 1.306 63.264 62.100 -0.235 0.000 1.140 160 T CB -0.628 68.195 68.868 -0.075 0.000 0.864 160 T HN 0.308 nan 8.240 nan 0.000 0.455 161 A N 2.116 124.601 122.820 -0.559 0.000 1.865 161 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 161 A C 2.461 179.847 177.584 -0.329 0.000 1.191 161 A CA 1.823 53.523 52.037 -0.562 0.000 0.623 161 A CB -0.784 17.550 19.000 -1.110 0.000 0.826 161 A HN 0.524 nan 8.150 nan 0.000 0.444 162 E N 0.444 120.448 120.200 -0.327 0.000 2.086 162 E HA -0.224 4.125 4.350 -0.003 0.000 0.200 162 E C 1.867 178.377 176.600 -0.150 0.000 1.012 162 E CA 1.547 57.828 56.400 -0.197 0.000 0.812 162 E CB -0.588 28.994 29.700 -0.198 0.000 0.743 162 E HN 0.617 nan 8.360 nan 0.000 0.453 163 N N 0.477 119.064 118.700 -0.188 0.000 2.061 163 N HA -0.138 4.601 4.740 -0.003 0.000 0.193 163 N C 2.043 177.549 175.510 -0.006 0.000 1.030 163 N CA 1.045 54.027 53.050 -0.114 0.000 0.856 163 N CB -0.602 37.804 38.487 -0.134 0.000 1.023 163 N HN 0.023 nan 8.380 nan 0.000 0.424 164 V N 1.325 121.236 119.914 -0.005 0.000 2.427 164 V HA -0.154 3.964 4.120 -0.003 0.000 0.248 164 V C 2.355 178.567 176.094 0.198 0.000 1.051 164 V CA 1.643 64.015 62.300 0.120 0.000 1.048 164 V CB -0.920 30.846 31.823 -0.096 0.000 0.666 164 V HN 0.314 nan 8.190 nan 0.000 0.456 165 A N -0.359 122.485 122.820 0.041 0.000 1.898 165 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 165 A C 2.318 179.957 177.584 0.092 0.000 1.181 165 A CA 1.820 53.888 52.037 0.052 0.000 0.620 165 A CB -0.367 18.627 19.000 -0.010 0.000 0.819 165 A HN 0.515 nan 8.150 nan 0.000 0.442 166 K N -0.866 119.565 120.400 0.051 0.000 2.001 166 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 166 K C 2.417 179.032 176.600 0.024 0.000 1.048 166 K CA 1.580 57.881 56.287 0.023 0.000 0.932 166 K CB -0.205 32.287 32.500 -0.014 0.000 0.715 166 K HN 0.582 nan 8.250 nan 0.000 0.437 167 Q N -0.674 119.152 119.800 0.044 0.000 2.135 167 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 167 Q C 1.300 177.153 176.000 -0.245 0.000 0.981 167 Q CA 1.636 57.383 55.803 -0.094 0.000 0.856 167 Q CB 0.048 28.746 28.738 -0.067 0.000 0.902 167 Q HN 0.400 nan 8.270 nan 0.000 0.425 168 W N 0.112 121.383 121.300 -0.049 0.000 3.077 168 W HA 0.168 4.826 4.660 -0.004 0.000 0.266 168 W C -0.019 176.478 176.519 -0.035 0.000 1.300 168 W CA -0.044 57.276 57.345 -0.043 0.000 1.586 168 W CB 0.446 29.877 29.460 -0.049 0.000 1.103 168 W HN 0.100 nan 8.180 nan 0.000 0.652 169 Q N 0.164 120.038 119.800 0.123 0.000 2.464 169 Q HA -0.193 4.145 4.340 -0.003 0.000 0.304 169 Q C -0.711 175.337 176.000 0.079 0.000 1.401 169 Q CA 0.404 56.246 55.803 0.065 0.000 0.806 169 Q CB -2.439 26.314 28.738 0.025 0.000 1.134 169 Q HN 0.317 nan 8.270 nan 0.000 0.411 170 L N 1.340 122.615 121.223 0.087 0.000 2.262 170 L HA 0.347 4.686 4.340 -0.003 0.000 0.288 170 L C 1.013 177.906 176.870 0.039 0.000 1.035 170 L CA -0.496 54.381 54.840 0.062 0.000 0.820 170 L CB 1.284 43.369 42.059 0.044 0.000 1.204 170 L HN 0.253 nan 8.230 nan 0.000 0.424 171 S N 1.768 117.491 115.700 0.038 0.000 2.589 171 S HA 0.123 4.591 4.470 -0.003 0.000 0.265 171 S C 1.026 175.646 174.600 0.034 0.000 1.342 171 S CA -0.580 57.639 58.200 0.032 0.000 1.005 171 S CB 1.373 64.593 63.200 0.032 0.000 0.909 171 S HN 0.721 nan 8.310 nan 0.000 0.555 172 R N 0.960 121.479 120.500 0.031 0.000 2.081 172 R HA -0.116 4.223 4.340 -0.003 0.000 0.235 172 R C 1.181 177.508 176.300 0.044 0.000 1.131 172 R CA 2.214 58.336 56.100 0.036 0.000 0.960 172 R CB -1.098 29.220 30.300 0.029 0.000 0.856 172 R HN 0.757 nan 8.270 nan 0.000 0.436 173 D N 0.361 120.785 120.400 0.040 0.000 2.117 173 D HA -0.151 4.487 4.640 -0.003 0.000 0.197 173 D C 1.693 178.028 176.300 0.058 0.000 0.987 173 D CA 1.671 55.697 54.000 0.044 0.000 0.829 173 D CB -0.187 40.634 40.800 0.036 0.000 0.961 173 D HN 0.506 nan 8.370 nan 0.000 0.460 174 E N 0.385 120.620 120.200 0.059 0.000 2.077 174 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 174 E C 2.193 178.855 176.600 0.103 0.000 0.989 174 E CA 0.738 57.184 56.400 0.076 0.000 0.800 174 E CB -0.092 29.645 29.700 0.062 0.000 0.746 174 E HN 0.373 nan 8.360 nan 0.000 0.452 175 Q N 0.594 120.442 119.800 0.080 0.000 2.084 175 Q HA -0.189 4.150 4.340 -0.003 0.000 0.202 175 Q C 1.711 177.805 176.000 0.156 0.000 0.978 175 Q CA 1.384 57.245 55.803 0.098 0.000 0.844 175 Q CB 0.011 28.787 28.738 0.063 0.000 0.898 175 Q HN 0.229 nan 8.270 nan 0.000 0.426 176 D N 0.179 120.646 120.400 0.113 0.000 2.144 176 D HA -0.097 4.542 4.640 -0.003 0.000 0.200 176 D C 1.722 178.082 176.300 0.100 0.000 0.978 176 D CA 1.179 55.238 54.000 0.099 0.000 0.833 176 D CB -0.195 40.644 40.800 0.064 0.000 0.961 176 D HN 0.258 nan 8.370 nan 0.000 0.470 177 A N 0.470 123.353 122.820 0.104 0.000 1.877 177 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 177 A C 2.143 179.789 177.584 0.104 0.000 1.186 177 A CA 1.069 53.158 52.037 0.086 0.000 0.620 177 A CB -1.148 17.902 19.000 0.084 0.000 0.822 177 A HN 0.251 nan 8.150 nan 0.000 0.443 178 F N 0.930 120.894 119.950 0.023 0.000 2.091 178 F HA -0.211 4.314 4.527 -0.003 0.000 0.299 178 F C 2.566 178.377 175.800 0.020 0.000 1.103 178 F CA 1.636 59.651 58.000 0.024 0.000 1.228 178 F CB -0.328 38.690 39.000 0.030 0.000 0.984 178 F HN 0.265 nan 8.300 nan 0.000 0.477 179 A N -0.395 122.549 122.820 0.206 0.000 1.877 179 A HA -0.141 4.178 4.320 -0.003 0.000 0.216 179 A C 2.269 179.840 177.584 -0.021 0.000 1.186 179 A CA 1.973 54.073 52.037 0.105 0.000 0.620 179 A CB -1.366 17.713 19.000 0.132 0.000 0.822 179 A HN 0.265 nan 8.150 nan 0.000 0.443 180 V N -0.056 119.850 119.914 -0.013 0.000 2.407 180 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 180 V C 3.044 179.087 176.094 -0.085 0.000 1.055 180 V CA 1.853 64.129 62.300 -0.040 0.000 1.049 180 V CB -1.288 30.524 31.823 -0.018 0.000 0.662 180 V HN 0.622 nan 8.190 nan 0.000 0.455 181 A N -0.532 122.214 122.820 -0.124 0.000 1.908 181 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 181 A C 2.571 180.031 177.584 -0.207 0.000 1.181 181 A CA 2.363 54.299 52.037 -0.169 0.000 0.627 181 A CB -0.876 17.999 19.000 -0.208 0.000 0.818 181 A HN 0.487 nan 8.150 nan 0.000 0.445 182 S N -1.100 114.426 115.700 -0.290 0.000 2.359 182 S HA -0.227 4.242 4.470 -0.003 0.000 0.224 182 S C 2.232 176.763 174.600 -0.115 0.000 1.035 182 S CA 1.684 59.747 58.200 -0.228 0.000 1.018 182 S CB -0.414 62.647 63.200 -0.231 0.000 0.876 182 S HN 0.590 nan 8.310 nan 0.000 0.448 183 Q N 1.082 120.822 119.800 -0.099 0.000 2.061 183 Q HA -0.122 4.217 4.340 -0.003 0.000 0.204 183 Q C 2.026 177.973 176.000 -0.088 0.000 0.984 183 Q CA 1.785 57.538 55.803 -0.085 0.000 0.846 183 Q CB -0.918 27.771 28.738 -0.082 0.000 0.902 183 Q HN 0.721 nan 8.270 nan 0.000 0.421 184 N N 0.226 118.872 118.700 -0.090 0.000 2.188 184 N HA -0.115 4.623 4.740 -0.003 0.000 0.184 184 N C 1.776 177.236 175.510 -0.085 0.000 1.018 184 N CA 0.654 53.653 53.050 -0.086 0.000 0.858 184 N CB 0.045 38.487 38.487 -0.075 0.000 0.989 184 N HN 0.193 nan 8.380 nan 0.000 0.426 185 K N 0.938 121.288 120.400 -0.083 0.000 2.025 185 K HA -0.045 4.274 4.320 -0.003 0.000 0.207 185 K C 2.212 178.788 176.600 -0.041 0.000 1.049 185 K CA 1.154 57.399 56.287 -0.071 0.000 0.933 185 K CB -0.126 32.328 32.500 -0.077 0.000 0.714 185 K HN 0.129 nan 8.250 nan 0.000 0.438 186 A N 1.558 124.380 122.820 0.004 0.000 1.933 186 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 186 A C 2.073 179.690 177.584 0.055 0.000 1.175 186 A CA 1.711 53.819 52.037 0.119 0.000 0.628 186 A CB -0.459 18.617 19.000 0.126 0.000 0.814 186 A HN 0.431 nan 8.150 nan 0.000 0.444 187 E N -0.067 120.086 120.200 -0.079 0.000 2.051 187 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 187 E C 2.121 178.633 176.600 -0.148 0.000 0.991 187 E CA 1.192 57.467 56.400 -0.207 0.000 0.799 187 E CB -0.288 29.240 29.700 -0.286 0.000 0.748 187 E HN 0.524 nan 8.360 nan 0.000 0.449 188 A N 1.075 123.826 122.820 -0.115 0.000 1.902 188 A HA -0.093 4.226 4.320 -0.003 0.000 0.217 188 A C 2.391 179.894 177.584 -0.134 0.000 1.181 188 A CA 1.842 53.815 52.037 -0.106 0.000 0.623 188 A CB -0.794 18.151 19.000 -0.092 0.000 0.818 188 A HN 0.432 nan 8.150 nan 0.000 0.443 189 A N -0.724 121.988 122.820 -0.181 0.000 1.898 189 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 189 A C 2.218 179.567 177.584 -0.391 0.000 1.181 189 A CA 1.803 53.620 52.037 -0.367 0.000 0.620 189 A CB -0.600 18.036 19.000 -0.607 0.000 0.819 189 A HN 0.679 nan 8.150 nan 0.000 0.442 190 Q N -0.170 119.541 119.800 -0.148 0.000 2.050 190 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 190 Q C 1.953 177.959 176.000 0.009 0.000 0.980 190 Q CA 1.990 57.841 55.803 0.080 0.000 0.840 190 Q CB -0.154 28.726 28.738 0.238 0.000 0.898 190 Q HN 0.649 nan 8.270 nan 0.000 0.424 191 K N 0.067 120.451 120.400 -0.026 0.000 2.097 191 K HA -0.117 4.201 4.320 -0.003 0.000 0.205 191 K C 1.418 177.998 176.600 -0.034 0.000 1.050 191 K CA 1.324 57.605 56.287 -0.011 0.000 0.938 191 K CB 0.136 32.625 32.500 -0.018 0.000 0.718 191 K HN 0.254 nan 8.250 nan 0.000 0.442 192 D N -0.609 119.746 120.400 -0.075 0.000 2.363 192 D HA 0.007 4.645 4.640 -0.003 0.000 0.220 192 D C 0.876 177.127 176.300 -0.081 0.000 0.994 192 D CA 0.862 54.815 54.000 -0.078 0.000 0.890 192 D CB 0.475 41.215 40.800 -0.101 0.000 0.906 192 D HN 0.404 nan 8.370 nan 0.000 0.530 193 G N 1.216 109.964 108.800 -0.086 0.000 2.137 193 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.237 193 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.237 193 G C 1.136 175.967 174.900 -0.115 0.000 1.002 193 G CA 0.077 45.138 45.100 -0.065 0.000 0.702 193 G HN 0.319 nan 8.290 nan 0.000 0.515 194 R N -1.063 119.292 120.500 -0.241 0.000 2.235 194 R HA 0.114 4.452 4.340 -0.003 0.000 0.213 194 R C 1.533 177.650 176.300 -0.304 0.000 1.059 194 R CA 1.121 57.037 56.100 -0.306 0.000 0.997 194 R CB -0.198 29.859 30.300 -0.405 0.000 0.884 194 R HN 0.445 nan 8.270 nan 0.000 0.462 195 F N 0.615 120.541 119.950 -0.040 0.000 2.776 195 F HA 0.137 4.663 4.527 -0.003 0.000 0.300 195 F C 1.760 177.498 175.800 -0.104 0.000 1.116 195 F CA 0.153 58.117 58.000 -0.061 0.000 1.375 195 F CB -0.014 38.967 39.000 -0.031 0.000 1.109 195 F HN -0.175 nan 8.300 nan 0.000 0.585 196 K N 0.327 120.749 120.400 0.037 0.000 2.057 196 K HA -0.162 4.156 4.320 -0.003 0.000 0.207 196 K C 1.497 178.028 176.600 -0.113 0.000 1.049 196 K CA 1.663 57.941 56.287 -0.016 0.000 0.931 196 K CB -0.219 32.272 32.500 -0.016 0.000 0.714 196 K HN 0.101 nan 8.250 nan 0.000 0.440 197 D N 0.881 121.166 120.400 -0.191 0.000 2.097 197 D HA -0.189 4.449 4.640 -0.003 0.000 0.195 197 D C 1.957 177.820 176.300 -0.729 0.000 0.989 197 D CA 1.467 55.256 54.000 -0.352 0.000 0.827 197 D CB -0.160 40.454 40.800 -0.309 0.000 0.966 197 D HN 0.466 nan 8.370 nan 0.000 0.456 198 E N 0.566 120.224 120.200 -0.904 0.000 2.107 198 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 198 E C 0.865 177.286 176.600 -0.300 0.000 0.982 198 E CA 0.313 56.176 56.400 -0.895 0.000 0.809 198 E CB -0.123 29.302 29.700 -0.459 0.000 0.756 198 E HN 0.229 nan 8.360 nan 0.000 0.459 199 I N 2.543 123.018 120.570 -0.158 0.000 2.556 199 I HA 0.025 4.193 4.170 -0.003 0.000 0.284 199 I C -0.065 176.030 176.117 -0.036 0.000 1.114 199 I CA -0.379 60.890 61.300 -0.051 0.000 1.418 199 I CB 1.470 39.472 38.000 0.003 0.000 1.394 199 I HN -0.003 nan 8.210 nan 0.000 0.552 200 V N 8.902 128.819 119.914 0.005 0.000 2.483 200 V HA 0.492 4.611 4.120 -0.003 0.000 0.295 200 V C -2.202 173.935 176.094 0.070 0.000 1.035 200 V CA -2.077 60.239 62.300 0.027 0.000 0.896 200 V CB 1.812 33.655 31.823 0.032 0.000 0.986 200 V HN 0.528 nan 8.190 nan 0.000 0.447 201 P HA 0.210 nan 4.420 nan 0.000 0.270 201 P C -1.462 175.934 177.300 0.161 0.000 1.223 201 P CA 0.208 63.372 63.100 0.106 0.000 0.785 201 P CB 0.221 31.954 31.700 0.054 0.000 0.923 202 F N 1.996 121.989 119.950 0.070 0.000 2.547 202 F HA 0.519 5.044 4.527 -0.002 0.000 0.316 202 F C -0.893 174.956 175.800 0.082 0.000 1.121 202 F CA -0.952 57.073 58.000 0.041 0.000 0.911 202 F CB 0.979 39.968 39.000 -0.019 0.000 1.179 202 F HN 0.093 nan 8.300 nan 0.000 0.443 203 I N 7.130 127.296 120.570 -0.674 0.000 2.304 203 I HA 0.250 4.418 4.170 -0.003 0.000 0.291 203 I C -0.701 175.108 176.117 -0.514 0.000 1.018 203 I CA -0.933 60.120 61.300 -0.413 0.000 1.260 203 I CB 1.324 39.139 38.000 -0.310 0.000 1.390 203 I HN 0.269 nan 8.210 nan 0.000 0.475 204 V N 7.585 127.478 119.914 -0.034 0.000 2.356 204 V HA 0.126 4.244 4.120 -0.003 0.000 0.258 204 V C 0.568 176.679 176.094 0.029 0.000 1.065 204 V CA -0.824 61.561 62.300 0.142 0.000 0.935 204 V CB 0.115 32.122 31.823 0.308 0.000 1.061 204 V HN 0.566 nan 8.190 nan 0.000 0.484 205 K N 3.842 124.229 120.400 -0.022 0.000 2.447 205 K HA 0.362 4.680 4.320 -0.003 0.000 0.281 205 K C 0.460 177.067 176.600 0.012 0.000 1.031 205 K CA 0.229 56.502 56.287 -0.023 0.000 1.019 205 K CB 1.175 33.654 32.500 -0.036 0.000 0.918 205 K HN 0.830 nan 8.250 nan 0.000 0.476 206 G N 2.683 111.486 108.800 0.006 0.000 2.707 206 G HA2 0.192 4.150 3.960 -0.003 0.000 0.299 206 G HA3 0.192 4.150 3.960 -0.003 0.000 0.299 206 G C 0.948 175.850 174.900 0.004 0.000 1.442 206 G CA -0.776 44.331 45.100 0.012 0.000 1.009 206 G HN 0.475 nan 8.290 nan 0.000 0.515 207 R N 2.169 122.672 120.500 0.005 0.000 2.134 207 R HA -0.164 4.175 4.340 -0.003 0.000 0.248 207 R C 0.565 176.865 176.300 0.001 0.000 1.143 207 R CA 1.250 57.352 56.100 0.002 0.000 0.957 207 R CB -0.427 29.875 30.300 0.004 0.000 0.867 207 R HN 0.466 nan 8.270 nan 0.000 0.441 208 K N 1.028 121.429 120.400 0.002 0.000 2.811 208 K HA 0.298 4.616 4.320 -0.003 0.000 0.217 208 K C -0.325 176.275 176.600 -0.000 0.000 1.115 208 K CA 0.407 56.694 56.287 0.000 0.000 1.179 208 K CB 0.714 33.215 32.500 0.000 0.000 0.994 208 K HN 0.558 nan 8.250 nan 0.000 0.464 209 G N 1.494 110.294 108.800 -0.001 0.000 2.634 209 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.568 209 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.568 209 G C -1.733 173.167 174.900 -0.001 0.000 1.495 209 G CA -1.135 43.964 45.100 -0.002 0.000 0.903 209 G HN 0.079 nan 8.290 nan 0.000 0.646 210 D N 0.695 121.091 120.400 -0.007 0.000 2.264 210 D HA 0.571 5.209 4.640 -0.003 0.000 0.250 210 D C 0.591 176.890 176.300 -0.002 0.000 1.113 210 D CA 0.194 54.188 54.000 -0.011 0.000 0.871 210 D CB 1.482 42.264 40.800 -0.030 0.000 1.167 210 D HN 0.452 nan 8.370 nan 0.000 0.447 211 I N 1.534 122.112 120.570 0.014 0.000 2.377 211 I HA 0.168 4.337 4.170 -0.003 0.000 0.293 211 I C 0.350 176.491 176.117 0.040 0.000 0.987 211 I CA -0.453 60.862 61.300 0.026 0.000 1.185 211 I CB 1.672 39.694 38.000 0.036 0.000 1.341 211 I HN 0.071 nan 8.210 nan 0.000 0.455 212 T N 5.919 120.492 114.554 0.031 0.000 2.743 212 T HA 0.323 4.671 4.350 -0.003 0.000 0.293 212 T C -0.093 174.657 174.700 0.083 0.000 0.945 212 T CA -0.375 61.753 62.100 0.047 0.000 1.030 212 T CB 0.810 69.691 68.868 0.022 0.000 0.912 212 T HN 0.185 nan 8.240 nan 0.000 0.483 213 V N 5.001 125.014 119.914 0.165 0.000 2.333 213 V HA 0.320 4.438 4.120 -0.003 0.000 0.274 213 V C 0.359 176.552 176.094 0.166 0.000 1.028 213 V CA -0.643 61.751 62.300 0.156 0.000 0.851 213 V CB 1.050 33.004 31.823 0.220 0.000 1.000 213 V HN 1.001 nan 8.190 nan 0.000 0.456 214 D N 2.662 123.117 120.400 0.092 0.000 2.556 214 D HA 0.392 5.030 4.640 -0.003 0.000 0.237 214 D C 0.114 176.453 176.300 0.064 0.000 1.296 214 D CA 0.154 54.205 54.000 0.085 0.000 0.807 214 D CB 0.891 41.731 40.800 0.066 0.000 1.084 214 D HN 0.542 nan 8.370 nan 0.000 0.510 215 A N -0.011 122.838 122.820 0.048 0.000 2.413 215 A HA 0.511 4.829 4.320 -0.003 0.000 0.307 215 A C -0.879 176.714 177.584 0.015 0.000 1.087 215 A CA -0.775 51.289 52.037 0.047 0.000 0.750 215 A CB 1.187 20.223 19.000 0.059 0.000 1.296 215 A HN -0.014 nan 8.150 nan 0.000 0.423 216 D N 1.970 122.371 120.400 0.002 0.000 2.349 216 D HA 0.058 4.697 4.640 -0.003 0.000 0.266 216 D C 1.096 177.410 176.300 0.023 0.000 1.293 216 D CA 0.437 54.420 54.000 -0.029 0.000 0.926 216 D CB 0.851 41.575 40.800 -0.126 0.000 1.090 216 D HN 0.762 nan 8.370 nan 0.000 0.502 217 E N 1.931 122.135 120.200 0.008 0.000 2.481 217 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 217 E C 1.126 177.788 176.600 0.104 0.000 1.047 217 E CA 0.247 56.663 56.400 0.027 0.000 0.867 217 E CB -0.067 29.609 29.700 -0.039 0.000 0.858 217 E HN 0.444 nan 8.360 nan 0.000 0.513 218 Y N 1.797 122.087 