REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1m3z_1_C DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLAGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.314 177.300 0.024 0.000 1.155 3 P CA 0.000 63.114 63.100 0.023 0.000 0.800 3 P CB 0.000 31.717 31.700 0.028 0.000 0.726 4 S N 2.583 118.296 115.700 0.023 0.000 2.669 4 S HA 0.643 5.113 4.470 0.001 0.000 0.315 4 S C -0.412 174.201 174.600 0.022 0.000 1.106 4 S CA -0.583 57.631 58.200 0.024 0.000 1.107 4 S CB 0.013 63.227 63.200 0.024 0.000 0.990 4 S HN 0.264 nan 8.310 nan 0.000 0.471 5 I N 5.573 126.157 120.570 0.023 0.000 2.392 5 I HA 0.487 4.657 4.170 0.001 0.000 0.295 5 I C 0.246 176.371 176.117 0.015 0.000 0.985 5 I CA -1.158 60.153 61.300 0.017 0.000 1.221 5 I CB 1.272 39.282 38.000 0.017 0.000 1.366 5 I HN 0.498 nan 8.210 nan 0.000 0.467 6 V N 4.416 124.335 119.914 0.008 0.000 2.815 6 V HA 0.638 4.758 4.120 0.001 0.000 0.314 6 V C -0.140 175.949 176.094 -0.008 0.000 1.064 6 V CA -0.879 61.422 62.300 0.002 0.000 0.952 6 V CB 2.097 33.922 31.823 0.002 0.000 1.020 6 V HN 0.467 nan 8.190 nan 0.000 0.439 7 I N 3.682 124.242 120.570 -0.018 0.000 2.363 7 I HA 0.388 4.558 4.170 0.001 0.000 0.292 7 I C 1.490 177.585 176.117 -0.037 0.000 1.075 7 I CA 0.234 61.516 61.300 -0.031 0.000 1.333 7 I CB 1.348 39.322 38.000 -0.044 0.000 1.415 7 I HN 0.924 nan 8.210 nan 0.000 0.502 8 A N 5.030 127.835 122.820 -0.025 0.000 1.930 8 A HA 0.039 4.359 4.320 0.001 0.000 0.215 8 A C 0.983 178.553 177.584 -0.023 0.000 1.176 8 A CA 1.280 53.305 52.037 -0.020 0.000 0.632 8 A CB -0.063 18.933 19.000 -0.006 0.000 0.819 8 A HN 0.719 nan 8.150 nan 0.000 0.445 9 S N -3.642 112.048 115.700 -0.017 0.000 2.615 9 S HA 0.782 5.252 4.470 0.001 0.000 0.269 9 S C -0.684 173.930 174.600 0.023 0.000 1.161 9 S CA -0.187 58.016 58.200 0.004 0.000 0.817 9 S CB 1.207 64.435 63.200 0.048 0.000 1.131 9 S HN 1.685 nan 8.310 nan 0.000 0.467 10 A N -0.125 122.758 122.820 0.106 0.000 2.610 10 A HA 1.043 5.363 4.320 0.001 0.000 0.291 10 A C -0.863 176.888 177.584 0.277 0.000 1.086 10 A CA -0.467 51.663 52.037 0.156 0.000 0.677 10 A CB 0.912 19.984 19.000 0.121 0.000 1.278 10 A HN 2.417 nan 8.150 nan 0.000 0.414 11 A N 0.318 123.246 122.820 0.180 0.000 2.608 11 A HA 0.887 5.207 4.320 0.001 0.000 0.292 11 A C -0.769 176.855 177.584 0.066 0.000 1.066 11 A CA -0.102 52.009 52.037 0.123 0.000 0.676 11 A CB 1.217 20.264 19.000 0.078 0.000 1.277 11 A HN 2.030 nan 8.150 nan 0.000 0.413 12 R N -0.434 120.083 120.500 0.029 0.000 2.774 12 R HA 0.795 5.136 4.340 0.001 0.000 0.272 12 R C -0.185 176.110 176.300 -0.009 0.000 1.000 12 R CA -0.016 56.085 56.100 0.001 0.000 0.906 12 R CB 1.197 31.497 30.300 0.000 0.000 1.227 12 R HN 0.965 nan 8.270 nan 0.000 0.468 13 T N -0.628 113.906 114.554 -0.034 0.000 2.788 13 T HA 0.541 4.892 4.350 0.001 0.000 0.287 13 T C 0.847 175.565 174.700 0.031 0.000 1.007 13 T CA -0.332 61.762 62.100 -0.010 0.000 1.005 13 T CB 0.825 69.603 68.868 -0.150 0.000 1.012 13 T HN 0.793 nan 8.240 nan 0.000 0.530 14 A N 0.708 123.600 122.820 0.119 0.000 2.507 14 A HA 0.469 4.789 4.320 0.001 0.000 0.235 14 A C 0.294 177.996 177.584 0.197 0.000 1.070 14 A CA -0.640 51.475 52.037 0.130 0.000 0.768 14 A CB -0.262 18.839 19.000 0.167 0.000 1.011 14 A HN 0.839 nan 8.150 nan 0.000 0.502 15 V N 2.082 122.061 119.914 0.108 0.000 2.406 15 V HA 0.484 4.604 4.120 0.001 0.000 0.272 15 V C 1.113 177.286 176.094 0.132 0.000 1.043 15 V CA 0.100 62.476 62.300 0.127 0.000 0.915 15 V CB 0.752 32.598 31.823 0.038 0.000 0.988 15 V HN 1.098 nan 8.190 nan 0.000 0.466 16 G N 3.400 112.327 108.800 0.212 0.000 2.420 16 G HA2 0.424 4.385 3.960 0.001 0.000 0.284 16 G HA3 0.424 4.385 3.960 0.001 0.000 0.284 16 G C 0.039 174.936 174.900 -0.005 0.000 1.177 16 G CA -0.263 44.803 45.100 -0.057 0.000 0.841 16 G HN 0.639 nan 8.290 nan 0.000 0.527 17 S N 0.119 115.799 115.700 -0.033 0.000 2.603 17 S HA 0.252 4.723 4.470 0.001 0.000 0.268 17 S C -0.036 174.607 174.600 0.072 0.000 1.317 17 S CA -0.431 57.776 58.200 0.011 0.000 1.012 17 S CB 0.690 63.953 63.200 0.104 0.000 0.926 17 S HN 0.422 nan 8.310 nan 0.000 0.539 18 F N 3.549 123.440 119.950 -0.098 0.000 2.593 18 F HA -0.012 4.515 4.527 0.001 0.000 0.393 18 F C 1.107 176.894 175.800 -0.021 0.000 1.037 18 F CA -0.063 57.905 58.000 -0.053 0.000 1.195 18 F CB -0.821 38.151 39.000 -0.046 0.000 1.034 18 F HN 0.637 nan 8.300 nan 0.000 0.552 19 N N 2.406 120.942 118.700 -0.274 0.000 2.714 19 N HA -0.208 4.533 4.740 0.001 0.000 0.250 19 N C 0.509 175.942 175.510 -0.129 0.000 1.117 19 N CA 0.995 53.876 53.050 -0.281 0.000 0.719 19 N CB -1.413 36.813 38.487 -0.436 0.000 1.081 19 N HN 0.791 nan 8.380 nan 0.000 0.557 20 G N -0.299 108.451 108.800 -0.084 0.000 3.411 20 G HA2 0.552 4.512 3.960 0.001 0.000 0.186 20 G HA3 0.552 4.512 3.960 0.001 0.000 0.186 20 G C 1.194 176.008 174.900 -0.143 0.000 1.766 20 G CA 0.601 45.644 45.100 -0.094 0.000 0.971 20 G HN 0.305 nan 8.290 nan 0.000 0.590 21 A N -0.385 122.271 122.820 -0.273 0.000 1.883 21 A HA 0.088 4.409 4.320 0.001 0.000 0.217 21 A C 1.646 179.065 177.584 -0.276 0.000 1.186 21 A CA 1.471 53.282 52.037 -0.377 0.000 0.624 21 A CB -0.553 18.043 19.000 -0.673 0.000 0.822 21 A HN 0.362 nan 8.150 nan 0.000 0.444 22 F N -0.353 119.578 119.950 -0.032 0.000 2.713 22 F HA 0.486 5.013 4.527 0.001 0.000 0.294 22 F C 1.972 177.734 175.800 -0.064 0.000 1.152 22 F CA -0.672 57.286 58.000 -0.070 0.000 1.385 22 F CB -0.969 37.944 39.000 -0.146 0.000 0.981 22 F HN 0.227 nan 8.300 nan 0.000 0.514 23 A N 0.404 123.258 122.820 0.057 0.000 1.978 23 A HA -0.168 4.152 4.320 0.001 0.000 0.220 23 A C 1.805 179.393 177.584 0.007 0.000 1.170 23 A CA 1.637 53.672 52.037 -0.004 0.000 0.636 23 A CB -0.342 18.623 19.000 -0.059 0.000 0.810 23 A HN 0.379 nan 8.150 nan 0.000 0.448 24 N N -0.511 118.210 118.700 0.034 0.000 2.282 24 N HA 0.073 4.814 4.740 0.001 0.000 0.240 24 N C -0.876 174.656 175.510 0.037 0.000 1.182 24 N CA 0.128 53.194 53.050 0.027 0.000 0.874 24 N CB 0.858 39.359 38.487 0.022 0.000 1.126 24 N HN 0.162 nan 8.380 nan 0.000 0.516 25 T N 2.831 117.411 114.554 0.043 0.000 2.743 25 T HA 0.336 4.686 4.350 0.001 0.000 0.292 25 T C -2.487 172.148 174.700 -0.110 0.000 0.972 25 T CA -1.294 60.800 62.100 -0.009 0.000 0.967 25 T CB 2.008 70.874 68.868 -0.003 0.000 0.926 25 T HN -0.031 nan 8.240 nan 0.000 0.459 26 P HA 0.208 nan 4.420 nan 0.000 0.269 26 P C 0.543 177.668 177.300 -0.291 0.000 1.209 26 P CA -0.277 62.701 63.100 -0.203 0.000 0.776 26 P CB 0.538 32.058 31.700 -0.300 0.000 0.876 27 A N 2.855 125.564 122.820 -0.186 0.000 1.972 27 A HA -0.228 4.092 4.320 0.001 0.000 0.219 27 A C 1.882 179.361 177.584 -0.176 0.000 1.169 27 A CA 1.633 53.562 52.037 -0.180 0.000 0.635 27 A CB -1.601 17.344 19.000 -0.091 0.000 0.810 27 A HN 0.804 nan 8.150 nan 0.000 0.446 28 H N -1.017 118.008 119.070 -0.075 0.000 2.495 28 H HA 0.040 4.597 4.556 0.001 0.000 0.287 28 H C 1.371 176.679 175.328 -0.033 0.000 1.033 28 H CA 1.181 57.198 56.048 -0.051 0.000 1.307 28 H CB -0.265 29.481 29.762 -0.027 0.000 1.401 28 H HN 0.626 nan 8.280 nan 0.000 0.555 29 E N 1.118 121.098 120.200 -0.368 0.000 2.072 29 E HA -0.046 4.305 4.350 0.001 0.000 0.190 29 E C 2.544 179.127 176.600 -0.028 0.000 0.982 29 E CA 0.670 57.007 56.400 -0.105 0.000 0.803 29 E CB 0.117 29.774 29.700 -0.073 0.000 0.755 29 E HN 0.434 nan 8.360 nan 0.000 0.453 30 L N 0.724 121.740 121.223 -0.345 0.000 2.046 30 L HA -0.095 4.245 4.340 0.001 0.000 0.208 30 L C 2.639 179.393 176.870 -0.194 0.000 1.077 30 L CA 1.258 55.808 54.840 -0.485 0.000 0.747 30 L CB -0.791 40.866 42.059 -0.669 0.000 0.896 30 L HN 0.204 nan 8.230 nan 0.000 0.432 31 G N -0.188 108.531 108.800 -0.135 0.000 2.446 31 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 31 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 31 G C 1.781 176.676 174.900 -0.007 0.000 1.168 31 G CA 0.914 45.978 45.100 -0.060 0.000 0.771 31 G HN 0.466 nan 8.290 nan 0.000 0.551 32 A N 0.067 122.908 122.820 0.036 0.000 1.908 32 A HA -0.036 4.285 4.320 0.001 0.000 0.218 32 A C 2.531 180.150 177.584 0.058 0.000 1.181 32 A CA 2.520 54.592 52.037 0.059 0.000 0.627 32 A CB -0.988 18.069 19.000 0.095 0.000 0.818 32 A HN 0.316 nan 8.150 nan 0.000 0.445 33 T N 0.032 114.641 114.554 0.093 0.000 2.708 33 T HA -0.146 4.204 4.350 0.001 0.000 0.266 33 T C 2.017 176.752 174.700 0.060 0.000 1.037 33 T CA 2.126 64.290 62.100 0.107 0.000 1.146 33 T CB -0.759 68.266 68.868 0.262 0.000 0.865 33 T HN 0.625 nan 8.240 nan 0.000 0.435 34 V N 0.293 120.225 119.914 0.029 0.000 2.427 34 V HA -0.072 4.048 4.120 0.001 0.000 0.248 34 V C 2.258 178.359 176.094 0.013 0.000 1.051 34 V CA 1.306 63.614 62.300 0.013 0.000 1.048 34 V CB -1.118 30.696 31.823 -0.015 0.000 0.666 34 V HN 0.465 nan 8.190 nan 0.000 0.456 35 I N 1.238 121.812 120.570 0.007 0.000 2.163 35 I HA -0.212 3.958 4.170 0.001 0.000 0.243 35 I C 2.832 178.958 176.117 0.014 0.000 1.085 35 I CA 2.032 63.335 61.300 0.004 0.000 1.347 35 I CB -0.589 37.411 38.000 0.000 0.000 1.044 35 I HN 0.299 nan 8.210 nan 0.000 0.408 36 S N 0.696 116.409 115.700 0.021 0.000 2.399 36 S HA -0.162 4.309 4.470 0.001 0.000 0.231 36 S C 2.205 176.819 174.600 0.024 0.000 1.022 36 S CA 1.306 59.519 58.200 0.021 0.000 0.983 36 S CB -0.341 62.871 63.200 0.021 0.000 0.803 36 S HN 0.555 nan 8.310 nan 0.000 0.480 37 A N 1.447 124.285 122.820 0.029 0.000 1.873 37 A HA -0.038 4.283 4.320 0.001 0.000 0.215 37 A C 2.451 180.061 177.584 0.043 0.000 1.186 37 A CA 1.625 53.684 52.037 0.036 0.000 0.616 37 A CB -0.988 18.036 19.000 0.040 0.000 0.823 37 A HN 0.531 nan 8.150 nan 0.000 0.442 38 V N -2.541 117.398 119.914 0.040 0.000 2.515 38 V HA -0.132 3.989 4.120 0.001 0.000 0.250 38 V C 2.155 178.268 176.094 0.032 0.000 1.058 38 V CA 1.506 63.833 62.300 0.044 0.000 1.064 38 V CB -0.982 30.861 31.823 0.034 0.000 0.675 38 V HN 0.236 nan 8.190 nan 0.000 0.461 39 L N 0.751 121.988 121.223 0.024 0.000 2.017 39 L HA -0.096 4.244 4.340 0.001 0.000 0.208 39 L C 2.797 179.681 176.870 0.022 0.000 1.073 39 L CA 2.329 57.180 54.840 0.019 0.000 0.745 39 L CB -1.539 40.529 42.059 0.015 0.000 0.894 39 L HN 0.533 nan 8.230 nan 0.000 0.432 40 E N -0.312 119.903 120.200 0.025 0.000 2.152 40 E HA -0.176 4.175 4.350 0.001 0.000 0.192 40 E C 2.283 178.902 176.600 0.032 0.000 0.983 40 E CA 0.643 57.058 56.400 0.025 0.000 0.818 40 E CB 0.181 29.895 29.700 0.023 0.000 0.758 40 E HN 0.409 nan 8.360 nan 0.000 0.467 41 R N -0.379 120.147 120.500 0.044 0.000 2.115 41 R HA 0.003 4.344 4.340 0.001 0.000 0.226 41 R C 2.030 178.361 176.300 0.050 0.000 1.100 41 R CA 1.041 57.177 56.100 0.059 0.000 0.980 41 R CB 0.000 30.355 30.300 0.091 0.000 0.875 41 R HN 0.052 nan 8.270 nan 0.000 0.445 42 A N -0.332 122.510 122.820 0.038 0.000 2.267 42 A HA 0.254 4.574 4.320 0.001 0.000 0.213 42 A C 1.211 178.808 177.584 0.021 0.000 1.192 42 A CA 0.573 52.626 52.037 0.026 0.000 0.851 42 A CB 0.264 19.276 19.000 0.019 0.000 0.881 42 A HN 0.375 nan 8.150 nan 0.000 0.494 43 G N -0.679 108.133 108.800 0.021 0.000 2.198 43 G HA2 -0.161 3.799 3.960 0.001 0.000 0.257 43 G HA3 -0.161 3.799 3.960 0.001 0.000 0.257 43 G C -0.015 174.893 174.900 0.014 0.000 1.042 43 G CA 0.297 45.407 45.100 0.017 0.000 0.791 43 G HN 0.825 nan 8.290 nan 0.000 0.502 44 V N 0.327 120.249 119.914 0.014 0.000 2.483 44 V HA 0.794 4.914 4.120 0.001 0.000 0.295 44 V C 0.914 177.014 176.094 0.011 0.000 1.035 44 V CA -0.414 61.892 62.300 0.011 0.000 0.896 44 V CB 1.572 33.401 31.823 0.010 0.000 0.986 44 V HN 1.076 nan 8.190 nan 0.000 0.447 45 A N 3.508 126.334 122.820 0.010 0.000 2.386 45 A HA 0.630 4.951 4.320 0.001 0.000 0.248 45 A C 1.476 179.065 177.584 0.009 0.000 1.082 45 A CA 0.335 52.378 52.037 0.009 0.000 0.789 45 A CB 0.531 19.536 19.000 0.008 0.000 1.025 45 A HN 1.336 nan 8.150 nan 0.000 0.490 46 A N 1.666 124.491 122.820 0.008 0.000 2.070 46 A HA 0.125 4.445 4.320 0.001 0.000 0.220 46 A C 2.080 179.669 177.584 0.008 0.000 1.159 46 A CA 1.911 53.953 52.037 0.008 0.000 0.656 46 A CB -0.980 18.025 19.000 0.008 0.000 0.800 46 A HN 1.397 nan 8.150 nan 0.000 0.453 47 G N -0.279 108.526 108.800 0.008 0.000 2.470 47 G HA2 -0.162 3.799 3.960 0.001 0.000 0.220 47 G HA3 -0.162 3.799 3.960 0.001 0.000 0.220 47 G C 1.210 176.116 174.900 0.009 0.000 1.121 47 G CA 0.863 45.968 45.100 0.008 0.000 0.766 47 G HN 0.703 nan 8.290 nan 0.000 0.553 48 E N -0.303 119.902 120.200 0.009 0.000 2.479 48 E HA 0.145 4.495 4.350 0.001 0.000 0.193 48 E C -0.035 176.570 176.600 0.010 0.000 1.049 48 E CA -0.380 56.026 56.400 0.009 0.000 0.870 48 E CB 0.808 30.513 29.700 0.009 0.000 0.944 48 E HN 0.167 nan 8.360 nan 0.000 0.492 49 V N 2.409 122.328 119.914 0.009 0.000 2.508 49 V HA -0.015 4.105 4.120 0.001 0.000 0.281 49 V C 0.820 176.923 176.094 0.014 0.000 1.041 49 V CA 0.261 62.566 62.300 0.008 0.000 1.016 49 V CB 0.973 32.798 31.823 0.004 0.000 0.984 49 V HN 0.209 nan 8.190 nan 0.000 0.478 50 N N 3.260 121.971 118.700 0.018 0.000 2.220 50 N HA 0.039 4.780 4.740 0.001 0.000 0.182 50 N C 0.469 176.004 175.510 0.042 0.000 1.023 50 N CA 0.506 53.574 53.050 0.028 0.000 0.856 50 N CB 0.432 38.938 38.487 0.031 0.000 0.997 50 N HN 0.789 nan 8.380 nan 0.000 0.429 51 E N -0.111 120.114 120.200 0.041 0.000 2.356 51 E HA 0.412 4.763 4.350 0.001 0.000 0.275 51 E C -1.851 174.747 176.600 -0.003 0.000 0.904 51 E CA -0.605 55.831 56.400 0.060 0.000 0.757 51 E CB 2.141 31.928 29.700 0.144 0.000 1.232 51 E HN -0.265 nan 8.360 nan 0.000 0.442 52 V N 4.740 124.631 119.914 -0.039 0.000 2.384 52 V HA 0.448 4.568 4.120 0.001 0.000 0.287 52 V C -0.350 175.562 