REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1m4t_1_D DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLXGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.316 177.300 0.027 0.000 1.155 3 P CA 0.000 63.114 63.100 0.024 0.000 0.800 3 P CB 0.000 31.716 31.700 0.026 0.000 0.726 4 S N 2.928 118.642 115.700 0.024 0.000 2.530 4 S HA 0.761 5.231 4.470 -0.000 0.000 0.322 4 S C -0.423 174.191 174.600 0.023 0.000 1.085 4 S CA -0.671 57.545 58.200 0.026 0.000 1.096 4 S CB 0.263 63.480 63.200 0.027 0.000 0.988 4 S HN 0.333 nan 8.310 nan 0.000 0.466 5 I N 5.633 126.218 120.570 0.024 0.000 2.404 5 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 5 I C -0.249 175.876 176.117 0.015 0.000 0.992 5 I CA -0.909 60.401 61.300 0.017 0.000 1.149 5 I CB 1.599 39.608 38.000 0.014 0.000 1.315 5 I HN 0.606 nan 8.210 nan 0.000 0.446 6 V N 4.612 124.531 119.914 0.008 0.000 2.531 6 V HA 0.547 4.666 4.120 -0.000 0.000 0.301 6 V C -0.194 175.896 176.094 -0.006 0.000 1.034 6 V CA -0.782 61.520 62.300 0.004 0.000 0.865 6 V CB 1.862 33.687 31.823 0.004 0.000 0.995 6 V HN 0.531 nan 8.190 nan 0.000 0.424 7 I N 5.015 125.578 120.570 -0.011 0.000 2.460 7 I HA 0.231 4.401 4.170 -0.000 0.000 0.297 7 I C 1.792 177.892 176.117 -0.029 0.000 1.139 7 I CA 0.573 61.861 61.300 -0.020 0.000 1.340 7 I CB 0.969 38.954 38.000 -0.024 0.000 1.444 7 I HN 0.924 nan 8.210 nan 0.000 0.557 8 A N 4.850 127.658 122.820 -0.019 0.000 1.933 8 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 8 A C 1.135 178.704 177.584 -0.025 0.000 1.175 8 A CA 1.604 53.630 52.037 -0.019 0.000 0.628 8 A CB -0.153 18.842 19.000 -0.008 0.000 0.814 8 A HN 0.699 nan 8.150 nan 0.000 0.444 9 S N -3.555 112.136 115.700 -0.015 0.000 2.625 9 S HA 0.759 5.229 4.470 -0.000 0.000 0.271 9 S C -0.835 173.784 174.600 0.031 0.000 1.161 9 S CA -0.084 58.118 58.200 0.003 0.000 0.820 9 S CB 1.373 64.593 63.200 0.032 0.000 1.137 9 S HN 1.733 nan 8.310 nan 0.000 0.470 10 A N 0.109 122.994 122.820 0.108 0.000 2.532 10 A HA 0.931 5.251 4.320 -0.000 0.000 0.296 10 A C -0.529 177.247 177.584 0.319 0.000 1.058 10 A CA -0.215 51.933 52.037 0.185 0.000 0.729 10 A CB 0.777 19.885 19.000 0.180 0.000 1.285 10 A HN 2.171 nan 8.150 nan 0.000 0.396 11 A N 1.763 124.686 122.820 0.173 0.000 2.569 11 A HA 1.053 5.373 4.320 -0.000 0.000 0.290 11 A C -0.479 177.130 177.584 0.040 0.000 1.136 11 A CA -0.345 51.752 52.037 0.099 0.000 0.710 11 A CB 1.503 20.543 19.000 0.068 0.000 1.303 11 A HN 2.008 nan 8.150 nan 0.000 0.413 12 R N -0.726 119.771 120.500 -0.004 0.000 2.663 12 R HA 0.650 4.989 4.340 -0.000 0.000 0.267 12 R C -0.546 175.739 176.300 -0.026 0.000 1.038 12 R CA -0.014 56.074 56.100 -0.020 0.000 0.886 12 R CB 0.883 31.173 30.300 -0.018 0.000 1.249 12 R HN 0.942 nan 8.270 nan 0.000 0.463 13 T N -0.218 114.313 114.554 -0.039 0.000 2.828 13 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 13 T C 0.782 175.507 174.700 0.041 0.000 1.019 13 T CA -0.272 61.826 62.100 -0.004 0.000 1.031 13 T CB 1.029 69.831 68.868 -0.110 0.000 1.001 13 T HN 0.792 nan 8.240 nan 0.000 0.531 14 A N 1.502 124.399 122.820 0.128 0.000 2.483 14 A HA 0.496 4.816 4.320 -0.000 0.000 0.238 14 A C 0.435 178.100 177.584 0.135 0.000 1.070 14 A CA -0.711 51.376 52.037 0.083 0.000 0.770 14 A CB -0.207 18.846 19.000 0.088 0.000 1.008 14 A HN 0.869 nan 8.150 nan 0.000 0.497 15 V N 1.903 121.822 119.914 0.008 0.000 2.614 15 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 15 V C 1.129 177.203 176.094 -0.034 0.000 1.049 15 V CA 0.355 62.661 62.300 0.010 0.000 1.038 15 V CB 0.916 32.708 31.823 -0.052 0.000 0.980 15 V HN 1.090 nan 8.190 nan 0.000 0.481 16 G N 2.906 111.681 108.800 -0.042 0.000 2.400 16 G HA2 0.515 4.474 3.960 -0.000 0.000 0.333 16 G HA3 0.515 4.474 3.960 -0.000 0.000 0.333 16 G C -0.198 174.652 174.900 -0.084 0.000 1.143 16 G CA -0.418 44.547 45.100 -0.225 0.000 0.914 16 G HN 0.660 nan 8.290 nan 0.000 0.480 17 S N -0.230 115.452 115.700 -0.029 0.000 2.600 17 S HA 0.255 4.725 4.470 -0.000 0.000 0.265 17 S C -0.275 174.392 174.600 0.111 0.000 1.325 17 S CA -0.268 58.003 58.200 0.118 0.000 1.002 17 S CB 0.748 64.076 63.200 0.213 0.000 0.921 17 S HN 0.438 nan 8.310 nan 0.000 0.554 18 F N 3.018 122.977 119.950 0.016 0.000 2.467 18 F HA 0.190 4.716 4.527 -0.001 0.000 0.362 18 F C 0.670 176.490 175.800 0.034 0.000 1.090 18 F CA -0.614 57.395 58.000 0.016 0.000 1.202 18 F CB -0.400 38.616 39.000 0.026 0.000 1.113 18 F HN 0.562 nan 8.300 nan 0.000 0.541 19 N N 3.396 121.768 118.700 -0.548 0.000 2.714 19 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 19 N C 0.115 175.538 175.510 -0.144 0.000 1.024 19 N CA 0.941 53.765 53.050 -0.377 0.000 0.726 19 N CB -1.230 37.001 38.487 -0.427 0.000 0.908 19 N HN 0.893 nan 8.380 nan 0.000 0.542 20 G N -0.571 108.171 108.800 -0.097 0.000 3.364 20 G HA2 0.621 4.581 3.960 -0.000 0.000 0.191 20 G HA3 0.621 4.581 3.960 -0.000 0.000 0.191 20 G C 0.905 175.753 174.900 -0.088 0.000 1.352 20 G CA 0.291 45.348 45.100 -0.072 0.000 0.758 20 G HN 0.332 nan 8.290 nan 0.000 0.730 21 A N -0.516 122.198 122.820 -0.177 0.000 1.969 21 A HA 0.232 4.552 4.320 -0.000 0.000 0.218 21 A C 1.367 178.936 177.584 -0.025 0.000 1.169 21 A CA 1.296 53.210 52.037 -0.206 0.000 0.635 21 A CB -0.416 18.320 19.000 -0.440 0.000 0.810 21 A HN 0.331 nan 8.150 nan 0.000 0.445 22 F N -0.710 119.245 119.950 0.008 0.000 2.750 22 F HA 0.500 5.027 4.527 -0.000 0.000 0.297 22 F C 1.922 177.698 175.800 -0.040 0.000 1.138 22 F CA -0.904 57.090 58.000 -0.009 0.000 1.346 22 F CB -1.019 37.944 39.000 -0.061 0.000 0.965 22 F HN 0.216 nan 8.300 nan 0.000 0.514 23 A N 0.509 123.376 122.820 0.078 0.000 1.948 23 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 23 A C 1.789 179.371 177.584 -0.004 0.000 1.177 23 A CA 1.819 53.843 52.037 -0.023 0.000 0.636 23 A CB -0.348 18.614 19.000 -0.064 0.000 0.815 23 A HN 0.367 nan 8.150 nan 0.000 0.449 24 N N -0.469 118.255 118.700 0.041 0.000 2.282 24 N HA 0.084 4.824 4.740 -0.000 0.000 0.240 24 N C -0.936 174.602 175.510 0.047 0.000 1.182 24 N CA 0.126 53.196 53.050 0.034 0.000 0.874 24 N CB 0.842 39.345 38.487 0.027 0.000 1.126 24 N HN 0.211 nan 8.380 nan 0.000 0.516 25 T N 2.646 117.233 114.554 0.056 0.000 2.743 25 T HA 0.346 4.696 4.350 -0.000 0.000 0.292 25 T C -2.461 172.196 174.700 -0.072 0.000 0.972 25 T CA -1.319 60.782 62.100 0.002 0.000 0.967 25 T CB 2.054 70.909 68.868 -0.022 0.000 0.926 25 T HN -0.008 nan 8.240 nan 0.000 0.459 26 P HA 0.230 nan 4.420 nan 0.000 0.272 26 P C 0.678 177.886 177.300 -0.153 0.000 1.230 26 P CA -0.350 62.706 63.100 -0.074 0.000 0.788 26 P CB 0.501 32.187 31.700 -0.022 0.000 0.949 27 A N 2.421 125.197 122.820 -0.073 0.000 1.917 27 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 27 A C 1.953 179.454 177.584 -0.139 0.000 1.182 27 A CA 1.969 53.942 52.037 -0.106 0.000 0.633 27 A CB -1.817 17.160 19.000 -0.039 0.000 0.819 27 A HN 0.817 nan 8.150 nan 0.000 0.448 28 H N -1.116 117.895 119.070 -0.099 0.000 2.524 28 H HA 0.064 4.620 4.556 -0.000 0.000 0.282 28 H C 1.518 176.793 175.328 -0.087 0.000 1.016 28 H CA 1.312 57.309 56.048 -0.084 0.000 1.270 28 H CB -0.294 29.439 29.762 -0.049 0.000 1.394 28 H HN 0.627 nan 8.280 nan 0.000 0.568 29 E N 0.819 120.656 120.200 -0.605 0.000 2.072 29 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 29 E C 2.451 178.853 176.600 -0.329 0.000 0.985 29 E CA 0.936 57.112 56.400 -0.374 0.000 0.801 29 E CB 0.155 29.703 29.700 -0.253 0.000 0.750 29 E HN 0.421 nan 8.360 nan 0.000 0.452 30 L N -0.303 120.583 121.223 -0.561 0.000 2.156 30 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 30 L C 2.477 179.149 176.870 -0.329 0.000 1.095 30 L CA 1.044 55.470 54.840 -0.690 0.000 0.770 30 L CB -0.405 41.201 42.059 -0.755 0.000 0.914 30 L HN 0.197 nan 8.230 nan 0.000 0.439 31 G N -0.378 108.294 108.800 -0.212 0.000 2.421 31 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 31 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 31 G C 1.770 176.629 174.900 -0.068 0.000 1.143 31 G CA 0.701 45.731 45.100 -0.116 0.000 0.784 31 G HN 0.432 nan 8.290 nan 0.000 0.541 32 A N 0.402 123.191 122.820 -0.052 0.000 1.968 32 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 32 A C 2.503 180.094 177.584 0.012 0.000 1.169 32 A CA 2.220 54.256 52.037 -0.002 0.000 0.638 32 A CB -0.695 18.319 19.000 0.022 0.000 0.812 32 A HN 0.267 nan 8.150 nan 0.000 0.446 33 T N -0.389 114.177 114.554 0.020 0.000 2.777 33 T HA -0.105 4.244 4.350 -0.000 0.000 0.266 33 T C 1.833 176.545 174.700 0.020 0.000 1.040 33 T CA 1.556 63.693 62.100 0.061 0.000 1.141 33 T CB -0.361 68.598 68.868 0.151 0.000 0.868 33 T HN 0.140 nan 8.240 nan 0.000 0.444 34 V N 1.152 121.055 119.914 -0.019 0.000 2.427 34 V HA -0.075 4.044 4.120 -0.000 0.000 0.248 34 V C 2.319 178.408 176.094 -0.007 0.000 1.051 34 V CA 1.255 63.544 62.300 -0.019 0.000 1.048 34 V CB -0.541 31.252 31.823 -0.050 0.000 0.666 34 V HN 0.478 nan 8.190 nan 0.000 0.456 35 I N -0.484 120.079 120.570 -0.012 0.000 2.252 35 I HA -0.174 3.995 4.170 -0.000 0.000 0.245 35 I C 2.539 178.660 176.117 0.005 0.000 1.102 35 I CA 1.306 62.602 61.300 -0.008 0.000 1.385 35 I CB -0.332 37.661 38.000 -0.011 0.000 1.064 35 I HN 0.209 nan 8.210 nan 0.000 0.414 36 S N 0.664 116.371 115.700 0.012 0.000 2.368 36 S HA -0.128 4.341 4.470 -0.000 0.000 0.225 36 S C 2.197 176.810 174.600 0.022 0.000 1.030 36 S CA 1.383 59.593 58.200 0.017 0.000 0.999 36 S CB -0.273 62.939 63.200 0.020 0.000 0.844 36 S HN 0.535 nan 8.310 nan 0.000 0.459 37 A N 1.144 123.979 122.820 0.026 0.000 2.014 37 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 37 A C 2.333 179.944 177.584 0.044 0.000 1.163 37 A CA 1.305 53.363 52.037 0.035 0.000 0.652 37 A CB -0.708 18.314 19.000 0.037 0.000 0.808 37 A HN 0.492 nan 8.150 nan 0.000 0.449 38 V N -2.183 117.754 119.914 0.037 0.000 2.407 38 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 38 V C 2.190 178.302 176.094 0.030 0.000 1.041 38 V CA 1.615 63.940 62.300 0.041 0.000 1.040 38 V CB -0.982 30.859 31.823 0.030 0.000 0.671 38 V HN 0.400 nan 8.190 nan 0.000 0.455 39 L N 0.006 121.241 121.223 0.021 0.000 2.141 39 L HA -0.086 4.253 4.340 -0.000 0.000 0.209 39 L C 2.805 179.687 176.870 0.020 0.000 1.094 39 L CA 1.910 56.760 54.840 0.017 0.000 0.763 39 L CB -0.589 41.477 42.059 0.013 0.000 0.908 39 L HN 0.387 nan 8.230 nan 0.000 0.437 40 E N -0.042 120.173 120.200 0.025 0.000 2.072 40 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 40 E C 2.354 178.973 176.600 0.031 0.000 0.982 40 E CA 0.814 57.229 56.400 0.026 0.000 0.803 40 E CB 0.115 29.831 29.700 0.026 0.000 0.755 40 E HN 0.369 nan 8.360 nan 0.000 0.453 41 R N 0.172 120.698 120.500 0.042 0.000 2.090 41 R HA 0.027 4.367 4.340 -0.000 0.000 0.228 41 R C 2.169 178.492 176.300 0.039 0.000 1.110 41 R CA 1.016 57.147 56.100 0.052 0.000 0.973 41 R CB -0.082 30.268 30.300 0.084 0.000 0.869 41 R HN 0.058 nan 8.270 nan 0.000 0.440 42 A N 0.257 123.096 122.820 0.030 0.000 2.119 42 A HA 0.135 4.454 4.320 -0.000 0.000 0.216 42 A C 1.518 179.112 177.584 0.016 0.000 1.152 42 A CA 0.915 52.964 52.037 0.019 0.000 0.708 42 A CB -0.351 18.657 19.000 0.014 0.000 0.805 42 A HN 0.441 nan 8.150 nan 0.000 0.460 43 G N -1.467 107.344 108.800 0.018 0.000 2.176 43 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.252 43 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.252 43 G C 0.014 174.921 174.900 0.012 0.000 1.024 43 G CA 0.285 45.394 45.100 0.014 0.000 0.755 43 G HN 0.828 nan 8.290 nan 0.000 0.507 44 V N 0.284 120.205 119.914 0.012 0.000 2.513 44 V HA 0.821 4.941 4.120 -0.000 0.000 0.299 44 V C 0.861 176.960 176.094 0.010 0.000 1.035 44 V CA -0.221 62.084 62.300 0.010 0.000 0.889 44 V CB 1.678 33.506 31.823 0.008 0.000 0.988 44 V HN 1.039 nan 8.190 nan 0.000 0.440 45 A N 3.475 126.300 122.820 0.009 0.000 2.287 45 A HA 0.710 5.030 4.320 -0.000 0.000 0.273 45 A C 1.395 178.983 177.584 0.008 0.000 1.091 45 A CA 0.369 52.411 52.037 0.008 0.000 0.817 45 A CB 0.608 19.613 19.000 0.008 0.000 1.069 45 A HN 1.260 nan 8.150 nan 0.000 0.492 46 A N 0.599 123.424 122.820 0.008 0.000 1.929 46 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 46 A C 2.128 179.717 177.584 0.008 0.000 1.176 46 A CA 1.877 53.918 52.037 0.007 0.000 0.628 46 A CB -1.207 17.798 19.000 0.008 0.000 0.816 46 A HN 1.467 nan 8.150 nan 0.000 0.444 47 G N -0.130 108.674 108.800 0.008 0.000 2.501 47 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 47 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 47 G C 1.239 176.144 174.900 0.008 0.000 1.114 47 G CA 0.947 46.052 45.100 0.008 0.000 0.757 47 G HN 0.715 nan 8.290 nan 0.000 0.559 48 E N -0.233 119.972 120.200 0.008 0.000 2.371 48 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 48 E C 0.300 176.905 176.600 0.008 0.000 1.012 48 E CA -0.243 56.161 56.400 0.008 0.000 0.860 48 E CB 0.398 30.102 29.700 0.007 0.000 0.811 48 E HN 0.230 nan 8.360 nan 0.000 0.502 49 V N 2.670 122.588 119.914 0.008 0.000 2.508 49 V HA -0.031 4.089 4.120 -0.000 0.000 0.281 49 V C 0.859 176.960 176.094 0.012 0.000 