120.300 -0.018 0.000 2.519 218 Y HA 0.227 4.775 4.550 -0.002 0.000 0.287 218 Y C 0.526 176.443 175.900 0.028 0.000 1.128 218 Y CA -0.529 57.572 58.100 0.003 0.000 1.282 218 Y CB 0.248 38.707 38.460 -0.002 0.000 1.027 218 Y HN -0.089 nan 8.280 nan 0.000 0.551 219 I N 3.976 124.555 120.570 0.015 0.000 2.517 219 I HA 0.008 4.176 4.170 -0.003 0.000 0.285 219 I C 0.098 176.232 176.117 0.028 0.000 1.106 219 I CA -0.034 61.248 61.300 -0.031 0.000 1.402 219 I CB 0.263 38.282 38.000 0.032 0.000 1.399 219 I HN -0.037 nan 8.210 nan 0.000 0.535 220 R N 5.226 125.686 120.500 -0.067 0.000 2.491 220 R HA 0.243 4.581 4.340 -0.003 0.000 0.283 220 R C -0.628 175.733 176.300 0.103 0.000 1.072 220 R CA -0.486 55.626 56.100 0.021 0.000 1.048 220 R CB 0.113 30.374 30.300 -0.065 0.000 0.983 220 R HN 0.453 nan 8.270 nan 0.000 0.450 221 H N -0.078 118.964 119.070 -0.047 0.000 2.489 221 H HA 0.248 4.802 4.556 -0.003 0.000 0.322 221 H C 1.022 176.331 175.328 -0.030 0.000 1.091 221 H CA 0.142 56.171 56.048 -0.030 0.000 1.291 221 H CB 1.462 31.212 29.762 -0.020 0.000 1.436 221 H HN 0.902 nan 8.280 nan 0.000 0.480 222 G N 1.953 110.778 108.800 0.041 0.000 2.366 222 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.299 222 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.299 222 G C 0.359 175.261 174.900 0.003 0.000 1.020 222 G CA 0.174 45.283 45.100 0.015 0.000 1.026 222 G HN 0.896 nan 8.290 nan 0.000 0.512 223 A N 0.371 123.183 122.820 -0.014 0.000 2.477 223 A HA 0.718 5.037 4.320 -0.003 0.000 0.246 223 A C 0.996 178.570 177.584 -0.016 0.000 1.078 223 A CA 0.962 52.987 52.037 -0.020 0.000 0.770 223 A CB 0.376 19.354 19.000 -0.037 0.000 1.011 223 A HN 1.889 nan 8.150 nan 0.000 0.494 224 T N 0.734 115.282 114.554 -0.010 0.000 2.895 224 T HA 0.421 4.769 4.350 -0.003 0.000 0.283 224 T C 0.835 175.533 174.700 -0.003 0.000 1.014 224 T CA -0.589 61.508 62.100 -0.006 0.000 1.037 224 T CB 1.109 69.975 68.868 -0.003 0.000 1.006 224 T HN 0.623 nan 8.240 nan 0.000 0.468 225 L N 1.431 122.654 121.223 -0.000 0.000 2.079 225 L HA -0.006 4.332 4.340 -0.003 0.000 0.210 225 L C 1.864 178.739 176.870 0.008 0.000 1.081 225 L CA 1.945 56.789 54.840 0.006 0.000 0.752 225 L CB -0.910 41.154 42.059 0.008 0.000 0.896 225 L HN 0.754 nan 8.230 nan 0.000 0.433 226 D N -0.831 119.572 120.400 0.005 0.000 2.097 226 D HA -0.172 4.467 4.640 -0.003 0.000 0.195 226 D C 2.355 178.658 176.300 0.005 0.000 0.989 226 D CA 1.701 55.705 54.000 0.006 0.000 0.827 226 D CB -0.178 40.624 40.800 0.004 0.000 0.966 226 D HN 0.577 nan 8.370 nan 0.000 0.456 227 S N 0.149 115.850 115.700 0.003 0.000 2.382 227 S HA -0.128 4.341 4.470 -0.003 0.000 0.228 227 S C 2.053 176.656 174.600 0.005 0.000 1.027 227 S CA 0.707 58.908 58.200 0.002 0.000 0.991 227 S CB -0.247 62.953 63.200 -0.001 0.000 0.823 227 S HN 0.076 nan 8.310 nan 0.000 0.469 228 M N 1.816 121.421 119.600 0.007 0.000 2.086 228 M HA 0.024 4.502 4.480 -0.003 0.000 0.261 228 M C 2.668 178.979 176.300 0.018 0.000 1.067 228 M CA 1.764 57.072 55.300 0.014 0.000 1.116 228 M CB -1.491 31.120 32.600 0.018 0.000 1.348 228 M HN 0.588 nan 8.290 nan 0.000 0.407 229 A N -0.555 122.275 122.820 0.017 0.000 2.070 229 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 229 A C 2.201 179.792 177.584 0.012 0.000 1.159 229 A CA 1.306 53.353 52.037 0.017 0.000 0.656 229 A CB -0.547 18.463 19.000 0.016 0.000 0.800 229 A HN 0.356 nan 8.150 nan 0.000 0.453 230 K N -0.297 120.108 120.400 0.009 0.000 2.167 230 K HA 0.066 4.385 4.320 -0.003 0.000 0.203 230 K C 0.419 177.021 176.600 0.003 0.000 1.052 230 K CA 0.073 56.363 56.287 0.005 0.000 0.956 230 K CB -0.356 32.146 32.500 0.003 0.000 0.735 230 K HN 0.530 nan 8.250 nan 0.000 0.451 231 L N 2.722 123.948 121.223 0.005 0.000 2.499 231 L HA -0.036 4.302 4.340 -0.003 0.000 0.281 231 L C 0.811 177.677 176.870 -0.005 0.000 1.234 231 L CA 0.061 54.901 54.840 -0.000 0.000 0.839 231 L CB 0.070 42.131 42.059 0.005 0.000 1.104 231 L HN 0.178 nan 8.230 nan 0.000 0.500 232 R N 1.640 122.130 120.500 -0.017 0.000 2.457 232 R HA 0.486 4.824 4.340 -0.003 0.000 0.284 232 R C -2.680 173.596 176.300 -0.040 0.000 1.024 232 R CA -2.075 54.009 56.100 -0.026 0.000 1.025 232 R CB 0.144 30.423 30.300 -0.034 0.000 1.063 232 R HN 0.226 nan 8.270 nan 0.000 0.493 233 P HA -0.028 nan 4.420 nan 0.000 0.265 233 P C -0.322 176.908 177.300 -0.117 0.000 1.193 233 P CA 0.279 63.357 63.100 -0.037 0.000 0.765 233 P CB 1.082 32.774 31.700 -0.012 0.000 0.823 234 A N 2.060 124.747 122.820 -0.222 0.000 2.147 234 A HA 0.144 4.463 4.320 -0.003 0.000 0.211 234 A C 0.856 177.954 177.584 -0.811 0.000 1.160 234 A CA 0.790 52.484 52.037 -0.571 0.000 0.781 234 A CB -0.622 17.884 19.000 -0.823 0.000 0.842 234 A HN 0.514 nan 8.150 nan 0.000 0.475 235 F N -1.159 118.744 119.950 -0.077 0.000 2.831 235 F HA 0.303 4.829 4.527 -0.002 0.000 0.334 235 F C -0.110 175.646 175.800 -0.073 0.000 1.071 235 F CA -0.493 57.453 58.000 -0.092 0.000 1.172 235 F CB 0.959 39.875 39.000 -0.140 0.000 1.054 235 F HN 0.095 nan 8.300 nan 0.000 0.572 236 D N -0.157 120.286 120.400 0.071 0.000 2.764 236 D HA 0.201 4.839 4.640 -0.003 0.000 0.227 236 D C 0.647 176.950 176.300 0.005 0.000 1.347 236 D CA -0.226 53.791 54.000 0.029 0.000 0.953 236 D CB 1.479 42.286 40.800 0.012 0.000 1.476 236 D HN -0.325 nan 8.370 nan 0.000 0.585 237 K N 1.595 121.995 120.400 -0.001 0.000 2.173 237 K HA -0.162 4.157 4.320 -0.003 0.000 0.207 237 K C 1.105 177.702 176.600 -0.004 0.000 1.046 237 K CA 1.564 57.847 56.287 -0.006 0.000 0.929 237 K CB -0.024 32.474 32.500 -0.003 0.000 0.720 237 K HN 0.710 nan 8.250 nan 0.000 0.453 238 E N -1.210 118.988 120.200 -0.003 0.000 2.585 238 E HA 0.232 4.581 4.350 -0.003 0.000 0.206 238 E C 0.621 177.219 176.600 -0.003 0.000 1.007 238 E CA -0.370 56.028 56.400 -0.003 0.000 1.028 238 E CB 0.252 29.950 29.700 -0.003 0.000 1.087 238 E HN 0.094 nan 8.360 nan 0.000 0.455 239 G N -0.222 108.578 108.800 0.001 0.000 2.510 239 G HA2 0.217 4.175 3.960 -0.003 0.000 0.280 239 G HA3 0.217 4.175 3.960 -0.003 0.000 0.280 239 G C 0.260 175.167 174.900 0.012 0.000 1.386 239 G CA 0.221 45.323 45.100 0.004 0.000 1.047 239 G HN 0.124 nan 8.290 nan 0.000 0.527 240 T N -1.931 112.636 114.554 0.021 0.000 3.046 240 T HA 0.199 4.548 4.350 -0.003 0.000 0.270 240 T C 0.074 174.805 174.700 0.051 0.000 0.920 240 T CA -0.073 62.043 62.100 0.027 0.000 0.874 240 T CB 0.172 69.050 68.868 0.017 0.000 1.214 240 T HN 0.187 nan 8.240 nan 0.000 0.536 241 V N 3.914 123.873 119.914 0.076 0.000 2.406 241 V HA 0.562 4.681 4.120 -0.003 0.000 0.272 241 V C 0.701 176.894 176.094 0.164 0.000 1.043 241 V CA -0.208 62.180 62.300 0.146 0.000 0.915 241 V CB 0.942 32.863 31.823 0.164 0.000 0.988 241 V HN 0.622 nan 8.190 nan 0.000 0.466 242 T N 1.976 116.617 114.554 0.144 0.000 2.883 242 T HA 0.678 5.027 4.350 -0.003 0.000 0.284 242 T C 1.159 175.918 174.700 0.099 0.000 1.041 242 T CA -0.032 62.110 62.100 0.071 0.000 1.007 242 T CB 1.947 70.839 68.868 0.040 0.000 1.220 242 T HN 0.586 nan 8.240 nan 0.000 0.552 243 A N 0.268 123.105 122.820 0.027 0.000 1.978 243 A HA 0.179 4.497 4.320 -0.003 0.000 0.220 243 A C 2.315 179.949 177.584 0.083 0.000 1.170 243 A CA 1.979 54.047 52.037 0.052 0.000 0.636 243 A CB -1.643 17.366 19.000 0.014 0.000 0.810 243 A HN 1.144 nan 8.150 nan 0.000 0.448 244 G N 0.533 109.371 108.800 0.063 0.000 2.421 244 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.217 244 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.217 244 G C 1.030 175.980 174.900 0.082 0.000 1.143 244 G CA 1.142 46.275 45.100 0.056 0.000 0.784 244 G HN 0.784 nan 8.290 nan 0.000 0.541 245 N N -0.058 118.712 118.700 0.115 0.000 2.214 245 N HA 0.474 5.213 4.740 -0.003 0.000 0.214 245 N C 0.277 175.898 175.510 0.185 0.000 1.132 245 N CA 0.184 53.324 53.050 0.149 0.000 0.856 245 N CB 0.468 39.042 38.487 0.146 0.000 1.020 245 N HN 0.272 nan 8.380 nan 0.000 0.509 246 A N 0.137 123.064 122.820 0.177 0.000 2.311 246 A HA 0.711 5.030 4.320 -0.003 0.000 0.334 246 A C 0.419 177.980 177.584 -0.038 0.000 1.139 246 A CA -0.496 51.605 52.037 0.107 0.000 0.830 246 A CB 0.636 19.817 19.000 0.301 0.000 1.234 246 A HN 0.401 nan 8.150 nan 0.000 0.483 247 S N 0.345 115.868 115.700 -0.296 0.000 2.596 247 S HA 