176.094 -0.304 0.000 1.020 52 V CA -0.518 61.708 62.300 -0.124 0.000 0.850 52 V CB 1.240 33.014 31.823 -0.082 0.000 0.987 52 V HN 0.547 nan 8.190 nan 0.000 0.436 53 I N 6.406 126.725 120.570 -0.419 0.000 2.382 53 I HA 0.494 4.665 4.170 0.001 0.000 0.286 53 I C -0.772 175.049 176.117 -0.493 0.000 1.002 53 I CA -0.339 60.500 61.300 -0.768 0.000 1.135 53 I CB 1.466 38.901 38.000 -0.942 0.000 1.288 53 I HN 0.311 nan 8.210 nan 0.000 0.448 54 L N 5.430 126.400 121.223 -0.421 0.000 2.356 54 L HA 0.570 4.910 4.340 0.001 0.000 0.277 54 L C 0.571 177.321 176.870 -0.201 0.000 0.996 54 L CA -0.734 53.957 54.840 -0.247 0.000 0.822 54 L CB 2.032 43.995 42.059 -0.161 0.000 1.256 54 L HN 0.660 nan 8.230 nan 0.000 0.413 55 G N 2.158 110.861 108.800 -0.161 0.000 2.378 55 G HA2 0.367 4.328 3.960 0.001 0.000 0.255 55 G HA3 0.367 4.328 3.960 0.001 0.000 0.255 55 G C -0.728 174.121 174.900 -0.084 0.000 1.270 55 G CA 0.036 45.069 45.100 -0.110 0.000 0.876 55 G HN 0.633 nan 8.290 nan 0.000 0.521 56 Q N 1.809 121.574 119.800 -0.060 0.000 2.327 56 Q HA 0.326 4.667 4.340 0.001 0.000 0.265 56 Q C -0.484 175.495 176.000 -0.035 0.000 0.993 56 Q CA -0.750 55.023 55.803 -0.050 0.000 0.885 56 Q CB 2.130 30.845 28.738 -0.039 0.000 1.379 56 Q HN 0.302 nan 8.270 nan 0.000 0.408 57 V N 3.690 123.578 119.914 -0.044 0.000 3.085 57 V HA 0.124 4.245 4.120 0.001 0.000 0.245 57 V C 0.590 176.665 176.094 -0.032 0.000 1.114 57 V CA 0.562 62.839 62.300 -0.039 0.000 1.108 57 V CB 0.383 32.173 31.823 -0.056 0.000 0.798 57 V HN 0.666 nan 8.190 nan 0.000 0.471 58 L N 2.380 123.584 121.223 -0.031 0.000 2.709 58 L HA 0.323 4.664 4.340 0.001 0.000 0.236 58 L C -1.629 175.236 176.870 -0.007 0.000 1.266 58 L CA -0.784 54.044 54.840 -0.021 0.000 0.987 58 L CB 1.016 43.061 42.059 -0.023 0.000 1.306 58 L HN 0.180 nan 8.230 nan 0.000 0.467 59 P HA 0.015 nan 4.420 nan 0.000 0.245 59 P C 0.755 178.066 177.300 0.018 0.000 1.206 59 P CA 0.112 63.218 63.100 0.011 0.000 0.781 59 P CB 0.309 32.015 31.700 0.011 0.000 0.994 60 A N 0.915 123.743 122.820 0.014 0.000 2.563 60 A HA 0.329 4.650 4.320 0.001 0.000 0.256 60 A C 1.574 179.177 177.584 0.031 0.000 1.056 60 A CA 0.968 53.018 52.037 0.021 0.000 0.775 60 A CB -1.404 17.607 19.000 0.018 0.000 0.973 60 A HN 0.424 nan 8.150 nan 0.000 0.516 61 G N 1.559 110.379 108.800 0.033 0.000 2.176 61 G HA2 -0.228 3.733 3.960 0.001 0.000 0.232 61 G HA3 -0.228 3.733 3.960 0.001 0.000 0.232 61 G C 0.577 175.504 174.900 0.045 0.000 0.986 61 G CA 0.580 45.704 45.100 0.040 0.000 0.643 61 G HN 0.827 nan 8.290 nan 0.000 0.522 62 E N 0.512 120.741 120.200 0.048 0.000 2.463 62 E HA 0.435 4.785 4.350 0.001 0.000 0.193 62 E C 1.296 177.923 176.600 0.046 0.000 1.041 62 E CA 0.755 57.197 56.400 0.072 0.000 0.879 62 E CB -0.016 29.742 29.700 0.097 0.000 0.997 62 E HN 1.617 nan 8.360 nan 0.000 0.478 63 G N 1.301 110.116 108.800 0.024 0.000 2.795 63 G HA2 -0.279 3.682 3.960 0.001 0.000 0.664 63 G HA3 -0.279 3.682 3.960 0.001 0.000 0.664 63 G C -0.597 174.298 174.900 -0.009 0.000 1.381 63 G CA -0.614 44.487 45.100 0.003 0.000 0.853 63 G HN 0.281 nan 8.290 nan 0.000 0.545 64 Q N 0.240 120.032 119.800 -0.013 0.000 2.398 64 Q HA 0.023 4.363 4.340 0.001 0.000 0.329 64 Q C 1.107 177.095 176.000 -0.020 0.000 1.079 64 Q CA 1.053 56.849 55.803 -0.012 0.000 1.041 64 Q CB 0.068 28.798 28.738 -0.013 0.000 1.084 64 Q HN 0.954 nan 8.270 nan 0.000 0.386 65 N N 3.518 122.218 118.700 -0.000 0.000 2.676 65 N HA -0.174 4.566 4.740 0.001 0.000 0.290 65 N C -2.348 173.152 175.510 -0.016 0.000 1.109 65 N CA 0.063 53.118 53.050 0.010 0.000 0.779 65 N CB -0.018 38.486 38.487 0.027 0.000 0.947 65 N HN 0.381 nan 8.380 nan 0.000 0.566 66 P HA -0.084 nan 4.420 nan 0.000 0.221 66 P C 1.088 178.378 177.300 -0.016 0.000 1.145 66 P CA 1.717 64.802 63.100 -0.026 0.000 0.795 66 P CB 0.033 31.753 31.700 0.034 0.000 0.775 67 A N 0.137 122.949 122.820 -0.014 0.000 1.908 67 A HA -0.240 4.080 4.320 0.001 0.000 0.218 67 A C 2.411 179.981 177.584 -0.023 0.000 1.181 67 A CA 2.001 54.020 52.037 -0.030 0.000 0.627 67 A CB -1.076 17.888 19.000 -0.059 0.000 0.818 67 A HN 0.023 nan 8.150 nan 0.000 0.445 68 R N 0.050 120.541 120.500 -0.014 0.000 2.096 68 R HA -0.112 4.228 4.340 0.001 0.000 0.235 68 R C 2.194 178.467 176.300 -0.045 0.000 1.127 68 R CA 2.102 58.193 56.100 -0.015 0.000 0.968 68 R CB -0.683 29.617 30.300 -0.000 0.000 0.861 68 R HN 0.696 nan 8.270 nan 0.000 0.440 69 Q N -0.557 119.184 119.800 -0.098 0.000 2.084 69 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 69 Q C 2.118 178.075 176.000 -0.073 0.000 0.978 69 Q CA 1.738 57.430 55.803 -0.185 0.000 0.844 69 Q CB -0.251 28.178 28.738 -0.515 0.000 0.898 69 Q HN 0.470 nan 8.270 nan 0.000 0.426 70 A N 1.186 124.010 122.820 0.006 0.000 1.883 70 A HA -0.168 4.152 4.320 0.001 0.000 0.217 70 A C 2.296 179.900 177.584 0.035 0.000 1.186 70 A CA 1.759 53.840 52.037 0.073 0.000 0.624 70 A CB -0.833 18.195 19.000 0.047 0.000 0.822 70 A HN 0.409 nan 8.150 nan 0.000 0.444 71 A N -0.975 121.848 122.820 0.005 0.000 1.873 71 A HA -0.055 4.265 4.320 0.001 0.000 0.215 71 A C 2.209 179.798 177.584 0.007 0.000 1.186 71 A CA 1.820 53.858 52.037 0.002 0.000 0.616 71 A CB -0.473 18.524 19.000 -0.006 0.000 0.823 71 A HN 0.428 nan 8.150 nan 0.000 0.442 72 M N -0.345 119.256 119.600 0.002 0.000 2.117 72 M HA -0.144 4.337 4.480 0.001 0.000 0.262 72 M C 2.144 178.452 176.300 0.014 0.000 1.065 72 M CA 2.086 57.387 55.300 0.003 0.000 1.114 72 M CB -1.084 31.510 32.600 -0.010 0.000 1.361 72 M HN 0.556 nan 8.290 nan 0.000 0.408 73 K N 0.480 120.898 120.400 0.029 0.000 2.147 73 K HA -0.058 4.263 4.320 0.001 0.000 0.205 73 K C 1.829 178.453 176.600 0.040 0.000 1.049 73 K CA 1.408 57.724 56.287 0.049 0.000 0.936 73 K CB -0.064 32.496 32.500 0.100 0.000 0.722 73 K HN 0.241 nan 8.250 nan 0.000 0.446 74 A N -0.128 122.713 122.820 0.035 0.000 2.119 74 A HA 0.121 4.441 4.320 0.001 0.000 0.217 74 A C 1.574 179.168 177.584 0.017 0.000 1.153 74 A CA 1.200 53.253 52.037 0.027 0.000 0.692 74 A CB -0.515 18.498 19.000 0.022 0.000 0.799 74 A HN 0.607 nan 8.150 nan 0.000 0.458 75 G N -2.258 106.551 108.800 0.015 0.000 2.184 75 G HA2 -0.162 3.798 3.960 0.001 0.000 0.206 75 G HA3 -0.162 3.798 3.960 0.001 0.000 0.206 75 G C 0.148 175.054 174.900 0.009 0.000 0.995 75 G CA -0.076 45.031 45.100 0.011 0.000 0.651 75 G HN 0.772 nan 8.290 nan 0.000 0.511 76 V N 3.377 123.297 119.914 0.009 0.000 2.599 76 V HA 0.327 4.447 4.120 0.001 0.000 0.300 76 V C -0.734 175.365 176.094 0.008 0.000 1.034 76 V CA -0.416 61.889 62.300 0.008 0.000 1.115 76 V CB 0.780 32.607 31.823 0.006 0.000 0.934 76 V HN 0.331 nan 8.190 nan 0.000 0.485 77 P HA 0.100 nan 4.420 nan 0.000 0.274 77 P C 0.589 177.894 177.300 0.009 0.000 1.237 77 P CA -0.467 62.638 63.100 0.008 0.000 0.793 77 P CB 0.564 32.268 31.700 0.008 0.000 0.977 78 Q N 0.816 120.620 119.800 0.007 0.000 2.376 78 Q HA -0.221 4.120 4.340 0.001 0.000 0.211 78 Q C 0.546 176.553 176.000 0.011 0.000 0.986 78 Q CA 1.819 57.626 55.803 0.008 0.000 0.886 78 Q CB -0.424 28.317 28.738 0.005 0.000 0.927 78 Q HN 0.400 nan 8.270 nan 0.000 0.457 79 E N 1.192 121.398 120.200 0.011 0.000 2.299 79 E HA 0.175 4.525 4.350 0.001 0.000 0.193 79 E C 0.661 177.272 176.600 0.018 0.000 0.998 79 E CA 0.665 57.073 56.400 0.013 0.000 0.851 79 E CB 0.081 29.787 29.700 0.011 0.000 0.795 79 E HN 0.525 nan 8.360 nan 0.000 0.492 80 A N 0.712 123.544 122.820 0.021 0.000 2.325 80 A HA 0.418 4.738 4.320 0.001 0.000 0.260 80 A C 0.666 178.275 177.584 0.041 0.000 1.133 80 A CA 0.196 52.250 52.037 0.029 0.000 0.801 80 A CB 0.047 19.062 19.000 0.025 0.000 1.092 80 A HN 0.203 nan 8.150 nan 0.000 0.504 81 T N -3.242 111.350 114.554 0.063 0.000 2.926 81 T HA 0.800 5.150 4.350 0.001 0.000 0.289 81 T C -0.574 174.202 174.700 0.126 0.000 1.054 81 T CA -0.134 62.024 62.100 0.097 0.000 1.015 81 T CB 1.789 70.727 68.868 0.118 0.000 1.167 81 T HN 2.082 nan 8.240 nan 0.000 0.526 82 A N 1.490 124.415 122.820 0.175 0.000 2.491 82 A HA 0.681 5.001 4.320 0.001 0.000 0.293 82 A C -1.446 176.295 177.584 0.262 0.000 1.047 82 A CA -1.072 51.048 52.037 0.139 0.000 0.735 82 A CB 1.109 20.135 19.000 0.044 0.000 1.281 82 A HN 1.025 nan 8.150 nan 0.000 0.398 83 W N 1.634 122.921 121.300 -0.021 0.000 3.083 83 W HA 0.790 5.451 4.660 0.001 0.000 0.333 83 W C -0.186 176.319 176.519 -0.024 0.000 1.217 83 W CA -1.028 56.303 57.345 -0.022 0.000 1.170 83 W CB 1.035 30.482 29.460 -0.022 0.000 1.437 83 W HN 1.128 nan 8.180 nan 0.000 0.557 84 G N 1.286 110.183 108.800 0.162 0.000 2.461 84 G HA2 0.793 4.754 3.960 0.001 0.000 0.329 84 G HA3 0.793 4.754 3.960 0.001 0.000 0.329 84 G C -1.162 173.832 174.900 0.156 0.000 1.170 84 G CA -0.981 44.139 45.100 0.035 0.000 0.935 84 G HN 0.563 nan 8.290 nan 0.000 0.492 85 M N -0.579 119.047 119.600 0.043 0.000 2.578 85 M HA 0.598 5.078 4.480 0.001 0.000 0.276 85 M C -1.451 174.867 176.300 0.030 0.000 1.245 85 M CA -1.279 54.081 55.300 0.100 0.000 0.871 85 M CB 2.158 34.853 32.600 0.157 0.000 1.722 85 M HN 0.344 nan 8.290 nan 0.000 0.473 86 N N 0.836 119.563 118.700 0.044 0.000 2.577 86 N HA 0.337 5.077 4.740 0.001 0.000 0.275 86 N C -1.721 173.807 175.510 0.029 0.000 1.091 86 N CA -0.078 52.983 53.050 0.020 0.000 0.843 86 N CB 1.593 40.089 38.487 0.015 0.000 1.295 86 N HN 0.922 nan 8.380 nan 0.000 0.530 87 Q N 4.859 124.672 119.800 0.022 0.000 2.263 87 Q HA 0.348 4.689 4.340 0.001 0.000 0.337 87 Q C 0.246 176.263 176.000 0.028 0.000 0.906 87 Q CA -0.343 55.481 55.803 0.035 0.000 1.124 87 Q CB -0.032 28.733 28.738 0.044 0.000 1.255 87 Q HN 0.774 nan 8.270 nan 0.000 0.435 88 L N -1.387 119.842 121.223 0.010 0.000 6.780 88 L HA -0.455 3.885 4.340 0.001 0.000 0.053 88 L C 1.426 178.291 176.870 -0.008 0.000 1.778 88 L CA 1.199 56.037 54.840 -0.003 0.000 1.657 88 L CB -1.423 40.645 42.059 0.014 0.000 2.738 88 L HN 0.407 nan 8.230 nan 0.000 1.065 89 A N 0.034 122.862 122.820 0.012 0.000 2.024 89 A HA -0.045 4.276 4.320 0.001 0.000 0.220 89 A C 1.943 179.561 177.584 0.057 0.000 1.164 89 A CA 2.310 54.367 52.037 0.034 0.000 0.643 89 A CB -1.155 17.941 19.000 0.160 0.000 0.806 89 A HN 0.954 nan 8.150 nan 0.000 0.451 90 G N -1.107 107.727 108.800 0.057 0.000 2.559 90 G HA2 -0.014 3.946 3.960 0.001 0.000 0.216 90 G HA3 -0.014 3.946 3.960 0.001 0.000 0.216 90 G C 1.602 176.512 174.900 0.017 0.000 1.126 90 G CA 1.021 46.153 45.100 0.053 0.000 0.778 90 G HN 0.475 nan 8.290 nan 0.000 0.543 91 S N 0.646 116.344 115.700 -0.003 0.000 2.353 91 S HA -0.091 4.380 4.470 0.001 0.000 0.222 91 S C 2.537 177.102 174.600 -0.058 0.000 1.035 91 S CA 1.326 59.508 58.200 -0.030 0.000 1.025 91 S CB -0.532 62.645 63.200 -0.038 0.000 0.902 91 S HN 0.504 nan 8.310 nan 0.000 0.440 92 G N 0.920 109.689 108.800 -0.052 0.000 2.422 92 G HA2 -0.109 3.851 3.960 0.001 0.000 0.218 92 G HA3 -0.109 3.851 3.960 0.001 0.000 0.218 92 G C 1.372 176.234 174.900 -0.064 0.000 1.140 92 G CA 0.611 45.671 45.100 -0.065 0.000 0.775 92 G HN 0.402 nan 8.290 nan 0.000 0.545 93 L N 0.210 121.410 121.223 -0.038 0.000 2.131 93 L HA 0.300 4.641 4.340 0.001 0.000 0.206 93 L C 2.631 179.449 176.870 -0.087 0.000 1.087 93 L CA 1.329 56.147 54.840 -0.037 0.000 0.767 93 L CB -0.340 41.725 42.059 0.010 0.000 0.917 93 L HN 0.145 nan 8.230 nan 0.000 0.441 94 R N 0.124 120.569 120.500 -0.091 0.000 2.120 94 R HA -0.029 4.312 4.340 0.001 0.000 0.234 94 R C 2.127 178.299 176.300 -0.214 0.000 1.123 94 R CA 1.489 57.489 56.100 -0.165 0.000 0.975 94 R CB -0.708 29.532 30.300 -0.099 0.000 0.866 94 R HN 0.442 nan 8.270 nan 0.000 0.446 95 A N -0.342 122.371 122.820 -0.178 0.000 1.933 95 A HA -0.083 4.237 4.320 0.001 0.000 0.218 95 A C 2.244 179.697 177.584 -0.218 0.000 1.175 95 A CA 1.623 53.523 52.037 -0.229 0.000 0.628 95 A CB -0.592 18.257 19.000 -0.252 0.000 0.814 95 A HN 0.182 nan 8.150 nan 0.000 0.444 96 V N -0.210 119.596 119.914 -0.180 0.000 2.343 96 V HA -0.258 3.862 4.120 0.001 0.000 0.247 96 V C 3.019 178.995 176.094 -0.196 0.000 1.051 96 V CA 1.946 64.155 62.300 -0.152 0.000 1.036 96 V CB -1.149 30.613 31.823 -0.102 0.000 0.654 96 V HN 0.616 nan 8.190 nan 0.000 0.451 97 A N -0.399 122.235 122.820 -0.311 0.000 1.930 97 A HA -0.095 4.226 4.320 0.001 0.000 0.217 97 A C 2.201 179.528 177.584 -0.429 0.000 1.175 97 A CA 1.478 53.195 52.037 -0.533 0.000 0.627 97 A CB -0.458 17.847 19.000 -1.159 0.000 0.815 97 A HN 0.497 nan 8.150 nan 0.000 0.443 98 L N -0.671 120.364 121.223 -0.313 0.000 2.046 98 L HA -0.134 4.207 4.340 0.001 0.000 0.208 98 L C 2.822 179.668 176.870 -0.039 0.000 1.077 98 L CA 1.176 55.943 54.840 -0.122 0.000 0.747 98 L CB -0.749 41.307 42.059 -0.005 0.000 0.896 98 L HN 0.485 nan 8.230 nan 0.000 0.432 99 G N -0.567 108.183 108.800 -0.083 0.000 2.402 99 G HA2 -0.278 3.682 3.960 0.001 0.000 0.216 99 G HA3 -0.278 3.682 3.960 0.001 0.000 0.216 99 G C 1.611 176.494 174.900 -0.028 0.000 1.162 99 G CA 0.610 45.684 45.100 -0.044 0.000 0.777 99 G HN 0.189 nan 8.290 nan 0.000 0.539 100 M N 0.474 120.038 119.600 -0.059 0.000 2.117 100 M HA -0.085 4.395 4.480 0.001 0.000 0.262 100 M C 2.434 178.735 176.300 0.001 0.000 1.065 100 M CA 1.628 56.910 55.300 -0.029 0.000 1.114 100 M CB -0.666 31.911 32.600 -0.039 0.000 1.361 100 M HN 0.318 nan 8.290 nan 0.000 0.408 101 Q N -0.230 119.566 119.800 -0.005 0.000 2.170 101 Q HA -0.197 4.143 4.340 0.001 0.000 0.203 101 Q C 2.027 178.053 176.000 0.044 0.000 0.976 101 Q CA 1.373 57.198 55.803 0.037 0.000 0.858 101 Q CB -0.083 28.680 28.738 0.042 0.000 0.907 101 Q HN 0.577 nan 8.270 nan 0.000 0.433 102 Q N 0.291 120.119 119.800 0.047 0.000 2.084 102 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 