1.041 49 V CA 0.256 62.560 62.300 0.007 0.000 1.016 49 V CB 0.928 32.752 31.823 0.002 0.000 0.984 49 V HN 0.143 nan 8.190 nan 0.000 0.478 50 N N 2.864 121.573 118.700 0.015 0.000 2.197 50 N HA 0.032 4.772 4.740 -0.000 0.000 0.184 50 N C 0.560 176.092 175.510 0.036 0.000 1.030 50 N CA 0.734 53.800 53.050 0.025 0.000 0.851 50 N CB 0.396 38.900 38.487 0.029 0.000 1.003 50 N HN 0.805 nan 8.380 nan 0.000 0.430 51 E N -0.500 119.720 120.200 0.032 0.000 2.393 51 E HA 0.485 4.834 4.350 -0.000 0.000 0.273 51 E C -1.746 174.841 176.600 -0.021 0.000 0.918 51 E CA -0.677 55.748 56.400 0.041 0.000 0.773 51 E CB 2.387 32.152 29.700 0.108 0.000 1.275 51 E HN -0.278 nan 8.360 nan 0.000 0.451 52 V N 3.715 123.593 119.914 -0.059 0.000 2.444 52 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 52 V C -0.578 175.336 176.094 -0.302 0.000 1.022 52 V CA -0.522 61.699 62.300 -0.132 0.000 0.850 52 V CB 1.300 33.069 31.823 -0.090 0.000 0.992 52 V HN 0.514 nan 8.190 nan 0.000 0.426 53 I N 6.503 126.829 120.570 -0.407 0.000 2.390 53 I HA 0.476 4.645 4.170 -0.000 0.000 0.283 53 I C -0.721 175.105 176.117 -0.484 0.000 1.016 53 I CA -0.210 60.649 61.300 -0.734 0.000 1.151 53 I CB 1.242 38.717 38.000 -0.875 0.000 1.293 53 I HN 0.323 nan 8.210 nan 0.000 0.458 54 L N 5.596 126.572 121.223 -0.413 0.000 2.349 54 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 54 L C 0.734 177.482 176.870 -0.204 0.000 0.996 54 L CA -0.650 54.043 54.840 -0.245 0.000 0.825 54 L CB 1.861 43.825 42.059 -0.160 0.000 1.243 54 L HN 0.651 nan 8.230 nan 0.000 0.412 55 G N 2.227 110.930 108.800 -0.162 0.000 2.441 55 G HA2 0.326 4.286 3.960 -0.000 0.000 0.243 55 G HA3 0.326 4.286 3.960 -0.000 0.000 0.243 55 G C -0.694 174.162 174.900 -0.074 0.000 1.281 55 G CA 0.067 45.106 45.100 -0.102 0.000 0.854 55 G HN 0.639 nan 8.290 nan 0.000 0.560 56 Q N 1.392 121.163 119.800 -0.048 0.000 2.443 56 Q HA 0.212 4.552 4.340 -0.000 0.000 0.241 56 Q C -0.216 175.770 176.000 -0.023 0.000 0.880 56 Q CA -0.681 55.100 55.803 -0.038 0.000 0.974 56 Q CB 1.798 30.517 28.738 -0.032 0.000 1.482 56 Q HN 0.321 nan 8.270 nan 0.000 0.448 57 V N 3.843 123.739 119.914 -0.029 0.000 2.725 57 V HA 0.063 4.183 4.120 -0.000 0.000 0.247 57 V C 0.705 176.789 176.094 -0.016 0.000 1.058 57 V CA 0.843 63.128 62.300 -0.024 0.000 1.080 57 V CB 0.194 31.994 31.823 -0.039 0.000 0.713 57 V HN 0.651 nan 8.190 nan 0.000 0.465 58 L N 1.950 123.164 121.223 -0.015 0.000 2.679 58 L HA 0.326 4.666 4.340 -0.000 0.000 0.238 58 L C -1.893 174.979 176.870 0.004 0.000 1.330 58 L CA -0.772 54.066 54.840 -0.005 0.000 0.935 58 L CB 1.111 43.169 42.059 -0.002 0.000 1.243 58 L HN 0.185 nan 8.230 nan 0.000 0.484 59 P HA 0.084 nan 4.420 nan 0.000 0.255 59 P C 0.702 178.012 177.300 0.016 0.000 1.248 59 P CA 0.072 63.179 63.100 0.012 0.000 0.807 59 P CB 0.386 32.091 31.700 0.008 0.000 1.150 60 A N 0.628 123.458 122.820 0.017 0.000 2.546 60 A HA 0.415 4.735 4.320 -0.000 0.000 0.243 60 A C 1.627 179.228 177.584 0.028 0.000 1.063 60 A CA 0.872 52.922 52.037 0.021 0.000 0.757 60 A CB -1.101 17.912 19.000 0.022 0.000 0.991 60 A HN 0.376 nan 8.150 nan 0.000 0.503 61 G N 1.343 110.160 108.800 0.028 0.000 2.253 61 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 61 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 61 G C 0.822 175.740 174.900 0.031 0.000 0.998 61 G CA 0.832 45.952 45.100 0.032 0.000 0.621 61 G HN 0.854 nan 8.290 nan 0.000 0.524 62 E N 0.606 120.823 120.200 0.027 0.000 2.435 62 E HA 0.403 4.753 4.350 -0.000 0.000 0.195 62 E C 1.399 177.996 176.600 -0.004 0.000 1.029 62 E CA 1.088 57.508 56.400 0.033 0.000 0.865 62 E CB -0.085 29.644 29.700 0.047 0.000 0.833 62 E HN 1.702 nan 8.360 nan 0.000 0.510 63 G N 0.661 109.454 108.800 -0.011 0.000 2.592 63 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.684 63 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.684 63 G C -0.894 173.982 174.900 -0.040 0.000 1.291 63 G CA -0.614 44.468 45.100 -0.030 0.000 0.891 63 G HN 0.204 nan 8.290 nan 0.000 0.544 64 Q N 0.087 119.863 119.800 -0.040 0.000 2.286 64 Q HA 0.202 4.542 4.340 -0.000 0.000 0.290 64 Q C 1.061 177.036 176.000 -0.043 0.000 1.049 64 Q CA 0.805 56.590 55.803 -0.030 0.000 0.923 64 Q CB 0.146 28.869 28.738 -0.025 0.000 1.183 64 Q HN 0.940 nan 8.270 nan 0.000 0.383 65 N N 3.575 122.263 118.700 -0.020 0.000 2.652 65 N HA -0.169 4.570 4.740 -0.000 0.000 0.281 65 N C -2.357 173.127 175.510 -0.044 0.000 1.084 65 N CA 0.048 53.093 53.050 -0.009 0.000 0.775 65 N CB -0.038 38.456 38.487 0.012 0.000 0.923 65 N HN 0.409 nan 8.380 nan 0.000 0.558 66 P HA -0.077 nan 4.420 nan 0.000 0.225 66 P C 1.158 178.429 177.300 -0.048 0.000 1.148 66 P CA 1.548 64.590 63.100 -0.097 0.000 0.779 66 P CB -0.014 31.663 31.700 -0.038 0.000 0.780 67 A N 0.441 123.242 122.820 -0.032 0.000 1.892 67 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 67 A C 2.438 180.004 177.584 -0.030 0.000 1.188 67 A CA 2.265 54.277 52.037 -0.041 0.000 0.631 67 A CB -1.186 17.778 19.000 -0.061 0.000 0.822 67 A HN 0.039 nan 8.150 nan 0.000 0.447 68 R N -0.066 120.421 120.500 -0.022 0.000 2.115 68 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 68 R C 2.236 178.514 176.300 -0.037 0.000 1.111 68 R CA 2.000 58.090 56.100 -0.017 0.000 0.976 68 R CB -0.565 29.730 30.300 -0.007 0.000 0.870 68 R HN 0.740 nan 8.270 nan 0.000 0.445 69 Q N -0.697 119.047 119.800 -0.092 0.000 2.016 69 Q HA -0.044 4.295 4.340 -0.000 0.000 0.200 69 Q C 2.163 178.190 176.000 0.045 0.000 0.978 69 Q CA 1.615 57.328 55.803 -0.150 0.000 0.833 69 Q CB -0.294 28.099 28.738 -0.575 0.000 0.895 69 Q HN 0.431 nan 8.270 nan 0.000 0.427 70 A N 1.293 124.176 122.820 0.106 0.000 1.948 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 70 A C 2.278 179.895 177.584 0.055 0.000 1.177 70 A CA 1.840 53.954 52.037 0.129 0.000 0.636 70 A CB -0.796 18.246 19.000 0.070 0.000 0.815 70 A HN 0.417 nan 8.150 nan 0.000 0.449 71 A N -1.045 121.788 122.820 0.022 0.000 1.872 71 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 71 A C 2.171 179.766 177.584 0.018 0.000 1.187 71 A CA 1.754 53.796 52.037 0.009 0.000 0.614 71 A CB -0.457 18.541 19.000 -0.004 0.000 0.826 71 A HN 0.411 nan 8.150 nan 0.000 0.442 72 M N -0.318 119.294 119.600 0.019 0.000 2.159 72 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 72 M C 2.064 178.384 176.300 0.033 0.000 1.063 72 M CA 1.894 57.206 55.300 0.021 0.000 1.110 72 M CB -1.045 31.562 32.600 0.013 0.000 1.374 72 M HN 0.542 nan 8.290 nan 0.000 0.411 73 K N 0.249 120.683 120.400 0.056 0.000 2.288 73 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 73 K C 1.831 178.455 176.600 0.041 0.000 1.048 73 K CA 1.036 57.360 56.287 0.062 0.000 0.956 73 K CB 0.062 32.624 32.500 0.104 0.000 0.746 73 K HN 0.228 nan 8.250 nan 0.000 0.461 74 A N 0.186 123.026 122.820 0.034 0.000 2.014 74 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 74 A C 1.590 179.184 177.584 0.018 0.000 1.163 74 A CA 1.203 53.254 52.037 0.022 0.000 0.652 74 A CB -0.506 18.503 19.000 0.015 0.000 0.808 74 A HN 0.536 nan 8.150 nan 0.000 0.449 75 G N -2.081 106.730 108.800 0.018 0.000 2.159 75 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.227 75 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.227 75 G C 0.134 175.041 174.900 0.011 0.000 0.986 75 G CA -0.017 45.092 45.100 0.014 0.000 0.651 75 G HN 0.814 nan 8.290 nan 0.000 0.523 76 V N 3.469 123.390 119.914 0.011 0.000 2.485 76 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 76 V C -0.459 175.642 176.094 0.010 0.000 1.022 76 V CA -0.463 61.842 62.300 0.009 0.000 1.067 76 V CB 0.768 32.595 31.823 0.006 0.000 0.967 76 V HN 0.343 nan 8.190 nan 0.000 0.479 77 P HA 0.068 nan 4.420 nan 0.000 0.274 77 P C 0.609 177.916 177.300 0.011 0.000 1.260 77 P CA -0.397 62.709 63.100 0.010 0.000 0.793 77 P CB 0.542 32.248 31.700 0.010 0.000 1.048 78 Q N -0.220 119.586 119.800 0.010 0.000 2.226 78 Q HA -0.226 4.113 4.340 -0.000 0.000 0.204 78 Q C 1.804 177.812 176.000 0.013 0.000 0.975 78 Q CA 1.505 57.314 55.803 0.010 0.000 0.866 78 Q CB -0.557 28.186 28.738 0.008 0.000 0.915 78 Q HN 0.486 nan 8.270 nan 0.000 0.440 79 E N 1.665 121.873 120.200 0.012 0.000 2.068 79 E HA -0.204 4.146 4.350 -0.000 0.000 0.207 79 E C 0.507 177.119 176.600 0.019 0.000 1.032 79 E CA 1.400 57.808 56.400 0.014 0.000 0.839 79 E CB -0.209 29.499 29.700 0.012 0.000 0.758 79 E HN 0.520 nan 8.360 nan 0.000 0.457 80 A N -0.025 122.808 122.820 0.021 0.000 2.366 80 A HA 0.302 4.622 4.320 -0.000 0.000 0.250 80 A C 0.423 178.030 177.584 0.039 0.000 1.099 80 A CA 0.239 52.294 52.037 0.029 0.000 0.794 80 A CB 0.254 19.268 19.000 0.024 0.000 1.056 80 A HN 0.425 nan 8.150 nan 0.000 0.499 81 T N -2.219 112.371 114.554 0.061 0.000 2.937 81 T HA 0.809 5.158 4.350 -0.000 0.000 0.283 81 T C -0.326 174.440 174.700 0.111 0.000 1.012 81 T CA -0.128 62.026 62.100 0.090 0.000 0.997 81 T CB 1.679 70.615 68.868 0.114 0.000 1.136 81 T HN 2.066 nan 8.240 nan 0.000 0.551 82 A N 0.959 123.873 122.820 0.156 0.000 2.555 82 A HA 0.668 4.987 4.320 -0.000 0.000 0.297 82 A C -1.686 176.039 177.584 0.235 0.000 1.060 82 A CA -1.132 50.978 52.037 0.121 0.000 0.710 82 A CB 1.203 20.216 19.000 0.022 0.000 1.282 82 A HN 1.047 nan 8.150 nan 0.000 0.399 83 W N 1.328 122.614 121.300 -0.022 0.000 3.118 83 W HA 0.758 5.418 4.660 -0.000 0.000 0.328 83 W C -0.238 176.266 176.519 -0.024 0.000 1.239 83 W CA -0.971 56.360 57.345 -0.023 0.000 1.176 83 W CB 1.060 30.506 29.460 -0.023 0.000 1.433 83 W HN 1.212 nan 8.180 nan 0.000 0.562 84 G N 1.568 110.473 108.800 0.176 0.000 2.434 84 G HA2 0.795 4.755 3.960 -0.000 0.000 0.330 84 G HA3 0.795 4.755 3.960 -0.000 0.000 0.330 84 G C -1.119 173.889 174.900 0.179 0.000 1.155 84 G CA -0.943 44.187 45.100 0.051 0.000 0.917 84 G HN 0.621 nan 8.290 nan 0.000 0.493 85 M N -0.410 119.229 119.600 0.065 0.000 2.603 85 M HA 0.596 5.076 4.480 -0.000 0.000 0.275 85 M C -1.638 174.691 176.300 0.049 0.000 1.226 85 M CA -1.155 54.221 55.300 0.127 0.000 0.870 85 M CB 2.204 34.939 32.600 0.225 0.000 1.716 85 M HN 0.301 nan 8.290 nan 0.000 0.482 86 N N 1.175 119.913 118.700 0.064 0.000 2.609 86 N HA 0.319 5.058 4.740 -0.000 0.000 0.268 86 N C -1.792 173.746 175.510 0.047 0.000 1.106 86 N CA -0.027 53.046 53.050 0.038 0.000 0.823 86 N CB 1.454 39.961 38.487 0.033 0.000 1.263 86 N HN 0.921 nan 8.380 nan 0.000 0.533 87 Q N 5.095 124.920 119.800 0.041 0.000 2.553 87 Q HA 0.352 4.692 4.340 -0.000 0.000 0.395 87 Q C -0.082 175.942 176.000 0.041 0.000 0.971 87 Q CA -0.392 55.443 55.803 0.052 0.000 1.090 87 Q CB -0.066 28.711 28.738 0.066 0.000 1.328 87 Q HN 0.669 nan 8.270 nan 0.000 0.413 91 S N 0.928 116.635 115.700 0.011 0.000 2.370 91 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 91 S C 2.475 177.051 174.600 -0.039 0.000 1.033 91 S CA 1.837 60.029 58.200 -0.014 0.000 1.011 91 S CB -0.449 62.736 63.200 -0.025 0.000 0.852 91 S HN 0.669 nan 8.310 nan 0.000 0.457 92 G N 1.204 109.986 108.800 -0.031 0.000 2.422 92 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 92 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 92 G C 1.358 176.234 174.900 -0.041 0.000 1.146 92 G CA 0.746 45.821 45.100 -0.042 0.000 0.769 92 G HN 0.416 nan 8.290 nan 0.000 0.547 93 L N 0.098 121.312 121.223 -0.014 0.000 2.209 93 L HA 0.317 4.657 4.340 -0.000 0.000 0.207 93 L C 2.593 179.430 176.870 -0.055 0.000 1.094 93 L CA 1.256 56.089 54.840 -0.012 0.000 0.790 93 L CB -0.338 41.742 42.059 0.036 0.000 0.932 93 L HN 0.145 nan 8.230 nan 0.000 0.447 94 R N 0.256 120.721 120.500 -0.058 0.000 2.092 94 R HA 0.023 4.363 4.340 -0.000 0.000 0.231 94 R C 2.173 178.367 176.300 -0.178 0.000 1.119 94 R CA 1.498 57.526 56.100 -0.119 0.000 0.970 94 R CB -0.911 29.359 30.300 -0.050 0.000 0.864 94 R HN 0.385 nan 8.270 nan 0.000 0.440 95 A N -0.044 122.686 122.820 -0.150 0.000 1.903 95 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 95 A C 2.317 179.783 177.584 -0.196 0.000 1.191 95 A CA 2.167 54.080 52.037 -0.206 0.000 0.638 95 A CB -0.970 17.902 19.000 -0.212 0.000 0.823 95 A HN 0.192 nan 8.150 nan 0.000 0.451 96 V N -0.383 119.437 119.914 -0.157 0.000 2.295 96 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 96 V C 3.054 179.034 176.094 -0.190 0.000 1.049 96 V CA 1.991 64.208 62.300 -0.138 0.000 1.024 96 V CB -1.320 30.452 31.823 -0.085 0.000 0.648 96 V HN 0.654 nan 8.190 nan 0.000 0.447 97 A N -0.176 122.466 122.820 -0.297 0.000 1.908 97 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 97 A C 2.208 179.509 177.584 -0.472 0.000 1.181 97 A CA 1.891 53.598 52.037 -0.549 0.000 0.627 97 A CB -0.544 17.806 19.000 -1.083 0.000 0.818 97 A HN 0.516 nan 8.150 nan 0.000 0.445 98 L N -0.767 120.259 121.223 -0.329 0.000 2.056 98 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 98 L C 2.847 179.684 176.870 -0.055 0.000 1.078 98 L CA 1.063 55.819 54.840 -0.139 0.000 0.749 98 L CB -0.794 41.273 42.059 0.013 0.000 0.901 98 L HN 0.460 nan 8.230 nan 0.000 0.433 99 G N -0.332 108.413 108.800 -0.091 0.000 2.440 99 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 99 