0.527 4.996 4.470 -0.003 0.000 0.260 247 S C 0.624 175.181 174.600 -0.072 0.000 1.336 247 S CA 0.027 58.110 58.200 -0.195 0.000 0.993 247 S CB 0.519 63.434 63.200 -0.475 0.000 0.923 247 S HN 1.500 nan 8.310 nan 0.000 0.567 248 G N -0.461 108.324 108.800 -0.026 0.000 2.522 248 G HA2 0.561 4.519 3.960 -0.003 0.000 0.304 248 G HA3 0.561 4.519 3.960 -0.003 0.000 0.304 248 G C -0.778 173.985 174.900 -0.228 0.000 1.210 248 G CA -1.267 43.716 45.100 -0.194 0.000 0.960 248 G HN 0.755 nan 8.290 nan 0.000 0.497 249 L N 0.928 121.963 121.223 -0.313 0.000 2.276 249 L HA 0.423 4.761 4.340 -0.003 0.000 0.286 249 L C -0.303 176.430 176.870 -0.228 0.000 1.061 249 L CA -0.509 54.118 54.840 -0.355 0.000 0.807 249 L CB 1.009 42.563 42.059 -0.841 0.000 1.177 249 L HN 0.506 nan 8.230 nan 0.000 0.429 250 N N 1.128 119.769 118.700 -0.097 0.000 2.934 250 N HA 0.509 5.247 4.740 -0.003 0.000 0.253 250 N C -1.861 173.667 175.510 0.030 0.000 1.466 250 N CA -0.923 52.095 53.050 -0.053 0.000 0.858 250 N CB 1.752 40.142 38.487 -0.161 0.000 1.459 250 N HN 0.382 nan 8.380 nan 0.000 0.532 251 D N -0.523 119.910 120.400 0.056 0.000 2.619 251 D HA 0.756 5.394 4.640 -0.003 0.000 0.241 251 D C -0.246 176.110 176.300 0.093 0.000 1.087 251 D CA -0.302 53.750 54.000 0.088 0.000 0.851 251 D CB 1.962 42.873 40.800 0.185 0.000 1.474 251 D HN 0.664 nan 8.370 nan 0.000 0.478 252 G N -0.670 108.115 108.800 -0.024 0.000 2.328 252 G HA2 0.623 4.581 3.960 -0.003 0.000 0.295 252 G HA3 0.623 4.581 3.960 -0.003 0.000 0.295 252 G C -1.938 172.876 174.900 -0.143 0.000 1.413 252 G CA -0.227 44.825 45.100 -0.080 0.000 0.817 252 G HN 0.618 nan 8.290 nan 0.000 0.546 253 A N -1.229 121.499 122.820 -0.152 0.000 2.527 253 A HA 1.158 5.477 4.320 -0.003 0.000 0.293 253 A C -0.318 177.217 177.584 -0.083 0.000 1.117 253 A CA 0.105 52.067 52.037 -0.125 0.000 0.723 253 A CB 1.665 20.576 19.000 -0.150 0.000 1.313 253 A HN 2.645 nan 8.150 nan 0.000 0.411 254 A N -0.672 122.109 122.820 -0.065 0.000 2.555 254 A HA 0.917 5.236 4.320 -0.003 0.000 0.297 254 A C -0.579 176.986 177.584 -0.032 0.000 1.060 254 A CA 0.266 52.283 52.037 -0.033 0.000 0.710 254 A CB 0.734 19.720 19.000 -0.023 0.000 1.282 254 A HN 2.665 nan 8.150 nan 0.000 0.399 255 A N 0.255 123.069 122.820 -0.009 0.000 2.583 255 A HA 1.083 5.401 4.320 -0.003 0.000 0.289 255 A C -0.490 177.095 177.584 0.002 0.000 1.151 255 A CA -0.112 51.913 52.037 -0.021 0.000 0.695 255 A CB 1.156 20.135 19.000 -0.034 0.000 1.290 255 A HN 2.677 nan 8.150 nan 0.000 0.419 256 A N -0.339 122.470 122.820 -0.019 0.000 2.449 256 A HA 0.690 5.009 4.320 -0.003 0.000 0.302 256 A C -1.558 176.012 177.584 -0.024 0.000 1.048 256 A CA -0.438 51.592 52.037 -0.013 0.000 0.708 256 A CB 1.342 20.326 19.000 -0.027 0.000 1.274 256 A HN 1.856 nan 8.150 nan 0.000 0.410 257 L N 2.798 124.012 121.223 -0.014 0.000 2.264 257 L HA 0.668 5.007 4.340 -0.003 0.000 0.289 257 L C -0.973 175.884 176.870 -0.021 0.000 1.044 257 L CA -0.082 54.748 54.840 -0.017 0.000 0.807 257 L CB 0.422 42.478 42.059 -0.004 0.000 1.192 257 L HN 0.592 nan 8.230 nan 0.000 0.425 258 L N 6.567 127.775 121.223 -0.025 0.000 2.334 258 L HA 0.769 5.107 4.340 -0.003 0.000 0.272 258 L C -0.036 176.825 176.870 -0.014 0.000 1.020 258 L CA -0.699 54.127 54.840 -0.024 0.000 0.812 258 L CB 1.678 43.717 42.059 -0.033 0.000 1.264 258 L HN 0.822 nan 8.230 nan 0.000 0.439 259 M N -0.103 119.491 119.600 -0.010 0.000 3.012 259 M HA 0.423 4.901 4.480 -0.003 0.000 0.272 259 M C -0.751 175.549 176.300 -0.001 0.000 1.187 259 M CA -0.799 54.498 55.300 -0.004 0.000 0.813 259 M CB 1.960 34.559 32.600 -0.002 0.000 1.626 259 M HN 0.477 nan 8.290 nan 0.000 0.507 260 S N -0.358 115.343 115.700 0.003 0.000 2.579 260 S HA 0.138 4.606 4.470 -0.003 0.000 0.275 260 S C 0.683 175.287 174.600 0.006 0.000 1.345 260 S CA 0.447 58.651 58.200 0.006 0.000 1.031 260 S CB 1.253 64.458 63.200 0.008 0.000 0.892 260 S HN 0.964 nan 8.310 nan 0.000 0.529 261 E N 1.921 122.125 120.200 0.008 0.000 2.130 261 E HA -0.208 4.141 4.350 -0.003 0.000 0.196 261 E C 2.043 178.648 176.600 0.008 0.000 0.998 261 E CA 1.376 57.781 56.400 0.008 0.000 0.806 261 E CB -0.553 29.155 29.700 0.012 0.000 0.738 261 E HN 0.870 nan 8.360 nan 0.000 0.459 262 A N 0.670 123.495 122.820 0.009 0.000 1.929 262 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 262 A C 2.004 179.592 177.584 0.007 0.000 1.176 262 A CA 1.585 53.627 52.037 0.008 0.000 0.628 262 A CB -0.468 18.537 19.000 0.009 0.000 0.816 262 A HN 0.349 nan 8.150 nan 0.000 0.444 263 E N 0.315 120.519 120.200 0.006 0.000 2.072 263 E HA -0.053 4.296 4.350 -0.003 0.000 0.191 263 E C 1.998 178.601 176.600 0.005 0.000 0.985 263 E CA 1.503 57.907 56.400 0.006 0.000 0.801 263 E CB -0.402 29.301 29.700 0.005 0.000 0.750 263 E HN 0.450 nan 8.360 nan 0.000 0.452 264 A N 0.169 122.992 122.820 0.004 0.000 1.883 264 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 264 A C 2.466 180.052 177.584 0.004 0.000 1.186 264 A CA 2.019 54.058 52.037 0.003 0.000 0.624 264 A CB -1.207 17.794 19.000 0.001 0.000 0.822 264 A HN 0.348 nan 8.150 nan 0.000 0.444 265 S N -0.691 115.013 115.700 0.005 0.000 2.359 265 S HA -0.224 4.244 4.470 -0.003 0.000 0.224 265 S C 2.189 176.793 174.600 0.006 0.000 1.035 265 S CA 1.673 59.876 58.200 0.006 0.000 1.018 265 S CB -0.347 62.857 63.200 0.007 0.000 0.876 265 S HN 0.630 nan 8.310 nan 0.000 0.448 266 R N 0.264 120.767 120.500 0.006 0.000 2.105 266 R HA -0.012 4.326 4.340 -0.003 0.000 0.239 266 R C 2.404 178.708 176.300 0.006 0.000 1.135 266 R CA 1.495 57.598 56.100 0.006 0.000 0.967 266 R CB -0.273 30.030 30.300 0.006 0.000 0.861 266 R HN 0.373 nan 8.270 nan 0.000 0.442 267 R N -0.334 120.170 120.500 0.006 0.000 2.307 267 R HA 0.048 4.386 4.340 -0.003 0.000 0.199 267 R C 0.965 177.269 176.300 0.006 0.000 1.000 267 R CA 0.537 56.641 56.100 0.006 0.000 1.023 267 R CB 0.282 30.585 30.300 0.006 0.000 0.908 267 R HN 0.405 nan 8.270 nan 0.000 0.473 268 G N 1.601 110.404 108.800 0.006 0.000 2.198 268 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.260 268 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.260 268 G C 0.103 175.007 174.900 0.006 0.000 1.025 268 G CA -0.032 45.072 45.100 0.006 0.000 0.769 268 G HN 0.260 nan 8.290 nan 0.000 0.507 269 I N 0.098 120.671 120.570 0.005 0.000 2.428 269 I HA 0.305 4.473 4.170 -0.003 0.000 0.289 269 I C 0.640 176.758 176.117 0.002 0.000 1.019 269 I CA -0.615 60.688 61.300 0.005 0.000 1.351 269 I CB 1.489 39.491 38.000 0.003 0.000 1.412 269 I HN 0.144 nan 8.210 nan 0.000 0.513 270 Q N 9.163 128.964 119.800 0.001 0.000 2.421 270 Q HA 0.390 4.729 4.340 -0.003 0.000 0.242 270 Q C -2.508 173.484 176.000 -0.014 0.000 1.024 270 Q CA -1.834 53.967 55.803 -0.003 0.000 0.891 270 Q CB 0.798 29.535 28.738 -0.001 0.000 1.222 270 Q HN 0.223 nan 8.270 nan 0.000 0.483 271 P HA 0.002 nan 4.420 nan 0.000 0.272 271 P C 0.089 177.358 177.300 -0.052 0.000 1.223 271 P CA -0.516 62.566 63.100 -0.030 0.000 0.784 271 P CB 0.711 32.400 31.700 -0.019 0.000 0.923 272 L N 0.591 121.761 121.223 -0.089 0.000 2.275 272 L HA 0.185 4.523 4.340 -0.003 0.000 0.215 272 L C 1.235 178.052 176.870 -0.089 0.000 1.119 272 L CA 1.388 56.145 54.840 -0.139 0.000 0.790 272 L CB -1.587 40.326 42.059 -0.243 0.000 0.919 272 L HN 0.693 nan 8.230 nan 0.000 0.443 273 G N -1.377 107.394 108.800 -0.050 0.000 2.355 273 G HA2 0.289 4.247 3.960 -0.003 0.000 0.296 273 G HA3 0.289 4.247 3.960 -0.003 0.000 0.296 273 G C -1.353 173.550 174.900 0.004 0.000 1.507 273 G CA -0.924 44.168 45.100 -0.013 0.000 0.823 273 G HN -0.033 nan 8.290 nan 0.000 0.569 274 R N 0.540 121.059 120.500 0.031 0.000 2.460 274 R HA 0.607 4.945 4.340 -0.003 0.000 0.303 274 R C -0.385 175.937 176.300 0.037 0.000 0.968 274 R CA -0.854 55.265 56.100 0.033 0.000 0.889 274 R CB 0.911 31.239 30.300 0.048 0.000 1.123 274 R HN 0.425 nan 8.270 nan 0.000 0.455 275 I N 5.583 126.166 120.570 0.022 0.000 2.363 275 I HA 0.003 4.171 4.170 -0.003 0.000 0.292 275 I C 0.992 177.113 176.117 0.006 0.000 1.075 275 I CA -0.229 61.084 61.300 0.021 0.000 1.333 275 I CB 1.471 39.483 38.000 0.020 0.000 1.415 275 I HN 0.547 nan 8.210 nan 0.000 0.502 276 V N 4.408 124.296 119.914 -0.043 0.000 2.825 276 V HA 0.019 4.138 4.120 -0.003 0.000 