102 Q C 2.060 178.084 176.000 0.040 0.000 0.978 102 Q CA 1.256 57.093 55.803 0.057 0.000 0.844 102 Q CB -0.227 28.561 28.738 0.084 0.000 0.898 102 Q HN 0.444 nan 8.270 nan 0.000 0.426 103 I N 0.714 121.303 120.570 0.031 0.000 2.286 103 I HA -0.189 3.981 4.170 0.001 0.000 0.245 103 I C 2.291 178.424 176.117 0.027 0.000 1.104 103 I CA 1.090 62.406 61.300 0.025 0.000 1.397 103 I CB -0.430 37.581 38.000 0.018 0.000 1.072 103 I HN 0.051 nan 8.210 nan 0.000 0.417 104 A N 0.282 123.121 122.820 0.032 0.000 2.019 104 A HA -0.173 4.148 4.320 0.001 0.000 0.219 104 A C 2.152 179.755 177.584 0.033 0.000 1.164 104 A CA 2.108 54.166 52.037 0.035 0.000 0.644 104 A CB -1.107 17.922 19.000 0.048 0.000 0.805 104 A HN 0.508 nan 8.150 nan 0.000 0.449 105 T N -3.820 110.754 114.554 0.033 0.000 3.163 105 T HA 0.429 4.779 4.350 0.001 0.000 0.252 105 T C 1.193 175.906 174.700 0.022 0.000 1.056 105 T CA 0.751 62.868 62.100 0.028 0.000 0.947 105 T CB -0.037 68.849 68.868 0.029 0.000 1.016 105 T HN 1.566 nan 8.240 nan 0.000 0.554 106 G N 1.839 110.653 108.800 0.022 0.000 2.179 106 G HA2 -0.246 3.714 3.960 0.001 0.000 0.257 106 G HA3 -0.246 3.714 3.960 0.001 0.000 0.257 106 G C 0.465 175.376 174.900 0.018 0.000 1.010 106 G CA 0.336 45.447 45.100 0.018 0.000 0.736 106 G HN 0.538 nan 8.290 nan 0.000 0.513 107 D N -0.179 120.234 120.400 0.022 0.000 2.301 107 D HA 0.424 5.064 4.640 0.001 0.000 0.206 107 D C 1.381 177.697 176.300 0.027 0.000 0.979 107 D CA 1.375 55.388 54.000 0.022 0.000 0.874 107 D CB 0.502 41.316 40.800 0.023 0.000 0.968 107 D HN 0.920 nan 8.370 nan 0.000 0.510 108 A N -0.644 122.194 122.820 0.030 0.000 2.587 108 A HA 0.536 4.857 4.320 0.001 0.000 0.293 108 A C 0.440 178.038 177.584 0.024 0.000 1.087 108 A CA -0.405 51.651 52.037 0.031 0.000 0.692 108 A CB 1.769 20.795 19.000 0.043 0.000 1.291 108 A HN -0.133 nan 8.150 nan 0.000 0.407 109 S N -0.319 115.393 115.700 0.020 0.000 2.460 109 S HA 0.381 4.852 4.470 0.001 0.000 0.226 109 S C 0.312 174.920 174.600 0.013 0.000 1.057 109 S CA 0.747 58.956 58.200 0.016 0.000 0.948 109 S CB -0.089 63.119 63.200 0.014 0.000 0.822 109 S HN 0.534 nan 8.310 nan 0.000 0.512 110 I N 1.951 122.528 120.570 0.013 0.000 2.548 110 I HA 0.392 4.563 4.170 0.001 0.000 0.287 110 I C -1.535 174.585 176.117 0.005 0.000 1.103 110 I CA -0.340 60.964 61.300 0.007 0.000 1.049 110 I CB 2.095 40.099 38.000 0.007 0.000 1.232 110 I HN 0.047 nan 8.210 nan 0.000 0.429 111 I N 6.532 127.099 120.570 -0.005 0.000 2.582 111 I HA 0.402 4.572 4.170 0.001 0.000 0.292 111 I C -0.351 175.746 176.117 -0.034 0.000 1.066 111 I CA -0.828 60.462 61.300 -0.017 0.000 1.053 111 I CB 2.355 40.342 38.000 -0.021 0.000 1.241 111 I HN 0.102 nan 8.210 nan 0.000 0.421 112 V N 5.020 124.906 119.914 -0.047 0.000 2.383 112 V HA 0.762 4.882 4.120 0.001 0.000 0.275 112 V C 0.344 176.375 176.094 -0.104 0.000 1.036 112 V CA -0.402 61.863 62.300 -0.059 0.000 0.889 112 V CB 1.248 33.043 31.823 -0.046 0.000 0.985 112 V HN 0.883 nan 8.190 nan 0.000 0.459 113 A N 3.546 126.302 122.820 -0.106 0.000 2.475 113 A HA 1.053 5.374 4.320 0.001 0.000 0.301 113 A C 0.116 177.627 177.584 -0.121 0.000 1.059 113 A CA 0.104 52.050 52.037 -0.152 0.000 0.710 113 A CB 2.154 21.058 19.000 -0.160 0.000 1.288 113 A HN 1.405 nan 8.150 nan 0.000 0.408 114 G N -0.631 108.084 108.800 -0.141 0.000 2.441 114 G HA2 0.669 4.629 3.960 0.001 0.000 0.225 114 G HA3 0.669 4.629 3.960 0.001 0.000 0.225 114 G C -0.259 174.572 174.900 -0.115 0.000 1.200 114 G CA 0.476 45.514 45.100 -0.104 0.000 0.947 114 G HN 1.989 nan 8.290 nan 0.000 0.484 115 G N -0.798 107.946 108.800 -0.094 0.000 2.684 115 G HA2 0.790 4.751 3.960 0.001 0.000 0.290 115 G HA3 0.790 4.751 3.960 0.001 0.000 0.290 115 G C -0.770 174.074 174.900 -0.094 0.000 1.425 115 G CA 0.008 45.050 45.100 -0.096 0.000 0.822 115 G HN 1.550 nan 8.290 nan 0.000 0.482 116 M N -0.546 118.996 119.600 -0.095 0.000 2.413 116 M HA 0.879 5.359 4.480 0.001 0.000 0.287 116 M C -1.804 174.434 176.300 -0.102 0.000 1.186 116 M CA -0.906 54.329 55.300 -0.109 0.000 0.927 116 M CB 2.744 35.279 32.600 -0.108 0.000 1.715 116 M HN 0.473 nan 8.290 nan 0.000 0.478 117 E N 0.869 120.999 120.200 -0.117 0.000 2.335 117 E HA 0.551 4.901 4.350 0.001 0.000 0.280 117 E C -1.923 174.619 176.600 -0.096 0.000 0.918 117 E CA -0.237 56.105 56.400 -0.096 0.000 0.765 117 E CB 2.595 32.237 29.700 -0.097 0.000 1.218 117 E HN 0.715 nan 8.360 nan 0.000 0.425 118 S N 4.814 120.475 115.700 -0.064 0.000 2.622 118 S HA 0.294 4.765 4.470 0.001 0.000 0.283 118 S C 0.618 175.232 174.600 0.022 0.000 1.197 118 S CA -0.393 57.791 58.200 -0.026 0.000 1.146 118 S CB 0.214 63.388 63.200 -0.042 0.000 1.007 118 S HN 0.715 nan 8.310 nan 0.000 0.478 119 M N 2.304 121.936 119.600 0.054 0.000 2.229 119 M HA -0.043 4.437 4.480 0.001 0.000 0.264 119 M C 2.272 178.732 176.300 0.267 0.000 1.063 119 M CA 1.022 56.388 55.300 0.111 0.000 1.114 119 M CB -0.412 32.215 32.600 0.045 0.000 1.387 119 M HN 0.570 nan 8.290 nan 0.000 0.420 120 S N 0.483 116.331 115.700 0.247 0.000 2.365 120 S HA -0.099 4.372 4.470 0.001 0.000 0.225 120 S C 1.741 176.380 174.600 0.065 0.000 1.039 120 S CA 1.245 59.513 58.200 0.112 0.000 1.033 120 S CB -0.145 63.067 63.200 0.019 0.000 0.887 120 S HN 0.437 nan 8.310 nan 0.000 0.447 121 M N 0.846 120.480 119.600 0.058 0.000 2.561 121 M HA 0.254 4.735 4.480 0.001 0.000 0.238 121 M C 0.712 177.044 176.300 0.054 0.000 1.131 121 M CA -0.079 55.244 55.300 0.039 0.000 1.046 121 M CB -1.317 31.293 32.600 0.017 0.000 1.532 121 M HN 0.158 nan 8.290 nan 0.000 0.497 122 A N 3.639 126.500 122.820 0.070 0.000 2.522 122 A HA 0.310 4.630 4.320 0.001 0.000 0.256 122 A C -1.905 175.721 177.584 0.071 0.000 1.086 122 A CA -0.794 51.276 52.037 0.055 0.000 0.763 122 A CB -0.785 18.242 19.000 0.045 0.000 1.024 122 A HN 0.168 nan 8.150 nan 0.000 0.502 123 P HA 0.285 nan 4.420 nan 0.000 0.276 123 P C -0.647 176.706 177.300 0.087 0.000 1.261 123 P CA -0.159 63.009 63.100 0.114 0.000 0.800 123 P CB 0.518 32.272 31.700 0.089 0.000 1.066 124 H N -1.254 117.846 119.070 0.051 0.000 2.483 124 H HA 0.489 5.046 4.556 0.001 0.000 0.338 124 H C 0.230 175.595 175.328 0.062 0.000 1.152 124 H CA 0.010 56.092 56.048 0.056 0.000 1.264 124 H CB 0.536 30.329 29.762 0.052 0.000 1.510 124 H HN 0.634 nan 8.280 nan 0.000 0.530 125 C N 0.656 120.052 119.300 0.161 0.000 3.241 125 C HA 0.993 5.453 4.460 0.001 0.000 0.312 125 C C -0.871 174.214 174.990 0.159 0.000 1.350 125 C CA -0.691 58.408 59.018 0.136 0.000 1.415 125 C CB 0.764 28.556 27.740 0.086 0.000 1.770 125 C HN 1.020 nan 8.230 nan 0.000 0.466 126 A N 0.499 123.414 122.820 0.158 0.000 2.566 126 A HA 0.660 4.980 4.320 0.001 0.000 0.297 126 A C -1.186 176.460 177.584 0.103 0.000 1.059 126 A CA -0.239 51.901 52.037 0.171 0.000 0.691 126 A CB 0.746 19.934 19.000 0.313 0.000 1.282 126 A HN 1.308 nan 8.150 nan 0.000 0.401 127 H N 2.810 121.871 119.070 -0.014 0.000 2.878 127 H HA 0.473 5.030 4.556 0.001 0.000 0.290 127 H C -0.660 174.591 175.328 -0.128 0.000 1.065 127 H CA 0.280 56.296 56.048 -0.053 0.000 1.477 127 H CB 0.617 30.355 29.762 -0.041 0.000 1.484 127 H HN 0.542 nan 8.280 nan 0.000 0.504 128 L N 5.174 126.073 121.223 -0.540 0.000 3.298 128 L HA 0.192 4.533 4.340 0.001 0.000 0.296 128 L C 2.057 178.674 176.870 -0.422 0.000 1.237 128 L CA -0.079 54.483 54.840 -0.463 0.000 1.038 128 L CB 0.330 42.218 42.059 -0.287 0.000 1.423 128 L HN 0.560 nan 8.230 nan 0.000 0.605 129 R N 0.391 120.552 120.500 -0.566 0.000 2.062 129 R HA -0.019 4.321 4.340 0.001 0.000 0.229 129 R C 2.292 178.464 176.300 -0.213 0.000 1.128 129 R CA 1.458 57.381 56.100 -0.295 0.000 0.960 129 R CB -0.397 29.796 30.300 -0.178 0.000 0.855 129 R HN 0.365 nan 8.270 nan 0.000 0.432 130 G N 0.327 108.988 108.800 -0.232 0.000 2.469 130 G HA2 0.009 3.969 3.960 0.001 0.000 0.219 130 G HA3 0.009 3.969 3.960 0.001 0.000 0.219 130 G C 0.525 175.352 174.900 -0.122 0.000 1.150 130 G CA 0.866 45.893 45.100 -0.122 0.000 0.763 130 G HN 0.654 nan 8.290 nan 0.000 0.561 131 G N -2.332 106.363 108.800 -0.175 0.000 2.770 131 G HA2 0.154 4.114 3.960 0.001 0.000 0.686 131 G HA3 0.154 4.114 3.960 0.001 0.000 0.686 131 G C -0.850 173.967 174.900 -0.139 0.000 1.180 131 G CA -0.429 44.583 45.100 -0.148 0.000 0.767 131 G HN 0.851 nan 8.290 nan 0.000 0.646 132 V N 3.916 123.746 119.914 -0.141 0.000 2.259 132 V HA 0.238 4.359 4.120 0.001 0.000 0.267 132 V C 1.515 177.594 176.094 -0.025 0.000 1.051 132 V CA -0.198 62.038 62.300 -0.106 0.000 0.830 132 V CB 0.906 32.628 31.823 -0.169 0.000 1.080 132 V HN 0.819 nan 8.190 nan 0.000 0.467 133 K N 3.294 123.683 120.400 -0.018 0.000 2.097 133 K HA 0.071 4.391 4.320 0.001 0.000 0.206 133 K C 0.532 177.143 176.600 0.019 0.000 1.049 133 K CA 1.208 57.494 56.287 -0.001 0.000 0.933 133 K CB 0.396 32.894 32.500 -0.004 0.000 0.717 133 K HN 0.547 nan 8.250 nan 0.000 0.442 134 M N -1.425 118.193 119.600 0.031 0.000 2.562 134 M HA 0.312 4.792 4.480 0.001 0.000 0.281 134 M C -1.784 174.552 176.300 0.060 0.000 1.195 134 M CA 0.035 55.361 55.300 0.043 0.000 0.888 134 M CB 2.640 35.258 32.600 0.030 0.000 1.731 134 M HN 0.319 nan 8.290 nan 0.000 0.493 135 G N 2.803 111.642 108.800 0.065 0.000 3.172 135 G HA2 -0.077 3.883 3.960 0.001 0.000 0.686 135 G HA3 -0.077 3.883 3.960 0.001 0.000 0.686 135 G C -1.258 173.719 174.900 0.128 0.000 1.009 135 G CA -0.462 44.686 45.100 0.080 0.000 0.787 135 G HN 0.896 nan 8.290 nan 0.000 0.559 136 D N 0.190 120.635 120.400 0.075 0.000 2.749 136 D HA 0.331 4.972 4.640 0.001 0.000 0.222 136 D C 0.797 177.191 176.300 0.157 0.000 1.131 136 D CA 1.842 55.868 54.000 0.044 0.000 0.845 136 D CB 0.067 40.867 40.800 -0.001 0.000 1.196 136 D HN 0.863 nan 8.370 nan 0.000 0.503 137 F N -1.766 118.195 119.950 0.018 0.000 2.603 137 F HA 0.566 5.093 4.527 0.000 0.000 0.317 137 F C -0.155 175.665 175.800 0.032 0.000 1.066 137 F CA -1.435 56.579 58.000 0.024 0.000 0.941 137 F CB 1.306 40.319 39.000 0.021 0.000 1.291 137 F HN -0.115 nan 8.300 nan 0.000 0.472 138 K N 2.515 123.035 120.400 0.199 0.000 2.234 138 K HA 0.370 4.690 4.320 0.001 0.000 0.282 138 K C -0.653 176.061 176.600 0.190 0.000 1.039 138 K CA -0.663 55.690 56.287 0.110 0.000 0.928 138 K CB 1.016 33.583 32.500 0.111 0.000 1.039 138 K HN 0.558 nan 8.250 nan 0.000 0.470 139 M N 4.580 124.240 119.600 0.101 0.000 2.084 139 M HA 0.252 4.732 4.480 0.001 0.000 0.351 139 M C -0.282 176.142 176.300 0.208 0.000 1.240 139 M CA -0.539 54.867 55.300 0.175 0.000 1.083 139 M CB 0.496 33.168 32.600 0.120 0.000 1.593 139 M HN 0.347 nan 8.290 nan 0.000 0.463 140 I N 2.691 123.360 120.570 0.165 0.000 2.365 140 I HA 0.115 4.285 4.170 0.001 0.000 0.291 140 I C 0.501 176.590 176.117 -0.046 0.000 1.004 140 I CA -0.432 60.919 61.300 0.086 0.000 1.311 140 I CB 0.836 38.870 38.000 0.057 0.000 1.401 140 I HN 0.498 nan 8.210 nan 0.000 0.491 141 D N 4.967 125.255 120.400 -0.186 0.000 2.346 141 D HA 0.001 4.642 4.640 0.001 0.000 0.260 141 D C 1.410 177.570 176.300 -0.232 0.000 1.252 141 D CA 0.060 53.740 54.000 -0.533 0.000 0.895 141 D CB 1.067 41.636 40.800 -0.384 0.000 1.097 141 D HN 0.696 nan 8.370 nan 0.000 0.489 142 T N 1.349 115.785 114.554 -0.196 0.000 2.867 142 T HA -0.223 4.127 4.350 0.001 0.000 0.268 142 T C 1.997 176.652 174.700 -0.075 0.000 1.057 142 T CA 0.836 62.882 62.100 -0.090 0.000 1.136 142 T CB -0.205 68.633 68.868 -0.050 0.000 0.874 142 T HN 0.519 nan 8.240 nan 0.000 0.466 143 M N 0.539 120.093 119.600 -0.076 0.000 2.117 143 M HA -0.047 4.433 4.480 0.001 0.000 0.262 143 M C 1.800 178.066 176.300 -0.057 0.000 1.065 143 M CA 1.741 57.012 55.300 -0.049 0.000 1.114 143 M CB -0.267 32.326 32.600 -0.011 0.000 1.361 143 M HN 0.151 nan 8.290 nan 0.000 0.408 144 I N 0.711 121.252 120.570 -0.048 0.000 2.233 144 I HA -0.204 3.967 4.170 0.001 0.000 0.243 144 I C 2.402 178.492 176.117 -0.045 0.000 1.093 144 I CA 1.392 62.677 61.300 -0.025 0.000 1.380 144 I CB -1.609 36.406 38.000 0.026 0.000 1.067 144 I HN 0.331 nan 8.210 nan 0.000 0.413 145 K N 1.483 121.855 120.400 -0.047 0.000 2.026 145 K HA -0.157 4.164 4.320 0.001 0.000 0.208 145 K C 1.498 178.058 176.600 -0.066 0.000 1.048 145 K CA 1.720 57.978 56.287 -0.050 0.000 0.929 145 K CB -0.193 32.282 32.500 -0.042 0.000 0.713 145 K HN 0.225 nan 8.250 nan 0.000 0.439 146 D N -1.537 118.825 120.400 -0.063 0.000 2.350 146 D HA 0.098 4.738 4.640 0.001 0.000 0.213 146 D C 1.275 177.535 176.300 -0.066 0.000 1.031 146 D CA 0.866 54.828 54.000 -0.063 0.000 0.861 146 D CB 0.878 41.648 40.800 -0.050 0.000 0.926 146 D HN 0.442 nan 8.370 nan 0.000 0.520 147 G N 0.166 108.921 108.800 -0.075 0.000 2.865 147 G HA2 0.094 4.055 3.960 0.001 0.000 0.204 147 G HA3 0.094 4.055 3.960 0.001 0.000 0.204 147 G C 1.306 176.147 174.900 -0.099 0.000 1.140 147 G CA -0.103 44.948 45.100 -0.082 0.000 0.842 147 G HN 0.139 nan 8.290 nan 0.000 0.631 148 L N 1.206 122.346 121.223 -0.139 0.000 2.693 148 L HA 0.321 4.661 4.340 0.001 0.000 0.235 148 L C 0.142 176.819 176.870 -0.322 0.000 1.127 148 L CA 0.182 54.860 54.840 -0.271 0.000 0.914 148 L CB 0.794 42.631 42.059 -0.371 0.000 1.193 148 L HN -0.022 nan 8.230 nan 0.000 0.502 149 T N -0.397 114.060 114.554 -0.161 0.000 2.797 149 T HA 0.201 4.551 4.350 0.001 0.000 0.279 149 T C -0.653 173.998 174.700 -0.082 0.000 0.991 149 T CA -0.439 61.603 62.100 -0.096 0.000 0.979 149 T CB 2.180 71.015 68.868 -0.054 0.000 0.943 149 T HN -0.059 nan 8.240 nan 0.000 0.444 150 D N 1.713 122.085 120.400 -0.046 0.000 2.390 150 D HA 0.399 5.039 4.640 0.001 0.000 0.249 150 D C 0.998 177.186 176.300 -0.185 0.000 1.144 150 D CA -0.262 53.704 