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 99 G C 1.618 176.493 174.900 -0.041 0.000 1.154 99 G CA 0.743 45.811 45.100 -0.054 0.000 0.767 99 G HN 0.185 nan 8.290 nan 0.000 0.552 100 M N 0.430 119.986 119.600 -0.075 0.000 2.149 100 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 100 M C 2.411 178.693 176.300 -0.030 0.000 1.064 100 M CA 1.631 56.899 55.300 -0.054 0.000 1.102 100 M CB -0.682 31.871 32.600 -0.078 0.000 1.369 100 M HN 0.357 nan 8.290 nan 0.000 0.408 101 Q N -0.366 119.406 119.800 -0.046 0.000 2.046 101 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 101 Q C 2.003 178.016 176.000 0.022 0.000 0.975 101 Q CA 1.446 57.247 55.803 -0.003 0.000 0.836 101 Q CB -0.157 28.574 28.738 -0.013 0.000 0.896 101 Q HN 0.522 nan 8.270 nan 0.000 0.428 102 Q N 0.345 120.166 119.800 0.034 0.000 2.197 102 Q HA -0.202 4.138 4.340 -0.000 0.000 0.211 102 Q C 1.988 178.006 176.000 0.030 0.000 0.993 102 Q CA 1.506 57.337 55.803 0.045 0.000 0.883 102 Q CB -0.358 28.422 28.738 0.071 0.000 0.916 102 Q HN 0.500 nan 8.270 nan 0.000 0.418 103 I N -0.165 120.418 120.570 0.021 0.000 2.584 103 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 103 I C 2.215 178.344 176.117 0.020 0.000 1.145 103 I CA 0.660 61.971 61.300 0.018 0.000 1.462 103 I CB -0.322 37.685 38.000 0.012 0.000 1.102 103 I HN 0.019 nan 8.210 nan 0.000 0.433 104 A N 0.829 123.663 122.820 0.023 0.000 1.969 104 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 104 A C 2.206 179.807 177.584 0.028 0.000 1.169 104 A CA 2.056 54.111 52.037 0.029 0.000 0.635 104 A CB -0.984 18.040 19.000 0.040 0.000 0.810 104 A HN 0.489 nan 8.150 nan 0.000 0.445 105 T N -4.038 110.533 114.554 0.027 0.000 3.188 105 T HA 0.412 4.762 4.350 -0.000 0.000 0.250 105 T C 1.234 175.945 174.700 0.018 0.000 1.077 105 T CA 0.840 62.954 62.100 0.023 0.000 0.967 105 T CB -0.200 68.682 68.868 0.023 0.000 1.006 105 T HN 1.568 nan 8.240 nan 0.000 0.552 106 G N 1.952 110.763 108.800 0.018 0.000 2.233 106 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.270 106 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.270 106 G C 0.500 175.409 174.900 0.015 0.000 1.011 106 G CA 0.408 45.517 45.100 0.016 0.000 0.762 106 G HN 0.572 nan 8.290 nan 0.000 0.511 107 D N 0.033 120.444 120.400 0.018 0.000 2.347 107 D HA 0.392 5.032 4.640 -0.000 0.000 0.213 107 D C 1.376 177.691 176.300 0.024 0.000 0.985 107 D CA 1.461 55.472 54.000 0.018 0.000 0.879 107 D CB 0.380 41.191 40.800 0.020 0.000 0.919 107 D HN 0.945 nan 8.370 nan 0.000 0.526 108 A N -0.913 121.921 122.820 0.024 0.000 2.493 108 A HA 0.515 4.835 4.320 -0.000 0.000 0.300 108 A C 0.178 177.774 177.584 0.019 0.000 1.152 108 A CA -0.353 51.699 52.037 0.025 0.000 0.643 108 A CB 0.952 19.973 19.000 0.035 0.000 1.316 108 A HN -0.104 nan 8.150 nan 0.000 0.469 109 S N -1.042 114.669 115.700 0.017 0.000 2.807 109 S HA 0.468 4.938 4.470 -0.000 0.000 0.247 109 S C 0.146 174.752 174.600 0.010 0.000 1.078 109 S CA 0.520 58.727 58.200 0.013 0.000 0.867 109 S CB 0.162 63.368 63.200 0.011 0.000 0.797 109 S HN 0.499 nan 8.310 nan 0.000 0.515 110 I N 2.326 122.902 120.570 0.010 0.000 2.569 110 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 110 I C -1.497 174.622 176.117 0.003 0.000 1.088 110 I CA -0.572 60.730 61.300 0.005 0.000 1.047 110 I CB 2.103 40.105 38.000 0.005 0.000 1.237 110 I HN 0.087 nan 8.210 nan 0.000 0.421 111 I N 5.672 126.238 120.570 -0.007 0.000 2.892 111 I HA 0.511 4.681 4.170 -0.000 0.000 0.306 111 I C -0.470 175.628 176.117 -0.032 0.000 1.078 111 I CA -0.990 60.298 61.300 -0.019 0.000 1.032 111 I CB 2.452 40.437 38.000 -0.025 0.000 1.229 111 I HN 0.110 nan 8.210 nan 0.000 0.435 112 V N 3.070 122.953 119.914 -0.051 0.000 2.409 112 V HA 0.713 4.833 4.120 -0.000 0.000 0.290 112 V C -0.012 176.022 176.094 -0.099 0.000 1.017 112 V CA -0.529 61.736 62.300 -0.058 0.000 0.841 112 V CB 1.440 33.236 31.823 -0.046 0.000 1.003 112 V HN 0.877 nan 8.190 nan 0.000 0.426 113 A N 3.572 126.332 122.820 -0.099 0.000 2.355 113 A HA 1.066 5.386 4.320 -0.000 0.000 0.324 113 A C 0.270 177.789 177.584 -0.108 0.000 1.117 113 A CA 0.144 52.098 52.037 -0.139 0.000 0.785 113 A CB 1.953 20.867 19.000 -0.144 0.000 1.254 113 A HN 1.415 nan 8.150 nan 0.000 0.453 114 G N -0.551 108.172 108.800 -0.129 0.000 2.356 114 G HA2 0.628 4.588 3.960 -0.000 0.000 0.281 114 G HA3 0.628 4.588 3.960 -0.000 0.000 0.281 114 G C -0.376 174.459 174.900 -0.109 0.000 1.246 114 G CA 0.319 45.362 45.100 -0.095 0.000 0.889 114 G HN 1.738 nan 8.290 nan 0.000 0.486 115 G N -0.742 108.007 108.800 -0.085 0.000 2.672 115 G HA2 0.805 4.764 3.960 -0.000 0.000 0.292 115 G HA3 0.805 4.764 3.960 -0.000 0.000 0.292 115 G C -0.444 174.407 174.900 -0.082 0.000 1.375 115 G CA -0.139 44.909 45.100 -0.086 0.000 0.890 115 G HN 1.323 nan 8.290 nan 0.000 0.476 116 M N -0.706 118.845 119.600 -0.082 0.000 2.631 116 M HA 0.956 5.435 4.480 -0.000 0.000 0.288 116 M C -1.572 174.683 176.300 -0.075 0.000 1.260 116 M CA -1.024 54.223 55.300 -0.088 0.000 0.842 116 M CB 2.790 35.333 32.600 -0.095 0.000 1.743 116 M HN 0.418 nan 8.290 nan 0.000 0.461 117 E N 0.449 120.603 120.200 -0.078 0.000 2.506 117 E HA 0.359 4.708 4.350 -0.000 0.000 0.308 117 E C -2.032 174.543 176.600 -0.041 0.000 0.931 117 E CA 0.005 56.372 56.400 -0.055 0.000 0.800 117 E CB 2.274 31.938 29.700 -0.060 0.000 1.292 117 E HN 0.714 nan 8.360 nan 0.000 0.401 118 S N 5.144 120.833 115.700 -0.019 0.000 2.505 118 S HA 0.304 4.774 4.470 -0.000 0.000 0.280 118 S C 0.825 175.457 174.600 0.053 0.000 1.197 118 S CA -0.354 57.854 58.200 0.013 0.000 1.138 118 S CB 0.110 63.308 63.200 -0.004 0.000 1.010 118 S HN 0.676 nan 8.310 nan 0.000 0.480 119 M N 1.956 121.614 119.600 0.097 0.000 2.254 119 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 119 M C 2.250 178.740 176.300 0.317 0.000 1.066 119 M CA 0.963 56.369 55.300 0.176 0.000 1.123 119 M CB -0.416 32.282 32.600 0.162 0.000 1.388 119 M HN 0.512 nan 8.290 nan 0.000 0.425 120 S N 0.510 116.335 115.700 0.209 0.000 2.359 120 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 120 S C 1.784 176.378 174.600 -0.010 0.000 1.035 120 S CA 1.195 59.368 58.200 -0.046 0.000 1.018 120 S CB -0.110 63.017 63.200 -0.122 0.000 0.876 120 S HN 0.420 nan 8.310 nan 0.000 0.448 121 M N 0.933 120.551 119.600 0.030 0.000 2.618 121 M HA 0.253 4.733 4.480 -0.000 0.000 0.240 121 M C 0.785 177.117 176.300 0.053 0.000 1.123 121 M CA -0.080 55.240 55.300 0.032 0.000 1.060 121 M CB -1.411 31.204 32.600 0.025 0.000 1.535 121 M HN 0.154 nan 8.290 nan 0.000 0.507 122 A N 3.568 126.431 122.820 0.071 0.000 2.524 122 A HA 0.330 4.650 4.320 -0.000 0.000 0.250 122 A C -1.958 175.660 177.584 0.055 0.000 1.078 122 A CA -0.660 51.411 52.037 0.058 0.000 0.761 122 A CB -0.732 18.305 19.000 0.061 0.000 1.012 122 A HN 0.165 nan 8.150 nan 0.000 0.500 123 P HA 0.430 nan 4.420 nan 0.000 0.284 123 P C -0.796 176.514 177.300 0.018 0.000 1.287 123 P CA -0.494 62.655 63.100 0.082 0.000 0.824 123 P CB 0.679 32.429 31.700 0.085 0.000 1.180 124 H N -1.202 117.908 119.070 0.066 0.000 2.505 124 H HA 0.478 5.034 4.556 0.000 0.000 0.351 124 H C 0.330 175.702 175.328 0.073 0.000 1.151 124 H CA 0.315 56.405 56.048 0.070 0.000 1.339 124 H CB 0.335 30.137 29.762 0.066 0.000 1.483 124 H HN 0.648 nan 8.280 nan 0.000 0.558 125 C N 0.703 120.108 119.300 0.175 0.000 3.288 125 C HA 0.969 5.429 4.460 -0.000 0.000 0.318 125 C C -1.047 174.039 174.990 0.161 0.000 1.356 125 C CA -0.486 58.615 59.018 0.140 0.000 1.359 125 C CB 0.660 28.453 27.740 0.089 0.000 1.688 125 C HN 1.061 nan 8.230 nan 0.000 0.467 126 A N 0.788 123.696 122.820 0.146 0.000 2.589 126 A HA 0.696 5.016 4.320 -0.000 0.000 0.296 126 A C -1.334 176.296 177.584 0.076 0.000 1.062 126 A CA -0.245 51.877 52.037 0.142 0.000 0.686 126 A CB 0.860 20.003 19.000 0.239 0.000 1.282 126 A HN 1.486 nan 8.150 nan 0.000 0.404 127 H N 2.667 121.721 119.070 -0.028 0.000 2.723 127 H HA 0.550 5.105 4.556 -0.000 0.000 0.294 127 H C -0.800 174.452 175.328 -0.127 0.000 1.079 127 H CA 0.044 56.058 56.048 -0.057 0.000 1.411 127 H CB 0.672 30.408 29.762 -0.043 0.000 1.439 127 H HN 0.522 nan 8.280 nan 0.000 0.474 128 L N 4.975 125.836 121.223 -0.604 0.000 3.298 128 L HA 0.237 4.577 4.340 -0.000 0.000 0.296 128 L C 2.133 178.733 176.870 -0.450 0.000 1.237 128 L CA -0.147 54.393 54.840 -0.500 0.000 1.038 128 L CB 0.337 42.211 42.059 -0.308 0.000 1.423 128 L HN 0.516 nan 8.230 nan 0.000 0.605 129 R N 0.772 120.910 120.500 -0.604 0.000 2.092 129 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 129 R C 2.248 178.429 176.300 -0.200 0.000 1.119 129 R CA 1.484 57.410 56.100 -0.289 0.000 0.970 129 R CB -0.229 29.997 30.300 -0.125 0.000 0.864 129 R HN 0.395 nan 8.270 nan 0.000 0.440 130 G N 0.112 108.771 108.800 -0.236 0.000 2.471 130 G HA2 0.124 4.084 3.960 -0.000 0.000 0.219 130 G HA3 0.124 4.084 3.960 -0.000 0.000 0.219 130 G C 0.562 175.391 174.900 -0.119 0.000 1.125 130 G CA 0.553 45.592 45.100 -0.101 0.000 0.775 130 G HN 0.612 nan 8.290 nan 0.000 0.548 131 G N -1.898 106.790 108.800 -0.187 0.000 2.781 131 G HA2 0.042 4.002 3.960 -0.000 0.000 0.683 131 G HA3 0.042 4.002 3.960 -0.000 0.000 0.683 131 G C -0.673 174.122 174.900 -0.175 0.000 1.390 131 G CA -0.411 44.590 45.100 -0.164 0.000 0.850 131 G HN 0.925 nan 8.290 nan 0.000 0.557 132 V N 2.502 122.319 119.914 -0.161 0.000 2.289 132 V HA 0.306 4.426 4.120 -0.000 0.000 0.272 132 V C 1.363 177.438 176.094 -0.031 0.000 1.026 132 V CA -0.537 61.691 62.300 -0.120 0.000 0.807 132 V CB 1.133 32.841 31.823 -0.191 0.000 1.044 132 V HN 0.786 nan 8.190 nan 0.000 0.443 133 K N 3.078 123.466 120.400 -0.020 0.000 2.074 133 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 133 K C 0.581 177.191 176.600 0.017 0.000 1.048 133 K CA 1.740 58.026 56.287 -0.003 0.000 0.926 133 K CB 0.086 32.585 32.500 -0.002 0.000 0.713 133 K HN 0.767 nan 8.250 nan 0.000 0.444 134 M N -2.943 116.675 119.600 0.030 0.000 2.643 134 M HA 0.430 4.910 4.480 -0.000 0.000 0.276 134 M C -1.146 175.193 176.300 0.065 0.000 1.200 134 M CA 0.096 55.423 55.300 0.046 0.000 0.863 134 M CB 2.355 34.975 32.600 0.033 0.000 1.711 134 M HN 0.262 nan 8.290 nan 0.000 0.492 135 G N 1.865 110.711 108.800 0.075 0.000 2.619 135 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.686 135 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.686 135 G C -1.701 173.276 174.900 0.128 0.000 1.256 135 G CA -0.505 44.645 45.100 0.083 0.000 0.826 135 G HN 0.955 nan 8.290 nan 0.000 0.619 136 D N -0.171 120.281 120.400 0.086 0.000 2.382 136 D HA 0.592 5.232 4.640 -0.000 0.000 0.240 136 D C 0.635 177.030 176.300 0.158 0.000 1.146 136 D CA 1.075 55.107 54.000 0.053 0.000 0.897 136 D CB 0.554 41.350 40.800 -0.006 0.000 1.197 136 D HN 0.720 nan 8.370 nan 0.000 0.432 137 F N -2.119 117.842 119.950 0.018 0.000 2.650 137 F HA 0.577 5.104 4.527 0.000 0.000 0.320 137 F C -0.634 175.184 175.800 0.031 0.000 1.091 137 F CA -1.309 56.706 58.000 0.025 0.000 0.962 137 F CB 1.315 40.329 39.000 0.023 0.000 1.363 137 F HN -0.131 nan 8.300 nan 0.000 0.482 138 K N 2.426 122.965 120.400 0.231 0.000 2.213 138 K HA 0.420 4.740 4.320 -0.000 0.000 0.270 138 K C -0.802 175.928 176.600 0.217 0.000 1.002 138 K CA -0.809 55.550 56.287 0.120 0.000 0.868 138 K CB 1.487 34.064 32.500 0.128 0.000 1.093 138 K HN 0.548 nan 8.250 nan 0.000 0.454 139 M N 4.211 123.879 119.600 0.113 0.000 2.120 139 M HA 0.250 4.730 4.480 -0.000 0.000 0.354 139 M C -0.160 176.285 176.300 0.240 0.000 1.287 139 M CA -0.396 55.025 55.300 0.200 0.000 1.103 139 M CB 0.208 32.891 32.600 0.138 0.000 1.623 139 M HN 0.442 nan 8.290 nan 0.000 0.471 140 I N 2.833 123.525 120.570 0.204 0.000 2.342 140 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 140 I C 0.678 176.799 176.117 0.007 0.000 1.010 140 I CA -0.381 60.992 61.300 0.122 0.000 1.308 140 I CB 0.822 38.874 38.000 0.086 0.000 1.400 140 I HN 0.477 nan 8.210 nan 0.000 0.488 141 D N 5.218 125.551 120.400 -0.113 0.000 2.348 141 D HA -0.029 4.611 4.640 -0.000 0.000 0.259 141 D C 1.453 177.648 176.300 -0.175 0.000 1.296 141 D CA 0.077 53.822 54.000 -0.425 0.000 0.931 141 D CB 0.930 41.580 40.800 -0.250 0.000 1.067 141 D HN 0.726 nan 8.370 nan 0.000 0.503 142 T N 1.363 115.827 114.554 -0.150 0.000 2.803 142 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 142 T C 2.019 176.695 174.700 -0.039 0.000 1.052 142 T CA 0.902 62.968 62.100 -0.057 0.000 1.136 142 T CB -0.252 68.598 68.868 -0.029 0.000 0.864 142 T HN 0.497 nan 8.240 nan 0.000 0.467 143 M N 0.413 119.990 119.600 -0.039 0.000 2.149 143 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 143 M C 1.622 177.920 176.300 -0.004 0.000 1.064 143 M CA 1.815 57.108 55.300 -0.011 0.000 1.102 143 M CB -0.229 32.381 32.600 0.016 0.000 1.369 143 M HN 0.207 nan 8.290 nan 0.000 0.408 144 I N -0.128 120.446 120.570 0.006 0.000 2.400 144 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 144 I C 2.274 178.410 176.117 0.032 0.000 1.109 144 I CA 1.089 62.424 61.300 0.059 0.000 1.425 144 I CB -1.516 36.545 38.000 0.102 0.000 1.094 144 I HN 0.262 nan 8.210 nan 0.000 0.425 