0.246 276 V C 0.723 176.727 176.094 -0.150 0.000 1.068 276 V CA 0.963 63.183 62.300 -0.134 0.000 1.088 276 V CB -0.063 31.569 31.823 -0.318 0.000 0.733 276 V HN 0.918 nan 8.190 nan 0.000 0.468 277 S N -0.877 114.764 115.700 -0.098 0.000 2.611 277 S HA 0.527 4.995 4.470 -0.003 0.000 0.270 277 S C -1.940 172.730 174.600 0.117 0.000 1.131 277 S CA -0.887 57.287 58.200 -0.042 0.000 0.826 277 S CB 1.759 64.837 63.200 -0.204 0.000 1.095 277 S HN 0.547 nan 8.310 nan 0.000 0.461 278 W N 0.292 121.552 121.300 -0.066 0.000 3.025 278 W HA 0.863 5.519 4.660 -0.007 0.000 0.343 278 W C -1.662 174.845 176.519 -0.019 0.000 1.246 278 W CA -0.880 56.447 57.345 -0.031 0.000 1.178 278 W CB 1.014 30.465 29.460 -0.015 0.000 1.463 278 W HN 1.508 nan 8.180 nan 0.000 0.578 279 A N 1.188 123.879 122.820 -0.216 0.000 2.574 279 A HA 0.676 4.994 4.320 -0.003 0.000 0.297 279 A C -1.592 175.947 177.584 -0.074 0.000 1.062 279 A CA -0.483 51.265 52.037 -0.482 0.000 0.686 279 A CB 1.783 20.616 19.000 -0.278 0.000 1.285 279 A HN 0.745 nan 8.150 nan 0.000 0.403 280 T N 0.706 115.189 114.554 -0.119 0.000 2.921 280 T HA 0.642 4.990 4.350 -0.003 0.000 0.297 280 T C -1.438 173.274 174.700 0.019 0.000 1.013 280 T CA -0.253 61.901 62.100 0.090 0.000 0.990 280 T CB 0.935 69.974 68.868 0.284 0.000 1.023 280 T HN 1.124 nan 8.240 nan 0.000 0.447 281 V N 3.117 123.051 119.914 0.034 0.000 3.007 281 V HA 0.873 4.991 4.120 -0.003 0.000 0.311 281 V C 0.799 176.915 176.094 0.036 0.000 1.120 281 V CA -0.860 61.450 62.300 0.017 0.000 0.980 281 V CB 2.220 34.042 31.823 -0.002 0.000 1.033 281 V HN 1.041 nan 8.190 nan 0.000 0.429 282 G N 0.737 109.554 108.800 0.027 0.000 2.462 282 G HA2 0.784 4.743 3.960 -0.003 0.000 0.319 282 G HA3 0.784 4.743 3.960 -0.003 0.000 0.319 282 G C -0.669 174.245 174.900 0.024 0.000 1.171 282 G CA -0.205 44.913 45.100 0.031 0.000 0.920 282 G HN 1.279 nan 8.290 nan 0.000 0.499 283 V N -2.300 117.632 119.914 0.029 0.000 3.181 283 V HA 0.588 4.706 4.120 -0.003 0.000 0.307 283 V C -0.751 175.360 176.094 0.028 0.000 1.310 283 V CA -1.276 61.042 62.300 0.030 0.000 1.067 283 V CB 1.676 33.526 31.823 0.045 0.000 1.081 283 V HN 0.589 nan 8.190 nan 0.000 0.453 284 D N 1.761 122.180 120.400 0.033 0.000 2.472 284 D HA 0.210 4.848 4.640 -0.003 0.000 0.248 284 D C -1.593 174.749 176.300 0.069 0.000 1.174 284 D CA -1.076 52.947 54.000 0.039 0.000 0.883 284 D CB 1.777 42.600 40.800 0.039 0.000 1.149 284 D HN 0.393 nan 8.370 nan 0.000 0.488 285 P HA -0.198 nan 4.420 nan 0.000 0.216 285 P C 1.073 178.471 177.300 0.164 0.000 1.154 285 P CA 1.609 64.824 63.100 0.191 0.000 0.865 285 P CB 0.209 32.107 31.700 0.330 0.000 0.789 286 K N -0.620 119.819 120.400 0.066 0.000 2.152 286 K HA -0.061 4.257 4.320 -0.003 0.000 0.206 286 K C 0.956 177.555 176.600 -0.001 0.000 1.048 286 K CA 1.469 57.717 56.287 -0.064 0.000 0.933 286 K CB -0.310 32.049 32.500 -0.235 0.000 0.721 286 K HN 0.184 nan 8.250 nan 0.000 0.447 287 V N -0.684 119.247 119.914 0.029 0.000 2.759 287 V HA 0.125 4.243 4.120 -0.003 0.000 0.342 287 V C 0.942 177.062 176.094 0.044 0.000 1.228 287 V CA -0.539 61.783 62.300 0.037 0.000 1.302 287 V CB 0.083 31.958 31.823 0.087 0.000 1.496 287 V HN 0.122 nan 8.190 nan 0.000 0.628 288 M N 0.914 120.546 119.600 0.053 0.000 2.202 288 M HA 0.152 4.630 4.480 -0.003 0.000 0.262 288 M C 1.829 178.160 176.300 0.052 0.000 1.063 288 M CA 2.576 57.917 55.300 0.068 0.000 1.097 288 M CB -1.468 31.190 32.600 0.098 0.000 1.382 288 M HN 0.326 nan 8.290 nan 0.000 0.413 289 G N -0.016 108.800 108.800 0.027 0.000 2.516 289 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.221 289 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.221 289 G C 1.508 176.384 174.900 -0.039 0.000 1.107 289 G CA 1.339 46.444 45.100 0.008 0.000 0.747 289 G HN 0.745 nan 8.290 nan 0.000 0.567 290 T N -2.410 112.127 114.554 -0.028 0.000 3.129 290 T HA 0.259 4.607 4.350 -0.003 0.000 0.251 290 T C 2.288 176.990 174.700 0.003 0.000 1.117 290 T CA 0.931 63.007 62.100 -0.039 0.000 1.034 290 T CB 0.322 69.211 68.868 0.035 0.000 0.968 290 T HN 0.153 nan 8.240 nan 0.000 0.526 291 G N 2.845 111.662 108.800 0.029 0.000 2.505 291 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.220 291 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.220 291 G C -0.608 174.320 174.900 0.047 0.000 1.145 291 G CA 0.709 45.836 45.100 0.046 0.000 0.761 291 G HN 0.474 nan 8.290 nan 0.000 0.571 292 P HA 0.008 nan 4.420 nan 0.000 0.222 292 P C 1.700 179.023 177.300 0.038 0.000 1.147 292 P CA 0.522 63.669 63.100 0.079 0.000 0.790 292 P CB 0.008 31.778 31.700 0.116 0.000 0.780 293 I N 0.918 121.481 120.570 -0.013 0.000 2.110 293 I HA -0.120 4.048 4.170 -0.003 0.000 0.236 293 I C -0.363 175.737 176.117 -0.029 0.000 1.068 293 I CA 1.729 62.994 61.300 -0.057 0.000 1.333 293 I CB -2.050 35.917 38.000 -0.055 0.000 1.054 293 I HN 0.021 nan 8.210 nan 0.000 0.402 294 P HA -0.166 nan 4.420 nan 0.000 0.217 294 P C 1.405 178.705 177.300 -0.000 0.000 1.150 294 P CA 2.019 65.117 63.100 -0.004 0.000 0.832 294 P CB -0.045 31.657 31.700 0.004 0.000 0.787 295 A N 0.378 123.210 122.820 0.020 0.000 1.883 295 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 295 A C 2.486 180.096 177.584 0.045 0.000 1.186 295 A CA 2.328 54.385 52.037 0.033 0.000 0.624 295 A CB -1.532 17.510 19.000 0.071 0.000 0.822 295 A HN 0.206 nan 8.150 nan 0.000 0.444 296 S N -0.514 115.229 115.700 0.072 0.000 2.383 296 S HA -0.114 4.354 4.470 -0.003 0.000 0.227 296 S C 2.039 176.683 174.600 0.075 0.000 1.026 296 S CA 1.218 59.491 58.200 0.121 0.000 0.981 296 S CB -0.293 63.031 63.200 0.206 0.000 0.818 296 S HN 0.592 nan 8.310 nan 0.000 0.472 297 R N 1.147 121.659 120.500 0.020 0.000 2.096 297 R HA -0.033 4.305 4.340 -0.003 0.000 0.235 297 R C 2.338 178.636 176.300 -0.004 0.000 1.127 297 R CA 1.246 57.351 56.100 0.008 0.000 0.968 297 R CB -0.222 30.067 30.300 -0.017 0.000 0.861 297 R HN 0.126 nan 8.270 nan 0.000 0.440 298 K N 1.167 121.551 120.400 -0.027 0.000 2.057 298 K HA -0.046 4.272 4.320 -0.003 0.000 0.206 298 K C 1.848 178.394 176.600 -0.091 0.000 1.050 298 K CA 1.704 57.950 56.287 -0.067 0.000 0.935 298 K CB -0.405 32.037 32.500 -0.096 0.000 0.715 298 K HN 0.133 nan 8.250 nan 0.000 0.439 299 A N 0.705 123.484 122.820 -0.068 0.000 1.902 299 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 299 A C 2.275 179.805 177.584 -0.090 0.000 1.181 299 A CA 1.659 53.645 52.037 -0.086 0.000 0.623 299 A CB -0.711 18.284 19.000 -0.008 0.000 0.818 299 A HN 0.318 nan 8.150 nan 0.000 0.443 300 L N -0.682 120.542 121.223 0.001 0.000 2.017 300 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 300 L C 2.731 179.602 176.870 0.001 0.000 1.073 300 L CA 1.909 56.783 54.840 0.057 0.000 0.745 300 L CB -0.558 41.600 42.059 0.165 0.000 0.894 300 L HN 0.662 nan 8.230 nan 0.000 0.432 301 E N 0.680 120.873 120.200 -0.012 0.000 2.085 301 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 301 E C 2.323 178.879 176.600 -0.073 0.000 0.994 301 E CA 1.278 57.663 56.400 -0.025 0.000 0.801 301 E CB 0.002 29.684 29.700 -0.029 0.000 0.743 301 E HN 0.378 nan 8.360 nan 0.000 0.453 302 R N -0.128 120.300 120.500 -0.120 0.000 2.120 302 R HA -0.082 4.256 4.340 -0.003 0.000 0.234 302 R C 2.308 178.488 176.300 -0.200 0.000 1.123 302 R CA 1.141 57.148 56.100 -0.155 0.000 0.975 302 R CB -0.221 29.961 30.300 -0.197 0.000 0.866 302 R HN 0.220 nan 8.270 nan 0.000 0.446 303 A N -0.067 122.573 122.820 -0.301 0.000 2.119 303 A HA 0.142 4.460 4.320 -0.003 0.000 0.216 303 A C 1.442 178.796 177.584 -0.383 0.000 1.152 303 A CA 0.841 52.540 52.037 -0.563 0.000 0.708 303 A CB -0.166 18.119 19.000 -1.191 0.000 0.805 303 A HN 0.439 nan 8.150 nan 0.000 0.460 304 G N -2.601 106.127 108.800 -0.120 0.000 2.198 304 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.257 304 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.257 304 G C -0.326 174.744 174.900 0.283 0.000 1.042 304 G CA 0.355 45.491 45.100 0.060 0.000 0.791 304 G HN 0.362 nan 8.290 nan 0.000 0.502 305 W N 0.237 121.551 121.300 0.024 0.000 2.578 305 W HA 0.688 5.347 4.660 -0.001 0.000 0.346 305 W C 0.621 177.162 176.519 0.037 0.000 1.075 305 W CA -1.723 55.642 57.345 0.033 0.000 1.233 305 W CB 1.021 30.507 29.460 0.044 0.000 