54.000 -0.057 0.000 0.880 150 D CB 0.853 41.670 40.800 0.028 0.000 1.182 150 D HN 0.534 nan 8.370 nan 0.000 0.451 151 A N 3.211 125.810 122.820 -0.369 0.000 2.067 151 A HA -0.012 4.308 4.320 0.001 0.000 0.217 151 A C 1.324 178.505 177.584 -0.671 0.000 1.156 151 A CA 0.682 52.377 52.037 -0.571 0.000 0.683 151 A CB -0.404 18.137 19.000 -0.764 0.000 0.808 151 A HN 0.627 nan 8.150 nan 0.000 0.455 152 F N -2.925 116.908 119.950 -0.195 0.000 2.383 152 F HA 0.165 4.693 4.527 0.001 0.000 0.287 152 F C 1.682 177.130 175.800 -0.585 0.000 1.069 152 F CA 0.628 58.398 58.000 -0.384 0.000 1.402 152 F CB -0.328 38.403 39.000 -0.450 0.000 1.116 152 F HN 0.205 nan 8.300 nan 0.000 0.549 153 Y N -0.509 119.708 120.300 -0.138 0.000 2.442 153 Y HA 0.397 4.947 4.550 0.001 0.000 0.250 153 Y C 1.997 177.596 175.900 -0.502 0.000 1.113 153 Y CA 0.092 57.951 58.100 -0.402 0.000 1.273 153 Y CB 0.128 38.140 38.460 -0.746 0.000 1.138 153 Y HN 0.138 nan 8.280 nan 0.000 0.522 154 G N 0.010 108.659 108.800 -0.252 0.000 2.184 154 G HA2 -0.347 3.613 3.960 0.001 0.000 0.264 154 G HA3 -0.347 3.613 3.960 0.001 0.000 0.264 154 G C -0.065 174.816 174.900 -0.031 0.000 0.975 154 G CA 0.679 45.699 45.100 -0.133 0.000 0.642 154 G HN 0.421 nan 8.290 nan 0.000 0.536 155 Y N -1.015 119.343 120.300 0.097 0.000 2.618 155 Y HA 0.819 5.369 4.550 0.001 0.000 0.326 155 Y C 0.640 176.580 175.900 0.066 0.000 1.168 155 Y CA -2.872 55.281 58.100 0.089 0.000 1.269 155 Y CB 0.163 38.672 38.460 0.081 0.000 1.388 155 Y HN 0.242 nan 8.280 nan 0.000 0.528 156 H N 1.532 120.749 119.070 0.246 0.000 2.757 156 H HA 0.072 4.628 4.556 0.001 0.000 0.370 156 H C 1.074 176.375 175.328 -0.046 0.000 1.172 156 H CA 0.252 56.328 56.048 0.047 0.000 1.426 156 H CB 1.081 30.802 29.762 -0.067 0.000 1.438 156 H HN 0.760 nan 8.280 nan 0.000 0.612 157 M N 2.660 122.178 119.600 -0.138 0.000 2.159 157 M HA -0.112 4.369 4.480 0.001 0.000 0.263 157 M C 2.387 178.483 176.300 -0.340 0.000 1.063 157 M CA 1.443 56.710 55.300 -0.054 0.000 1.110 157 M CB -1.482 31.170 32.600 0.086 0.000 1.374 157 M HN 0.806 nan 8.290 nan 0.000 0.411 158 G N -0.442 108.080 108.800 -0.463 0.000 2.485 158 G HA2 -0.225 3.736 3.960 0.001 0.000 0.221 158 G HA3 -0.225 3.736 3.960 0.001 0.000 0.221 158 G C 1.560 175.834 174.900 -1.043 0.000 1.115 158 G CA 1.604 45.843 45.100 -1.436 0.000 0.751 158 G HN 0.412 nan 8.290 nan 0.000 0.567 159 T N 0.811 114.926 114.554 -0.732 0.000 2.821 159 T HA -0.130 4.220 4.350 0.001 0.000 0.267 159 T C 2.846 177.246 174.700 -0.499 0.000 1.046 159 T CA 2.085 63.836 62.100 -0.582 0.000 1.139 159 T CB -0.476 67.914 68.868 -0.797 0.000 0.871 159 T HN 0.614 nan 8.240 nan 0.000 0.454 160 T N 0.954 115.302 114.554 -0.344 0.000 2.788 160 T HA 0.004 4.354 4.350 0.001 0.000 0.268 160 T C 2.243 176.779 174.700 -0.273 0.000 1.044 160 T CA 1.184 63.163 62.100 -0.202 0.000 1.139 160 T CB -0.574 68.266 68.868 -0.045 0.000 0.867 160 T HN 0.296 nan 8.240 nan 0.000 0.454 161 A N 1.852 124.376 122.820 -0.493 0.000 1.908 161 A HA -0.140 4.181 4.320 0.001 0.000 0.218 161 A C 2.468 179.883 177.584 -0.281 0.000 1.181 161 A CA 1.739 53.478 52.037 -0.495 0.000 0.627 161 A CB -0.731 17.613 19.000 -1.094 0.000 0.818 161 A HN 0.464 nan 8.150 nan 0.000 0.445 162 E N 0.493 120.519 120.200 -0.289 0.000 2.058 162 E HA -0.175 4.175 4.350 0.001 0.000 0.194 162 E C 1.847 178.369 176.600 -0.130 0.000 0.997 162 E CA 1.295 57.593 56.400 -0.170 0.000 0.801 162 E CB -0.438 29.155 29.700 -0.179 0.000 0.746 162 E HN 0.617 nan 8.360 nan 0.000 0.450 163 N N 0.252 118.856 118.700 -0.161 0.000 2.120 163 N HA -0.122 4.618 4.740 0.001 0.000 0.188 163 N C 2.025 177.514 175.510 -0.035 0.000 1.024 163 N CA 0.842 53.829 53.050 -0.105 0.000 0.852 163 N CB -0.423 37.994 38.487 -0.117 0.000 1.003 163 N HN 0.021 nan 8.380 nan 0.000 0.424 164 V N 1.639 121.538 119.914 -0.024 0.000 2.358 164 V HA -0.148 3.973 4.120 0.001 0.000 0.246 164 V C 2.451 178.625 176.094 0.134 0.000 1.047 164 V CA 1.600 63.948 62.300 0.080 0.000 1.035 164 V CB -0.960 30.885 31.823 0.038 0.000 0.658 164 V HN 0.275 nan 8.190 nan 0.000 0.452 165 A N -0.178 122.667 122.820 0.042 0.000 1.917 165 A HA -0.296 4.024 4.320 0.001 0.000 0.219 165 A C 2.302 179.931 177.584 0.075 0.000 1.182 165 A CA 2.274 54.344 52.037 0.055 0.000 0.633 165 A CB -0.459 18.546 19.000 0.008 0.000 0.819 165 A HN 0.551 nan 8.150 nan 0.000 0.448 166 K N -0.943 119.476 120.400 0.032 0.000 2.025 166 K HA -0.142 4.179 4.320 0.001 0.000 0.207 166 K C 2.406 179.009 176.600 0.005 0.000 1.049 166 K CA 1.402 57.694 56.287 0.009 0.000 0.933 166 K CB -0.251 32.236 32.500 -0.022 0.000 0.714 166 K HN 0.597 nan 8.250 nan 0.000 0.438 167 Q N -0.437 119.366 119.800 0.005 0.000 2.045 167 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 167 Q C 1.593 177.501 176.000 -0.154 0.000 0.991 167 Q CA 1.841 57.598 55.803 -0.077 0.000 0.851 167 Q CB -0.121 28.587 28.738 -0.049 0.000 0.911 167 Q HN 0.439 nan 8.270 nan 0.000 0.418 168 W N 0.176 121.452 121.300 -0.040 0.000 3.290 168 W HA 0.101 4.761 4.660 0.001 0.000 0.287 168 W C 0.153 176.655 176.519 -0.029 0.000 1.288 168 W CA -0.015 57.309 57.345 -0.036 0.000 1.725 168 W CB 0.500 29.936 29.460 -0.041 0.000 1.103 168 W HN 0.176 nan 8.180 nan 0.000 0.670 169 Q N 0.097 119.976 119.800 0.131 0.000 2.468 169 Q HA -0.219 4.122 4.340 0.001 0.000 0.289 169 Q C -0.465 175.589 176.000 0.091 0.000 1.299 169 Q CA 0.469 56.319 55.803 0.077 0.000 0.838 169 Q CB -2.239 26.524 28.738 0.042 0.000 1.195 169 Q HN 0.324 nan 8.270 nan 0.000 0.456 170 L N 1.496 122.780 121.223 0.102 0.000 2.315 170 L HA 0.200 4.541 4.340 0.001 0.000 0.283 170 L C 1.121 178.021 176.870 0.049 0.000 1.089 170 L CA -0.193 54.690 54.840 0.072 0.000 0.833 170 L CB 0.867 42.956 42.059 0.051 0.000 1.170 170 L HN 0.174 nan 8.230 nan 0.000 0.442 171 S N 2.159 117.886 115.700 0.046 0.000 2.600 171 S HA 0.164 4.634 4.470 0.001 0.000 0.265 171 S C 1.023 175.648 174.600 0.041 0.000 1.325 171 S CA -0.718 57.505 58.200 0.039 0.000 1.002 171 S CB 1.473 64.695 63.200 0.037 0.000 0.921 171 S HN 0.672 nan 8.310 nan 0.000 0.554 172 R N 1.101 121.625 120.500 0.038 0.000 2.096 172 R HA -0.148 4.192 4.340 0.001 0.000 0.240 172 R C 1.223 177.552 176.300 0.050 0.000 1.139 172 R CA 2.382 58.508 56.100 0.043 0.000 0.952 172 R CB -1.238 29.083 30.300 0.035 0.000 0.854 172 R HN 0.795 nan 8.270 nan 0.000 0.436 173 D N -0.075 120.352 120.400 0.045 0.000 2.178 173 D HA -0.174 4.466 4.640 0.001 0.000 0.201 173 D C 1.674 178.011 176.300 0.061 0.000 0.980 173 D CA 1.493 55.521 54.000 0.047 0.000 0.842 173 D CB -0.222 40.602 40.800 0.039 0.000 0.948 173 D HN 0.575 nan 8.370 nan 0.000 0.472 174 E N 0.466 120.704 120.200 0.062 0.000 2.072 174 E HA -0.171 4.179 4.350 0.001 0.000 0.191 174 E C 1.911 178.571 176.600 0.101 0.000 0.985 174 E CA 0.815 57.260 56.400 0.075 0.000 0.801 174 E CB 0.126 29.860 29.700 0.057 0.000 0.750 174 E HN 0.261 nan 8.360 nan 0.000 0.452 175 Q N 0.074 119.924 119.800 0.084 0.000 2.079 175 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 175 Q C 1.731 177.826 176.000 0.158 0.000 0.974 175 Q CA 1.444 57.310 55.803 0.106 0.000 0.840 175 Q CB 0.099 28.886 28.738 0.080 0.000 0.898 175 Q HN 0.290 nan 8.270 nan 0.000 0.430 176 D N 0.443 120.912 120.400 0.115 0.000 2.097 176 D HA -0.104 4.537 4.640 0.001 0.000 0.197 176 D C 1.764 178.124 176.300 0.099 0.000 0.984 176 D CA 1.324 55.383 54.000 0.099 0.000 0.826 176 D CB -0.230 40.609 40.800 0.064 0.000 0.973 176 D HN 0.241 nan 8.370 nan 0.000 0.460 177 A N 0.134 123.014 122.820 0.100 0.000 1.972 177 A HA -0.171 4.149 4.320 0.001 0.000 0.219 177 A C 2.080 179.723 177.584 0.097 0.000 1.169 177 A CA 0.986 53.072 52.037 0.081 0.000 0.635 177 A CB -0.907 18.140 19.000 0.077 0.000 0.810 177 A HN 0.286 nan 8.150 nan 0.000 0.446 178 F N 0.768 120.729 119.950 0.018 0.000 2.163 178 F HA 0.054 4.582 4.527 0.001 0.000 0.297 178 F C 2.475 178.283 175.800 0.014 0.000 1.094 178 F CA 1.122 59.133 58.000 0.018 0.000 1.290 178 F CB -0.383 38.630 39.000 0.022 0.000 1.017 178 F HN 0.235 nan 8.300 nan 0.000 0.483 179 A N -0.048 122.888 122.820 0.193 0.000 1.902 179 A HA -0.135 4.186 4.320 0.001 0.000 0.217 179 A C 2.238 179.792 177.584 -0.049 0.000 1.181 179 A CA 1.999 54.083 52.037 0.079 0.000 0.623 179 A CB -1.393 17.687 19.000 0.134 0.000 0.818 179 A HN 0.277 nan 8.150 nan 0.000 0.443 180 V N -0.289 119.605 119.914 -0.033 0.000 2.515 180 V HA -0.194 3.927 4.120 0.001 0.000 0.250 180 V C 2.954 178.990 176.094 -0.097 0.000 1.058 180 V CA 1.706 63.975 62.300 -0.051 0.000 1.064 180 V CB -1.091 30.718 31.823 -0.024 0.000 0.675 180 V HN 0.616 nan 8.190 nan 0.000 0.461 181 A N -0.542 122.187 122.820 -0.151 0.000 1.897 181 A HA -0.194 4.126 4.320 0.001 0.000 0.215 181 A C 2.556 179.998 177.584 -0.236 0.000 1.181 181 A CA 1.976 53.898 52.037 -0.192 0.000 0.620 181 A CB -0.730 18.131 19.000 -0.232 0.000 0.821 181 A HN 0.474 nan 8.150 nan 0.000 0.443 182 S N -0.918 114.576 115.700 -0.342 0.000 2.382 182 S HA -0.200 4.271 4.470 0.001 0.000 0.228 182 S C 2.167 176.687 174.600 -0.133 0.000 1.027 182 S CA 1.604 59.640 58.200 -0.274 0.000 0.991 182 S CB -0.378 62.632 63.200 -0.316 0.000 0.823 182 S HN 0.582 nan 8.310 nan 0.000 0.469 183 Q N 1.125 120.856 119.800 -0.115 0.000 2.046 183 Q HA -0.045 4.295 4.340 0.001 0.000 0.200 183 Q C 2.043 177.993 176.000 -0.084 0.000 0.975 183 Q CA 1.499 57.251 55.803 -0.085 0.000 0.836 183 Q CB -0.823 27.867 28.738 -0.080 0.000 0.896 183 Q HN 0.724 nan 8.270 nan 0.000 0.428 184 N N 0.598 119.244 118.700 -0.090 0.000 2.166 184 N HA -0.129 4.612 4.740 0.001 0.000 0.186 184 N C 1.759 177.218 175.510 -0.085 0.000 1.019 184 N CA 0.689 53.688 53.050 -0.086 0.000 0.856 184 N CB 0.008 38.449 38.487 -0.078 0.000 0.993 184 N HN 0.170 nan 8.380 nan 0.000 0.426 185 K N 0.681 121.029 120.400 -0.086 0.000 2.097 185 K HA -0.055 4.265 4.320 0.001 0.000 0.206 185 K C 2.085 178.661 176.600 -0.040 0.000 1.049 185 K CA 1.033 57.276 56.287 -0.072 0.000 0.933 185 K CB -0.015 32.438 32.500 -0.077 0.000 0.717 185 K HN 0.159 nan 8.250 nan 0.000 0.442 186 A N 1.270 124.088 122.820 -0.004 0.000 1.855 186 A HA -0.165 4.155 4.320 0.001 0.000 0.213 186 A C 2.029 179.649 177.584 0.060 0.000 1.195 186 A CA 1.155 53.255 52.037 0.106 0.000 0.610 186 A CB -0.423 18.635 19.000 0.096 0.000 0.837 186 A HN 0.286 nan 8.150 nan 0.000 0.444 187 E N 0.082 120.244 120.200 -0.063 0.000 2.130 187 E HA -0.220 4.130 4.350 0.001 0.000 0.196 187 E C 2.141 178.650 176.600 -0.152 0.000 0.998 187 E CA 1.200 57.489 56.400 -0.185 0.000 0.806 187 E CB -0.212 29.308 29.700 -0.300 0.000 0.738 187 E HN 0.526 nan 8.360 nan 0.000 0.459 188 A N 1.237 123.984 122.820 -0.123 0.000 1.858 188 A HA -0.105 4.216 4.320 0.001 0.000 0.216 188 A C 2.424 179.907 177.584 -0.168 0.000 1.190 188 A CA 2.005 53.967 52.037 -0.125 0.000 0.617 188 A CB -0.833 18.103 19.000 -0.107 0.000 0.827 188 A HN 0.396 nan 8.150 nan 0.000 0.443 189 A N -0.732 121.949 122.820 -0.231 0.000 1.883 189 A HA -0.253 4.067 4.320 0.001 0.000 0.217 189 A C 2.223 179.491 177.584 -0.527 0.000 1.186 189 A CA 2.060 53.804 52.037 -0.489 0.000 0.624 189 A CB -0.747 17.759 19.000 -0.824 0.000 0.822 189 A HN 0.690 nan 8.150 nan 0.000 0.444 190 Q N -0.234 119.412 119.800 -0.257 0.000 2.045 190 Q HA -0.255 4.085 4.340 0.001 0.000 0.206 190 Q C 2.078 178.052 176.000 -0.043 0.000 0.991 190 Q CA 2.297 58.112 55.803 0.020 0.000 0.851 190 Q CB -0.171 28.668 28.738 0.167 0.000 0.911 190 Q HN 0.637 nan 8.270 nan 0.000 0.418 191 K N -0.023 120.335 120.400 -0.071 0.000 2.057 191 K HA -0.128 4.192 4.320 0.001 0.000 0.207 191 K C 1.443 178.004 176.600 -0.066 0.000 1.049 191 K CA 1.369 57.625 56.287 -0.052 0.000 0.931 191 K CB -0.047 32.416 32.500 -0.063 0.000 0.714 191 K HN 0.336 nan 8.250 nan 0.000 0.440 192 D N -0.208 120.129 120.400 -0.105 0.000 2.378 192 D HA -0.010 4.631 4.640 0.001 0.000 0.227 192 D C 0.911 177.146 176.300 -0.109 0.000 1.012 192 D CA 0.780 54.718 54.000 -0.104 0.000 0.905 192 D CB -0.021 40.705 40.800 -0.123 0.000 0.895 192 D HN 0.444 nan 8.370 nan 0.000 0.532 193 G N 1.182 109.917 108.800 -0.109 0.000 2.160 193 G HA2 -0.393 3.568 3.960 0.001 0.000 0.251 193 G HA3 -0.393 3.568 3.960 0.001 0.000 0.251 193 G C 1.116 175.936 174.900 -0.135 0.000 1.008 193 G CA 0.068 45.116 45.100 -0.087 0.000 0.724 193 G HN 0.353 nan 8.290 nan 0.000 0.514 194 R N -1.201 119.135 120.500 -0.274 0.000 2.276 194 R HA 0.167 4.508 4.340 0.001 0.000 0.203 194 R C 1.368 177.495 176.300 -0.288 0.000 1.017 194 R CA 0.845 56.752 56.100 -0.322 0.000 1.010 194 R CB -0.133 29.903 30.300 -0.439 0.000 0.900 194 R HN 0.449 nan 8.270 nan 0.000 0.469 195 F N 0.258 120.181 119.950 -0.046 0.000 2.731 195 F HA 0.169 4.696 4.527 0.001 0.000 0.298 195 F C 2.088 177.828 175.800 -0.101 0.000 1.106 195 F CA -0.192 57.770 58.000 -0.064 0.000 1.329 195 F CB -0.123 38.858 39.000 -0.032 0.000 1.100 195 F HN -0.167 nan 8.300 nan 0.000 0.592 196 K N 0.819 121.253 120.400 0.056 0.000 2.057 196 K HA -0.193 4.127 4.320 0.001 0.000 0.207 196 K C 1.381 177.922 176.600 -0.099 0.000 1.049 196 K CA 2.001 58.285 56.287 -0.005 0.000 0.931 196 K CB -0.129 32.365 32.500 -0.010 0.000 0.714 196 K HN 0.034 nan 8.250 nan 0.000 0.440 197 D N 0.808 121.108 120.400 -0.168 0.000 2.106 197 D HA -0.227 4.414 4.640 0.001 0.000 0.191 197 D C 1.908 177.793 176.300 -0.692 0.000 0.997 197 D CA 1.928 55.717 54.000 -0.351 0.000 0.834 197 D CB -0.216 40.389 40.800 -0.325 0.000 0.956 197 D HN 0.580 nan 8.370 nan 0.000 0.448 198 E N 0.355 120.098 120.200 -0.761 0.000 2.112 198 E HA -0.089 4.261 4.350 0.001 0.000 