145 K N 1.704 122.109 120.400 0.009 0.000 2.007 145 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 145 K C 1.429 178.013 176.600 -0.026 0.000 1.047 145 K CA 1.665 57.951 56.287 -0.002 0.000 0.937 145 K CB -0.104 32.395 32.500 -0.001 0.000 0.718 145 K HN 0.165 nan 8.250 nan 0.000 0.438 146 D N -1.550 118.833 120.400 -0.028 0.000 2.346 146 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 146 D C 1.498 177.775 176.300 -0.038 0.000 1.001 146 D CA 0.973 54.952 54.000 -0.035 0.000 0.871 146 D CB 0.407 41.192 40.800 -0.025 0.000 0.943 146 D HN 0.416 nan 8.370 nan 0.000 0.518 147 G N -0.095 108.682 108.800 -0.037 0.000 2.641 147 G HA2 0.110 4.070 3.960 -0.000 0.000 0.207 147 G HA3 0.110 4.070 3.960 -0.000 0.000 0.207 147 G C 1.342 176.200 174.900 -0.070 0.000 1.137 147 G CA -0.048 45.024 45.100 -0.047 0.000 0.824 147 G HN 0.193 nan 8.290 nan 0.000 0.547 148 L N 0.472 121.642 121.223 -0.088 0.000 2.920 148 L HA 0.282 4.622 4.340 -0.000 0.000 0.257 148 L C 0.057 176.731 176.870 -0.326 0.000 1.150 148 L CA 0.148 54.848 54.840 -0.234 0.000 0.959 148 L CB 1.186 43.107 42.059 -0.231 0.000 1.321 148 L HN -0.068 nan 8.230 nan 0.000 0.555 149 T N 0.242 114.719 114.554 -0.128 0.000 2.749 149 T HA 0.155 4.504 4.350 -0.000 0.000 0.287 149 T C -0.475 174.188 174.700 -0.062 0.000 0.970 149 T CA -0.359 61.707 62.100 -0.056 0.000 0.980 149 T CB 1.689 70.568 68.868 0.019 0.000 0.924 149 T HN -0.036 nan 8.240 nan 0.000 0.456 150 D N 2.324 122.707 120.400 -0.029 0.000 2.493 150 D HA 0.204 4.844 4.640 -0.000 0.000 0.240 150 D C 1.017 177.225 176.300 -0.154 0.000 1.142 150 D CA -0.027 53.952 54.000 -0.036 0.000 0.872 150 D CB 0.624 41.434 40.800 0.016 0.000 1.173 150 D HN 0.571 nan 8.370 nan 0.000 0.467 151 A N 3.254 125.859 122.820 -0.358 0.000 2.208 151 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 151 A C 1.085 178.269 177.584 -0.667 0.000 1.161 151 A CA 0.503 52.186 52.037 -0.590 0.000 0.782 151 A CB -0.334 18.174 19.000 -0.821 0.000 0.816 151 A HN 0.598 nan 8.150 nan 0.000 0.477 152 F N -3.012 116.884 119.950 -0.090 0.000 2.479 152 F HA 0.197 4.724 4.527 -0.000 0.000 0.280 152 F C 1.724 177.323 175.800 -0.334 0.000 0.982 152 F CA 0.576 58.472 58.000 -0.174 0.000 1.276 152 F CB -0.431 38.514 39.000 -0.092 0.000 1.137 152 F HN 0.159 nan 8.300 nan 0.000 0.660 153 Y N 0.156 120.356 120.300 -0.167 0.000 2.500 153 Y HA 0.345 4.894 4.550 -0.000 0.000 0.270 153 Y C 1.913 177.576 175.900 -0.395 0.000 1.134 153 Y CA 0.301 58.171 58.100 -0.383 0.000 1.293 153 Y CB -0.254 37.719 38.460 -0.812 0.000 1.063 153 Y HN 0.213 nan 8.280 nan 0.000 0.534 154 G N 0.033 108.711 108.800 -0.204 0.000 2.147 154 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.244 154 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.244 154 G C -0.350 174.570 174.900 0.033 0.000 1.005 154 G CA 0.396 45.446 45.100 -0.083 0.000 0.713 154 G HN 0.425 nan 8.290 nan 0.000 0.515 155 Y N -1.408 118.965 120.300 0.122 0.000 2.598 155 Y HA 0.828 5.378 4.550 -0.000 0.000 0.340 155 Y C 0.325 176.285 175.900 0.101 0.000 1.038 155 Y CA -3.043 55.128 58.100 0.118 0.000 1.100 155 Y CB 0.560 39.083 38.460 0.106 0.000 1.281 155 Y HN 0.269 nan 8.280 nan 0.000 0.488 156 H N 2.225 121.475 119.070 0.301 0.000 2.671 156 H HA 0.146 4.702 4.556 -0.000 0.000 0.372 156 H C 0.920 176.271 175.328 0.038 0.000 1.227 156 H CA 0.020 56.162 56.048 0.157 0.000 1.426 156 H CB 1.190 31.059 29.762 0.177 0.000 1.480 156 H HN 0.810 nan 8.280 nan 0.000 0.611 157 M N 2.178 121.640 119.600 -0.230 0.000 2.460 157 M HA -0.066 4.413 4.480 -0.000 0.000 0.263 157 M C 2.100 178.129 176.300 -0.451 0.000 1.071 157 M CA 1.078 56.302 55.300 -0.126 0.000 1.096 157 M CB -1.175 31.450 32.600 0.041 0.000 1.408 157 M HN 0.728 nan 8.290 nan 0.000 0.463 158 G N -0.663 107.754 108.800 -0.639 0.000 2.650 158 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.214 158 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.214 158 G C 1.444 175.685 174.900 -1.098 0.000 1.136 158 G CA 0.776 44.845 45.100 -1.718 0.000 0.789 158 G HN 0.408 nan 8.290 nan 0.000 0.536 159 T N 0.514 114.679 114.554 -0.648 0.000 3.044 159 T HA -0.047 4.303 4.350 -0.000 0.000 0.255 159 T C 2.776 177.136 174.700 -0.567 0.000 1.073 159 T CA 1.439 63.213 62.100 -0.543 0.000 1.125 159 T CB -0.141 68.338 68.868 -0.649 0.000 0.908 159 T HN 0.490 nan 8.240 nan 0.000 0.480 160 T N 0.839 115.133 114.554 -0.434 0.000 2.915 160 T HA 0.096 4.446 4.350 -0.000 0.000 0.269 160 T C 2.157 176.649 174.700 -0.347 0.000 1.071 160 T CA 0.917 62.850 62.100 -0.279 0.000 1.132 160 T CB -0.389 68.411 68.868 -0.113 0.000 0.878 160 T HN 0.291 nan 8.240 nan 0.000 0.479 161 A N 1.211 123.683 122.820 -0.581 0.000 2.119 161 A HA 0.084 4.403 4.320 -0.000 0.000 0.216 161 A C 2.382 179.767 177.584 -0.333 0.000 1.152 161 A CA 0.613 52.314 52.037 -0.560 0.000 0.708 161 A CB -0.251 18.084 19.000 -1.108 0.000 0.805 161 A HN 0.438 nan 8.150 nan 0.000 0.460 162 E N 0.562 120.572 120.200 -0.316 0.000 2.112 162 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 162 E C 1.342 177.852 176.600 -0.151 0.000 0.979 162 E CA 0.665 56.952 56.400 -0.189 0.000 0.814 162 E CB -0.352 29.239 29.700 -0.181 0.000 0.762 162 E HN 0.529 nan 8.360 nan 0.000 0.460 163 N N 0.773 119.360 118.700 -0.188 0.000 2.104 163 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 163 N C 1.941 177.419 175.510 -0.052 0.000 1.024 163 N CA 0.913 53.887 53.050 -0.126 0.000 0.853 163 N CB -0.357 38.044 38.487 -0.143 0.000 1.008 163 N HN 0.003 nan 8.380 nan 0.000 0.424 164 V N 0.773 120.655 119.914 -0.053 0.000 2.649 164 V HA 0.037 4.157 4.120 -0.000 0.000 0.248 164 V C 2.173 178.315 176.094 0.080 0.000 1.054 164 V CA 1.251 63.576 62.300 0.042 0.000 1.073 164 V CB -0.685 31.122 31.823 -0.026 0.000 0.699 164 V HN 0.267 nan 8.190 nan 0.000 0.463 165 A N -0.215 122.603 122.820 -0.003 0.000 2.015 165 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 165 A C 2.262 179.872 177.584 0.043 0.000 1.163 165 A CA 1.589 53.636 52.037 0.017 0.000 0.646 165 A CB -0.263 18.724 19.000 -0.022 0.000 0.806 165 A HN 0.532 nan 8.150 nan 0.000 0.448 166 K N -1.182 119.232 120.400 0.022 0.000 2.166 166 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 166 K C 2.178 178.787 176.600 0.016 0.000 1.052 166 K CA 0.902 57.195 56.287 0.010 0.000 0.969 166 K CB -0.035 32.455 32.500 -0.018 0.000 0.761 166 K HN 0.513 nan 8.250 nan 0.000 0.459 167 Q N -0.947 118.878 119.800 0.041 0.000 2.311 167 Q HA -0.099 4.240 4.340 -0.000 0.000 0.203 167 Q C 0.352 176.281 176.000 -0.119 0.000 0.954 167 Q CA 0.967 56.754 55.803 -0.026 0.000 0.885 167 Q CB 0.301 29.042 28.738 0.005 0.000 0.963 167 Q HN 0.348 nan 8.270 nan 0.000 0.471 168 W N 0.311 121.584 121.300 -0.045 0.000 2.966 168 W HA 0.260 4.920 4.660 -0.000 0.000 0.406 168 W C -0.179 176.322 176.519 -0.031 0.000 1.027 168 W CA -0.380 56.942 57.345 -0.039 0.000 1.930 168 W CB 0.508 29.942 29.460 -0.044 0.000 1.144 168 W HN 0.051 nan 8.180 nan 0.000 0.626 169 Q N 0.597 120.468 119.800 0.119 0.000 2.435 169 Q HA -0.224 4.116 4.340 -0.000 0.000 0.286 169 Q C -0.299 175.750 176.000 0.081 0.000 1.229 169 Q CA 0.550 56.394 55.803 0.068 0.000 0.884 169 Q CB -1.888 26.869 28.738 0.033 0.000 1.245 169 Q HN 0.361 nan 8.270 nan 0.000 0.488 170 L N 1.368 122.647 121.223 0.095 0.000 2.342 170 L HA 0.185 4.525 4.340 -0.000 0.000 0.285 170 L C 1.166 178.064 176.870 0.046 0.000 1.095 170 L CA -0.280 54.601 54.840 0.068 0.000 0.843 170 L CB 0.540 42.628 42.059 0.048 0.000 1.201 170 L HN 0.173 nan 8.230 nan 0.000 0.445 171 S N 2.372 118.099 115.700 0.045 0.000 2.634 171 S HA 0.185 4.655 4.470 -0.000 0.000 0.261 171 S C 1.032 175.657 174.600 0.042 0.000 1.271 171 S CA -0.617 57.606 58.200 0.039 0.000 0.985 171 S CB 1.318 64.540 63.200 0.036 0.000 0.968 171 S HN 0.653 nan 8.310 nan 0.000 0.568 172 R N 0.563 121.086 120.500 0.040 0.000 2.115 172 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 172 R C 1.148 177.478 176.300 0.051 0.000 1.111 172 R CA 1.955 58.082 56.100 0.045 0.000 0.976 172 R CB -0.931 29.392 30.300 0.039 0.000 0.870 172 R HN 0.781 nan 8.270 nan 0.000 0.445 173 D N -0.293 120.135 120.400 0.046 0.000 2.277 173 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 173 D C 1.251 177.587 176.300 0.060 0.000 0.962 173 D CA 0.639 54.668 54.000 0.048 0.000 0.865 173 D CB 0.053 40.876 40.800 0.039 0.000 0.939 173 D HN 0.488 nan 8.370 nan 0.000 0.510 174 E N 0.745 120.983 120.200 0.063 0.000 2.158 174 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 174 E C 1.705 178.367 176.600 0.102 0.000 0.982 174 E CA 0.429 56.875 56.400 0.077 0.000 0.823 174 E CB 0.282 30.020 29.700 0.064 0.000 0.766 174 E HN 0.249 nan 8.360 nan 0.000 0.468 175 Q N 0.034 119.886 119.800 0.088 0.000 2.269 175 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 175 Q C 1.273 177.359 176.000 0.142 0.000 0.946 175 Q CA 0.940 56.807 55.803 0.107 0.000 0.877 175 Q CB 0.279 29.064 28.738 0.079 0.000 0.963 175 Q HN 0.184 nan 8.270 nan 0.000 0.472 176 D N 0.509 120.973 120.400 0.107 0.000 2.269 176 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 176 D C 1.594 177.948 176.300 0.091 0.000 0.963 176 D CA 0.890 54.945 54.000 0.092 0.000 0.864 176 D CB 0.041 40.879 40.800 0.064 0.000 0.936 176 D HN 0.227 nan 8.370 nan 0.000 0.505 177 A N 0.215 123.098 122.820 0.104 0.000 1.872 177 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 177 A C 2.002 179.654 177.584 0.113 0.000 1.187 177 A CA 0.670 52.761 52.037 0.091 0.000 0.614 177 A CB -0.930 18.124 19.000 0.090 0.000 0.826 177 A HN 0.246 nan 8.150 nan 0.000 0.442 178 F N 0.781 120.745 119.950 0.024 0.000 2.293 178 F HA 0.027 4.553 4.527 -0.000 0.000 0.300 178 F C 2.338 178.149 175.800 0.020 0.000 1.086 178 F CA 0.891 58.905 58.000 0.023 0.000 1.375 178 F CB -0.086 38.930 39.000 0.027 0.000 1.045 178 F HN 0.246 nan 8.300 nan 0.000 0.516 179 A N -0.529 122.411 122.820 0.199 0.000 1.874 179 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 179 A C 2.252 179.840 177.584 0.008 0.000 1.189 179 A CA 1.412 53.520 52.037 0.119 0.000 0.615 179 A CB -1.217 17.864 19.000 0.136 0.000 0.830 179 A HN 0.170 nan 8.150 nan 0.000 0.443 180 V N 0.154 120.072 119.914 0.008 0.000 2.287 180 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 180 V C 2.974 179.032 176.094 -0.060 0.000 1.053 180 V CA 2.109 64.397 62.300 -0.020 0.000 1.027 180 V CB -1.118 30.701 31.823 -0.006 0.000 0.646 180 V HN 0.589 nan 8.190 nan 0.000 0.447 181 A N -0.979 121.787 122.820 -0.090 0.000 2.067 181 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 181 A C 2.488 179.952 177.584 -0.200 0.000 1.156 181 A CA 1.643 53.600 52.037 -0.133 0.000 0.683 181 A CB -0.438 18.480 19.000 -0.136 0.000 0.808 181 A HN 0.508 nan 8.150 nan 0.000 0.455 182 S N -0.775 114.769 115.700 -0.260 0.000 2.357 182 S HA -0.167 4.303 4.470 -0.000 0.000 0.221 182 S C 2.087 176.619 174.600 -0.115 0.000 1.031 182 S CA 1.272 59.324 58.200 -0.246 0.000 0.982 182 S CB -0.377 62.663 63.200 -0.267 0.000 0.853 182 S HN 0.558 nan 8.310 nan 0.000 0.458 183 Q N 1.298 121.048 119.800 -0.084 0.000 2.135 183 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 183 Q C 1.975 177.929 176.000 -0.077 0.000 0.981 183 Q CA 1.607 57.371 55.803 -0.065 0.000 0.856 183 Q CB -0.756 27.947 28.738 -0.057 0.000 0.902 183 Q HN 0.724 nan 8.270 nan 0.000 0.425 184 N N 0.198 118.850 118.700 -0.079 0.000 2.135 184 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 184 N C 1.733 177.198 175.510 -0.075 0.000 1.027 184 N CA 0.460 53.465 53.050 -0.075 0.000 0.849 184 N CB 0.044 38.492 38.487 -0.065 0.000 1.002 184 N HN 0.150 nan 8.380 nan 0.000 0.425 185 K N 0.888 121.238 120.400 -0.083 0.000 2.103 185 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 185 K C 2.007 178.576 176.600 -0.051 0.000 1.048 185 K CA 1.121 57.360 56.287 -0.079 0.000 0.930 185 K CB -0.049 32.393 32.500 -0.097 0.000 0.716 185 K HN 0.162 nan 8.250 nan 0.000 0.444 186 A N 1.034 123.842 122.820 -0.019 0.000 1.930 186 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 186 A C 1.932 179.544 177.584 0.047 0.000 1.176 186 A CA 0.958 53.039 52.037 0.075 0.000 0.632 186 A CB -0.144 18.899 19.000 0.072 0.000 0.819 186 A HN 0.217 nan 8.150 nan 0.000 0.445 187 E N -0.066 120.093 120.200 -0.068 0.000 2.358 187 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 187 E C 1.882 178.427 176.600 -0.092 0.000 1.010 187 E CA 0.719 57.025 56.400 -0.156 0.000 0.856 187 E CB -0.023 29.532 29.700 -0.241 0.000 0.795 187 E HN 0.533 nan 8.360 nan 0.000 0.504 188 A N 0.719 123.496 122.820 -0.072 0.000 1.935 188 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 188 A C 2.284 179.811 177.584 -0.096 0.000 1.178 188 A CA 1.097 53.091 52.037 -0.072 0.000 0.640 188 A CB -0.240 18.716 19.000 -0.073 0.000 0.825 188 A HN 0.285 nan 8.150 nan 0.000 0.447 189 A N -0.287 122.447 122.820 -0.144 0.000 1.897 189 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 189 A C 2.196 179.616 177.584 -0.273 0.000 1.181 189 A CA 1.710 53.556 52.037 -0.319 0.000 0.620 189 A CB -0.573 18.055 