1.358 305 W HN 0.017 nan 8.180 nan 0.000 0.574 306 K N 2.001 122.543 120.400 0.235 0.000 2.087 306 K HA 0.323 4.641 4.320 -0.003 0.000 0.255 306 K C 1.238 177.937 176.600 0.165 0.000 0.988 306 K CA -0.721 55.657 56.287 0.152 0.000 0.915 306 K CB 1.506 34.057 32.500 0.085 0.000 1.043 306 K HN 0.308 nan 8.250 nan 0.000 0.457 307 I N 1.138 121.799 120.570 0.152 0.000 2.248 307 I HA -0.262 3.906 4.170 -0.003 0.000 0.248 307 I C 2.095 178.307 176.117 0.158 0.000 1.107 307 I CA 1.727 63.142 61.300 0.191 0.000 1.373 307 I CB -0.428 37.661 38.000 0.149 0.000 1.055 307 I HN 0.913 nan 8.210 nan 0.000 0.418 308 G N -0.189 108.668 108.800 0.094 0.000 2.559 308 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.216 308 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.216 308 G C 1.147 176.046 174.900 -0.002 0.000 1.126 308 G CA 0.442 45.575 45.100 0.055 0.000 0.778 308 G HN 0.298 nan 8.290 nan 0.000 0.543 309 D N 0.254 120.632 120.400 -0.036 0.000 2.277 309 D HA 0.027 4.666 4.640 -0.003 0.000 0.208 309 D C 1.323 177.476 176.300 -0.244 0.000 0.962 309 D CA 0.071 53.962 54.000 -0.181 0.000 0.865 309 D CB 0.089 40.701 40.800 -0.314 0.000 0.939 309 D HN 0.244 nan 8.370 nan 0.000 0.510 310 L N 1.420 122.575 121.223 -0.114 0.000 2.456 310 L HA 0.026 4.364 4.340 -0.003 0.000 0.272 310 L C 1.243 178.057 176.870 -0.093 0.000 1.189 310 L CA 0.057 54.839 54.840 -0.096 0.000 0.846 310 L CB 0.736 42.823 42.059 0.046 0.000 1.111 310 L HN -0.182 nan 8.230 nan 0.000 0.475 311 D N 1.824 122.159 120.400 -0.109 0.000 2.388 311 D HA 0.214 4.852 4.640 -0.003 0.000 0.208 311 D C -0.186 176.068 176.300 -0.076 0.000 1.035 311 D CA 0.558 54.506 54.000 -0.086 0.000 0.875 311 D CB 1.009 41.755 40.800 -0.090 0.000 0.984 311 D HN 0.135 nan 8.370 nan 0.000 0.508 312 L N 0.380 121.555 121.223 -0.081 0.000 2.506 312 L HA 0.413 4.751 4.340 -0.003 0.000 0.257 312 L C -1.764 175.026 176.870 -0.133 0.000 0.964 312 L CA -0.745 54.039 54.840 -0.094 0.000 0.836 312 L CB 2.527 44.553 42.059 -0.056 0.000 1.384 312 L HN -0.331 nan 8.230 nan 0.000 0.410 313 V N 2.919 122.706 119.914 -0.212 0.000 2.808 313 V HA 0.588 4.706 4.120 -0.003 0.000 0.308 313 V C -1.107 174.854 176.094 -0.221 0.000 1.099 313 V CA -0.673 61.439 62.300 -0.313 0.000 0.920 313 V CB 2.192 33.552 31.823 -0.772 0.000 1.014 313 V HN 0.669 nan 8.190 nan 0.000 0.425 314 E N 3.072 123.194 120.200 -0.130 0.000 2.141 314 E HA 0.631 4.980 4.350 -0.003 0.000 0.259 314 E C -0.497 176.093 176.600 -0.017 0.000 0.883 314 E CA -0.314 56.059 56.400 -0.046 0.000 0.744 314 E CB 2.074 31.784 29.700 0.016 0.000 1.150 314 E HN 0.777 nan 8.360 nan 0.000 0.420 315 A N 2.439 125.264 122.820 0.007 0.000 2.258 315 A HA 0.646 4.964 4.320 -0.003 0.000 0.316 315 A C 0.199 177.863 177.584 0.133 0.000 1.279 315 A CA -0.557 51.548 52.037 0.115 0.000 0.876 315 A CB 0.794 19.926 19.000 0.219 0.000 1.170 315 A HN 0.592 nan 8.150 nan 0.000 0.520 316 A N 2.824 125.724 122.820 0.134 0.000 2.520 316 A HA 0.378 4.696 4.320 -0.003 0.000 0.245 316 A C 0.280 177.925 177.584 0.102 0.000 1.072 316 A CA -0.041 52.079 52.037 0.139 0.000 0.761 316 A CB -0.161 18.950 19.000 0.185 0.000 1.004 316 A HN 0.782 nan 8.150 nan 0.000 0.499 317 E N 2.842 123.092 120.200 0.083 0.000 1.964 317 E HA 0.320 4.668 4.350 -0.003 0.000 0.264 317 E C 1.082 177.572 176.600 -0.184 0.000 1.120 317 E CA 0.164 56.591 56.400 0.046 0.000 1.061 317 E CB 0.497 30.304 29.700 0.178 0.000 1.190 317 E HN 0.739 nan 8.360 nan 0.000 0.459 318 A N 2.705 125.365 122.820 -0.268 0.000 1.902 318 A HA -0.041 4.277 4.320 -0.003 0.000 0.217 318 A C 0.349 177.403 177.584 -0.883 0.000 1.181 318 A CA 1.140 52.813 52.037 -0.606 0.000 0.623 318 A CB 0.019 18.864 19.000 -0.258 0.000 0.818 318 A HN 0.427 nan 8.150 nan 0.000 0.443 319 F N -4.397 115.491 119.950 -0.104 0.000 2.608 319 F HA 0.562 5.087 4.527 -0.004 0.000 0.309 319 F C 1.010 176.740 175.800 -0.116 0.000 1.103 319 F CA -0.489 57.467 58.000 -0.072 0.000 0.954 319 F CB 1.443 40.391 39.000 -0.087 0.000 1.267 319 F HN 0.054 nan 8.300 nan 0.000 0.444 320 A N 1.779 124.653 122.820 0.090 0.000 1.917 320 A HA -0.099 4.220 4.320 -0.003 0.000 0.219 320 A C 2.263 179.679 177.584 -0.280 0.000 1.182 320 A CA 2.462 54.414 52.037 -0.143 0.000 0.633 320 A CB -1.134 17.914 19.000 0.079 0.000 0.819 320 A HN 0.979 nan 8.150 nan 0.000 0.448 321 A N 0.168 122.935 122.820 -0.089 0.000 1.873 321 A HA -0.290 4.029 4.320 -0.003 0.000 0.218 321 A C 2.163 179.606 177.584 -0.235 0.000 1.193 321 A CA 2.573 54.526 52.037 -0.139 0.000 0.629 321 A CB -0.763 18.180 19.000 -0.094 0.000 0.826 321 A HN 0.766 nan 8.150 nan 0.000 0.447 322 Q N -0.288 119.413 119.800 -0.166 0.000 2.083 322 Q HA 0.228 4.567 4.340 -0.003 0.000 0.198 322 Q C 1.920 177.759 176.000 -0.267 0.000 0.969 322 Q CA 1.998 57.667 55.803 -0.223 0.000 0.838 322 Q CB -1.039 27.647 28.738 -0.087 0.000 0.900 322 Q HN 0.490 nan 8.270 nan 0.000 0.436 323 A N 0.742 123.409 122.820 -0.255 0.000 1.908 323 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 323 A C 2.386 179.749 177.584 -0.367 0.000 1.181 323 A CA 1.500 53.378 52.037 -0.264 0.000 0.627 323 A CB -1.303 17.533 19.000 -0.274 0.000 0.818 323 A HN 0.621 nan 8.150 nan 0.000 0.445 324 C N -1.046 117.911 119.300 -0.572 0.000 2.398 324 C HA -0.076 4.383 4.460 -0.003 0.000 0.276 324 C C 3.335 178.147 174.990 -0.296 0.000 1.222 324 C CA 1.055 59.839 59.018 -0.391 0.000 1.746 324 C CB -1.470 26.067 27.740 -0.339 0.000 2.039 324 C HN 0.715 nan 8.230 nan 0.000 0.470 325 A N -0.102 122.431 122.820 -0.479 0.000 1.902 325 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 325 A C 2.297 179.502 177.584 -0.632 0.000 1.181 325 A CA 2.174 53.701 52.037 -0.850 0.000 0.623 325 A CB -0.753 17.248 19.000 -1.666 0.000 0.818 325 A HN 0.379 nan 8.150 nan 0.000 0.443 326 V N 0.992 120.657 119.914 -0.415 0.000 2.261 326 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 326 V C 2.365 178.338 176.094 -0.202 0.000 1.047 326 V CA 2.255 64.406 62.300 -0.248 0.000 1.015 326 V CB -1.014 30.765 31.823 -0.073 0.000 0.642 326 V HN 0.565 nan 8.190 nan 0.000 0.446 327 N N 0.218 118.903 118.700 -0.025 0.000 2.061 327 N HA -0.224 4.514 4.740 -0.003 0.000 0.193 327 N C 1.812 177.283 175.510 -0.064 0.000 1.030 327 N CA 1.757 54.860 53.050 0.088 0.000 0.856 327 N CB -0.431 38.223 38.487 0.279 0.000 1.023 327 N HN 0.489 nan 8.380 nan 0.000 0.424 328 K N 0.627 120.996 120.400 -0.051 0.000 2.032 328 K HA -0.140 4.178 4.320 -0.003 0.000 0.209 328 K C 1.211 177.810 176.600 -0.002 0.000 1.048 328 K CA 1.674 57.967 56.287 0.009 0.000 0.927 328 K CB -0.028 32.522 32.500 0.083 0.000 0.712 328 K HN 0.032 nan 8.250 nan 0.000 0.441 329 D N 0.159 120.542 120.400 -0.029 0.000 2.097 329 D HA -0.096 4.542 4.640 -0.003 0.000 0.197 329 D C 1.845 178.052 176.300 -0.155 0.000 0.984 329 D CA 0.987 54.988 54.000 0.001 0.000 0.826 329 D CB -0.016 40.840 40.800 0.094 0.000 0.973 329 D HN 0.157 nan 8.370 nan 0.000 0.460 330 L N -0.524 120.475 121.223 -0.373 0.000 2.093 330 L HA 0.023 4.361 4.340 -0.003 0.000 0.208 330 L C 1.750 178.370 176.870 -0.418 0.000 1.085 330 L CA 1.021 55.510 54.840 -0.584 0.000 0.755 330 L CB -0.467 40.782 42.059 -1.350 0.000 0.904 330 L HN 0.245 nan 8.230 nan 0.000 0.435 331 G N -0.729 107.873 108.800 -0.330 0.000 2.148 331 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.254 331 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.254 331 G C -0.095 174.836 174.900 0.053 0.000 0.981 331 G CA 0.189 45.238 45.100 -0.085 0.000 0.670 331 G HN 0.367 nan 8.290 nan 0.000 0.528 332 W N 0.572 121.898 121.300 0.043 0.000 2.137 332 W HA 0.605 5.263 4.660 -0.003 0.000 0.344 332 W C 0.121 176.663 176.519 0.039 0.000 1.286 332 W CA -2.341 55.028 57.345 0.040 0.000 1.240 332 W CB 0.263 29.750 29.460 0.045 0.000 1.141 332 W HN 0.104 nan 8.180 nan 0.000 0.579 333 D N 3.218 123.790 120.400 0.286 0.000 2.451 333 D HA -0.011 4.627 4.640 -0.003 0.000 0.254 333 D C -1.260 175.125 176.300 0.141 0.000 1.204 333 D CA -1.308 52.790 54.000 0.164 0.000 0.896 333 D CB 1.175 42.028 40.800 0.087 0.000 1.136 333 D HN 0.098 nan 8.370 nan 0.000 0.499 334 P HA -0.055 nan 4.420 nan 0.000 0.222 334 P C 0.971 178.295 177.300 0.040 0.000 1.147 334 P CA 0.574 63.751 63.100 0.128 