0.190 198 E C 0.790 177.232 176.600 -0.264 0.000 0.979 198 E CA 0.248 56.189 56.400 -0.764 0.000 0.814 198 E CB -0.138 29.349 29.700 -0.354 0.000 0.762 198 E HN 0.242 nan 8.360 nan 0.000 0.460 199 I N 2.827 123.312 120.570 -0.141 0.000 2.517 199 I HA -0.010 4.161 4.170 0.001 0.000 0.285 199 I C -0.080 176.020 176.117 -0.028 0.000 1.106 199 I CA -0.329 60.944 61.300 -0.044 0.000 1.402 199 I CB 1.460 39.465 38.000 0.007 0.000 1.399 199 I HN -0.016 nan 8.210 nan 0.000 0.535 200 V N 9.874 129.791 119.914 0.005 0.000 2.432 200 V HA 0.373 4.493 4.120 0.001 0.000 0.275 200 V C -2.067 174.072 176.094 0.076 0.000 1.043 200 V CA -1.903 60.417 62.300 0.032 0.000 0.925 200 V CB 1.273 33.120 31.823 0.039 0.000 0.985 200 V HN 0.532 nan 8.190 nan 0.000 0.466 201 P HA 0.144 nan 4.420 nan 0.000 0.266 201 P C -1.194 176.204 177.300 0.164 0.000 1.195 201 P CA 0.224 63.391 63.100 0.111 0.000 0.768 201 P CB 0.209 31.946 31.700 0.062 0.000 0.838 202 F N 3.554 123.549 119.950 0.074 0.000 2.443 202 F HA 0.445 4.972 4.527 0.001 0.000 0.335 202 F C -0.401 175.450 175.800 0.085 0.000 1.104 202 F CA -0.987 57.052 58.000 0.065 0.000 1.013 202 F CB 0.847 39.892 39.000 0.075 0.000 1.136 202 F HN 0.097 nan 8.300 nan 0.000 0.470 203 I N 7.389 127.554 120.570 -0.675 0.000 2.291 203 I HA 0.170 4.340 4.170 0.001 0.000 0.290 203 I C -0.481 175.321 176.117 -0.525 0.000 1.050 203 I CA -0.621 60.417 61.300 -0.436 0.000 1.245 203 I CB 0.849 38.654 38.000 -0.325 0.000 1.405 203 I HN 0.235 nan 8.210 nan 0.000 0.478 204 V N 7.742 127.631 119.914 -0.041 0.000 2.381 204 V HA 0.086 4.206 4.120 0.001 0.000 0.257 204 V C 0.947 177.058 176.094 0.029 0.000 1.057 204 V CA -0.645 61.741 62.300 0.144 0.000 1.013 204 V CB -0.403 31.576 31.823 0.260 0.000 1.069 204 V HN 0.590 nan 8.190 nan 0.000 0.484 205 K N 3.623 124.020 120.400 -0.004 0.000 2.295 205 K HA 0.533 4.854 4.320 0.001 0.000 0.270 205 K C 0.541 177.154 176.600 0.021 0.000 1.011 205 K CA 0.152 56.433 56.287 -0.010 0.000 0.953 205 K CB 1.377 33.864 32.500 -0.021 0.000 0.956 205 K HN 0.812 nan 8.250 nan 0.000 0.477 206 G N 0.733 109.539 108.800 0.010 0.000 2.870 206 G HA2 0.235 4.196 3.960 0.001 0.000 0.299 206 G HA3 0.235 4.196 3.960 0.001 0.000 0.299 206 G C 0.240 175.145 174.900 0.007 0.000 1.324 206 G CA -0.578 44.530 45.100 0.014 0.000 0.808 206 G HN 0.444 nan 8.290 nan 0.000 0.535 207 R N -0.208 120.296 120.500 0.007 0.000 2.062 207 R HA 0.155 4.496 4.340 0.001 0.000 0.218 207 R C 0.577 176.878 176.300 0.001 0.000 1.161 207 R CA 0.666 56.769 56.100 0.004 0.000 0.994 207 R CB -0.699 29.603 30.300 0.004 0.000 0.888 207 R HN 0.332 nan 8.270 nan 0.000 0.442 208 K N 0.969 121.369 120.400 0.001 0.000 2.969 208 K HA 0.401 4.721 4.320 0.001 0.000 0.222 208 K C -0.503 176.096 176.600 -0.002 0.000 1.172 208 K CA 0.241 56.527 56.287 -0.001 0.000 1.192 208 K CB 1.001 33.499 32.500 -0.002 0.000 1.111 208 K HN 0.562 nan 8.250 nan 0.000 0.457 209 G N 0.693 109.492 108.800 -0.002 0.000 2.435 209 G HA2 -0.089 3.872 3.960 0.001 0.000 0.603 209 G HA3 -0.089 3.872 3.960 0.001 0.000 0.603 209 G C -1.708 173.190 174.900 -0.004 0.000 1.496 209 G CA -1.236 43.862 45.100 -0.004 0.000 0.896 209 G HN 0.096 nan 8.290 nan 0.000 0.657 210 D N -0.057 120.337 120.400 -0.010 0.000 2.341 210 D HA 0.609 5.249 4.640 0.001 0.000 0.245 210 D C 0.617 176.913 176.300 -0.006 0.000 1.106 210 D CA 0.468 54.459 54.000 -0.014 0.000 0.905 210 D CB 1.322 42.103 40.800 -0.031 0.000 1.202 210 D HN 0.487 nan 8.370 nan 0.000 0.426 211 I N 0.810 121.383 120.570 0.005 0.000 2.499 211 I HA 0.166 4.336 4.170 0.001 0.000 0.288 211 I C -0.184 175.951 176.117 0.031 0.000 1.048 211 I CA -0.589 60.721 61.300 0.017 0.000 1.062 211 I CB 2.154 40.170 38.000 0.025 0.000 1.238 211 I HN 0.031 nan 8.210 nan 0.000 0.426 212 T N 5.480 120.050 114.554 0.026 0.000 2.767 212 T HA 0.450 4.801 4.350 0.001 0.000 0.288 212 T C -0.201 174.544 174.700 0.074 0.000 0.963 212 T CA -0.427 61.699 62.100 0.044 0.000 1.019 212 T CB 1.301 70.181 68.868 0.021 0.000 0.923 212 T HN 0.188 nan 8.240 nan 0.000 0.468 213 V N 4.544 124.544 119.914 0.145 0.000 2.357 213 V HA 0.379 4.500 4.120 0.001 0.000 0.284 213 V C 0.076 176.271 176.094 0.168 0.000 1.018 213 V CA -0.714 61.673 62.300 0.145 0.000 0.841 213 V CB 1.385 33.317 31.823 0.181 0.000 0.991 213 V HN 1.036 nan 8.190 nan 0.000 0.437 214 D N 2.600 123.063 120.400 0.104 0.000 2.538 214 D HA 0.390 5.030 4.640 0.001 0.000 0.241 214 D C 0.058 176.406 176.300 0.080 0.000 1.297 214 D CA 0.208 54.265 54.000 0.094 0.000 0.804 214 D CB 0.958 41.799 40.800 0.069 0.000 1.122 214 D HN 0.557 nan 8.370 nan 0.000 0.519 215 A N -0.006 122.856 122.820 0.071 0.000 2.454 215 A HA 0.523 4.843 4.320 0.001 0.000 0.302 215 A C -1.063 176.553 177.584 0.052 0.000 1.079 215 A CA -0.764 51.315 52.037 0.071 0.000 0.731 215 A CB 1.334 20.378 19.000 0.073 0.000 1.299 215 A HN -0.020 nan 8.150 nan 0.000 0.413 216 D N 1.878 122.307 120.400 0.049 0.000 2.338 216 D HA 0.135 4.775 4.640 0.001 0.000 0.255 216 D C 0.821 177.161 176.300 0.068 0.000 1.237 216 D CA 0.303 54.321 54.000 0.029 0.000 0.883 216 D CB 0.995 41.770 40.800 -0.042 0.000 1.087 216 D HN 0.736 nan 8.370 nan 0.000 0.485 217 E N 1.510 121.742 120.200 0.054 0.000 2.489 217 E HA -0.149 4.201 4.350 0.001 0.000 0.193 217 E C 0.985 177.664 176.600 0.132 0.000 1.057 217 E CA 0.171 56.605 56.400 0.057 0.000 0.866 217 E CB 0.022 29.716 29.700 -0.011 0.000 0.916 217 E HN 0.426 nan 8.360 nan 0.000 0.500 218 Y N 1.550 121.855 120.300 0.008 0.000 2.510 218 Y HA 0.291 4.841 4.550 0.001 0.000 0.273 218 Y C 0.456 176.379 175.900 0.039 0.000 1.119 218 Y CA -0.985 57.127 58.100 0.020 0.000 1.286 218 Y CB 0.397 38.867 38.460 0.016 0.000 1.061 218 Y HN -0.109 nan 8.280 nan 0.000 0.542 219 I N 4.428 124.995 120.570 -0.004 0.000 2.668 219 I HA -0.007 4.163 4.170 0.001 0.000 0.285 219 I C 0.219 176.342 176.117 0.011 0.000 1.168 219 I CA 0.340 61.618 61.300 -0.037 0.000 1.424 219 I CB 0.294 38.319 38.000 0.042 0.000 1.377 219 I HN 0.099 nan 8.210 nan 0.000 0.560 220 R N 4.863 125.331 120.500 -0.053 0.000 2.346 220 R HA 0.477 4.817 4.340 0.001 0.000 0.311 220 R C -0.950 175.415 176.300 0.109 0.000 0.983 220 R CA -0.921 55.199 56.100 0.033 0.000 0.880 220 R CB 0.848 31.109 30.300 -0.065 0.000 1.100 220 R HN 0.451 nan 8.270 nan 0.000 0.453 221 H N 1.148 120.188 119.070 -0.050 0.000 2.652 221 H HA 0.243 4.800 4.556 0.001 0.000 0.349 221 H C 1.182 176.489 175.328 -0.034 0.000 1.099 221 H CA 0.715 56.743 56.048 -0.033 0.000 1.417 221 H CB 1.226 30.974 29.762 -0.023 0.000 1.457 221 H HN 0.993 nan 8.280 nan 0.000 0.568 222 G N 1.293 110.122 108.800 0.048 0.000 2.249 222 G HA2 -0.188 3.772 3.960 0.001 0.000 0.273 222 G HA3 -0.188 3.772 3.960 0.001 0.000 0.273 222 G C 0.376 175.278 174.900 0.004 0.000 1.036 222 G CA 0.146 45.259 45.100 0.021 0.000 0.824 222 G HN 0.901 nan 8.290 nan 0.000 0.504 223 A N 0.223 123.036 122.820 -0.011 0.000 2.488 223 A HA 0.692 5.012 4.320 0.001 0.000 0.249 223 A C 0.936 178.509 177.584 -0.019 0.000 1.083 223 A CA 1.212 53.237 52.037 -0.019 0.000 0.768 223 A CB 0.305 19.283 19.000 -0.036 0.000 1.017 223 A HN 1.915 nan 8.150 nan 0.000 0.496 224 T N 0.273 114.820 114.554 -0.012 0.000 2.916 224 T HA 0.477 4.827 4.350 0.001 0.000 0.292 224 T C 0.687 175.386 174.700 -0.003 0.000 1.055 224 T CA -0.645 61.451 62.100 -0.008 0.000 1.009 224 T CB 1.015 69.880 68.868 -0.004 0.000 1.118 224 T HN 0.374 nan 8.240 nan 0.000 0.497 225 L N 0.904 122.127 121.223 0.001 0.000 2.083 225 L HA 0.044 4.385 4.340 0.001 0.000 0.209 225 L C 2.050 178.926 176.870 0.009 0.000 1.083 225 L CA 1.905 56.749 54.840 0.008 0.000 0.752 225 L CB -0.798 41.267 42.059 0.010 0.000 0.899 225 L HN 0.766 nan 8.230 nan 0.000 0.433 226 D N -1.170 119.234 120.400 0.006 0.000 2.117 226 D HA -0.170 4.470 4.640 0.001 0.000 0.197 226 D C 2.366 178.669 176.300 0.005 0.000 0.987 226 D CA 1.594 55.598 54.000 0.006 0.000 0.829 226 D CB -0.066 40.737 40.800 0.004 0.000 0.961 226 D HN 0.507 nan 8.370 nan 0.000 0.460 227 S N -0.084 115.618 115.700 0.003 0.000 2.402 227 S HA -0.160 4.310 4.470 0.001 0.000 0.229 227 S C 1.998 176.600 174.600 0.005 0.000 1.021 227 S CA 0.754 58.955 58.200 0.002 0.000 0.974 227 S CB -0.169 63.030 63.200 -0.002 0.000 0.800 227 S HN 0.016 nan 8.310 nan 0.000 0.484 228 M N 2.312 121.917 119.600 0.008 0.000 2.117 228 M HA 0.226 4.707 4.480 0.001 0.000 0.262 228 M C 2.212 178.523 176.300 0.019 0.000 1.065 228 M CA 1.512 56.821 55.300 0.016 0.000 1.114 228 M CB -0.880 31.734 32.600 0.023 0.000 1.361 228 M HN 0.483 nan 8.290 nan 0.000 0.408 229 A N -1.147 121.683 122.820 0.016 0.000 2.119 229 A HA -0.085 4.236 4.320 0.001 0.000 0.216 229 A C 2.040 179.631 177.584 0.011 0.000 1.152 229 A CA 1.100 53.147 52.037 0.016 0.000 0.708 229 A CB -0.565 18.444 19.000 0.015 0.000 0.805 229 A HN 0.518 nan 8.150 nan 0.000 0.460 230 K N -0.414 119.991 120.400 0.008 0.000 2.296 230 K HA 0.132 4.453 4.320 0.001 0.000 0.200 230 K C -0.009 176.592 176.600 0.001 0.000 1.048 230 K CA 0.097 56.386 56.287 0.004 0.000 0.966 230 K CB -0.207 32.295 32.500 0.002 0.000 0.754 230 K HN 0.455 nan 8.250 nan 0.000 0.466 231 L N 1.406 122.630 121.223 0.002 0.000 2.452 231 L HA 0.150 4.491 4.340 0.001 0.000 0.267 231 L C 0.386 177.250 176.870 -0.009 0.000 1.188 231 L CA -0.476 54.362 54.840 -0.004 0.000 0.821 231 L CB 0.347 42.405 42.059 -0.001 0.000 1.102 231 L HN -0.055 nan 8.230 nan 0.000 0.470 232 R N 1.572 122.059 120.500 -0.022 0.000 2.459 232 R HA 0.308 4.649 4.340 0.001 0.000 0.281 232 R C -2.285 173.985 176.300 -0.049 0.000 1.050 232 R CA -1.384 54.698 56.100 -0.031 0.000 1.055 232 R CB 0.499 30.777 30.300 -0.036 0.000 1.045 232 R HN 0.328 nan 8.270 nan 0.000 0.495 233 P HA -0.008 nan 4.420 nan 0.000 0.265 233 P C -0.662 176.553 177.300 -0.142 0.000 1.193 233 P CA 0.303 63.370 63.100 -0.056 0.000 0.765 233 P CB 1.033 32.721 31.700 -0.020 0.000 0.823 234 A N 1.513 124.167 122.820 -0.278 0.000 2.303 234 A HA 0.271 4.592 4.320 0.001 0.000 0.217 234 A C 0.476 177.474 177.584 -0.977 0.000 1.205 234 A CA 0.621 52.275 52.037 -0.638 0.000 0.875 234 A CB -0.522 17.967 19.000 -0.852 0.000 0.910 234 A HN 0.494 nan 8.150 nan 0.000 0.501 235 F N -1.233 118.681 119.950 -0.061 0.000 1.881 235 F HA 0.249 4.776 4.527 0.001 0.000 0.233 235 F C 0.205 175.969 175.800 -0.060 0.000 1.186 235 F CA -0.527 57.427 58.000 -0.076 0.000 1.298 235 F CB -0.268 38.665 39.000 -0.111 0.000 1.756 235 F HN 0.033 nan 8.300 nan 0.000 0.431 236 D N 1.338 121.822 120.400 0.140 0.000 2.317 236 D HA 0.162 4.803 4.640 0.001 0.000 0.252 236 D C 0.637 176.950 176.300 0.022 0.000 1.174 236 D CA 0.175 54.202 54.000 0.045 0.000 0.866 236 D CB 1.373 42.179 40.800 0.010 0.000 1.127 236 D HN -0.131 nan 8.370 nan 0.000 0.467 237 K N 2.002 122.409 120.400 0.011 0.000 2.504 237 K HA -0.018 4.302 4.320 0.001 0.000 0.195 237 K C 0.325 176.924 176.600 -0.001 0.000 1.036 237 K CA 0.552 56.839 56.287 0.000 0.000 0.984 237 K CB 0.034 32.536 32.500 0.003 0.000 0.788 237 K HN 0.686 nan 8.250 nan 0.000 0.488 238 E N -1.634 118.568 120.200 0.002 0.000 3.306 238 E HA 0.281 4.631 4.350 0.001 0.000 0.197 238 E C 0.493 177.096 176.600 0.004 0.000 0.980 238 E CA -0.495 55.906 56.400 0.002 0.000 1.259 238 E CB 0.499 30.200 29.700 0.002 0.000 1.112 238 E HN 0.044 nan 8.360 nan 0.000 0.458 239 G N 0.098 108.903 108.800 0.009 0.000 2.606 239 G HA2 0.259 4.220 3.960 0.001 0.000 0.262 239 G HA3 0.259 4.220 3.960 0.001 0.000 0.262 239 G C 0.301 175.215 174.900 0.023 0.000 1.394 239 G CA 0.199 45.308 45.100 0.015 0.000 1.044 239 G HN 0.088 nan 8.290 nan 0.000 0.553 240 T N -1.861 112.714 114.554 0.035 0.000 2.986 240 T HA 0.206 4.557 4.350 0.001 0.000 0.264 240 T C 0.233 174.975 174.700 0.071 0.000 0.964 240 T CA -0.004 62.121 62.100 0.043 0.000 0.895 240 T CB 0.089 68.979 68.868 0.036 0.000 1.163 240 T HN 0.188 nan 8.240 nan 0.000 0.517 241 V N 4.081 124.057 119.914 0.103 0.000 2.455 241 V HA 0.510 4.630 4.120 0.001 0.000 0.273 241 V C 0.802 176.983 176.094 0.146 0.000 1.045 241 V CA -0.183 62.227 62.300 0.184 0.000 0.976 241 V CB 0.734 32.721 31.823 0.273 0.000 0.993 241 V HN 0.665 nan 8.190 nan 0.000 0.475 242 T N 1.885 116.515 114.554 0.127 0.000 2.883 242 T HA 0.672 5.022 4.350 0.001 0.000 0.284 242 T C 1.083 175.826 174.700 0.072 0.000 1.041 242 T CA -0.090 62.033 62.100 0.038 0.000 1.007 242 T CB 1.958 70.843 68.868 0.030 0.000 1.220 242 T HN 0.590 nan 8.240 nan 0.000 0.552 243 A N -0.038 122.785 122.820 0.005 0.000 2.067 243 A HA 0.248 4.568 4.320 0.001 0.000 0.219 243 A C 2.217 179.844 177.584 0.072 0.000 1.158 243 A CA 1.576 53.639 52.037 0.043 0.000 0.661 243 A CB -1.486 17.520 19.000 0.010 0.000 0.801 243 A HN 1.082 nan 8.150 nan 0.000 0.452 244 G N 0.819 109.653 108.800 0.057 0.000 2.408 244 G HA2 -0.167 3.794 3.960 0.001 0.000 0.215 244 G HA3 -0.167 3.794 3.960 0.001 0.000 0.215 244 G C 1.051 176.000 174.900 0.082 0.000 1.156 244 G CA 1.016 46.148 45.100 0.053 0.000 0.793 244 G HN 0.764 nan 8.290 nan 0.000 0.535 245 N N 0.057 118.828 118.700 0.119 0.000 2.214 245 N HA 0.471 5.212 4.740 0.001 0.000 0.214 245 N C 0.262 175.890 175.510 0.197 0.000 1.132 245 N CA 0.232 53.378 53.050 0.159 0.000 0.856 245 N CB 0.503 39.087 38.487 0.161 0.000 1.020 245 N HN 0.296 nan 8.380 nan 0.000 0.509 246 A N -0.614 122.313 122.820 0.178 0.000 2.330 246 A HA 0.711 5.032 4.320 0.001 0.000 0.329 246 A C 0.080 177.662 177.584 -0.003 0.000 1.135 246 A CA -0.679 51.398 52.037 0.068 0.000 0.817 246 A CB 1.205 20.348 19.000 0.238 0.000 1.269 246 A HN 0.202 nan 8.150 nan 0.000 0.469 247 S N -0.271 115.334 115.700 -0.158 0.000 2.634 247 S HA 0.602 5.072 4.470 0.001 0.000 0.261 247 S C 0.745 175.367 174.600 0.036 0.000 1.271 247 S CA 0.227 58.420 58.200 -0.012 0.000 0.985 247 S CB 0.599 63.732 63.200 -0.112 0.000 0.968 247 S HN 1.369 nan 8.310 nan 0.000 0.568 248 G N -0.057 108.762 108.800 0.032 0.000 2.702 248 G HA2 0.591 4.552 3.960 0.001 0.000 0.254 248 G HA3 0.591 4.552 3.960 0.001 0.000 0.254 248 G C -1.318 173.449 174.900 -0.220 0.000 1.380 248 G CA -0.881 44.135 45.100 -0.141 0.000 1.042 248 G HN 0.703 nan 8.290 nan 0.000 0.557 249 L N 0.904 121.924 121.223 -0.339 0.000 2.280 249 L HA 0.450 4.790 4.340 0.001 0.000 0.287 249 L C -0.523 176.177 176.870 -0.283 0.000 1.023 249 L CA -0.539 54.070 54.840 -0.384 0.000 0.819 249 L CB 1.330 42.887 42.059 -0.836 0.000 1.212 249 L HN 0.459 nan 8.230 nan 0.000 0.420 250 N N 1.150 119.745 118.700 -0.175 0.000 2.831 250 N HA 0.572 5.312 4.740 0.001 0.000 0.276 250 N C -1.751 173.758 175.510 -0.001 0.000 1.416 250 N CA -0.956 52.036 53.050 -0.098 0.000 0.799 250 N CB 1.739 40.122 38.487 -0.172 0.000 1.554 250 N HN 0.378 nan 8.380 nan 0.000 0.541 251 D N -0.650 119.790 120.400 0.067 0.000 2.646 251 D HA 0.723 5.364 4.640 0.001 0.000 0.245 251 D C -0.211 176.129 176.300 0.066 0.000 1.099 251 D CA -0.352 53.698 54.000 0.085 0.000 0.849 251 D CB 1.902 42.827 40.800 0.208 0.000 1.448 251 D HN 0.660 nan 8.370 nan 0.000 0.489 252 G N -0.598 108.141 108.800 -0.102 0.000 2.320 252 G HA2 0.660 4.621 3.960 0.001 0.000 0.296 252 G HA3 0.660 4.621 3.960 0.001 0.000 0.296 252 G C -1.957 172.820 174.900 -0.206 0.000 1.306 252 G CA -0.171 44.812 45.100 -0.195 0.000 0.836 252 G HN 0.653 nan 8.290 nan 0.000 0.517 253 A N -1.474 121.228 122.820 -0.195 0.000 2.594 253 A HA 1.146 5.466 4.320 0.001 0.000 0.291 253 A C -0.426 177.102 177.584 -0.094 0.000 1.105 253 A CA 0.272 52.220 52.037 -0.148 0.000 0.694 253 A CB 1.466 20.358 19.000 -0.180 0.000 1.291 253 A HN 2.637 nan 8.150 nan 0.000 0.410 254 A N -0.578 122.201 122.820 -0.068 0.000 2.594 254 A HA 0.997 5.317 4.320 0.001 0.000 0.296 254 A C -0.632 176.933 177.584 -0.031 0.000 1.061 254 A CA 0.147 52.164 52.037 -0.033 0.000 0.689 254 A CB 0.956 19.946 19.000 -0.016 0.000 1.280 254 A HN 2.696 nan 8.150 nan 0.000 0.406 255 A N -0.090 122.725 122.820 -0.008 0.000 2.606 255 A HA 1.032 5.353 4.320 0.001 0.000 0.293 255 A C -0.529 177.058 177.584 0.004 0.000 1.082 255 A CA 0.020 52.047 52.037 -0.018 0.000 0.685 255 A CB 1.222 20.209 19.000 -0.022 0.000 1.284 255 A HN 2.645 nan 8.150 nan 0.000 0.408 256 A N 0.214 123.025 122.820 -0.015 0.000 2.435 256 A HA 0.753 5.074 4.320 0.001 0.000 0.304 256 A C -1.368 176.204 177.584 -0.019 0.000 1.064 256 A CA -0.448 51.584 52.037 -0.008 0.000 0.727 256 A CB 1.326 20.315 19.000 -0.019 0.000 1.284 256 A HN 1.758 nan 8.150 nan 0.000 0.415 257 L N 2.346 123.563 121.223 -0.010 0.000 2.272 257 L HA 0.675 5.015 4.340 0.001 0.000 0.289 257 L C -1.160 175.700 176.870 -0.016 0.000 1.032 257 L CA -0.214 54.618 54.840 -0.013 0.000 0.810 257 L CB 0.583 42.641 42.059 -0.001 0.000 1.205 257 L HN 0.634 nan 8.230 nan 0.000 0.422 258 L N 6.386 127.597 121.223 -0.019 0.000 2.330 258 L HA 0.765 5.106 4.340 0.001 0.000 0.271 258 L C -0.010 176.856 176.870 -0.008 0.000 1.013 258 L CA -0.588 54.242 54.840 -0.016 0.000 0.816 258 L CB 1.739 43.784 42.059 -0.023 0.000 1.287 258 L HN 0.772 nan 8.230 nan 0.000 0.435 259 M N -0.285 119.313 119.600 -0.003 0.000 3.084 259 M HA 0.492 4.972 4.480 0.001 0.000 0.273 259 M C -0.880 175.423 176.300 0.006 0.000 1.242 259 M CA -0.798 54.503 55.300 0.003 0.000 0.819 259 M CB 2.004 34.606 32.600 0.003 0.000 1.625 259 M HN 0.468 nan 8.290 nan 0.000 0.493 260 S N -0.338 115.367 115.700 0.009 0.000 2.592 260 S HA 0.182 4.653 4.470 0.001 0.000 0.271 260 S C 0.690 175.296 174.600 0.010 0.000 1.326 260 S CA 0.396 58.602 58.200 0.011 0.000 1.024 260 S CB 1.412 64.620 63.200 0.012 0.000 0.921 260 S HN 0.963 nan 8.310 nan 0.000 0.527 261 E N 2.330 122.537 120.200 0.012 0.000 2.070 261 E HA -0.234 4.116 4.350 0.001 0.000 0.197 261 E C 2.110 178.717 176.600 0.011 0.000 1.004 261 E CA 1.620 58.028 56.400 0.012 0.000 0.805 261 E CB -0.693 29.016 29.700 0.016 0.000 0.744 261 E HN 0.883 nan 8.360 nan 0.000 0.451 262 A N 0.629 123.456 122.820 0.012 0.000 1.902 262 A HA -0.255 4.065 4.320 0.001 0.000 0.217 262 A C 2.068 179.658 177.584 0.009 0.000 1.181 262 A CA 1.879 53.922 52.037 0.011 0.000 0.623 262 A CB -0.678 18.329 19.000 0.011 0.000 0.818 262 A HN 0.430 nan 8.150 nan 0.000 0.443 263 E N 0.131 120.337 120.200 0.009 0.000 2.077 263 E HA -0.075 4.275 4.350 0.001 0.000 0.193 263 E C 2.014 178.619 176.600 0.008 0.000 0.989 263 E CA 1.553 57.958 56.400 0.008 0.000 0.800 263 E CB -0.403 29.302 29.700 0.008 0.000 0.746 263 E HN 0.482 nan 8.360 nan 0.000 0.452 264 A N 0.073 122.897 122.820 0.007 0.000 1.902 264 A HA -0.195 4.125 4.320 0.001 0.000 0.217 264 A C 2.424 180.012 177.584 0.007 0.000 1.181 264 A CA 1.977 54.018 52.037 0.006 0.000 0.623 264 A CB -1.075 17.928 19.000 0.004 0.000 0.818 264 A HN 0.349 nan 8.150 nan 0.000 0.443 265 S N -0.836 114.868 115.700 0.007 0.000 2.402 265 S HA -0.150 4.320 4.470 0.001 0.000 0.229 265 S C 2.126 176.730 174.600 0.008 0.000 1.021 265 S CA 1.273 59.478 58.200 0.008 0.000 0.974 265 S CB -0.358 62.847 63.200 0.008 0.000 0.800 265 S HN 0.597 nan 8.310 nan 0.000 0.484 266 R N 0.124 120.628 120.500 0.008 0.000 2.120 266 R HA 0.090 4.430 4.340 0.001 0.000 0.234 266 R C 2.100 178.404 176.300 0.008 0.000 1.123 266 R CA 1.329 57.433 56.100 0.008 0.000 0.975 266 R CB -0.092 30.213 30.300 0.008 0.000 0.866 266 R HN 0.378 nan 8.270 nan 0.000 0.446 267 R N -0.935 119.570 120.500 0.008 0.000 2.334 267 R HA 0.149 4.489 4.340 0.001 0.000 0.216 267 R C 0.855 177.160 176.300 0.008 0.000 0.905 267 R CA 0.494 56.599 56.100 0.008 0.000 1.064 267 R CB 0.858 31.163 30.300 0.008 0.000 1.046 267 R HN 0.304 nan 8.270 nan 0.000 0.508 268 G N 1.688 110.493 108.800 0.008 0.000 2.153 268 G HA2 -0.292 3.668 3.960 0.001 0.000 0.252 268 G HA3 -0.292 3.668 3.960 0.001 0.000 0.252 268 G C 0.175 175.080 174.900 0.009 0.000 0.994 268 G CA -0.051 45.054 45.100 0.008 0.000 0.698 268 G HN 0.261 nan 8.290 nan 0.000 0.521 269 I N 0.804 121.379 120.570 0.008 0.000 2.529 269 I HA 0.201 4.372 4.170 0.001 0.000 0.284 269 I C 0.288 176.408 176.117 0.004 0.000 1.082 269 I CA -0.259 61.045 61.300 0.007 0.000 1.406 269 I CB 0.992 38.995 38.000 0.006 0.000 1.405 269 I HN 0.000 nan 8.210 nan 0.000 0.548 270 Q N 7.237 127.039 119.800 0.003 0.000 2.465 270 Q HA 0.382 4.722 4.340 0.001 0.000 0.237 270 Q C -2.277 173.715 176.000 -0.013 0.000 1.051 270 Q CA -1.924 53.878 55.803 -0.002 0.000 0.874 270 Q CB 0.608 29.347 28.738 0.002 0.000 1.207 270 Q HN 0.326 nan 8.270 nan 0.000 0.508 271 P HA 0.080 nan 4.420 nan 0.000 0.272 271 P C 0.576 177.842 177.300 -0.057 0.000 1.223 271 P CA -0.546 62.535 63.100 -0.032 0.000 0.784 271 P CB 0.860 32.549 31.700 -0.019 0.000 0.923 272 L N 0.287 121.451 121.223 -0.098 0.000 2.291 272 L HA 0.247 4.587 4.340 0.001 0.000 0.214 272 L C 1.291 178.104 176.870 -0.095 0.000 1.120 272 L CA 1.344 56.092 54.840 -0.153 0.000 0.799 272 L CB -1.367 40.530 42.059 -0.270 0.000 0.925 272 L HN 0.692 nan 8.230 nan 0.000 0.446 273 G N -1.458 107.310 108.800 -0.053 0.000 2.368 273 G HA2 0.354 4.315 3.960 0.001 0.000 0.293 273 G HA3 0.354 4.315 3.960 0.001 0.000 0.293 273 G C -1.421 173.483 174.900 0.007 0.000 1.467 273 G CA -0.913 44.179 45.100 -0.012 0.000 0.804 273 G HN -0.065 nan 8.290 nan 0.000 0.535 274 R N 0.441 120.963 120.500 0.036 0.000 2.393 274 R HA 0.610 4.950 4.340 0.001 0.000 0.310 274 R C -0.303 176.028 176.300 0.052 0.000 0.968 274 R CA -0.815 55.310 56.100 0.042 0.000 0.867 274 R CB 0.855 31.188 30.300 0.054 0.000 1.124 274 R HN 0.421 nan 8.270 nan 0.000 0.450 275 I N 6.410 127.002 120.570 0.037 0.000 2.436 275 I HA -0.017 4.154 4.170 0.001 0.000 0.289 275 I C 1.536 177.669 176.117 0.026 0.000 1.083 275 I CA -0.225 61.099 61.300 0.039 0.000 1.372 275 I CB 1.463 39.486 38.000 0.038 0.000 1.408 275 I HN 0.638 nan 8.210 nan 0.000 0.516 276 V N 2.884 122.788 119.914 -0.018 0.000 2.795 276 V HA 0.190 4.311 4.120 0.001 0.000 0.243 276 V C 0.699 176.706 176.094 -0.145 0.000 1.069 276 V CA 1.014 63.247 62.300 -0.111 0.000 1.089 276 V CB 0.248 31.920 31.823 -0.252 0.000 0.756 276 V HN 0.777 nan 8.190 nan 0.000 0.471 277 S N -0.431 115.201 115.700 -0.113 0.000 2.587 277 S HA 0.659 5.129 4.470 0.001 0.000 0.269 277 S C -1.427 173.225 174.600 0.087 0.000 1.154 277 S CA -0.288 57.863 58.200 -0.081 0.000 0.824 277 S CB 1.686 64.741 63.200 -0.242 0.000 1.118 277 S HN 1.361 nan 8.310 nan 0.000 0.462 278 W N 0.367 121.628 121.300 -0.066 0.000 3.137 278 W HA 0.838 5.499 4.660 0.001 0.000 0.324 278 W C -1.757 174.751 176.519 -0.018 0.000 1.253 278 W CA -0.888 56.439 57.345 -0.030 0.000 1.183 278 W CB 1.063 30.515 29.460 -0.014 0.000 1.424 278 W HN 1.418 nan 8.180 nan 0.000 0.566 279 A N 1.355 124.137 122.820 -0.064 0.000 2.574 279 A HA 0.667 4.988 4.320 0.001 0.000 0.297 279 A C -1.590 176.056 177.584 0.103 0.000 1.062 279 A CA -0.474 51.372 52.037 -0.318 0.000 0.686 279 A CB 1.815 20.677 19.000 -0.229 0.000 1.285 279 A HN 0.712 nan 8.150 nan 0.000 0.403 280 T N 0.589 115.188 114.554 0.075 0.000 2.861 280 T HA 0.688 5.038 4.350 0.001 0.000 0.287 280 T C -1.326 173.422 174.700 0.079 0.000 1.003 280 T CA -0.279 61.934 62.100 0.189 0.000 0.977 280 T CB 0.993 70.064 68.868 0.339 0.000 0.996 280 T HN 1.199 nan 8.240 nan 0.000 0.448 281 V N 2.622 122.582 119.914 0.076 0.000 3.049 281 V HA 0.844 4.965 4.120 0.001 0.000 0.309 281 V C 0.575 176.702 176.094 0.055 0.000 1.148 281 V CA -0.983 61.344 62.300 0.045 0.000 0.990 281 V CB 2.261 34.099 31.823 0.025 0.000 1.039 281 V HN 1.068 nan 8.190 nan 0.000 0.430 282 G N 0.706 109.531 108.800 0.041 0.000 2.400 282 G HA2 0.785 4.745 3.960 0.001 0.000 0.333 282 G HA3 0.785 4.745 3.960 0.001 0.000 0.333 282 G C -0.672 174.245 174.900 0.030 0.000 1.143 282 G CA -0.258 44.865 45.100 0.039 0.000 0.914 282 G HN 1.229 nan 8.290 nan 0.000 0.480 283 V N -1.442 118.493 119.914 0.034 0.000 3.105 283 V HA 0.661 4.781 4.120 0.001 0.000 0.311 283 V C -0.737 175.371 176.094 0.023 0.000 1.287 283 V CA -1.244 61.073 62.300 0.029 0.000 1.066 283 V CB 1.673 33.522 31.823 0.044 0.000 1.105 283 V HN 0.562 nan 8.190 nan 0.000 0.462 284 D N 1.301 121.714 120.400 0.022 0.000 2.417 284 D HA 0.323 4.964 4.640 0.001 0.000 0.250 284 D C -1.686 174.646 176.300 0.054 0.000 1.166 284 D CA -1.583 52.431 54.000 0.023 0.000 0.881 284 D CB 1.777 42.587 40.800 0.017 0.000 1.164 284 D HN 0.353 nan 8.370 nan 0.000 0.467 285 P HA -0.156 nan 4.420 nan 0.000 0.215 285 P C 0.977 178.366 177.300 0.148 0.000 1.153 285 P CA 1.467 64.666 63.100 0.166 0.000 0.853 285 P CB 0.162 32.034 31.700 0.286 0.000 0.788 286 K N -0.401 120.038 120.400 0.065 0.000 2.218 286 K HA -0.083 4.237 4.320 0.001 0.000 0.205 286 K C 0.975 177.573 176.600 -0.004 0.000 1.046 286 K CA 1.533 57.794 56.287 -0.043 0.000 0.933 286 K CB -0.472 31.889 32.500 -0.231 0.000 0.728 286 K HN 0.208 nan 8.250 nan 0.000 0.454 287 V N -1.223 118.701 119.914 0.017 0.000 2.778 287 V HA 0.128 4.248 4.120 0.001 0.000 0.356 287 V C 0.933 177.057 176.094 0.049 0.000 1.283 287 V CA -0.576 61.740 62.300 0.026 0.000 1.247 287 V CB 0.071 31.916 31.823 0.037 0.000 1.408 287 V HN 0.108 nan 8.190 nan 0.000 0.620 288 M N 0.608 120.244 119.600 0.061 0.000 2.337 288 M HA 0.142 4.622 4.480 0.001 0.000 0.261 288 M C 1.706 178.052 176.300 0.076 0.000 1.067 288 M CA 2.461 57.808 55.300 0.079 0.000 1.074 288 M CB -1.458 31.203 32.600 0.102 0.000 1.395 288 M HN 0.308 nan 8.290 nan 0.000 0.431 289 G N -0.029 108.807 108.800 0.061 0.000 2.559 289 G HA2 -0.089 3.872 3.960 0.001 0.000 0.216 289 G HA3 -0.089 3.872 3.960 0.001 0.000 0.216 289 G C 1.490 176.414 174.900 0.039 0.000 1.126 289 G CA 0.988 46.123 45.100 0.058 0.000 0.778 289 G HN 0.706 nan 8.290 nan 0.000 0.543 290 T N -2.138 112.449 114.554 0.056 0.000 3.085 290 T HA 0.169 4.520 4.350 0.001 0.000 0.263 290 T C 2.365 177.100 174.700 0.059 0.000 1.127 290 T CA 1.014 63.152 62.100 0.064 0.000 1.103 290 T CB 0.045 68.981 68.868 0.113 0.000 0.921 290 T HN 0.150 nan 8.240 nan 0.000 0.510 291 G N 3.009 111.848 108.800 0.065 0.000 2.574 291 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 291 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 291 G C -0.542 174.401 174.900 0.070 0.000 1.173 291 G CA 0.948 46.090 45.100 0.070 0.000 0.772 291 G HN 0.472 nan 8.290 nan 0.000 0.585 292 P HA -0.017 nan 4.420 nan 0.000 0.223 292 P C 1.717 179.060 177.300 0.071 0.000 1.144 292 P CA 0.614 63.771 63.100 0.095 0.000 0.783 292 P CB -0.021 31.747 31.700 0.115 0.000 0.771 293 I N 0.735 121.325 120.570 0.032 0.000 2.110 293 I HA -0.102 4.068 4.170 0.001 0.000 0.236 293 I C -0.390 175.730 176.117 0.005 0.000 1.068 293 I CA 1.621 62.917 61.300 -0.008 0.000 1.333 293 I CB -1.960 36.038 38.000 -0.004 0.000 1.054 293 I HN 0.013 nan 8.210 nan 0.000 0.402 294 P HA -0.135 nan 4.420 nan 0.000 0.219 294 P C 1.385 178.696 177.300 0.019 0.000 1.150 294 P CA 1.825 64.933 63.100 0.014 0.000 0.814 294 P CB -0.016 31.694 31.700 0.017 0.000 0.787 295 A N 1.337 124.182 122.820 0.041 0.000 1.865 295 A HA -0.205 4.116 4.320 0.001 0.000 0.217 295 A C 2.523 180.146 177.584 0.066 0.000 1.191 295 A CA 2.919 54.990 52.037 0.056 0.000 0.623 295 A CB -1.622 17.433 19.000 0.091 0.000 0.826 295 A HN 0.396 nan 8.150 nan 0.000 0.444 296 S N -0.119 115.637 115.700 0.094 0.000 2.368 296 S HA -0.155 4.316 4.470 0.001 0.000 0.224 296 S C 