19.000 -0.620 0.000 0.821 189 A HN 0.646 nan 8.150 nan 0.000 0.443 190 Q N 0.033 119.829 119.800 -0.006 0.000 2.084 190 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 190 Q C 1.828 177.889 176.000 0.102 0.000 0.978 190 Q CA 1.888 57.829 55.803 0.230 0.000 0.844 190 Q CB -0.164 28.761 28.738 0.313 0.000 0.898 190 Q HN 0.605 nan 8.270 nan 0.000 0.426 191 K N -0.058 120.373 120.400 0.051 0.000 2.155 191 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 191 K C 0.975 177.579 176.600 0.007 0.000 1.052 191 K CA 1.241 57.553 56.287 0.043 0.000 0.948 191 K CB 0.162 32.685 32.500 0.039 0.000 0.728 191 K HN 0.293 nan 8.250 nan 0.000 0.448 192 D N -0.686 119.696 120.400 -0.031 0.000 2.340 192 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 192 D C 0.976 177.245 176.300 -0.052 0.000 1.039 192 D CA 0.643 54.615 54.000 -0.046 0.000 0.866 192 D CB 0.666 41.424 40.800 -0.071 0.000 0.913 192 D HN 0.380 nan 8.370 nan 0.000 0.523 193 G N 0.887 109.660 108.800 -0.045 0.000 2.175 193 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.244 193 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.244 193 G C 1.232 176.090 174.900 -0.070 0.000 0.982 193 G CA -0.014 45.070 45.100 -0.028 0.000 0.641 193 G HN 0.331 nan 8.290 nan 0.000 0.527 194 R N -0.811 119.579 120.500 -0.183 0.000 2.328 194 R HA 0.122 4.461 4.340 -0.000 0.000 0.207 194 R C 1.475 177.591 176.300 -0.306 0.000 1.056 194 R CA 0.996 56.940 56.100 -0.260 0.000 1.016 194 R CB -0.265 29.823 30.300 -0.353 0.000 0.872 194 R HN 0.459 nan 8.270 nan 0.000 0.471 195 F N 0.200 120.122 119.950 -0.046 0.000 2.714 195 F HA 0.125 4.652 4.527 -0.000 0.000 0.294 195 F C 2.129 177.857 175.800 -0.120 0.000 1.120 195 F CA -0.126 57.826 58.000 -0.079 0.000 1.398 195 F CB -0.171 38.799 39.000 -0.049 0.000 1.120 195 F HN -0.151 nan 8.300 nan 0.000 0.589 196 K N 0.996 121.436 120.400 0.067 0.000 2.001 196 K HA -0.262 4.058 4.320 -0.000 0.000 0.223 196 K C 1.602 178.159 176.600 -0.072 0.000 1.055 196 K CA 2.541 58.834 56.287 0.011 0.000 0.965 196 K CB -0.285 32.220 32.500 0.008 0.000 0.730 196 K HN 0.024 nan 8.250 nan 0.000 0.449 197 D N 0.110 120.437 120.400 -0.121 0.000 2.116 197 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 197 D C 1.857 177.811 176.300 -0.577 0.000 0.998 197 D CA 1.876 55.750 54.000 -0.210 0.000 0.836 197 D CB -0.305 40.464 40.800 -0.051 0.000 0.951 197 D HN 0.660 nan 8.370 nan 0.000 0.449 198 E N 0.231 119.885 120.200 -0.911 0.000 2.358 198 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 198 E C 0.581 176.967 176.600 -0.357 0.000 1.010 198 E CA 0.176 55.942 56.400 -1.057 0.000 0.856 198 E CB 0.018 29.202 29.700 -0.861 0.000 0.795 198 E HN 0.228 nan 8.360 nan 0.000 0.504 199 I N 2.467 122.918 120.570 -0.199 0.000 2.352 199 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 199 I C -0.356 175.734 176.117 -0.045 0.000 1.036 199 I CA -0.640 60.613 61.300 -0.077 0.000 1.336 199 I CB 1.729 39.716 38.000 -0.023 0.000 1.407 199 I HN -0.025 nan 8.210 nan 0.000 0.497 200 V N 9.877 129.784 119.914 -0.011 0.000 2.465 200 V HA 0.373 4.493 4.120 -0.000 0.000 0.279 200 V C -2.016 174.116 176.094 0.064 0.000 1.045 200 V CA -1.884 60.431 62.300 0.024 0.000 0.938 200 V CB 1.463 33.306 31.823 0.032 0.000 0.986 200 V HN 0.530 nan 8.190 nan 0.000 0.467 201 P HA 0.151 nan 4.420 nan 0.000 0.268 201 P C -1.291 176.107 177.300 0.164 0.000 1.208 201 P CA 0.171 63.335 63.100 0.107 0.000 0.777 201 P CB 0.255 31.990 31.700 0.059 0.000 0.875 202 F N 2.805 122.779 119.950 0.041 0.000 2.495 202 F HA 0.453 4.980 4.527 -0.000 0.000 0.327 202 F C -0.754 175.065 175.800 0.033 0.000 1.103 202 F CA -1.171 56.824 58.000 -0.008 0.000 0.949 202 F CB 0.952 39.883 39.000 -0.116 0.000 1.142 202 F HN 0.060 nan 8.300 nan 0.000 0.457 203 I N 7.341 127.346 120.570 -0.942 0.000 2.281 203 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 203 I C -0.367 175.195 176.117 -0.925 0.000 1.085 203 I CA -0.549 60.348 61.300 -0.672 0.000 1.257 203 I CB 0.640 38.377 38.000 -0.438 0.000 1.430 203 I HN 0.247 nan 8.210 nan 0.000 0.489 204 V N 7.926 127.614 119.914 -0.377 0.000 2.381 204 V HA 0.077 4.197 4.120 -0.000 0.000 0.257 204 V C 0.918 176.959 176.094 -0.088 0.000 1.057 204 V CA -0.621 61.628 62.300 -0.086 0.000 1.013 204 V CB -0.400 31.549 31.823 0.209 0.000 1.069 204 V HN 0.526 nan 8.190 nan 0.000 0.484 205 K N 4.224 124.557 120.400 -0.111 0.000 2.339 205 K HA 0.450 4.769 4.320 -0.000 0.000 0.286 205 K C 0.634 177.221 176.600 -0.022 0.000 1.050 205 K CA 0.076 56.319 56.287 -0.074 0.000 0.956 205 K CB 1.760 34.214 32.500 -0.077 0.000 0.990 205 K HN 0.749 nan 8.250 nan 0.000 0.475 206 G N 1.853 110.642 108.800 -0.018 0.000 3.175 206 G HA2 0.244 4.204 3.960 -0.000 0.000 0.153 206 G HA3 0.244 4.204 3.960 -0.000 0.000 0.153 206 G C 0.520 175.416 174.900 -0.007 0.000 1.216 206 G CA -0.281 44.817 45.100 -0.004 0.000 0.943 206 G HN 0.539 nan 8.290 nan 0.000 0.611 207 R N -0.892 119.606 120.500 -0.005 0.000 2.493 207 R HA 0.261 4.600 4.340 -0.000 0.000 0.177 207 R C 0.227 176.523 176.300 -0.007 0.000 0.861 207 R CA 0.180 56.277 56.100 -0.005 0.000 1.083 207 R CB 0.218 30.517 30.300 -0.002 0.000 1.328 207 R HN 0.305 nan 8.270 nan 0.000 0.615 208 K N 1.584 121.981 120.400 -0.006 0.000 2.655 208 K HA 0.433 4.753 4.320 -0.000 0.000 0.213 208 K C -0.719 175.877 176.600 -0.008 0.000 1.126 208 K CA 0.181 56.464 56.287 -0.007 0.000 1.076 208 K CB 1.257 33.754 32.500 -0.005 0.000 1.644 208 K HN 0.567 nan 8.250 nan 0.000 0.523 209 G N 1.899 110.693 108.800 -0.010 0.000 3.393 209 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.676 209 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.676 209 G C -1.298 173.593 174.900 -0.015 0.000 1.224 209 G CA -1.167 43.925 45.100 -0.012 0.000 1.109 209 G HN 0.270 nan 8.290 nan 0.000 0.519 210 D N 0.695 121.081 120.400 -0.024 0.000 2.389 210 D HA 0.517 5.157 4.640 -0.000 0.000 0.247 210 D C 0.865 177.148 176.300 -0.028 0.000 1.128 210 D CA 0.541 54.519 54.000 -0.035 0.000 0.884 210 D CB 1.149 41.918 40.800 -0.051 0.000 1.194 210 D HN 0.471 nan 8.370 nan 0.000 0.441 211 I N 1.175 121.731 120.570 -0.024 0.000 2.509 211 I HA 0.195 4.364 4.170 -0.000 0.000 0.293 211 I C 0.156 176.269 176.117 -0.007 0.000 1.020 211 I CA -0.583 60.713 61.300 -0.006 0.000 1.088 211 I CB 2.145 40.153 38.000 0.014 0.000 1.267 211 I HN 0.041 nan 8.210 nan 0.000 0.430 212 T N 5.312 119.866 114.554 0.001 0.000 2.743 212 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 212 T C -0.189 174.547 174.700 0.060 0.000 0.972 212 T CA -0.398 61.712 62.100 0.015 0.000 0.967 212 T CB 1.055 69.922 68.868 -0.001 0.000 0.926 212 T HN 0.163 nan 8.240 nan 0.000 0.459 213 V N 4.358 124.355 119.914 0.139 0.000 2.439 213 V HA 0.429 4.548 4.120 -0.000 0.000 0.282 213 V C 0.321 176.516 176.094 0.167 0.000 1.039 213 V CA -0.585 61.810 62.300 0.159 0.000 0.913 213 V CB 1.487 33.474 31.823 0.273 0.000 0.983 213 V HN 1.045 nan 8.190 nan 0.000 0.460 214 D N 2.039 122.499 120.400 0.100 0.000 2.640 214 D HA 0.352 4.992 4.640 -0.000 0.000 0.282 214 D C -0.222 176.111 176.300 0.055 0.000 1.558 214 D CA 0.174 54.227 54.000 0.088 0.000 0.820 214 D CB 0.445 41.286 40.800 0.068 0.000 1.243 214 D HN 0.621 nan 8.370 nan 0.000 0.456 215 A N 0.151 122.993 122.820 0.036 0.000 2.393 215 A HA 0.514 4.834 4.320 -0.000 0.000 0.306 215 A C -0.865 176.707 177.584 -0.019 0.000 1.050 215 A CA -0.770 51.279 52.037 0.020 0.000 0.724 215 A CB 1.206 20.232 19.000 0.043 0.000 1.248 215 A HN 0.011 nan 8.150 nan 0.000 0.424 216 D N 2.631 122.994 120.400 -0.061 0.000 2.359 216 D HA 0.023 4.662 4.640 -0.000 0.000 0.273 216 D C 1.206 177.511 176.300 0.009 0.000 1.362 216 D CA 0.467 54.419 54.000 -0.079 0.000 1.010 216 D CB 0.706 41.385 40.800 -0.201 0.000 1.090 216 D HN 0.779 nan 8.370 nan 0.000 0.521 217 E N 1.386 121.590 120.200 0.007 0.000 2.358 217 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 217 E C 1.184 177.843 176.600 0.099 0.000 1.010 217 E CA 0.433 56.852 56.400 0.032 0.000 0.856 217 E CB -0.143 29.534 29.700 -0.038 0.000 0.795 217 E HN 0.451 nan 8.360 nan 0.000 0.504 218 Y N 1.580 121.865 120.300 -0.026 0.000 2.529 218 Y HA 0.202 4.752 4.550 -0.000 0.000 0.290 218 Y C 0.485 176.389 175.900 0.007 0.000 1.177 218 Y CA -0.196 57.901 58.100 -0.005 0.000 1.305 218 Y CB 0.257 38.709 38.460 -0.012 0.000 1.047 218 Y HN -0.074 nan 8.280 nan 0.000 0.522 219 I N 4.332 124.942 120.570 0.066 0.000 2.372 219 I HA 0.020 4.190 4.170 -0.000 0.000 0.298 219 I C 0.214 176.340 176.117 0.014 0.000 1.137 219 I CA -0.011 61.283 61.300 -0.009 0.000 1.314 219 I CB -0.165 37.811 38.000 -0.039 0.000 1.444 219 I HN 0.096 nan 8.210 nan 0.000 0.541 220 R N 4.316 124.784 120.500 -0.054 0.000 2.570 220 R HA 0.141 4.481 4.340 -0.000 0.000 0.277 220 R C -0.931 175.388 176.300 0.032 0.000 1.039 220 R CA -0.210 55.901 56.100 0.018 0.000 1.065 220 R CB 0.187 30.445 30.300 -0.070 0.000 0.964 220 R HN 0.418 nan 8.270 nan 0.000 0.428 221 H N 0.750 119.795 119.070 -0.042 0.000 2.519 221 H HA 0.314 4.870 4.556 -0.000 0.000 0.316 221 H C 0.745 176.058 175.328 -0.025 0.000 1.065 221 H CA 0.340 56.373 56.048 -0.025 0.000 1.264 221 H CB 1.724 31.476 29.762 -0.018 0.000 1.413 221 H HN 0.986 nan 8.280 nan 0.000 0.465 222 G N 2.264 111.086 108.800 0.037 0.000 2.303 222 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.260 222 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.260 222 G C 0.197 175.097 174.900 0.001 0.000 1.106 222 G CA -0.198 44.912 45.100 0.018 0.000 0.900 222 G HN 0.888 nan 8.290 nan 0.000 0.495 223 A N 0.964 123.773 122.820 -0.017 0.000 2.438 223 A HA 0.660 4.980 4.320 -0.000 0.000 0.280 223 A C 1.124 178.699 177.584 -0.014 0.000 1.160 223 A CA 1.037 53.062 52.037 -0.020 0.000 0.821 223 A CB -0.039 18.942 19.000 -0.033 0.000 1.101 223 A HN 1.851 nan 8.150 nan 0.000 0.515 224 T N 0.561 115.111 114.554 -0.007 0.000 2.918 224 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 224 T C 0.932 175.632 174.700 0.001 0.000 1.001 224 T CA -0.569 61.530 62.100 -0.003 0.000 1.041 224 T CB 0.871 69.738 68.868 -0.001 0.000 1.028 224 T HN 0.477 nan 8.240 nan 0.000 0.511 225 L N 0.448 121.674 121.223 0.005 0.000 2.291 225 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 225 L C 1.780 178.658 176.870 0.012 0.000 1.120 225 L CA 1.678 56.525 54.840 0.012 0.000 0.799 225 L CB -0.871 41.196 42.059 0.014 0.000 0.925 225 L HN 0.722 nan 8.230 nan 0.000 0.446 226 D N -1.580 118.825 120.400 0.008 0.000 2.277 226 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 226 D C 2.165 178.469 176.300 0.007 0.000 0.962 226 D CA 1.206 55.211 54.000 0.008 0.000 0.865 226 D CB 0.340 41.143 40.800 0.006 0.000 0.939 226 D HN 0.478 nan 8.370 nan 0.000 0.510 227 S N 0.010 115.713 115.700 0.004 0.000 2.470 227 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 227 S C 1.883 176.487 174.600 0.006 0.000 1.006 227 S CA 0.258 58.459 58.200 0.002 0.000 0.934 227 S CB 0.124 63.322 63.200 -0.003 0.000 0.778 227 S HN -0.053 nan 8.310 nan 0.000 0.517 228 M N 2.076 121.683 119.600 0.011 0.000 2.156 228 M HA 0.355 4.835 4.480 -0.000 0.000 0.264 228 M C 2.061 178.376 176.300 0.024 0.000 1.067 228 M CA 1.480 56.793 55.300 0.021 0.000 1.131 228 M CB -0.768 31.849 32.600 0.028 0.000 1.368 228 M HN 0.432 nan 8.290 nan 0.000 0.416 229 A N -1.107 121.726 122.820 0.021 0.000 2.167 229 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 229 A C 1.953 179.547 177.584 0.016 0.000 1.151 229 A CA 0.920 52.970 52.037 0.022 0.000 0.735 229 A CB -0.509 18.503 19.000 0.020 0.000 0.802 229 A HN 0.488 nan 8.150 nan 0.000 0.467 230 K N -0.508 119.899 120.400 0.012 0.000 2.361 230 K HA 0.260 4.579 4.320 -0.000 0.000 0.194 230 K C -0.199 176.404 176.600 0.005 0.000 1.032 230 K CA -0.154 56.137 56.287 0.007 0.000 1.048 230 K CB 0.067 32.569 32.500 0.004 0.000 0.842 230 K HN 0.408 nan 8.250 nan 0.000 0.526 231 L N 2.060 123.287 121.223 0.007 0.000 2.456 231 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 231 L C 0.583 177.453 176.870 0.001 0.000 1.189 231 L CA -0.106 54.735 54.840 0.002 0.000 0.846 231 L CB 0.222 42.285 42.059 0.007 0.000 1.111 231 L HN -0.024 nan 8.230 nan 0.000 0.475 232 R N 3.028 123.521 120.500 -0.011 0.000 2.560 232 R HA 0.275 4.615 4.340 -0.000 0.000 0.270 232 R C -2.231 174.056 176.300 -0.021 0.000 1.074 232 R CA -1.286 54.805 56.100 -0.015 0.000 1.140 232 R CB 0.372 30.658 30.300 -0.024 0.000 1.073 232 R HN 0.327 nan 8.270 nan 0.000 0.527 233 P HA -0.057 nan 4.420 nan 0.000 0.265 233 P C -0.809 176.436 177.300 -0.090 0.000 1.187 233 P CA 0.514 63.607 63.100 -0.012 0.000 0.766 233 P CB 0.854 32.559 31.700 0.010 0.000 0.820 234 A N 1.452 124.159 122.820 -0.189 0.000 2.343 234 A HA 0.263 4.583 4.320 -0.000 0.000 0.223 234 A C 0.685 177.788 177.584 -0.801 0.000 1.214 234 A CA 0.527 52.244 52.037 -0.533 0.000 0.900 234 A CB -0.445 18.098 19.000 -0.762 0.000 0.942 234 A HN 0.483 nan 8.150 nan 0.000 0.507 235 F N -1.105 118.833 119.950 -0.021 0.000 2.212 235 F HA 0.290 4.817 4.527 0.000 0.000 0.262 235 F C 0.235 176.011 175.800 -0.040 0.000 0.906 235 F CA -0.488 57.490 58.000 -0.037 0.000 1.127 235 F CB 0.108 39.080 39.000 -0.047 0.000 1.178 235 F HN -0.002 nan 8.300 nan 0.000 0.779 236 D N 0.590 121.082 120.400 0.153 0.000 2.198 236 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 236 D C 0.640 176.960 176.300 0.033 0.000 1.079 236 D CA -0.022 54.013 54.000 0.058 0.000 0.854 236 D CB 1.921 42.737 40.800 0.026 0.000 1.148 236 D HN -0.180 nan 8.370 nan 0.000 0.456 237 K N 1.208 121.618 120.400 0.018 0.000 2.362 237 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 237 K C 0.723 177.328 176.600 0.007 0.000 1.046 237 K CA 0.868 57.159 56.287 0.006 0.000 0.952 237 K CB 0.142 32.645 32.500 0.006 0.000 0.753 237 K HN 0.573 nan 8.250 nan 0.000 0.466 238 E N -1.255 118.951 120.200 0.010 0.000 2.989 238 E HA 0.239 4.588 4.350 -0.000 0.000 0.207 238 E C 0.377 176.985 176.600 0.013 0.000 0.989 238 E CA -0.514 55.892 56.400 0.010 0.000 1.186 238 E CB 0.644 30.348 29.700 0.007 0.000 1.141 238 E HN 0.088 nan 8.360 nan 0.000 0.454 239 G N 0.003 108.816 108.800 0.021 0.000 2.671 239 G HA2 0.234 4.194 3.960 -0.000 0.000 0.275 239 G HA3 0.234 4.194 3.960 -0.000 0.000 0.275 239 G C 0.171 175.094 174.900 0.038 0.000 1.368 239 G CA -0.020 45.097 45.100 0.028 0.000 1.044 239 G HN 0.076 nan 8.290 nan 0.000 0.543 240 T N -1.390 113.193 114.554 0.048 0.000 3.043 240 T HA 0.249 4.599 4.350 -0.000 0.000 0.272 240 T C -0.117 174.641 174.700 0.096 0.000 0.990 240 T CA -0.017 62.118 62.100 0.057 0.000 0.897 240 T CB 0.047 68.939 68.868 0.040 0.000 1.111 240 T HN 0.175 nan 8.240 nan 0.000 0.529 241 V N 3.882 123.883 119.914 0.144 0.000 2.294 241 V HA 0.473 4.593 4.120 -0.000 0.000 0.272 241 V C 0.694 176.968 176.094 0.299 0.000 1.027 241 V CA -0.657 61.797 62.300 0.256 0.000 0.823 241 V CB 0.386 32.380 31.823 0.284 0.000 1.030 241 V HN 0.567 nan 8.190 nan 0.000 0.457 242 T N 1.862 116.539 114.554 0.205 0.000 2.922 242 T HA 0.667 5.017 4.350 -0.000 0.000 0.281 242 T C 1.449 176.231 174.700 0.136 0.000 1.005 242 T CA 0.049 62.212 62.100 0.106 0.000 0.982 242 T CB 1.916 70.817 68.868 0.055 0.000 1.158 242 T HN 0.532 nan 8.240 nan 0.000 0.566 243 A N 0.204 123.052 122.820 0.047 0.000 1.986 243 A HA 0.121 4.441 4.320 -0.000 0.000 0.220 243 A C 2.338 179.971 177.584 0.082 0.000 1.171 243 A CA 2.077 54.151 52.037 0.062 0.000 0.640 243 A CB -1.713 17.295 19.000 0.014 0.000 0.811 243 A HN 1.106 nan 8.150 nan 0.000 0.451 244 G N 0.635 109.476 108.800 0.068 0.000 2.394 244 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 244 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 244 G C 0.975 175.930 174.900 0.093 0.000 1.165 244 G CA 0.998 46.135 45.100 0.062 0.000 0.784 244 G HN 0.821 nan 8.290 nan 0.000 0.535 245 N N 0.019 118.797 118.700 0.129 0.000 2.376 245 N HA 0.538 5.278 4.740 -0.000 0.000 0.249 245 N C -0.095 175.529 175.510 0.190 0.000 1.140 245 N CA 0.262 53.408 53.050 0.160 0.000 0.870 245 N CB 0.738 39.321 38.487 0.160 0.000 1.124 245 N HN 0.326 nan 8.380 nan 0.000 0.505 246 A N -1.085 121.816 122.820 0.134 0.000 2.515 246 A HA 0.714 5.033 4.320 -0.000 0.000 0.296 246 A C -0.456 177.088 177.584 -0.067 0.000 1.094 246 A CA -0.796 51.213 52.037 -0.048 0.000 0.718 246 A CB 1.390 20.429 19.000 0.065 0.000 1.307 246 A HN 0.170 nan 8.150 nan 0.000 0.408 247 S N -0.465 115.101 115.700 -0.224 0.000 2.614 247 S HA 0.603 5.073 4.470 -0.000 0.000 0.265 247 S C 0.757 175.347 174.600 -0.017 0.000 1.303 247 S CA 0.320 58.474 58.200 -0.075 0.000 1.000 247 S CB 0.716 63.815 63.200 -0.169 0.000 0.935 247 S HN 1.417 nan 8.310 nan 0.000 0.551 248 G N 1.075 109.880 108.800 0.010 0.000 2.702 248 G HA2 0.581 4.541 3.960 -0.000 0.000 0.254 248 G HA3 0.581 4.541 3.960 -0.000 0.000 0.254 248 G C -1.183 173.621 174.900 -0.160 0.000 1.380 248 G CA -0.861 44.216 45.100 -0.039 0.000 1.042 248 G HN 0.701 nan 8.290 nan 0.000 0.557 249 L N 0.493 121.586 121.223 -0.217 0.000 2.289 249 L HA 0.495 4.835 4.340 -0.000 0.000 0.285 249 L C -0.523 176.264 176.870 -0.138 0.000 1.049 249 L CA -0.588 54.111 54.840 -0.234 0.000 0.804 249 L CB 1.422 43.130 42.059 -0.585 0.000 1.195 249 L HN 0.443 nan 8.230 nan 0.000 0.428 250 N N 0.727 119.381 118.700 -0.076 0.000 2.708 250 N HA 0.485 5.225 4.740 -0.000 0.000 0.257 250 N C -1.831 173.691 175.510 0.020 0.000 1.373 250 N CA -0.894 52.119 53.050 -0.062 0.000 0.843 250 N CB 1.899 40.261 38.487 -0.208 0.000 1.503 250 N HN 0.431 nan 8.380 nan 0.000 0.504 251 D N -0.461 119.974 120.400 0.059 0.000 2.374 251 D HA 0.801 5.441 4.640 -0.000 0.000 0.239 251 D C 0.094 176.456 176.300 0.105 0.000 0.991 251 D CA -0.382 53.675 54.000 0.095 0.000 0.960 251 D CB 1.951 42.858 40.800 0.180 0.000 1.284 251 D HN 0.666 nan 8.370 nan 0.000 0.512 252 G N -1.154 107.652 108.800 0.010 0.000 2.352 252 G HA2 0.571 4.531 3.960 -0.000 0.000 0.302 252 G HA3 0.571 4.531 3.960 -0.000 0.000 0.302 252 G C -2.021 172.810 174.900 -0.116 0.000 1.370 252 G CA -0.189 44.884 45.100 -0.044 0.000 0.918 252 G HN 0.665 nan 8.290 nan 0.000 0.610 253 A N -1.099 121.641 122.820 -0.133 0.000 2.539 253 A HA 1.168 5.488 4.320 -0.000 0.000 0.296 253 A C -0.252 177.283 177.584 -0.081 0.000 1.073 253 A CA 0.261 52.224 52.037 -0.123 0.000 0.700 253 A CB 1.619 20.515 19.000 -0.173 0.000 1.296 253 A HN 2.663 nan 8.150 nan 0.000 0.405 254 A N -0.193 122.591 122.820 -0.061 0.000 2.540 254 A HA 0.988 5.308 4.320 -0.000 0.000 0.297 254 A C -0.471 177.097 177.584 -0.027 0.000 1.056 254 A CA 0.283 52.302 52.037 -0.030 0.000 0.700 254 A CB 0.876 19.867 19.000 -0.015 0.000 1.280 254 A HN 2.730 nan 8.150 nan 0.000 0.398 255 A N 0.240 123.058 122.820 -0.004 0.000 2.524 255 A HA 1.109 5.428 4.320 -0.000 0.000 0.303 255 A C -0.659 176.934 177.584 0.016 0.000 1.195 255 A CA -0.095 51.935 52.037 -0.011 0.000 0.651 255 A CB 0.599 19.581 19.000 -0.032 0.000 1.323 255 A HN 2.752 nan 8.150 nan 0.000 0.479 256 A N -0.466 122.352 122.820 -0.003 0.000 2.566 256 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 256 A C -1.520 176.057 177.584 -0.011 0.000 1.059 256 A CA -0.234 51.806 52.037 0.004 0.000 0.691 256 A CB 0.900 19.898 19.000 -0.003 0.000 1.282 256 A HN 1.710 nan 8.150 nan 0.000 0.401 257 L N 3.070 124.291 121.223 -0.003 0.000 2.276 257 L HA 0.683 5.023 4.340 -0.000 0.000 0.286 257 L C -1.232 175.630 176.870 -0.013 0.000 1.061 257 L CA -0.689 54.145 54.840 -0.009 0.000 0.807 257 L CB 0.604 42.663 42.059 -0.000 0.000 1.177 257 L HN 0.691 nan 8.230 nan 0.000 0.429 258 L N 6.572 127.785 121.223 -0.017 0.000 2.334 258 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 258 L C -0.157 176.708 176.870 -0.007 0.000 1.014 258 L CA -0.588 54.243 54.840 -0.015 0.000 0.815 258 L CB 1.825 43.870 42.059 -0.023 0.000 1.268 258 L HN 0.740 nan 8.230 nan 0.000 0.428 259 M N 0.182 119.780 119.600 -0.004 0.000 2.773 259 M HA 0.474 4.954 4.480 -0.000 0.000 0.270 259 M C -0.401 175.901 176.300 0.004 0.000 1.238 259 M CA -0.780 54.520 55.300 0.001 0.000 0.832 259 M CB 1.991 34.592 32.600 0.002 0.000 1.672 259 M HN 0.461 nan 8.290 nan 0.000 0.480 260 S N -0.229 115.475 115.700 0.007 0.000 2.580 260 S HA 0.065 4.535 4.470 -0.000 0.000 0.266 260 S C 0.690 175.295 174.600 0.009 0.000 1.354 260 S CA 0.659 58.865 58.200 0.010 0.000 1.008 260 S CB 1.001 64.208 63.200 0.011 0.000 0.898 260 S HN 0.968 nan 8.310 nan 0.000 0.555 261 E N 1.671 121.878 120.200 0.012 0.000 2.072 261 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 261 E C 2.058 178.664 176.600 0.010 0.000 0.985 261 E CA 1.076 57.483 56.400 0.012 0.000 0.801 261 E CB -0.629 29.081 29.700 0.016 0.000 0.750 261 E HN 0.873 nan 8.360 nan 0.000 0.452 262 A N 0.493 123.320 122.820 0.011 0.000 2.172 262 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 262 A C 1.893 179.482 177.584 0.008 0.000 1.154 262 A CA 1.534 53.577 52.037 0.010 0.000 0.701 262 A CB -0.342 18.664 19.000 0.010 0.000 0.789 262 A HN 0.333 nan 8.150 nan 0.000 0.465 263 E N -0.223 119.982 120.200 0.008 0.000 2.166 263 E HA 0.209 4.559 4.350 -0.000 0.000 0.192 263 E C 1.887 178.490 176.600 0.005 0.000 0.967 263 E CA 1.100 57.504 56.400 0.006 0.000 0.840 263 E CB -0.306 29.398 29.700 0.007 0.000 0.795 263 E HN 0.364 nan 8.360 nan 0.000 0.470 264 A N 0.167 122.989 122.820 0.004 0.000 1.854 264 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 264 A C 2.419 180.005 177.584 0.003 0.000 1.192 264 A CA 1.578 53.616 52.037 0.002 0.000 0.611 264 A CB -1.168 17.832 19.000 0.000 0.000 0.832 264 A HN 0.307 nan 8.150 nan 0.000 0.442 265 S N -0.617 115.086 115.700 0.004 0.000 2.381 265 S HA -0.284 4.186 4.470 -0.000 0.000 0.230 265 S C 2.176 176.779 174.600 0.005 0.000 1.052 265 S CA 1.972 60.174 58.200 0.004 0.000 1.068 265 S CB -0.396 62.807 63.200 0.006 0.000 0.918 265 S HN 0.583 nan 8.310 nan 0.000 0.448 266 R N 0.247 120.750 120.500 0.005 0.000 2.127 266 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 266 R C 2.436 178.739 176.300 0.005 0.000 1.125 266 R CA 2.002 58.105 56.100 0.005 0.000 0.904 266 R CB -0.356 29.948 30.300 0.006 0.000 0.831 266 R HN 0.357 nan 8.270 nan 0.000 0.431 267 R N -0.301 120.201 120.500 0.005 0.000 2.397 267 R HA -0.044 4.296 4.340 -0.000 0.000 0.213 267 R C 0.953 177.256 176.300 0.004 0.000 1.102 267 R CA 0.651 56.754 56.100 0.005 0.000 1.040 267 R CB -0.123 30.180 30.300 0.005 0.000 0.844 267 R HN 0.657 nan 8.270 nan 0.000 0.478 268 G N 1.033 109.835 108.800 0.004 0.000 2.147 268 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 268 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 268 G C 0.110 175.012 174.900 0.002 0.000 1.005 268 G CA -0.182 44.920 45.100 0.003 0.000 0.713 268 G HN 0.286 nan 8.290 nan 0.000 0.515 269 I N 0.754 121.324 120.570 0.001 0.000 2.352 269 I HA 0.212 4.381 4.170 -0.000 0.000 0.290 269 I C 0.662 176.775 176.117 -0.006 0.000 1.036 269 I CA -0.492 60.807 61.300 -0.002 0.000 1.336 269 I CB 1.405 39.404 38.000 -0.002 0.000 1.407 269 I HN -0.020 nan 8.210 nan 0.000 0.497 270 Q N 8.299 128.093 119.800 -0.010 0.000 2.389 270 Q HA 0.313 4.653 4.340 -0.000 0.000 0.244 270 Q C -2.287 173.697 176.000 -0.028 0.000 1.056 270 Q CA -1.659 54.134 55.803 -0.015 0.000 0.908 270 Q CB 0.959 29.688 28.738 -0.015 0.000 1.273 270 Q HN 0.328 nan 8.270 nan 0.000 0.471 271 P HA 0.003 nan 4.420 nan 0.000 0.272 271 P C 0.797 178.058 177.300 -0.066 0.000 1.223 271 P CA -0.548 62.529 63.100 -0.039 0.000 0.784 271 P CB 0.786 32.472 31.700 -0.022 0.000 0.923 272 L N 0.505 121.667 121.223 -0.102 0.000 2.191 272 L HA 0.132 4.472 4.340 -0.000 0.000 0.212 272 L C 1.221 178.037 176.870 -0.090 0.000 1.103 272 L CA 1.672 56.420 54.840 -0.154 0.000 0.769 272 L CB -1.677 40.239 42.059 -0.239 0.000 0.908 272 L HN 0.728 nan 8.230 nan 0.000 0.438 273 G N -1.442 107.330 108.800 -0.046 0.000 2.386 273 G HA2 0.204 4.164 3.960 -0.000 0.000 0.302 273 G HA3 0.204 4.164 3.960 -0.000 0.000 0.302 273 G C -1.085 173.822 174.900 0.012 0.000 1.629 273 G CA -0.916 44.180 45.100 -0.006 0.000 0.917 273 G HN 0.020 nan 8.290 nan 0.000 0.676 274 R N 0.771 121.293 120.500 0.037 0.000 2.490 274 R HA 0.613 4.953 4.340 -0.000 0.000 0.278 274 R C -0.011 176.322 176.300 0.056 0.000 1.069 274 R CA -0.627 55.499 56.100 0.044 0.000 1.080 274 R CB 0.526 30.860 30.300 0.057 0.000 1.030 274 R HN 0.415 nan 8.270 nan 0.000 0.491 275 I N 5.515 126.110 120.570 0.041 0.000 2.342 275 I HA 0.038 4.207 4.170 -0.000 0.000 0.291 275 I C 1.297 177.431 176.117 0.029 0.000 1.010 275 I CA -0.351 60.972 61.300 0.040 0.000 1.308 275 I CB 1.768 39.789 38.000 0.035 0.000 1.400 275 I HN 0.637 nan 8.210 nan 0.000 0.488 276 V N 2.232 122.138 119.914 -0.014 0.000 3.263 276 V HA 0.278 4.398 4.120 -0.000 0.000 0.248 276 V C 0.583 176.610 176.094 -0.111 0.000 1.145 276 V CA 0.831 63.083 62.300 -0.081 0.000 1.107 276 V CB 0.011 31.724 31.823 -0.183 0.000 0.797 276 V HN 0.794 nan 8.190 nan 0.000 0.467 277 S N -1.051 114.600 115.700 -0.081 0.000 2.655 277 S HA 0.687 5.157 4.470 -0.000 0.000 0.266 277 S C -1.548 173.140 174.600 0.146 0.000 1.149 277 S CA -0.243 57.944 58.200 -0.023 0.000 0.818 277 S CB 1.559 64.646 63.200 -0.188 0.000 1.130 277 S HN 1.433 nan 8.310 nan 0.000 0.476 278 W N -0.220 121.038 121.300 -0.071 0.000 2.989 278 W HA 0.828 5.487 4.660 -0.000 0.000 0.344 278 W C -1.761 174.743 176.519 -0.025 0.000 1.233 278 W CA -0.772 56.550 57.345 -0.038 0.000 1.187 278 W CB 0.837 30.287 29.460 -0.017 0.000 1.443 278 W HN 1.506 nan 8.180 nan 0.000 0.573 279 A N 0.985 123.714 122.820 -0.151 0.000 2.610 279 A HA 0.754 5.074 4.320 -0.000 0.000 0.291 279 A C -1.548 176.031 177.584 -0.008 0.000 1.086 279 A CA -0.453 51.309 52.037 -0.459 0.000 0.677 279 A CB 1.655 20.479 19.000 -0.293 0.000 1.278 279 A HN 0.887 nan 8.150 nan 0.000 0.414 280 T N 0.112 114.631 114.554 -0.060 0.000 3.032 280 T HA 0.607 4.957 4.350 -0.000 0.000 0.312 280 T C -1.689 173.026 174.700 0.025 0.000 1.078 280 T CA -0.249 61.910 62.100 0.098 0.000 1.028 280 T CB 0.972 69.994 68.868 0.257 0.000 1.091 280 T HN 1.216 nan 8.240 nan 0.000 0.457 281 V N 3.290 123.222 119.914 0.031 0.000 2.876 281 