0.000 0.790 334 P CB 0.255 32.045 31.700 0.150 0.000 0.780 335 S N -0.293 115.423 115.700 0.026 0.000 2.603 335 S HA 0.015 4.484 4.470 -0.003 0.000 0.229 335 S C 1.476 176.057 174.600 -0.032 0.000 0.972 335 S CA 0.452 58.649 58.200 -0.005 0.000 0.935 335 S CB -0.916 62.284 63.200 -0.000 0.000 0.769 335 S HN 0.370 nan 8.310 nan 0.000 0.536 336 I N -2.205 118.334 120.570 -0.052 0.000 3.974 336 I HA 0.387 4.556 4.170 -0.003 0.000 0.334 336 I C -0.615 175.409 176.117 -0.155 0.000 1.437 336 I CA -0.248 60.997 61.300 -0.091 0.000 1.113 336 I CB 0.491 38.437 38.000 -0.089 0.000 1.063 336 I HN -0.154 nan 8.210 nan 0.000 0.400 337 V N 2.617 122.443 119.914 -0.146 0.000 2.409 337 V HA 0.389 4.508 4.120 -0.003 0.000 0.291 337 V C -0.163 175.879 176.094 -0.086 0.000 1.020 337 V CA -0.564 61.620 62.300 -0.194 0.000 0.848 337 V CB 0.969 32.659 31.823 -0.222 0.000 0.990 337 V HN 0.529 nan 8.190 nan 0.000 0.430 338 N N 2.769 121.428 118.700 -0.069 0.000 2.725 338 N HA -0.149 4.589 4.740 -0.003 0.000 0.251 338 N C 0.890 176.383 175.510 -0.028 0.000 1.031 338 N CA 0.850 53.890 53.050 -0.017 0.000 0.720 338 N CB -1.098 37.394 38.487 0.008 0.000 0.930 338 N HN 0.458 nan 8.380 nan 0.000 0.543 339 V N -0.366 119.527 119.914 -0.035 0.000 2.546 339 V HA -0.214 3.904 4.120 -0.003 0.000 0.254 339 V C 1.522 177.592 176.094 -0.040 0.000 1.076 339 V CA 1.789 64.063 62.300 -0.044 0.000 1.087 339 V CB -0.119 31.675 31.823 -0.047 0.000 0.674 339 V HN 0.513 nan 8.190 nan 0.000 0.470 340 N N -0.106 118.594 118.700 -0.001 0.000 2.238 340 N HA 0.332 5.070 4.740 -0.003 0.000 0.222 340 N C 0.582 176.166 175.510 0.124 0.000 1.133 340 N CA 0.924 53.981 53.050 0.012 0.000 0.854 340 N CB 1.009 39.479 38.487 -0.029 0.000 1.041 340 N HN 0.523 nan 8.380 nan 0.000 0.510 341 G N -0.998 107.834 108.800 0.054 0.000 2.707 341 G HA2 0.133 4.092 3.960 -0.003 0.000 0.686 341 G HA3 0.133 4.092 3.960 -0.003 0.000 0.686 341 G C -0.215 174.727 174.900 0.070 0.000 1.315 341 G CA -0.576 44.548 45.100 0.041 0.000 0.832 341 G HN 0.466 nan 8.290 nan 0.000 0.573 342 G N -1.935 106.892 108.800 0.045 0.000 3.166 342 G HA2 0.830 4.788 3.960 -0.003 0.000 0.267 342 G HA3 0.830 4.788 3.960 -0.003 0.000 0.267 342 G C 1.175 176.126 174.900 0.084 0.000 1.256 342 G CA 1.093 46.238 45.100 0.076 0.000 0.859 342 G HN 2.041 nan 8.290 nan 0.000 0.590 343 A N -0.711 122.172 122.820 0.105 0.000 2.019 343 A HA 0.090 4.408 4.320 -0.003 0.000 0.219 343 A C 2.283 179.942 177.584 0.124 0.000 1.164 343 A CA 1.319 53.429 52.037 0.122 0.000 0.644 343 A CB -0.582 18.508 19.000 0.149 0.000 0.805 343 A HN 0.487 nan 8.150 nan 0.000 0.449 344 I N -0.613 120.015 120.570 0.096 0.000 2.264 344 I HA -0.300 3.868 4.170 -0.003 0.000 0.248 344 I C 2.758 178.934 176.117 0.098 0.000 1.111 344 I CA 1.246 62.610 61.300 0.106 0.000 1.382 344 I CB -0.118 37.945 38.000 0.105 0.000 1.060 344 I HN 0.388 nan 8.210 nan 0.000 0.418 345 A N 0.130 122.984 122.820 0.057 0.000 1.942 345 A HA 0.132 4.450 4.320 -0.003 0.000 0.209 345 A C 2.140 179.771 177.584 0.079 0.000 1.214 345 A CA 0.556 52.582 52.037 -0.017 0.000 0.686 345 A CB -0.345 18.639 19.000 -0.027 0.000 0.871 345 A HN 0.283 nan 8.150 nan 0.000 0.460 346 I N -1.026 119.621 120.570 0.128 0.000 2.703 346 I HA 0.273 4.441 4.170 -0.003 0.000 0.259 346 I C 1.267 177.511 176.117 0.212 0.000 1.151 346 I CA 1.075 62.434 61.300 0.098 0.000 1.470 346 I CB 0.025 37.998 38.000 -0.046 0.000 1.112 346 I HN 0.505 nan 8.210 nan 0.000 0.437 347 G N 0.046 108.994 108.800 0.247 0.000 2.479 347 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.686 347 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.686 347 G C -0.962 173.979 174.900 0.068 0.000 1.295 347 G CA -0.761 44.371 45.100 0.054 0.000 0.922 347 G HN 0.308 nan 8.290 nan 0.000 0.582 348 H N 0.755 119.741 119.070 -0.140 0.000 2.562 348 H HA 0.526 5.080 4.556 -0.003 0.000 0.230 348 H C -2.552 172.719 175.328 -0.095 0.000 1.415 348 H CA -1.077 54.910 56.048 -0.101 0.000 1.454 348 H CB 1.370 31.062 29.762 -0.116 0.000 1.716 348 H HN 0.428 nan 8.280 nan 0.000 0.538 349 P HA 0.057 nan 4.420 nan 0.000 0.277 349 P C 1.658 178.824 177.300 -0.224 0.000 1.354 349 P CA -0.187 62.822 63.100 -0.151 0.000 0.891 349 P CB 0.038 31.677 31.700 -0.101 0.000 1.058 350 I N 1.519 121.975 120.570 -0.189 0.000 2.087 350 I HA -0.226 3.942 4.170 -0.003 0.000 0.240 350 I C 1.876 177.893 176.117 -0.166 0.000 1.054 350 I CA 2.301 63.477 61.300 -0.206 0.000 1.311 350 I CB -1.672 36.284 38.000 -0.073 0.000 1.024 350 I HN 0.248 nan 8.210 nan 0.000 0.402 351 G N 0.038 108.773 108.800 -0.108 0.000 2.443 351 G HA2 0.018 3.976 3.960 -0.003 0.000 0.219 351 G HA3 0.018 3.976 3.960 -0.003 0.000 0.219 351 G C 1.688 176.527 174.900 -0.102 0.000 1.131 351 G CA 0.772 45.820 45.100 -0.087 0.000 0.775 351 G HN 0.658 nan 8.290 nan 0.000 0.547 352 A N 0.366 123.114 122.820 -0.120 0.000 2.081 352 A HA 0.289 4.607 4.320 -0.003 0.000 0.214 352 A C 2.556 180.067 177.584 -0.122 0.000 1.158 352 A CA 1.453 53.423 52.037 -0.112 0.000 0.724 352 A CB -0.180 18.756 19.000 -0.107 0.000 0.826 352 A HN 0.224 nan 8.150 nan 0.000 0.463 353 S N 0.270 115.857 115.700 -0.188 0.000 2.374 353 S HA -0.148 4.320 4.470 -0.003 0.000 0.227 353 S C 2.015 176.562 174.600 -0.089 0.000 1.037 353 S CA 1.413 59.489 58.200 -0.206 0.000 1.024 353 S CB -0.587 62.320 63.200 -0.488 0.000 0.861 353 S HN 0.752 nan 8.310 nan 0.000 0.456 354 G N 0.801 109.561 108.800 -0.066 0.000 2.422 354 G HA2 0.054 4.012 3.960 -0.003 0.000 0.218 354 G HA3 0.054 4.012 3.960 -0.003 0.000 0.218 354 G C 1.436 176.328 174.900 -0.013 0.000 1.140 354 G CA 0.783 45.874 45.100 -0.016 0.000 0.775 354 G HN 0.589 nan 8.290 nan 0.000 0.545 355 A N 0.237 123.037 122.820 -0.033 0.000 1.975 355 A HA 0.176 4.494 4.320 -0.003 0.000 0.215 355 A C 2.343 179.927 177.584 0.000 0.000 1.170 355 A CA 1.221 53.245 52.037 -0.022 0.000 0.656 355 A CB -0.314 18.661 19.000 -0.042 0.000 0.821 355 A HN 0.202 nan 8.150 nan 0.000 0.449 356 R N 0.951 121.443 120.500 -0.015 0.000 2.080 356 R HA -0.171 4.167 4.340 -0.003 0.000 0.236 356 R C 2.025 178.345 176.300 0.033 0.000 1.137 356 R CA 2.225 58.324 56.100 -0.002 0.000 0.943 356 R CB -0.802 29.477 30.300 -0.035 0.000 0.846 356 R HN 0.745 nan 8.270 nan 0.000 0.431 357 I N -1.704 118.886 120.570 0.034 0.000 2.676 357 I HA -0.137 4.031 4.170 -0.003 0.000 0.259 357 I C 2.308 178.465 176.117 0.067 0.000 1.194 357 I CA 0.974 62.309 61.300 0.060 0.000 1.473 357 I CB -0.317 37.721 38.000 0.064 0.000 1.096 357 I HN 0.070 nan 8.210 nan 0.000 0.443 358 L N 1.313 122.568 121.223 0.054 0.000 2.093 358 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 358 L C 2.379 179.295 176.870 0.077 0.000 1.085 358 L CA 1.621 56.492 54.840 0.050 0.000 0.755 358 L CB -0.599 41.477 42.059 0.028 0.000 0.904 358 L HN 0.442 nan 8.230 nan 0.000 0.435 359 N N -0.784 117.986 118.700 0.116 0.000 2.080 359 N HA -0.167 4.571 4.740 -0.003 0.000 0.189 359 N C 1.569 177.269 175.510 0.317 0.000 1.036 359 N CA 2.088 55.281 53.050 0.238 0.000 0.846 359 N CB -0.073 38.556 38.487 0.236 0.000 1.015 359 N HN 0.322 nan 8.380 nan 0.000 0.423 360 T N 3.167 117.857 114.554 0.227 0.000 2.653 360 T HA -0.156 4.193 4.350 -0.003 0.000 0.268 360 T C 1.912 176.723 174.700 0.185 0.000 1.035 360 T CA 0.702 62.944 62.100 0.237 0.000 1.154 360 T CB -0.353 68.635 68.868 0.200 0.000 0.862 360 T HN 0.195 nan 8.240 nan 0.000 0.441 361 L N 0.528 121.822 121.223 0.118 0.000 2.017 361 L HA -0.070 4.269 4.340 -0.003 0.000 0.208 361 L C 2.364 179.261 176.870 0.043 0.000 1.073 361 L CA 1.797 56.677 54.840 0.066 0.000 0.745 361 L CB -0.608 41.477 42.059 0.044 0.000 0.894 361 L HN 0.346 nan 8.230 nan 0.000 0.432 362 L N -1.346 119.885 121.223 0.013 0.000 2.093 362 L HA -0.236 4.103 4.340 -0.003 0.000 0.208 362 L C 2.445 179.212 176.870 -0.172 0.000 1.085 362 L CA 1.214 55.982 54.840 -0.120 0.000 0.755 362 L CB -0.513 41.399 42.059 -0.246 0.000 0.904 362 L HN 0.138 nan 8.230 nan 0.000 0.435 363 F N -0.170 119.799 119.950 0.032 0.000 2.293 363 F HA -0.114 4.411 4.527 -0.003 0.000 0.297 363 F C 2.576 178.383 175.800 0.012 0.000 1.089 363 F CA 0.968 58.984 58.000 0.027 0.000 1.377 363 F CB -0.148 38.878 39.000 0.043 0.000 1.051 363 F HN 0.032 nan 8.300 