1.986 176.644 174.600 0.098 0.000 1.029 296 S CA 1.143 59.430 58.200 0.145 0.000 0.988 296 S CB -0.459 62.885 63.200 0.240 0.000 0.838 296 S HN 0.605 nan 8.310 nan 0.000 0.462 297 R N 1.059 121.584 120.500 0.041 0.000 2.092 297 R HA 0.105 4.445 4.340 0.001 0.000 0.231 297 R C 2.412 178.716 176.300 0.006 0.000 1.119 297 R CA 1.105 57.217 56.100 0.020 0.000 0.970 297 R CB -0.223 30.072 30.300 -0.008 0.000 0.864 297 R HN 0.210 nan 8.270 nan 0.000 0.440 298 K N 1.077 121.469 120.400 -0.013 0.000 2.097 298 K HA 0.009 4.330 4.320 0.001 0.000 0.205 298 K C 1.867 178.417 176.600 -0.083 0.000 1.050 298 K CA 1.539 57.794 56.287 -0.053 0.000 0.938 298 K CB -0.250 32.207 32.500 -0.072 0.000 0.718 298 K HN 0.147 nan 8.250 nan 0.000 0.442 299 A N 1.086 123.871 122.820 -0.058 0.000 1.902 299 A HA -0.098 4.223 4.320 0.001 0.000 0.217 299 A C 2.394 179.922 177.584 -0.093 0.000 1.181 299 A CA 1.235 53.222 52.037 -0.082 0.000 0.623 299 A CB -0.587 18.410 19.000 -0.005 0.000 0.818 299 A HN 0.283 nan 8.150 nan 0.000 0.443 300 L N -0.725 120.493 121.223 -0.009 0.000 2.046 300 L HA -0.226 4.115 4.340 0.001 0.000 0.208 300 L C 2.682 179.539 176.870 -0.020 0.000 1.077 300 L CA 1.884 56.744 54.840 0.033 0.000 0.747 300 L CB -0.461 41.683 42.059 0.141 0.000 0.896 300 L HN 0.638 nan 8.230 nan 0.000 0.432 301 E N 0.368 120.551 120.200 -0.030 0.000 2.077 301 E HA -0.256 4.095 4.350 0.001 0.000 0.193 301 E C 2.333 178.879 176.600 -0.090 0.000 0.989 301 E CA 1.192 57.566 56.400 -0.042 0.000 0.800 301 E CB 0.088 29.763 29.700 -0.042 0.000 0.746 301 E HN 0.354 nan 8.360 nan 0.000 0.452 302 R N -0.396 120.020 120.500 -0.140 0.000 2.092 302 R HA -0.010 4.331 4.340 0.001 0.000 0.231 302 R C 2.198 178.362 176.300 -0.228 0.000 1.119 302 R CA 1.044 57.038 56.100 -0.178 0.000 0.970 302 R CB -0.089 30.078 30.300 -0.222 0.000 0.864 302 R HN 0.160 nan 8.270 nan 0.000 0.440 303 A N -0.235 122.381 122.820 -0.339 0.000 2.169 303 A HA 0.157 4.477 4.320 0.001 0.000 0.212 303 A C 1.394 178.688 177.584 -0.483 0.000 1.153 303 A CA 0.828 52.485 52.037 -0.633 0.000 0.756 303 A CB -0.156 18.095 19.000 -1.248 0.000 0.813 303 A HN 0.443 nan 8.150 nan 0.000 0.471 304 G N -2.685 106.013 108.800 -0.171 0.000 2.160 304 G HA2 -0.241 3.720 3.960 0.001 0.000 0.251 304 G HA3 -0.241 3.720 3.960 0.001 0.000 0.251 304 G C -0.279 174.772 174.900 0.252 0.000 1.008 304 G CA 0.413 45.532 45.100 0.030 0.000 0.724 304 G HN 0.368 nan 8.290 nan 0.000 0.514 305 W N 0.262 121.575 121.300 0.022 0.000 2.578 305 W HA 0.714 5.375 4.660 0.001 0.000 0.346 305 W C 0.591 177.131 176.519 0.036 0.000 1.075 305 W CA -1.664 55.700 57.345 0.031 0.000 1.233 305 W CB 1.004 30.489 29.460 0.041 0.000 1.358 305 W HN -0.040 nan 8.180 nan 0.000 0.574 306 K N 1.668 122.217 120.400 0.248 0.000 2.095 306 K HA 0.361 4.682 4.320 0.001 0.000 0.252 306 K C 1.106 177.807 176.600 0.169 0.000 0.977 306 K CA -0.795 55.587 56.287 0.158 0.000 0.900 306 K CB 1.750 34.306 32.500 0.093 0.000 1.060 306 K HN 0.292 nan 8.250 nan 0.000 0.449 307 I N 1.054 121.715 120.570 0.152 0.000 2.286 307 I HA -0.208 3.962 4.170 0.001 0.000 0.248 307 I C 2.087 178.311 176.117 0.178 0.000 1.115 307 I CA 1.597 63.016 61.300 0.197 0.000 1.392 307 I CB -0.251 37.834 38.000 0.143 0.000 1.065 307 I HN 0.902 nan 8.210 nan 0.000 0.418 308 G N -0.128 108.738 108.800 0.110 0.000 2.534 308 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 308 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 308 G C 1.095 176.008 174.900 0.021 0.000 1.128 308 G CA 0.442 45.586 45.100 0.073 0.000 0.784 308 G HN 0.290 nan 8.290 nan 0.000 0.542 309 D N 0.302 120.699 120.400 -0.005 0.000 2.264 309 D HA -0.002 4.639 4.640 0.001 0.000 0.208 309 D C 1.266 177.468 176.300 -0.163 0.000 0.966 309 D CA 0.160 54.086 54.000 -0.122 0.000 0.864 309 D CB 0.017 40.682 40.800 -0.225 0.000 0.933 309 D HN 0.248 nan 8.370 nan 0.000 0.499 310 L N 1.407 122.602 121.223 -0.047 0.000 2.416 310 L HA 0.047 4.387 4.340 0.001 0.000 0.272 310 L C 1.205 178.039 176.870 -0.060 0.000 1.161 310 L CA 0.134 54.948 54.840 -0.044 0.000 0.845 310 L CB 0.885 42.987 42.059 0.072 0.000 1.119 310 L HN -0.140 nan 8.230 nan 0.000 0.464 311 D N 2.562 122.909 120.400 -0.088 0.000 2.392 311 D HA 0.214 4.855 4.640 0.001 0.000 0.206 311 D C -0.262 175.994 176.300 -0.074 0.000 1.046 311 D CA 0.512 54.466 54.000 -0.076 0.000 0.865 311 D CB 1.235 41.985 40.800 -0.083 0.000 0.969 311 D HN 0.138 nan 8.370 nan 0.000 0.509 312 L N 0.664 121.836 121.223 -0.085 0.000 2.545 312 L HA 0.285 4.625 4.340 0.001 0.000 0.258 312 L C -1.531 175.247 176.870 -0.153 0.000 0.942 312 L CA -0.684 54.093 54.840 -0.106 0.000 0.855 312 L CB 2.582 44.602 42.059 -0.064 0.000 1.374 312 L HN -0.350 nan 8.230 nan 0.000 0.411 313 V N 2.556 122.320 119.914 -0.251 0.000 2.735 313 V HA 0.664 4.785 4.120 0.001 0.000 0.310 313 V C -0.925 175.036 176.094 -0.222 0.000 1.061 313 V CA -0.750 61.344 62.300 -0.342 0.000 0.913 313 V CB 2.121 33.444 31.823 -0.833 0.000 1.005 313 V HN 0.612 nan 8.190 nan 0.000 0.428 314 E N 2.822 122.941 120.200 -0.135 0.000 2.155 314 E HA 0.683 5.034 4.350 0.001 0.000 0.264 314 E C -0.630 175.949 176.600 -0.035 0.000 0.886 314 E CA -0.347 56.017 56.400 -0.060 0.000 0.752 314 E CB 2.077 31.775 29.700 -0.003 0.000 1.133 314 E HN 0.796 nan 8.360 nan 0.000 0.414 315 A N 3.967 126.781 122.820 -0.011 0.000 2.310 315 A HA 0.334 4.654 4.320 0.001 0.000 0.304 315 A C 0.039 177.663 177.584 0.068 0.000 1.231 315 A CA -0.830 51.242 52.037 0.058 0.000 0.799 315 A CB 0.352 19.425 19.000 0.122 0.000 1.162 315 A HN 0.475 nan 8.150 nan 0.000 0.486 316 N N 1.782 120.514 118.700 0.053 0.000 2.292 316 N HA -0.025 4.715 4.740 0.001 0.000 0.258 316 N C -0.195 175.309 175.510 -0.009 0.000 1.261 316 N CA 0.985 54.041 53.050 0.009 0.000 0.845 316 N CB 0.355 38.842 38.487 0.001 0.000 1.064 316 N HN 0.630 nan 8.380 nan 0.000 0.471 317 E N 2.415 122.591 120.200 -0.041 0.000 2.561 317 E HA 0.276 4.627 4.350 0.001 0.000 0.225 317 E C 0.268 176.759 176.600 -0.182 0.000 1.035 317 E CA -0.521 55.875 56.400 -0.008 0.000 0.904 317 E CB 0.500 30.289 29.700 0.149 0.000 1.291 317 E HN 0.677 nan 8.360 nan 0.000 0.444 318 A N 2.777 125.440 122.820 -0.262 0.000 1.858 318 A HA -0.027 4.294 4.320 0.001 0.000 0.216 318 A C 0.339 177.536 177.584 -0.646 0.000 1.190 318 A CA 1.159 52.904 52.037 -0.485 0.000 0.617 318 A CB 0.058 18.925 19.000 -0.222 0.000 0.827 318 A HN 0.410 nan 8.150 nan 0.000 0.443 319 F N -3.817 116.122 119.950 -0.019 0.000 2.576 319 F HA 0.592 5.119 4.527 0.001 0.000 0.313 319 F C 1.079 176.850 175.800 -0.047 0.000 1.078 319 F CA -0.397 57.609 58.000 0.010 0.000 0.921 319 F CB 1.809 40.813 39.000 0.007 0.000 1.232 319 F HN 0.083 nan 8.300 nan 0.000 0.459 320 A N 1.630 124.542 122.820 0.153 0.000 2.024 320 A HA -0.011 4.309 4.320 0.001 0.000 0.220 320 A C 2.164 179.629 177.584 -0.198 0.000 1.164 320 A CA 2.020 54.024 52.037 -0.056 0.000 0.643 320 A CB -0.966 18.118 19.000 0.141 0.000 0.806 320 A HN 0.896 nan 8.150 nan 0.000 0.451 321 A N 0.543 123.346 122.820 -0.027 0.000 1.835 321 A HA -0.226 4.095 4.320 0.001 0.000 0.215 321 A C 2.166 179.658 177.584 -0.153 0.000 1.199 321 A CA 2.139 54.131 52.037 -0.074 0.000 0.615 321 A CB -0.828 18.155 19.000 -0.028 0.000 0.838 321 A HN 0.712 nan 8.150 nan 0.000 0.444 322 Q N -0.130 119.618 119.800 -0.086 0.000 2.170 322 Q HA 0.114 4.454 4.340 0.001 0.000 0.203 322 Q C 1.807 177.687 176.000 -0.200 0.000 0.976 322 Q CA 2.075 57.808 55.803 -0.116 0.000 0.858 322 Q CB -0.774 27.967 28.738 0.006 0.000 0.907 322 Q HN 0.501 nan 8.270 nan 0.000 0.433 323 A N 0.568 123.235 122.820 -0.254 0.000 1.873 323 A HA -0.131 4.190 4.320 0.001 0.000 0.215 323 A C 2.323 179.628 177.584 -0.464 0.000 1.186 323 A CA 1.277 53.098 52.037 -0.360 0.000 0.616 323 A CB -1.081 17.564 19.000 -0.591 0.000 0.823 323 A HN 0.626 nan 8.150 nan 0.000 0.442 324 C N -0.804 118.146 119.300 -0.584 0.000 2.429 324 C HA 0.069 4.529 4.460 0.001 0.000 0.277 324 C C 3.294 178.033 174.990 -0.419 0.000 1.262 324 C CA 0.675 59.438 59.018 -0.425 0.000 1.733 324 C CB -1.456 26.092 27.740 -0.320 0.000 2.010 324 C HN 0.696 nan 8.230 nan 0.000 0.483 325 A N 0.575 123.047 122.820 -0.580 0.000 1.865 325 A HA -0.127 4.194 4.320 0.001 0.000 0.217 325 A C 2.338 179.387 177.584 -0.891 0.000 1.191 325 A CA 2.327 53.693 52.037 -1.119 0.000 0.623 325 A CB -0.955 17.268 19.000 -1.295 0.000 0.826 325 A HN 0.350 nan 8.150 nan 0.000 0.444 326 V N 0.867 120.488 119.914 -0.488 0.000 2.287 326 V HA -0.305 3.815 4.120 0.001 0.000 0.248 326 V C 2.359 178.293 176.094 -0.268 0.000 1.053 326 V CA 2.395 64.522 62.300 -0.288 0.000 1.027 326 V CB -1.131 30.644 31.823 -0.080 0.000 0.646 326 V HN 0.578 nan 8.190 nan 0.000 0.447 327 N N -0.015 118.606 118.700 -0.132 0.000 2.104 327 N HA -0.181 4.560 4.740 0.001 0.000 0.190 327 N C 1.814 177.220 175.510 -0.175 0.000 1.024 327 N CA 1.419 54.467 53.050 -0.003 0.000 0.853 327 N CB -0.327 38.242 38.487 0.137 0.000 1.008 327 N HN 0.471 nan 8.380 nan 0.000 0.424 328 K N 0.374 120.621 120.400 -0.254 0.000 2.057 328 K HA -0.118 4.202 4.320 0.001 0.000 0.207 328 K C 1.630 178.133 176.600 -0.162 0.000 1.049 328 K CA 1.225 57.393 56.287 -0.199 0.000 0.931 328 K CB -0.100 32.248 32.500 -0.253 0.000 0.714 328 K HN 0.256 nan 8.250 nan 0.000 0.440 329 D N 0.650 120.891 120.400 -0.266 0.000 2.097 329 D HA -0.153 4.487 4.640 0.001 0.000 0.197 329 D C 1.832 178.020 176.300 -0.187 0.000 0.984 329 D CA 1.111 55.068 54.000 -0.072 0.000 0.826 329 D CB 0.156 40.948 40.800 -0.014 0.000 0.973 329 D HN 0.154 nan 8.370 nan 0.000 0.460 330 L N -0.345 120.627 121.223 -0.418 0.000 2.179 330 L HA 0.120 4.461 4.340 0.001 0.000 0.208 330 L C 2.043 178.616 176.870 -0.495 0.000 1.096 330 L CA 0.788 55.256 54.840 -0.620 0.000 0.779 330 L CB -0.416 40.861 42.059 -1.303 0.000 0.922 330 L HN 0.273 nan 8.230 nan 0.000 0.443 331 G N -0.354 108.205 108.800 -0.401 0.000 2.162 331 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 331 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 331 G C -0.023 174.872 174.900 -0.009 0.000 0.976 331 G CA 0.211 45.224 45.100 -0.145 0.000 0.655 331 G HN 0.380 nan 8.290 nan 0.000 0.533 332 W N 0.599 121.913 121.300 0.022 0.000 2.079 332 W HA 0.592 5.252 4.660 0.001 0.000 0.354 332 W C 0.155 176.688 176.519 0.022 0.000 1.302 332 W CA -2.051 55.308 57.345 0.024 0.000 1.281 332 W CB 0.116 29.594 29.460 0.029 0.000 1.165 332 W HN 0.095 nan 8.180 nan 0.000 0.603 333 D N 3.130 123.709 120.400 0.297 0.000 2.382 333 D HA 0.051 4.691 4.640 0.001 0.000 0.259 333 D C -0.920 175.468 176.300 0.148 0.000 1.224 333 D CA -2.006 52.094 54.000 0.167 0.000 0.894 333 D CB 1.152 42.007 40.800 0.091 0.000 1.127 333 D HN 0.097 nan 8.370 nan 0.000 0.487 334 P HA -0.190 nan 4.420 nan 0.000 0.218 334 P C 1.156 178.484 177.300 0.047 0.000 1.148 334 P CA 1.021 64.196 63.100 0.125 0.000 0.822 334 P CB -0.068 31.710 31.700 0.130 0.000 0.784 335 S N 0.086 115.805 115.700 0.031 0.000 2.537 335 S HA -0.117 4.354 4.470 0.001 0.000 0.240 335 S C 1.746 176.330 174.600 -0.026 0.000 0.981 335 S CA 0.923 59.123 58.200 -0.000 0.000 0.948 335 S CB -1.508 61.694 63.200 0.002 0.000 0.759 335 S HN 0.418 nan 8.310 nan 0.000 0.531 336 I N -1.862 118.682 120.570 -0.043 0.000 4.025 336 I HA 0.476 4.646 4.170 0.001 0.000 0.336 336 I C -0.646 175.379 176.117 -0.153 0.000 1.390 336 I CA -0.612 60.637 61.300 -0.086 0.000 1.099 336 I CB 0.698 38.649 38.000 -0.082 0.000 1.049 336 I HN -0.025 nan 8.210 nan 0.000 0.394 337 V N 2.629 122.456 119.914 -0.146 0.000 2.398 337 V HA 0.378 4.499 4.120 0.001 0.000 0.286 337 V C -0.082 175.966 176.094 -0.076 0.000 1.026 337 V CA -0.662 61.530 62.300 -0.180 0.000 0.868 337 V CB 0.835 32.555 31.823 -0.172 0.000 0.982 337 V HN 0.500 nan 8.190 nan 0.000 0.443 338 N N 2.800 121.462 118.700 -0.063 0.000 2.667 338 N HA -0.144 4.596 4.740 0.001 0.000 0.263 338 N C 0.744 176.240 175.510 -0.023 0.000 1.038 338 N CA 0.694 53.733 53.050 -0.018 0.000 0.749 338 N CB -0.762 37.730 38.487 0.009 0.000 0.892 338 N HN 0.500 nan 8.380 nan 0.000 0.546 339 V N -0.130 119.770 119.914 -0.023 0.000 2.626 339 V HA -0.131 3.989 4.120 0.001 0.000 0.252 339 V C 1.365 177.444 176.094 -0.026 0.000 1.067 339 V CA 1.478 63.758 62.300 -0.033 0.000 1.081 339 V CB -0.051 31.749 31.823 -0.037 0.000 0.686 339 V HN 0.484 nan 8.190 nan 0.000 0.468 340 N N 0.368 119.082 118.700 0.022 0.000 2.321 340 N HA 0.353 5.093 4.740 0.001 0.000 0.242 340 N C 0.580 176.194 175.510 0.174 0.000 1.141 340 N CA 0.878 53.963 53.050 0.058 0.000 0.864 340 N CB 0.884 39.425 38.487 0.090 0.000 1.100 340 N HN 0.470 nan 8.380 nan 0.000 0.510 341 G N -0.913 107.926 108.800 0.065 0.000 2.756 341 G HA2 0.091 4.051 3.960 0.001 0.000 0.678 341 G HA3 0.091 4.051 3.960 0.001 0.000 0.678 341 G C -0.185 174.740 174.900 0.042 0.000 1.349 341 G CA -0.574 44.545 45.100 0.033 0.000 0.847 341 G HN 0.482 nan 8.290 nan 0.000 0.548 342 G N -1.997 106.809 108.800 0.011 0.000 3.176 342 G HA2 0.835 4.795 3.960 0.001 0.000 0.272 342 G HA3 0.835 4.795 3.960 0.001 0.000 0.272 342 G C 1.102 176.019 174.900 0.029 0.000 1.349 342 G CA 0.938 46.057 45.100 0.030 0.000 0.953 342 G HN 2.016 nan 8.290 nan 0.000 0.559 343 A N -0.794 122.036 122.820 0.016 0.000 2.070 343 A HA 0.062 4.382 4.320 0.001 0.000 0.220 343 A C 2.274 179.894 177.584 0.060 0.000 1.159 343 A CA 1.231 53.275 52.037 0.011 0.000 0.656 343 A CB -0.575 18.364 19.000 -0.102 0.000 0.800 343 A HN 0.524 nan 8.150 nan 0.000 0.453 344 I N -0.353 120.248 120.570 0.052 0.000 2.194 344 I HA -0.339 3.832 4.170 0.001 0.000 0.246 344 I C 2.862 