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 281 V C 0.842 176.950 176.094 0.024 0.000 1.085 281 V CA -0.863 61.444 62.300 0.011 0.000 0.945 281 V CB 2.162 33.979 31.823 -0.010 0.000 1.017 281 V HN 1.068 nan 8.190 nan 0.000 0.428 282 G N 1.415 110.224 108.800 0.015 0.000 2.400 282 G HA2 0.665 4.625 3.960 -0.000 0.000 0.301 282 G HA3 0.665 4.625 3.960 -0.000 0.000 0.301 282 G C -0.475 174.428 174.900 0.005 0.000 1.154 282 G CA -0.142 44.966 45.100 0.014 0.000 0.852 282 G HN 1.111 nan 8.290 nan 0.000 0.511 283 V N -0.970 118.948 119.914 0.006 0.000 3.156 283 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 283 V C -0.335 175.753 176.094 -0.010 0.000 1.208 283 V CA -1.333 60.968 62.300 0.002 0.000 1.063 283 V CB 1.865 33.697 31.823 0.015 0.000 1.098 283 V HN 0.565 nan 8.190 nan 0.000 0.452 284 D N 1.719 122.114 120.400 -0.009 0.000 2.434 284 D HA 0.210 4.850 4.640 -0.000 0.000 0.252 284 D C -1.676 174.615 176.300 -0.015 0.000 1.185 284 D CA -1.151 52.838 54.000 -0.019 0.000 0.886 284 D CB 1.882 42.673 40.800 -0.013 0.000 1.148 284 D HN 0.414 nan 8.370 nan 0.000 0.483 285 P HA -0.137 nan 4.420 nan 0.000 0.219 285 P C 1.087 178.395 177.300 0.014 0.000 1.146 285 P CA 1.165 64.279 63.100 0.022 0.000 0.808 285 P CB 0.319 32.040 31.700 0.035 0.000 0.779 286 K N -0.297 120.055 120.400 -0.081 0.000 2.026 286 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 286 K C 1.036 177.606 176.600 -0.049 0.000 1.048 286 K CA 1.583 57.792 56.287 -0.129 0.000 0.929 286 K CB -0.484 31.875 32.500 -0.235 0.000 0.713 286 K HN 0.123 nan 8.250 nan 0.000 0.439 287 V N 0.599 120.493 119.914 -0.034 0.000 2.584 287 V HA 0.123 4.243 4.120 -0.000 0.000 0.319 287 V C 0.914 177.010 176.094 0.003 0.000 1.363 287 V CA -0.417 61.875 62.300 -0.014 0.000 1.518 287 V CB -0.133 31.701 31.823 0.018 0.000 1.514 287 V HN 0.218 nan 8.190 nan 0.000 0.553 288 M N 0.709 120.313 119.600 0.008 0.000 2.446 288 M HA 0.240 4.720 4.480 -0.000 0.000 0.263 288 M C 1.593 177.911 176.300 0.029 0.000 1.066 288 M CA 2.150 57.467 55.300 0.029 0.000 1.087 288 M CB -1.067 31.565 32.600 0.053 0.000 1.406 288 M HN 0.323 nan 8.290 nan 0.000 0.459 289 G N -0.065 108.740 108.800 0.008 0.000 2.920 289 G HA2 0.004 3.964 3.960 -0.000 0.000 0.208 289 G HA3 0.004 3.964 3.960 -0.000 0.000 0.208 289 G C 1.303 176.189 174.900 -0.024 0.000 1.159 289 G CA 0.691 45.793 45.100 0.004 0.000 0.784 289 G HN 0.669 nan 8.290 nan 0.000 0.535 290 T N -3.014 111.532 114.554 -0.014 0.000 3.122 290 T HA 0.270 4.620 4.350 -0.000 0.000 0.250 290 T C 2.167 176.867 174.700 0.001 0.000 1.067 290 T CA 0.828 62.917 62.100 -0.019 0.000 0.966 290 T CB 0.726 69.615 68.868 0.034 0.000 1.002 290 T HN 0.065 nan 8.240 nan 0.000 0.542 291 G N 2.651 111.462 108.800 0.017 0.000 2.402 291 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 291 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 291 G C -0.617 174.303 174.900 0.033 0.000 1.162 291 G CA 0.377 45.494 45.100 0.029 0.000 0.777 291 G HN 0.444 nan 8.290 nan 0.000 0.539 292 P HA -0.090 nan 4.420 nan 0.000 0.218 292 P C 1.804 179.122 177.300 0.030 0.000 1.146 292 P CA 0.714 63.853 63.100 0.065 0.000 0.813 292 P CB -0.025 31.728 31.700 0.087 0.000 0.778 293 I N 0.263 120.821 120.570 -0.021 0.000 2.113 293 I HA -0.159 4.010 4.170 -0.000 0.000 0.238 293 I C -0.412 175.681 176.117 -0.039 0.000 1.070 293 I CA 1.969 63.228 61.300 -0.068 0.000 1.332 293 I CB -2.026 35.931 38.000 -0.073 0.000 1.044 293 I HN 0.044 nan 8.210 nan 0.000 0.402 294 P HA -0.159 nan 4.420 nan 0.000 0.216 294 P C 1.389 178.682 177.300 -0.011 0.000 1.153 294 P CA 2.003 65.095 63.100 -0.014 0.000 0.848 294 P CB -0.077 31.619 31.700 -0.006 0.000 0.787 295 A N -0.241 122.585 122.820 0.010 0.000 1.969 295 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 295 A C 2.435 180.041 177.584 0.037 0.000 1.169 295 A CA 1.912 53.963 52.037 0.023 0.000 0.635 295 A CB -1.399 17.637 19.000 0.060 0.000 0.810 295 A HN 0.160 nan 8.150 nan 0.000 0.445 296 S N -0.828 114.906 115.700 0.057 0.000 2.395 296 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 296 S C 2.066 176.700 174.600 0.055 0.000 1.027 296 S CA 0.864 59.127 58.200 0.104 0.000 0.965 296 S CB -0.199 63.092 63.200 0.151 0.000 0.812 296 S HN 0.588 nan 8.310 nan 0.000 0.482 297 R N 1.038 121.539 120.500 0.001 0.000 2.090 297 R HA 0.083 4.423 4.340 -0.000 0.000 0.228 297 R C 2.291 178.576 176.300 -0.024 0.000 1.110 297 R CA 0.734 56.827 56.100 -0.013 0.000 0.973 297 R CB -0.115 30.166 30.300 -0.031 0.000 0.869 297 R HN 0.085 nan 8.270 nan 0.000 0.440 298 K N 0.756 121.130 120.400 -0.043 0.000 2.057 298 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 298 K C 1.868 178.402 176.600 -0.110 0.000 1.050 298 K CA 1.545 57.782 56.287 -0.083 0.000 0.935 298 K CB -0.163 32.271 32.500 -0.109 0.000 0.715 298 K HN 0.131 nan 8.250 nan 0.000 0.439 299 A N 0.679 123.444 122.820 -0.092 0.000 1.968 299 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 299 A C 2.271 179.779 177.584 -0.127 0.000 1.169 299 A CA 0.797 52.763 52.037 -0.117 0.000 0.638 299 A CB -0.365 18.604 19.000 -0.051 0.000 0.812 299 A HN 0.246 nan 8.150 nan 0.000 0.446 300 L N -0.845 120.351 121.223 -0.044 0.000 2.201 300 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 300 L C 2.543 179.394 176.870 -0.032 0.000 1.105 300 L CA 1.543 56.383 54.840 0.001 0.000 0.775 300 L CB -0.179 41.948 42.059 0.115 0.000 0.913 300 L HN 0.588 nan 8.230 nan 0.000 0.440 301 E N 0.108 120.278 120.200 -0.051 0.000 2.112 301 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 301 E C 2.257 178.799 176.600 -0.096 0.000 0.979 301 E CA 0.477 56.846 56.400 -0.052 0.000 0.814 301 E CB 0.206 29.878 29.700 -0.048 0.000 0.762 301 E HN 0.355 nan 8.360 nan 0.000 0.460 302 R N -0.241 120.172 120.500 -0.144 0.000 2.189 302 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 302 R C 2.083 178.258 176.300 -0.208 0.000 1.074 302 R CA 0.866 56.866 56.100 -0.167 0.000 0.991 302 R CB 0.025 30.202 30.300 -0.204 0.000 0.883 302 R HN 0.112 nan 8.270 nan 0.000 0.457 303 A N -0.331 122.293 122.820 -0.326 0.000 2.021 303 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 303 A C 1.542 178.917 177.584 -0.349 0.000 1.163 303 A CA 1.000 52.696 52.037 -0.568 0.000 0.676 303 A CB 0.009 18.231 19.000 -1.296 0.000 0.818 303 A HN 0.409 nan 8.150 nan 0.000 0.453 304 G N -3.062 105.656 108.800 -0.135 0.000 2.157 304 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 304 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 304 G C -0.111 174.948 174.900 0.264 0.000 0.979 304 G CA 0.231 45.367 45.100 0.060 0.000 0.650 304 G HN 0.339 nan 8.290 nan 0.000 0.529 305 W N 0.535 121.850 121.300 0.026 0.000 2.213 305 W HA 0.761 5.420 4.660 -0.000 0.000 0.356 305 W C 0.789 177.329 176.519 0.035 0.000 1.273 305 W CA -1.114 56.252 57.345 0.034 0.000 1.391 305 W CB 0.445 29.932 29.460 0.045 0.000 1.187 305 W HN 0.033 nan 8.180 nan 0.000 0.649 306 K N 0.463 121.030 120.400 0.278 0.000 2.211 306 K HA 0.395 4.715 4.320 -0.000 0.000 0.237 306 K C 1.208 177.927 176.600 0.199 0.000 1.002 306 K CA -0.834 55.559 56.287 0.176 0.000 0.885 306 K CB 1.631 34.194 32.500 0.105 0.000 1.136 306 K HN 0.210 nan 8.250 nan 0.000 0.448 307 I N 0.834 121.501 120.570 0.163 0.000 2.286 307 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 307 I C 2.063 178.292 176.117 0.187 0.000 1.115 307 I CA 1.562 62.985 61.300 0.205 0.000 1.392 307 I CB -0.293 37.789 38.000 0.138 0.000 1.065 307 I HN 0.912 nan 8.210 nan 0.000 0.418 308 G N 0.221 109.091 108.800 0.117 0.000 2.448 308 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 308 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 308 G C 1.119 176.039 174.900 0.034 0.000 1.127 308 G CA 0.696 45.843 45.100 0.078 0.000 0.766 308 G HN 0.297 nan 8.290 nan 0.000 0.552 309 D N 0.244 120.651 120.400 0.012 0.000 2.264 309 D HA -0.005 4.635 4.640 -0.000 0.000 0.208 309 D C 1.227 177.432 176.300 -0.158 0.000 0.966 309 D CA 0.167 54.101 54.000 -0.110 0.000 0.864 309 D CB -0.093 40.582 40.800 -0.209 0.000 0.933 309 D HN 0.245 nan 8.370 nan 0.000 0.499 310 L N 1.078 122.279 121.223 -0.036 0.000 2.462 310 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 310 L C 0.810 177.644 176.870 -0.061 0.000 1.166 310 L CA 0.042 54.861 54.840 -0.034 0.000 0.880 310 L CB 0.736 42.851 42.059 0.095 0.000 1.142 310 L HN -0.193 nan 8.230 nan 0.000 0.473 311 D N 2.121 122.463 120.400 -0.096 0.000 2.327 311 D HA 0.197 4.837 4.640 -0.000 0.000 0.205 311 D C -0.444 175.809 176.300 -0.077 0.000 0.989 311 D CA 0.568 54.519 54.000 -0.082 0.000 0.873 311 D CB 0.510 41.256 40.800 -0.090 0.000 0.955 311 D HN 0.141 nan 8.370 nan 0.000 0.515 312 L N 0.017 121.190 121.223 -0.084 0.000 2.545 312 L HA 0.476 4.816 4.340 -0.000 0.000 0.258 312 L C -1.913 174.871 176.870 -0.144 0.000 0.942 312 L CA -0.788 53.990 54.840 -0.102 0.000 0.855 312 L CB 2.298 44.319 42.059 -0.063 0.000 1.374 312 L HN -0.297 nan 8.230 nan 0.000 0.411 313 V N 3.005 122.782 119.914 -0.229 0.000 2.733 313 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 313 V C -1.021 174.922 176.094 -0.252 0.000 1.084 313 V CA -0.698 61.393 62.300 -0.347 0.000 0.905 313 V CB 2.058 33.377 31.823 -0.840 0.000 1.010 313 V HN 0.650 nan 8.190 nan 0.000 0.424 314 E N 3.109 123.218 120.200 -0.151 0.000 2.114 314 E HA 0.617 4.967 4.350 -0.000 0.000 0.266 314 E C -0.433 176.146 176.600 -0.034 0.000 0.896 314 E CA -0.353 56.009 56.400 -0.063 0.000 0.750 314 E CB 2.084 31.786 29.700 0.003 0.000 1.121 314 E HN 0.798 nan 8.360 nan 0.000 0.413 315 A N 4.331 127.150 122.820 -0.003 0.000 2.322 315 A HA 0.217 4.537 4.320 -0.000 0.000 0.327 315 A C 0.213 177.853 177.584 0.094 0.000 1.394 315 A CA -0.744 51.355 52.037 0.104 0.000 0.921 315 A CB -0.069 19.071 19.000 0.233 0.000 1.153 315 A HN 0.526 nan 8.150 nan 0.000 0.523 316 N N 2.088 120.829 118.700 0.068 0.000 2.294 316 N HA -0.058 4.682 4.740 -0.000 0.000 0.263 316 N C -0.192 175.315 175.510 -0.004 0.000 1.281 316 N CA 0.813 53.877 53.050 0.023 0.000 0.846 316 N CB 0.344 38.843 38.487 0.019 0.000 1.061 316 N HN 0.616 nan 8.380 nan 0.000 0.478 317 E N 2.955 123.141 120.200 -0.023 0.000 1.932 317 E HA 0.243 4.593 4.350 -0.000 0.000 0.259 317 E C 0.557 177.034 176.600 -0.206 0.000 1.099 317 E CA -0.432 55.957 56.400 -0.017 0.000 0.970 317 E CB 0.363 30.160 29.700 0.161 0.000 1.143 317 E HN 0.672 nan 8.360 nan 0.000 0.441 318 A N 3.206 125.883 122.820 -0.237 0.000 1.877 318 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 318 A C 0.302 177.596 177.584 -0.483 0.000 1.186 318 A CA 1.189 53.018 52.037 -0.347 0.000 0.620 318 A CB 0.066 19.053 19.000 -0.021 0.000 0.822 318 A HN 0.453 nan 8.150 nan 0.000 0.443 319 F N -4.475 115.427 119.950 -0.080 0.000 2.613 319 F HA 0.568 5.095 4.527 -0.001 0.000 0.310 319 F C 1.036 176.761 175.800 -0.126 0.000 1.085 319 F CA -0.356 57.607 58.000 -0.061 0.000 0.945 319 F CB 1.750 40.708 39.000 -0.070 0.000 1.298 319 F HN 0.064 nan 8.300 nan 0.000 0.455 320 A N 1.453 124.334 122.820 0.102 0.000 1.933 320 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 320 A C 2.151 179.617 177.584 -0.197 0.000 1.175 320 A CA 1.955 53.929 52.037 -0.106 0.000 0.628 320 A CB -1.036 18.006 19.000 0.071 0.000 0.814 320 A HN 0.889 nan 8.150 nan 0.000 0.444 321 A N 0.582 123.376 122.820 -0.044 0.000 1.841 321 A HA -0.255 4.064 4.320 -0.000 0.000 0.216 321 A C 2.151 179.628 177.584 -0.178 0.000 1.199 321 A CA 2.325 54.306 52.037 -0.093 0.000 0.621 321 A CB -0.882 18.077 19.000 -0.068 0.000 0.835 321 A HN 0.713 nan 8.150 nan 0.000 0.445 322 Q N -0.232 119.493 119.800 -0.126 0.000 2.364 322 Q HA 0.239 4.579 4.340 -0.000 0.000 0.207 322 Q C 1.636 177.502 176.000 -0.224 0.000 0.970 322 Q CA 1.818 57.521 55.803 -0.166 0.000 0.888 322 Q CB -0.707 27.995 28.738 -0.061 0.000 0.951 322 Q HN 0.512 nan 8.270 nan 0.000 0.469 323 A N 0.295 122.940 122.820 -0.292 0.000 1.897 323 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 323 A C 2.087 179.407 177.584 -0.440 0.000 1.181 323 A CA 1.120 52.919 52.037 -0.398 0.000 0.620 323 A CB -0.809 17.739 19.000 -0.753 0.000 0.821 323 A HN 0.614 nan 8.150 nan 0.000 0.443 324 C N -0.742 118.253 119.300 -0.510 0.000 2.500 324 C HA 0.351 4.811 4.460 -0.000 0.000 0.273 324 C C 2.926 177.698 174.990 -0.364 0.000 1.428 324 C CA 0.215 59.031 59.018 -0.338 0.000 1.766 324 C CB -1.253 26.335 27.740 -0.254 0.000 1.817 324 C HN 0.676 nan 8.230 nan 0.000 0.543 325 A N 0.411 122.925 122.820 -0.509 0.000 1.984 325 A HA 0.081 4.401 4.320 -0.000 0.000 0.214 325 A C 2.167 179.239 177.584 -0.854 0.000 1.173 325 A CA 1.201 52.662 52.037 -0.960 0.000 0.673 325 A CB -0.364 18.058 19.000 -0.963 0.000 0.830 325 A HN 0.330 nan 8.150 nan 0.000 0.453 326 V N 0.928 120.569 119.914 -0.455 0.000 2.407 326 V HA -0.164 3.955 4.120 -0.000 0.000 0.245 326 V C 2.096 178.018 176.094 -0.287 0.000 1.041 326 V CA 1.749 63.865 62.300 -0.307 0.000 1.040 326 V CB -0.838 30.925 31.823 -0.101 0.000 0.671 326 V HN 0.503 nan 8.190 nan 0.000 0.455 327 N N 0.311 118.930 118.700 -0.134 0.000 2.289 327 