nan 0.000 0.511 364 E N 0.368 120.666 120.200 0.163 0.000 2.107 364 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 364 E C 2.126 178.745 176.600 0.032 0.000 0.982 364 E CA 1.295 57.739 56.400 0.074 0.000 0.809 364 E CB -0.268 29.461 29.700 0.048 0.000 0.756 364 E HN 0.326 nan 8.360 nan 0.000 0.459 365 M N 0.115 119.725 119.600 0.017 0.000 2.086 365 M HA -0.165 4.313 4.480 -0.003 0.000 0.261 365 M C 2.377 178.671 176.300 -0.011 0.000 1.067 365 M CA 1.692 56.987 55.300 -0.007 0.000 1.116 365 M CB -0.222 32.367 32.600 -0.017 0.000 1.348 365 M HN 0.023 nan 8.290 nan 0.000 0.407 366 K N 0.796 121.187 120.400 -0.016 0.000 2.002 366 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 366 K C 2.081 178.692 176.600 0.017 0.000 1.048 366 K CA 1.943 58.224 56.287 -0.009 0.000 0.930 366 K CB -0.187 32.298 32.500 -0.024 0.000 0.714 366 K HN 0.348 nan 8.250 nan 0.000 0.438 367 R N 1.091 121.616 120.500 0.041 0.000 2.091 367 R HA -0.181 4.157 4.340 -0.003 0.000 0.238 367 R C 2.115 178.420 176.300 0.008 0.000 1.136 367 R CA 2.060 58.179 56.100 0.032 0.000 0.959 367 R CB -0.544 29.779 30.300 0.037 0.000 0.856 367 R HN 0.253 nan 8.270 nan 0.000 0.437 368 R N -0.068 120.432 120.500 0.000 0.000 2.317 368 R HA 0.205 4.543 4.340 -0.003 0.000 0.208 368 R C 0.744 177.035 176.300 -0.014 0.000 0.914 368 R CA 0.575 56.668 56.100 -0.011 0.000 1.060 368 R CB 0.095 30.384 30.300 -0.019 0.000 1.015 368 R HN 0.391 nan 8.270 nan 0.000 0.498 369 G N 0.502 109.295 108.800 -0.011 0.000 2.176 369 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.252 369 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.252 369 G C 0.202 175.089 174.900 -0.023 0.000 1.024 369 G CA 0.104 45.195 45.100 -0.015 0.000 0.755 369 G HN 0.698 nan 8.290 nan 0.000 0.507 370 A N -0.435 122.370 122.820 -0.025 0.000 2.450 370 A HA 0.659 4.977 4.320 -0.003 0.000 0.255 370 A C 1.401 178.963 177.584 -0.036 0.000 1.096 370 A CA 0.634 52.650 52.037 -0.036 0.000 0.778 370 A CB 0.277 19.256 19.000 -0.035 0.000 1.031 370 A HN 0.519 nan 8.150 nan 0.000 0.494 371 R N 1.232 121.698 120.500 -0.057 0.000 2.112 371 R HA 0.060 4.399 4.340 -0.003 0.000 0.216 371 R C -0.207 176.055 176.300 -0.064 0.000 1.080 371 R CA 0.822 56.889 56.100 -0.056 0.000 0.996 371 R CB 0.037 30.290 30.300 -0.077 0.000 0.902 371 R HN 0.642 nan 8.270 nan 0.000 0.449 372 K N 0.684 121.001 120.400 -0.138 0.000 2.426 372 K HA 0.444 4.763 4.320 -0.003 0.000 0.254 372 K C -0.607 175.966 176.600 -0.046 0.000 0.936 372 K CA -0.456 55.711 56.287 -0.200 0.000 0.801 372 K CB 2.396 34.427 32.500 -0.781 0.000 1.139 372 K HN 0.078 nan 8.250 nan 0.000 0.424 373 G N 1.888 110.774 108.800 0.143 0.000 2.730 373 G HA2 0.792 4.750 3.960 -0.003 0.000 0.289 373 G HA3 0.792 4.750 3.960 -0.003 0.000 0.289 373 G C -1.834 173.194 174.900 0.213 0.000 1.341 373 G CA -0.693 44.478 45.100 0.118 0.000 0.932 373 G HN 0.485 nan 8.290 nan 0.000 0.481 374 L N -0.228 121.063 121.223 0.114 0.000 2.513 374 L HA 0.808 5.146 4.340 -0.003 0.000 0.261 374 L C -0.643 176.261 176.870 0.058 0.000 0.945 374 L CA -0.830 54.088 54.840 0.130 0.000 0.848 374 L CB 2.034 44.206 42.059 0.188 0.000 1.334 374 L HN 0.881 nan 8.230 nan 0.000 0.407 375 A N 2.530 125.402 122.820 0.086 0.000 2.342 375 A HA 0.830 5.148 4.320 -0.003 0.000 0.323 375 A C -0.692 176.963 177.584 0.117 0.000 1.125 375 A CA -0.399 51.684 52.037 0.076 0.000 0.785 375 A CB 1.870 20.912 19.000 0.069 0.000 1.221 375 A HN 0.644 nan 8.150 nan 0.000 0.463 376 T N 1.360 115.991 114.554 0.129 0.000 2.923 376 T HA 0.654 5.002 4.350 -0.003 0.000 0.311 376 T C -1.621 173.166 174.700 0.145 0.000 1.183 376 T CA -0.298 61.898 62.100 0.161 0.000 1.020 376 T CB 0.532 69.538 68.868 0.230 0.000 1.165 376 T HN 0.578 nan 8.240 nan 0.000 0.482 377 L N 2.899 124.203 121.223 0.135 0.000 2.393 377 L HA 0.720 5.058 4.340 -0.003 0.000 0.260 377 L C 0.377 177.320 176.870 0.121 0.000 1.002 377 L CA -0.923 53.996 54.840 0.131 0.000 0.818 377 L CB 1.580 43.714 42.059 0.126 0.000 1.369 377 L HN 0.947 nan 8.230 nan 0.000 0.412 378 C N 0.295 119.664 119.300 0.115 0.000 2.422 378 C HA 0.854 5.312 4.460 -0.003 0.000 0.364 378 C C -0.012 175.047 174.990 0.115 0.000 1.251 378 C CA -0.827 58.253 59.018 0.103 0.000 2.441 378 C CB 0.137 27.930 27.740 0.087 0.000 2.393 378 C HN 0.650 nan 8.230 nan 0.000 0.606 379 I N 1.794 122.428 120.570 0.107 0.000 2.548 379 I HA 0.432 4.601 4.170 -0.003 0.000 0.287 379 I C 0.869 177.052 176.117 0.110 0.000 1.103 379 I CA -0.220 61.145 61.300 0.107 0.000 1.049 379 I CB 1.468 39.528 38.000 0.100 0.000 1.232 379 I HN 1.083 nan 8.210 nan 0.000 0.429 380 G N 2.936 111.802 108.800 0.109 0.000 2.484 380 G HA2 0.361 4.319 3.960 -0.003 0.000 0.235 380 G HA3 0.361 4.319 3.960 -0.003 0.000 0.235 380 G C 1.015 175.995 174.900 0.134 0.000 1.282 380 G CA 0.729 45.895 45.100 0.110 0.000 0.857 380 G HN 1.233 nan 8.290 nan 0.000 0.571 381 G N -0.172 108.738 108.800 0.184 0.000 2.199 381 G HA2 0.253 4.211 3.960 -0.003 0.000 0.254 381 G HA3 0.253 4.211 3.960 -0.003 0.000 0.254 381 G C 1.171 176.198 174.900 0.212 0.000 0.982 381 G CA 0.898 46.174 45.100 0.294 0.000 0.632 381 G HN 2.811 nan 8.290 nan 0.000 0.529 382 G N -0.970 107.918 108.800 0.146 0.000 2.970 382 G HA2 0.220 4.178 3.960 -0.003 0.000 0.249 382 G HA3 0.220 4.178 3.960 -0.003 0.000 0.249 382 G C -0.269 174.680 174.900 0.081 0.000 1.113 382 G CA 0.656 45.816 45.100 0.100 0.000 1.119 382 G HN 1.249 nan 8.290 nan 0.000 0.552 383 M N -0.739 118.912 119.600 0.086 0.000 2.721 383 M HA 0.716 5.194 4.480 -0.003 0.000 0.271 383 M C 0.220 176.570 176.300 0.083 0.000 1.259 383 M CA -0.310 55.038 55.300 0.081 0.000 0.835 383 M CB 2.470 35.124 32.600 0.091 0.000 1.689 383 M HN 0.839 nan 8.290 nan 0.000 0.470 384 G N 0.197 109.047 108.800 0.084 0.000 2.619 384 G HA2 0.727 4.685 3.960 -0.003 0.000 0.296 384 G HA3 0.727 4.685 3.960 -0.003 0.000 0.296 384 G C -2.302 172.666 174.900 0.114 0.000 1.334 384 G CA -0.641 44.515 45.100 0.094 0.000 0.934 384 G HN 0.590 nan 8.290 nan 0.000 0.476 385 V N -0.160 119.833 119.914 0.132 0.000 2.876 385 V HA 0.936 5.055 4.120 -0.003 0.000 0.312 385 V C -0.584 175.610 176.094 0.167 0.000 1.085 385 V CA -0.061 62.342 62.300 0.172 0.000 0.945 385 V CB 1.716 33.650 31.823 0.184 0.000 1.017 385 V HN 1.788 nan 8.190 nan 0.000 0.428 386 A N 6.629 129.563 122.820 0.190 0.000 2.539 386 A HA 0.947 5.266 4.320 -0.003 0.000 0.296 386 A C -1.105 176.601 177.584 0.204 0.000 1.073 386 A CA -0.618 51.524 52.037 0.175 0.000 0.700 386 A CB 2.106 21.200 19.000 0.156 0.000 1.296 386 A HN 1.363 nan 8.150 nan 0.000 0.405 387 M N 1.443 121.145 119.600 0.169 0.000 2.324 387 M HA 0.523 5.001 4.480 -0.003 0.000 0.288 387 M C -1.884 174.482 176.300 0.110 0.000 1.097 387 M CA -0.260 55.137 55.300 0.163 0.000 0.928 387 M CB 1.565 34.252 32.600 0.146 0.000 1.648 387 M HN 0.715 nan 8.290 nan 0.000 0.460 388 C N 5.040 124.367 119.300 0.045 0.000 2.350 388 C HA 0.727 5.186 4.460 -0.003 0.000 0.348 388 C C -0.347 174.664 174.990 0.035 0.000 1.260 388 C CA -0.729 58.294 59.018 0.008 0.000 1.966 388 C CB 0.485 28.022 27.740 -0.338 0.000 2.380 388 C HN 0.626 nan 8.230 nan 0.000 0.535 389 I N 2.698 123.380 120.570 0.186 0.000 2.498 389 I HA 0.456 4.624 4.170 -0.003 0.000 0.290 389 I C -0.193 176.107 176.117 0.305 0.000 1.032 389 I CA -0.195 61.206 61.300 0.168 0.000 1.073 389 I CB 1.581 39.644 38.000 0.105 0.000 1.251 389 I HN 0.757 nan 8.210 nan 0.000 0.426 390 E N 3.595 123.947 120.200 0.253 0.000 2.199 390 E HA 0.480 4.828 4.350 -0.003 0.000 0.269 390 E C -0.889 175.783 176.600 0.119 0.000 0.899 390 E CA -0.420 56.135 56.400 0.259 0.000 0.772 390 E CB 1.648 31.564 29.700 0.361 0.000 1.155 390 E HN 0.565 nan 8.360 nan 0.000 0.408 391 S N 3.602 119.346 115.700 0.073 0.000 2.576 391 S HA 0.148 4.616 4.470 -0.003 0.000 0.276 391 S C 0.284 174.904 174.600 0.032 0.000 1.339 391 S CA -0.682 57.536 58.200 0.031 0.000 1.039 391 S CB 0.398 63.602 63.200 0.008 0.000 0.902 391 S HN 0.410 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.233 121.223 0.017 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 392 L CA 0.000 54.851 54.840 0.018 0.000 0.813 392 L CB 0.000 42.065 42.059 0.010 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502