179.032 176.117 0.088 0.000 1.093 344 I CA 1.319 62.669 61.300 0.082 0.000 1.355 344 I CB -0.233 37.819 38.000 0.087 0.000 1.046 344 I HN 0.381 nan 8.210 nan 0.000 0.413 345 A N 0.491 123.334 122.820 0.039 0.000 1.878 345 A HA 0.024 4.344 4.320 0.001 0.000 0.213 345 A C 2.221 179.847 177.584 0.070 0.000 1.192 345 A CA 1.014 53.042 52.037 -0.015 0.000 0.619 345 A CB -0.512 18.476 19.000 -0.021 0.000 0.837 345 A HN 0.329 nan 8.150 nan 0.000 0.446 346 I N -1.256 119.380 120.570 0.109 0.000 2.584 346 I HA 0.264 4.434 4.170 0.001 0.000 0.255 346 I C 1.242 177.485 176.117 0.210 0.000 1.145 346 I CA 0.963 62.320 61.300 0.095 0.000 1.462 346 I CB -0.140 37.836 38.000 -0.040 0.000 1.102 346 I HN 0.511 nan 8.210 nan 0.000 0.433 347 G N 0.169 109.107 108.800 0.230 0.000 2.440 347 G HA2 -0.128 3.833 3.960 0.001 0.000 0.684 347 G HA3 -0.128 3.833 3.960 0.001 0.000 0.684 347 G C -1.117 173.836 174.900 0.089 0.000 1.309 347 G CA -0.815 44.338 45.100 0.088 0.000 0.931 347 G HN 0.267 nan 8.290 nan 0.000 0.612 348 H N 1.232 120.237 119.070 -0.109 0.000 2.380 348 H HA 0.514 5.070 4.556 0.001 0.000 0.231 348 H C -2.311 172.960 175.328 -0.095 0.000 1.415 348 H CA -1.881 54.114 56.048 -0.088 0.000 1.433 348 H CB 1.226 30.927 29.762 -0.101 0.000 1.544 348 H HN 0.393 nan 8.280 nan 0.000 0.503 349 P HA 0.062 nan 4.420 nan 0.000 0.268 349 P C 1.313 178.484 177.300 -0.215 0.000 1.485 349 P CA 0.042 63.053 63.100 -0.148 0.000 1.102 349 P CB 0.271 31.924 31.700 -0.079 0.000 1.501 350 I N 2.332 122.713 120.570 -0.315 0.000 2.091 350 I HA -0.292 3.879 4.170 0.001 0.000 0.240 350 I C 2.457 178.454 176.117 -0.199 0.000 1.046 350 I CA 2.370 63.443 61.300 -0.379 0.000 1.306 350 I CB -1.149 36.672 38.000 -0.298 0.000 1.018 350 I HN 0.322 nan 8.210 nan 0.000 0.404 351 G N -0.258 108.461 108.800 -0.135 0.000 2.471 351 G HA2 -0.048 3.913 3.960 0.001 0.000 0.219 351 G HA3 -0.048 3.913 3.960 0.001 0.000 0.219 351 G C 1.665 176.515 174.900 -0.082 0.000 1.125 351 G CA 0.741 45.785 45.100 -0.092 0.000 0.775 351 G HN 0.540 nan 8.290 nan 0.000 0.548 352 A N 0.084 122.850 122.820 -0.089 0.000 2.095 352 A HA 0.328 4.649 4.320 0.001 0.000 0.212 352 A C 2.495 180.057 177.584 -0.037 0.000 1.162 352 A CA 1.385 53.380 52.037 -0.070 0.000 0.753 352 A CB -0.159 18.792 19.000 -0.082 0.000 0.840 352 A HN 0.213 nan 8.150 nan 0.000 0.468 353 S N -0.075 115.611 115.700 -0.023 0.000 2.399 353 S HA -0.084 4.386 4.470 0.001 0.000 0.231 353 S C 1.938 176.574 174.600 0.059 0.000 1.022 353 S CA 1.239 59.472 58.200 0.055 0.000 0.983 353 S CB -0.297 63.011 63.200 0.180 0.000 0.803 353 S HN 0.746 nan 8.310 nan 0.000 0.480 354 G N 0.493 109.315 108.800 0.037 0.000 2.430 354 G HA2 0.117 4.078 3.960 0.001 0.000 0.216 354 G HA3 0.117 4.078 3.960 0.001 0.000 0.216 354 G C 1.399 176.310 174.900 0.018 0.000 1.146 354 G CA 0.677 45.799 45.100 0.036 0.000 0.793 354 G HN 0.544 nan 8.290 nan 0.000 0.537 355 A N 0.254 123.073 122.820 -0.001 0.000 2.021 355 A HA 0.190 4.511 4.320 0.001 0.000 0.216 355 A C 2.319 179.913 177.584 0.016 0.000 1.163 355 A CA 1.092 53.126 52.037 -0.004 0.000 0.676 355 A CB -0.271 18.712 19.000 -0.028 0.000 0.818 355 A HN 0.200 nan 8.150 nan 0.000 0.453 356 R N 0.909 121.418 120.500 0.015 0.000 2.070 356 R HA -0.139 4.202 4.340 0.001 0.000 0.233 356 R C 2.076 178.399 176.300 0.039 0.000 1.137 356 R CA 2.093 58.205 56.100 0.020 0.000 0.945 356 R CB -0.753 29.553 30.300 0.009 0.000 0.845 356 R HN 0.732 nan 8.270 nan 0.000 0.430 357 I N -0.891 119.705 120.570 0.043 0.000 2.394 357 I HA -0.177 3.993 4.170 0.001 0.000 0.251 357 I C 2.226 178.377 176.117 0.057 0.000 1.136 357 I CA 1.054 62.384 61.300 0.050 0.000 1.425 357 I CB -0.423 37.605 38.000 0.048 0.000 1.079 357 I HN 0.035 nan 8.210 nan 0.000 0.425 358 L N 2.076 123.330 121.223 0.050 0.000 2.046 358 L HA -0.177 4.163 4.340 0.001 0.000 0.208 358 L C 2.298 179.210 176.870 0.069 0.000 1.077 358 L CA 1.839 56.707 54.840 0.047 0.000 0.747 358 L CB -1.246 40.830 42.059 0.029 0.000 0.896 358 L HN 0.304 nan 8.230 nan 0.000 0.432 359 N N -1.151 117.609 118.700 0.100 0.000 2.043 359 N HA -0.200 4.541 4.740 0.001 0.000 0.193 359 N C 1.589 177.257 175.510 0.264 0.000 1.037 359 N CA 2.197 55.367 53.050 0.201 0.000 0.851 359 N CB -0.167 38.437 38.487 0.194 0.000 1.027 359 N HN 0.439 nan 8.380 nan 0.000 0.422 360 T N 2.159 116.823 114.554 0.184 0.000 2.684 360 T HA -0.136 4.215 4.350 0.001 0.000 0.267 360 T C 1.991 176.795 174.700 0.174 0.000 1.036 360 T CA 0.661 62.884 62.100 0.205 0.000 1.148 360 T CB -0.387 68.577 68.868 0.160 0.000 0.863 360 T HN 0.103 nan 8.240 nan 0.000 0.436 361 L N 0.979 122.266 121.223 0.106 0.000 1.989 361 L HA -0.044 4.297 4.340 0.001 0.000 0.211 361 L C 2.219 179.116 176.870 0.045 0.000 1.071 361 L CA 1.711 56.587 54.840 0.060 0.000 0.749 361 L CB -0.760 41.321 42.059 0.036 0.000 0.890 361 L HN 0.254 nan 8.230 nan 0.000 0.431 362 L N -1.941 119.291 121.223 0.016 0.000 2.046 362 L HA -0.217 4.123 4.340 0.001 0.000 0.208 362 L C 2.390 179.162 176.870 -0.163 0.000 1.077 362 L CA 1.284 56.058 54.840 -0.109 0.000 0.747 362 L CB -0.536 41.393 42.059 -0.217 0.000 0.896 362 L HN 0.206 nan 8.230 nan 0.000 0.432 363 F N 0.062 120.033 119.950 0.035 0.000 2.206 363 F HA -0.155 4.373 4.527 0.001 0.000 0.298 363 F C 2.608 178.421 175.800 0.022 0.000 1.090 363 F CA 1.208 59.228 58.000 0.034 0.000 1.323 363 F CB -0.292 38.739 39.000 0.051 0.000 1.028 363 F HN 0.030 nan 8.300 nan 0.000 0.492 364 E N 0.399 120.711 120.200 0.186 0.000 2.110 364 E HA -0.214 4.137 4.350 0.001 0.000 0.193 364 E C 2.104 178.729 176.600 0.043 0.000 0.988 364 E CA 1.509 57.964 56.400 0.091 0.000 0.804 364 E CB -0.328 29.411 29.700 0.064 0.000 0.745 364 E HN 0.355 nan 8.360 nan 0.000 0.458 365 M N -0.224 119.389 119.600 0.023 0.000 2.175 365 M HA -0.126 4.354 4.480 0.001 0.000 0.264 365 M C 2.310 178.605 176.300 -0.008 0.000 1.063 365 M CA 1.466 56.763 55.300 -0.005 0.000 1.119 365 M CB -0.122 32.468 32.600 -0.017 0.000 1.377 365 M HN -0.014 nan 8.290 nan 0.000 0.415 366 K N 0.797 121.193 120.400 -0.007 0.000 2.097 366 K HA -0.191 4.130 4.320 0.001 0.000 0.205 366 K C 2.058 178.672 176.600 0.024 0.000 1.050 366 K CA 1.461 57.747 56.287 -0.003 0.000 0.938 366 K CB 0.006 32.498 32.500 -0.014 0.000 0.718 366 K HN 0.343 nan 8.250 nan 0.000 0.442 367 R N 0.637 121.163 120.500 0.043 0.000 2.161 367 R HA -0.048 4.293 4.340 0.001 0.000 0.213 367 R C 1.739 178.045 176.300 0.010 0.000 1.055 367 R CA 1.084 57.205 56.100 0.035 0.000 0.996 367 R CB -0.145 30.183 30.300 0.047 0.000 0.901 367 R HN 0.158 nan 8.270 nan 0.000 0.456 368 R N -0.308 120.193 120.500 0.002 0.000 2.362 368 R HA 0.288 4.628 4.340 0.001 0.000 0.227 368 R C 0.508 176.800 176.300 -0.013 0.000 0.905 368 R CA 0.354 56.448 56.100 -0.010 0.000 1.067 368 R CB 0.315 30.605 30.300 -0.016 0.000 1.078 368 R HN 0.230 nan 8.270 nan 0.000 0.516 369 G N 0.870 109.664 108.800 -0.010 0.000 2.246 369 G HA2 -0.300 3.661 3.960 0.001 0.000 0.273 369 G HA3 -0.300 3.661 3.960 0.001 0.000 0.273 369 G C 0.168 175.054 174.900 -0.024 0.000 1.055 369 G CA 0.137 45.228 45.100 -0.015 0.000 0.851 369 G HN 0.683 nan 8.290 nan 0.000 0.500 370 A N -0.673 122.131 122.820 -0.026 0.000 2.401 370 A HA 0.729 5.049 4.320 0.001 0.000 0.259 370 A C 1.320 178.878 177.584 -0.043 0.000 1.103 370 A CA 0.445 52.459 52.037 -0.038 0.000 0.789 370 A CB 0.394 19.371 19.000 -0.038 0.000 1.035 370 A HN 0.539 nan 8.150 nan 0.000 0.491 371 R N 0.810 121.271 120.500 -0.065 0.000 2.080 371 R HA 0.074 4.414 4.340 0.001 0.000 0.222 371 R C -0.095 176.152 176.300 -0.087 0.000 1.107 371 R CA 0.954 57.010 56.100 -0.074 0.000 0.980 371 R CB 0.048 30.285 30.300 -0.104 0.000 0.879 371 R HN 0.642 nan 8.270 nan 0.000 0.439 372 K N 0.010 120.326 120.400 -0.141 0.000 2.482 372 K HA 0.502 4.822 4.320 0.001 0.000 0.251 372 K C -0.871 175.691 176.600 -0.062 0.000 0.936 372 K CA -0.533 55.636 56.287 -0.197 0.000 0.791 372 K CB 2.507 34.614 32.500 -0.654 0.000 1.213 372 K HN 0.150 nan 8.250 nan 0.000 0.428 373 G N 1.608 110.467 108.800 0.098 0.000 2.684 373 G HA2 0.668 4.628 3.960 0.001 0.000 0.290 373 G HA3 0.668 4.628 3.960 0.001 0.000 0.290 373 G C -2.114 172.893 174.900 0.179 0.000 1.425 373 G CA -0.687 44.467 45.100 0.091 0.000 0.822 373 G HN 0.483 nan 8.290 nan 0.000 0.482 374 L N -0.022 121.257 121.223 0.093 0.000 2.422 374 L HA 0.897 5.238 4.340 0.001 0.000 0.264 374 L C -0.567 176.328 176.870 0.042 0.000 0.984 374 L CA -0.978 53.930 54.840 0.113 0.000 0.819 374 L CB 2.100 44.257 42.059 0.163 0.000 1.330 374 L HN 0.959 nan 8.230 nan 0.000 0.410 375 A N 2.407 125.271 122.820 0.073 0.000 2.343 375 A HA 0.784 5.104 4.320 0.001 0.000 0.316 375 A C -0.719 176.923 177.584 0.097 0.000 1.104 375 A CA -0.391 51.682 52.037 0.060 0.000 0.768 375 A CB 1.837 20.872 19.000 0.058 0.000 1.213 375 A HN 0.669 nan 8.150 nan 0.000 0.456 376 T N 1.543 116.157 114.554 0.100 0.000 2.923 376 T HA 0.662 5.013 4.350 0.001 0.000 0.311 376 T C -1.726 173.042 174.700 0.114 0.000 1.183 376 T CA -0.303 61.876 62.100 0.132 0.000 1.020 376 T CB 0.548 69.531 68.868 0.192 0.000 1.165 376 T HN 0.613 nan 8.240 nan 0.000 0.482 377 L N 3.143 124.434 121.223 0.114 0.000 2.434 377 L HA 0.693 5.034 4.340 0.001 0.000 0.260 377 L C 0.307 177.242 176.870 0.108 0.000 0.983 377 L CA -0.888 54.014 54.840 0.104 0.000 0.820 377 L CB 1.712 43.835 42.059 0.107 0.000 1.361 377 L HN 0.971 nan 8.230 nan 0.000 0.410 378 C N 0.372 119.734 119.300 0.104 0.000 2.422 378 C HA 0.869 5.329 4.460 0.001 0.000 0.364 378 C C 0.011 175.075 174.990 0.124 0.000 1.251 378 C CA -0.885 58.198 59.018 0.108 0.000 2.441 378 C CB 0.231 28.034 27.740 0.104 0.000 2.393 378 C HN 0.660 nan 8.230 nan 0.000 0.606 379 I N 1.368 122.009 120.570 0.118 0.000 2.607 379 I HA 0.467 4.638 4.170 0.001 0.000 0.290 379 I C 0.810 176.995 176.117 0.113 0.000 1.129 379 I CA -0.253 61.114 61.300 0.112 0.000 1.042 379 I CB 1.710 39.770 38.000 0.101 0.000 1.242 379 I HN 1.063 nan 8.210 nan 0.000 0.421 380 G N 2.695 111.559 108.800 0.107 0.000 2.491 380 G HA2 0.398 4.358 3.960 0.001 0.000 0.238 380 G HA3 0.398 4.358 3.960 0.001 0.000 0.238 380 G C 0.954 175.928 174.900 0.123 0.000 1.277 380 G CA 0.658 45.821 45.100 0.105 0.000 0.851 380 G HN 1.221 nan 8.290 nan 0.000 0.573 381 G N -0.157 108.744 108.800 0.170 0.000 2.176 381 G HA2 0.250 4.211 3.960 0.001 0.000 0.253 381 G HA3 0.250 4.211 3.960 0.001 0.000 0.253 381 G C 1.137 176.157 174.900 0.200 0.000 0.979 381 G CA 0.859 46.120 45.100 0.269 0.000 0.641 381 G HN 2.751 nan 8.290 nan 0.000 0.530 382 G N -1.035 107.850 108.800 0.142 0.000 2.742 382 G HA2 0.146 4.106 3.960 0.001 0.000 0.257 382 G HA3 0.146 4.106 3.960 0.001 0.000 0.257 382 G C -0.200 174.752 174.900 0.087 0.000 1.143 382 G CA 0.730 45.891 45.100 0.101 0.000 1.064 382 G HN 1.212 nan 8.290 nan 0.000 0.529 383 M N -0.669 118.987 119.600 0.093 0.000 2.618 383 M HA 0.709 5.190 4.480 0.001 0.000 0.281 383 M C 0.310 176.665 176.300 0.093 0.000 1.267 383 M CA -0.341 55.012 55.300 0.089 0.000 0.845 383 M CB 2.583 35.240 32.600 0.095 0.000 1.732 383 M HN 0.686 nan 8.290 nan 0.000 0.461 384 G N 0.305 109.161 108.800 0.094 0.000 2.563 384 G HA2 0.733 4.693 3.960 0.001 0.000 0.302 384 G HA3 0.733 4.693 3.960 0.001 0.000 0.302 384 G C -2.228 172.745 174.900 0.122 0.000 1.301 384 G CA -0.615 44.547 45.100 0.102 0.000 0.965 384 G HN 0.566 nan 8.290 nan 0.000 0.480 385 V N -0.069 119.926 119.914 0.134 0.000 2.876 385 V HA 0.944 5.065 4.120 0.001 0.000 0.312 385 V C -0.588 175.606 176.094 0.166 0.000 1.085 385 V CA -0.005 62.397 62.300 0.170 0.000 0.945 385 V CB 1.810 33.731 31.823 0.163 0.000 1.017 385 V HN 1.773 nan 8.190 nan 0.000 0.428 386 A N 6.249 129.189 122.820 0.201 0.000 2.606 386 A HA 0.933 5.254 4.320 0.001 0.000 0.293 386 A C -1.236 176.473 177.584 0.207 0.000 1.082 386 A CA -0.548 51.596 52.037 0.177 0.000 0.685 386 A CB 2.099 21.194 19.000 0.157 0.000 1.284 386 A HN 1.310 nan 8.150 nan 0.000 0.408 387 M N 1.223 120.922 119.600 0.165 0.000 2.322 387 M HA 0.506 4.987 4.480 0.001 0.000 0.286 387 M C -1.836 174.533 176.300 0.115 0.000 1.111 387 M CA -0.253 55.143 55.300 0.159 0.000 0.941 387 M CB 1.542 34.225 32.600 0.140 0.000 1.671 387 M HN 0.773 nan 8.290 nan 0.000 0.470 388 C N 4.719 124.057 119.300 0.063 0.000 2.365 388 C HA 0.735 5.195 4.460 0.001 0.000 0.351 388 C C -0.284 174.756 174.990 0.083 0.000 1.240 388 C CA -0.771 58.284 59.018 0.062 0.000 2.062 388 C CB 0.558 28.170 27.740 -0.212 0.000 2.387 388 C HN 0.632 nan 8.230 nan 0.000 0.537 389 I N 2.293 122.992 120.570 0.216 0.000 2.533 389 I HA 0.439 4.610 4.170 0.001 0.000 0.290 389 I C -0.262 176.040 176.117 0.308 0.000 1.056 389 I CA -0.095 61.318 61.300 0.187 0.000 1.057 389 I CB 1.760 39.826 38.000 0.110 0.000 1.240 389 I HN 0.783 nan 8.210 nan 0.000 0.423 390 E N 3.703 124.060 120.200 0.261 0.000 2.199 390 E HA 0.439 4.789 4.350 0.001 0.000 0.269 390 E C -0.402 176.260 176.600 0.103 0.000 0.899 390 E CA -0.513 56.026 56.400 0.231 0.000 0.772 390 E CB 1.654 31.546 29.700 0.319 0.000 1.155 390 E HN 0.643 nan 8.360 nan 0.000 0.408 391 S N 3.823 119.555 115.700 0.053 0.000 2.564 391 S HA 0.280 4.750 4.470 0.001 0.000 0.278 391 S C 0.194 174.809 174.600 0.025 0.000 1.333 391 S CA -0.627 57.584 58.200 0.019 0.000 1.048 391 S CB 0.438 63.636 63.200 -0.003 0.000 0.900 391 S HN 0.457 nan 8.310 nan 0.000 0.505 392 L N 0.000 121.232 121.223 0.014 0.000 2.949 392 L HA 0.000 4.340 4.340 0.001 0.000 0.249 392 L CA 0.000 54.849 54.840 0.014 0.000 0.813 392 L CB 0.000 42.066 42.059 0.012 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502