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 327 N C 1.827 177.266 175.510 -0.118 0.000 1.016 327 N CA 1.260 54.307 53.050 -0.005 0.000 0.872 327 N CB -0.119 38.459 38.487 0.153 0.000 0.973 327 N HN 0.480 nan 8.380 nan 0.000 0.433 328 K N 0.492 120.772 120.400 -0.201 0.000 2.044 328 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 328 K C 1.557 178.115 176.600 -0.069 0.000 1.049 328 K CA 0.896 57.120 56.287 -0.106 0.000 0.945 328 K CB 0.087 32.537 32.500 -0.083 0.000 0.724 328 K HN -0.040 nan 8.250 nan 0.000 0.440 329 D N 0.507 120.793 120.400 -0.190 0.000 2.085 329 D HA -0.100 4.539 4.640 -0.000 0.000 0.199 329 D C 1.925 178.134 176.300 -0.151 0.000 0.981 329 D CA 1.063 55.050 54.000 -0.022 0.000 0.834 329 D CB 0.007 40.810 40.800 0.005 0.000 0.992 329 D HN 0.112 nan 8.370 nan 0.000 0.457 330 L N -0.207 120.800 121.223 -0.360 0.000 2.131 330 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 330 L C 1.870 178.466 176.870 -0.456 0.000 1.092 330 L CA 1.104 55.617 54.840 -0.545 0.000 0.759 330 L CB -0.457 40.918 42.059 -1.140 0.000 0.903 330 L HN 0.317 nan 8.230 nan 0.000 0.435 331 G N -0.827 107.745 108.800 -0.379 0.000 2.162 331 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 331 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 331 G C -0.033 174.872 174.900 0.008 0.000 0.976 331 G CA 0.224 45.246 45.100 -0.131 0.000 0.655 331 G HN 0.385 nan 8.290 nan 0.000 0.533 332 W N 0.666 121.984 121.300 0.030 0.000 2.148 332 W HA 0.564 5.224 4.660 -0.000 0.000 0.347 332 W C 0.160 176.697 176.519 0.030 0.000 1.288 332 W CA -2.030 55.333 57.345 0.031 0.000 1.252 332 W CB 0.164 29.646 29.460 0.037 0.000 1.156 332 W HN 0.103 nan 8.180 nan 0.000 0.580 333 D N 2.933 123.507 120.400 0.291 0.000 2.472 333 D HA -0.011 4.629 4.640 -0.000 0.000 0.248 333 D C -1.171 175.220 176.300 0.152 0.000 1.174 333 D CA -1.346 52.753 54.000 0.165 0.000 0.883 333 D CB 1.105 41.959 40.800 0.091 0.000 1.149 333 D HN 0.076 nan 8.370 nan 0.000 0.488 334 P HA -0.150 nan 4.420 nan 0.000 0.218 334 P C 1.239 178.568 177.300 0.048 0.000 1.148 334 P CA 1.126 64.303 63.100 0.128 0.000 0.822 334 P CB 0.048 31.821 31.700 0.122 0.000 0.784 335 S N -0.117 115.599 115.700 0.027 0.000 2.453 335 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 335 S C 1.710 176.289 174.600 -0.035 0.000 1.005 335 S CA 0.855 59.051 58.200 -0.007 0.000 0.949 335 S CB -1.463 61.735 63.200 -0.003 0.000 0.774 335 S HN 0.356 nan 8.310 nan 0.000 0.510 336 I N -0.697 119.845 120.570 -0.048 0.000 3.810 336 I HA 0.417 4.587 4.170 -0.000 0.000 0.322 336 I C -0.536 175.491 176.117 -0.150 0.000 1.288 336 I CA -0.423 60.824 61.300 -0.088 0.000 1.143 336 I CB 0.159 38.109 38.000 -0.083 0.000 1.012 336 I HN -0.022 nan 8.210 nan 0.000 0.423 337 V N 1.916 121.743 119.914 -0.145 0.000 2.555 337 V HA 0.333 4.453 4.120 -0.000 0.000 0.302 337 V C -0.104 175.931 176.094 -0.099 0.000 1.038 337 V CA -0.696 61.488 62.300 -0.193 0.000 0.887 337 V CB 1.087 32.774 31.823 -0.226 0.000 0.991 337 V HN 0.510 nan 8.190 nan 0.000 0.434 338 N N 2.235 120.884 118.700 -0.086 0.000 2.705 338 N HA -0.160 4.580 4.740 -0.000 0.000 0.255 338 N C 0.734 176.211 175.510 -0.055 0.000 1.008 338 N CA 0.785 53.811 53.050 -0.039 0.000 0.742 338 N CB -0.777 37.708 38.487 -0.004 0.000 0.906 338 N HN 0.467 nan 8.380 nan 0.000 0.541 339 V N -0.050 119.828 119.914 -0.059 0.000 2.343 339 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 339 V C 1.428 177.479 176.094 -0.072 0.000 1.051 339 V CA 1.759 64.018 62.300 -0.069 0.000 1.036 339 V CB -0.120 31.662 31.823 -0.068 0.000 0.654 339 V HN 0.600 nan 8.190 nan 0.000 0.451 340 N N 0.337 119.006 118.700 -0.053 0.000 2.346 340 N HA 0.290 5.029 4.740 -0.000 0.000 0.225 340 N C 0.732 176.266 175.510 0.041 0.000 1.144 340 N CA 0.905 53.913 53.050 -0.070 0.000 0.837 340 N CB 0.501 38.888 38.487 -0.167 0.000 1.069 340 N HN 0.537 nan 8.380 nan 0.000 0.487 341 G N -0.703 108.094 108.800 -0.006 0.000 2.632 341 G HA2 0.018 3.977 3.960 -0.000 0.000 0.224 341 G HA3 0.018 3.977 3.960 -0.000 0.000 0.224 341 G C -0.099 174.817 174.900 0.026 0.000 1.341 341 G CA -0.470 44.625 45.100 -0.009 0.000 0.880 341 G HN 0.621 nan 8.290 nan 0.000 0.566 342 G N -3.266 105.551 108.800 0.028 0.000 2.753 342 G HA2 0.771 4.731 3.960 -0.000 0.000 0.303 342 G HA3 0.771 4.731 3.960 -0.000 0.000 0.303 342 G C 0.941 175.864 174.900 0.038 0.000 1.242 342 G CA 1.240 46.366 45.100 0.045 0.000 0.810 342 G HN 2.023 nan 8.290 nan 0.000 0.515 343 A N -0.645 122.184 122.820 0.014 0.000 1.968 343 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 343 A C 2.351 179.944 177.584 0.015 0.000 1.169 343 A CA 1.500 53.525 52.037 -0.021 0.000 0.638 343 A CB -0.612 18.300 19.000 -0.145 0.000 0.812 343 A HN 0.523 nan 8.150 nan 0.000 0.446 344 I N -0.243 120.346 120.570 0.032 0.000 2.236 344 I HA -0.349 3.820 4.170 -0.000 0.000 0.249 344 I C 2.708 178.898 176.117 0.122 0.000 1.102 344 I CA 1.462 62.807 61.300 0.075 0.000 1.365 344 I CB -0.101 37.965 38.000 0.111 0.000 1.051 344 I HN 0.377 nan 8.210 nan 0.000 0.420 345 A N -0.457 122.416 122.820 0.089 0.000 2.063 345 A HA 0.187 4.507 4.320 -0.000 0.000 0.211 345 A C 2.126 179.788 177.584 0.130 0.000 1.177 345 A CA 0.464 52.546 52.037 0.075 0.000 0.759 345 A CB -0.162 18.850 19.000 0.020 0.000 0.857 345 A HN 0.324 nan 8.150 nan 0.000 0.468 346 I N -1.477 119.162 120.570 0.115 0.000 2.729 346 I HA 0.363 4.532 4.170 -0.000 0.000 0.256 346 I C 1.190 177.359 176.117 0.086 0.000 1.115 346 I CA 1.142 62.476 61.300 0.056 0.000 1.446 346 I CB 0.376 38.352 38.000 -0.040 0.000 1.176 346 I HN 0.423 nan 8.210 nan 0.000 0.446 347 G N -0.434 108.383 108.800 0.028 0.000 2.333 347 G HA2 0.031 3.991 3.960 -0.000 0.000 0.330 347 G HA3 0.031 3.991 3.960 -0.000 0.000 0.330 347 G C -1.668 173.208 174.900 -0.040 0.000 1.465 347 G CA -0.809 44.187 45.100 -0.173 0.000 0.996 347 G HN 0.149 nan 8.290 nan 0.000 0.655 348 H N 1.501 120.447 119.070 -0.206 0.000 2.418 348 H HA 0.543 5.099 4.556 -0.000 0.000 0.238 348 H C -2.283 172.979 175.328 -0.109 0.000 1.403 348 H CA -2.282 53.688 56.048 -0.128 0.000 1.419 348 H CB 1.392 31.079 29.762 -0.125 0.000 1.463 348 H HN 0.355 nan 8.280 nan 0.000 0.515 349 P HA 0.086 nan 4.420 nan 0.000 0.274 349 P C 1.179 178.365 177.300 -0.190 0.000 1.470 349 P CA -0.051 62.979 63.100 -0.116 0.000 1.001 349 P CB 0.526 32.193 31.700 -0.055 0.000 1.332 350 I N 2.680 123.067 120.570 -0.305 0.000 2.068 350 I HA -0.297 3.873 4.170 -0.000 0.000 0.238 350 I C 2.563 178.575 176.117 -0.174 0.000 1.046 350 I CA 2.368 63.453 61.300 -0.358 0.000 1.306 350 I CB -1.167 36.672 38.000 -0.268 0.000 1.023 350 I HN 0.339 nan 8.210 nan 0.000 0.399 351 G N -0.230 108.502 108.800 -0.114 0.000 2.432 351 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.219 351 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.219 351 G C 1.612 176.474 174.900 -0.064 0.000 1.135 351 G CA 0.799 45.855 45.100 -0.074 0.000 0.767 351 G HN 0.549 nan 8.290 nan 0.000 0.550 352 A N -0.129 122.651 122.820 -0.066 0.000 2.220 352 A HA 0.429 4.749 4.320 -0.000 0.000 0.211 352 A C 2.416 179.988 177.584 -0.020 0.000 1.176 352 A CA 1.228 53.236 52.037 -0.050 0.000 0.834 352 A CB -0.071 18.894 19.000 -0.058 0.000 0.868 352 A HN 0.206 nan 8.150 nan 0.000 0.488 353 S N 0.121 115.816 115.700 -0.009 0.000 2.383 353 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 353 S C 2.046 176.689 174.600 0.072 0.000 1.030 353 S CA 1.339 59.579 58.200 0.066 0.000 1.002 353 S CB -0.370 62.931 63.200 0.168 0.000 0.829 353 S HN 0.756 nan 8.310 nan 0.000 0.467 354 G N 0.988 109.818 108.800 0.050 0.000 2.421 354 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 354 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 354 G C 1.426 176.346 174.900 0.034 0.000 1.171 354 G CA 0.865 45.993 45.100 0.047 0.000 0.775 354 G HN 0.588 nan 8.290 nan 0.000 0.543 355 A N -0.298 122.531 122.820 0.014 0.000 2.167 355 A HA 0.215 4.535 4.320 -0.000 0.000 0.214 355 A C 2.296 179.899 177.584 0.031 0.000 1.151 355 A CA 1.053 53.098 52.037 0.014 0.000 0.735 355 A CB -0.241 18.753 19.000 -0.011 0.000 0.802 355 A HN 0.232 nan 8.150 nan 0.000 0.467 356 R N 0.760 121.278 120.500 0.030 0.000 2.062 356 R HA -0.067 4.272 4.340 -0.000 0.000 0.226 356 R C 1.992 178.325 176.300 0.056 0.000 1.125 356 R CA 1.860 57.979 56.100 0.032 0.000 0.966 356 R CB -0.598 29.714 30.300 0.021 0.000 0.861 356 R HN 0.715 nan 8.270 nan 0.000 0.433 357 I N -1.589 119.018 120.570 0.062 0.000 2.439 357 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 357 I C 2.298 178.464 176.117 0.082 0.000 1.139 357 I CA 1.026 62.370 61.300 0.072 0.000 1.438 357 I CB -0.378 37.660 38.000 0.063 0.000 1.085 357 I HN 0.035 nan 8.210 nan 0.000 0.427 358 L N 1.494 122.763 121.223 0.076 0.000 2.046 358 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 358 L C 2.383 179.321 176.870 0.114 0.000 1.077 358 L CA 1.796 56.683 54.840 0.078 0.000 0.747 358 L CB -0.826 41.268 42.059 0.058 0.000 0.896 358 L HN 0.455 nan 8.230 nan 0.000 0.432 359 N N -0.540 118.245 118.700 0.140 0.000 2.043 359 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 359 N C 1.545 177.244 175.510 0.316 0.000 1.037 359 N CA 2.365 55.564 53.050 0.248 0.000 0.851 359 N CB -0.114 38.482 38.487 0.181 0.000 1.027 359 N HN 0.401 nan 8.380 nan 0.000 0.422 360 T N 2.021 116.702 114.554 0.211 0.000 2.759 360 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 360 T C 2.034 176.840 174.700 0.177 0.000 1.042 360 T CA 0.695 62.925 62.100 0.217 0.000 1.140 360 T CB -0.360 68.626 68.868 0.196 0.000 0.864 360 T HN 0.128 nan 8.240 nan 0.000 0.455 361 L N 0.818 122.118 121.223 0.128 0.000 1.994 361 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 361 L C 2.179 179.094 176.870 0.075 0.000 1.071 361 L CA 1.604 56.491 54.840 0.079 0.000 0.745 361 L CB -0.533 41.559 42.059 0.055 0.000 0.892 361 L HN 0.215 nan 8.230 nan 0.000 0.431 362 L N -1.798 119.472 121.223 0.079 0.000 2.201 362 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 362 L C 2.092 178.892 176.870 -0.117 0.000 1.105 362 L CA 0.917 55.737 54.840 -0.033 0.000 0.775 362 L CB -0.431 41.570 42.059 -0.097 0.000 0.913 362 L HN 0.216 nan 8.230 nan 0.000 0.440 363 F N -0.309 119.656 119.950 0.025 0.000 2.387 363 F HA -0.059 4.468 4.527 -0.000 0.000 0.294 363 F C 2.495 178.296 175.800 0.000 0.000 1.093 363 F CA 0.603 58.614 58.000 0.019 0.000 1.420 363 F CB 0.107 39.128 39.000 0.036 0.000 1.086 363 F HN -0.020 nan 8.300 nan 0.000 0.531 364 E N -0.029 120.264 120.200 0.155 0.000 2.435 364 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 364 E C 1.960 178.572 176.600 0.020 0.000 1.029 364 E CA 0.749 57.185 56.400 0.060 0.000 0.865 364 E CB -0.194 29.525 29.700 0.032 0.000 0.833 364 E HN 0.327 nan 8.360 nan 0.000 0.510 365 M N -0.427 119.180 119.600 0.013 0.000 2.236 365 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 365 M C 2.118 178.403 176.300 -0.025 0.000 1.070 365 M CA 1.112 56.404 55.300 -0.013 0.000 1.137 365 M CB 0.070 32.660 32.600 -0.016 0.000 1.378 365 M HN -0.047 nan 8.290 nan 0.000 0.426 366 K N 0.299 120.680 120.400 -0.033 0.000 2.167 366 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 366 K C 2.053 178.650 176.600 -0.006 0.000 1.052 366 K CA 0.947 57.212 56.287 -0.037 0.000 0.956 366 K CB 0.126 32.578 32.500 -0.079 0.000 0.735 366 K HN 0.151 nan 8.250 nan 0.000 0.451 367 R N 1.043 121.551 120.500 0.014 0.000 2.062 367 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 367 R C 2.191 178.488 176.300 -0.006 0.000 1.128 367 R CA 1.579 57.687 56.100 0.014 0.000 0.960 367 R CB -0.088 30.224 30.300 0.020 0.000 0.855 367 R HN 0.186 nan 8.270 nan 0.000 0.432 368 R N -0.842 119.650 120.500 -0.014 0.000 2.334 368 R HA 0.181 4.521 4.340 -0.000 0.000 0.216 368 R C 0.430 176.715 176.300 -0.025 0.000 0.905 368 R CA 0.721 56.808 56.100 -0.022 0.000 1.064 368 R CB 0.436 30.718 30.300 -0.029 0.000 1.046 368 R HN 0.333 nan 8.270 nan 0.000 0.508 369 G N 0.784 109.570 108.800 -0.024 0.000 2.182 369 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 369 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 369 G C 0.124 175.003 174.900 -0.036 0.000 1.042 369 G CA 0.039 45.122 45.100 -0.028 0.000 0.775 369 G HN 0.670 nan 8.290 nan 0.000 0.501 370 A N -0.718 122.080 122.820 -0.038 0.000 2.388 370 A HA 0.738 5.058 4.320 -0.000 0.000 0.257 370 A C 1.271 178.823 177.584 -0.053 0.000 1.095 370 A CA 0.612 52.620 52.037 -0.049 0.000 0.791 370 A CB 0.345 19.317 19.000 -0.046 0.000 1.029 370 A HN 0.636 nan 8.150 nan 0.000 0.489 371 R N 0.727 121.180 120.500 -0.078 0.000 2.237 371 R HA 0.175 4.515 4.340 -0.000 0.000 0.195 371 R C -0.191 176.041 176.300 -0.113 0.000 0.956 371 R CA 0.684 56.733 56.100 -0.085 0.000 1.029 371 R CB 0.146 30.383 30.300 -0.106 0.000 0.972 371 R HN 0.604 nan 8.270 nan 0.000 0.493 372 K N 0.247 120.550 120.400 -0.161 0.000 2.468 372 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 372 K C -0.952 175.629 176.600 -0.032 0.000 0.932 372 K CA -0.762 55.391 56.287 -0.223 0.000 0.794 372 K CB 2.485 34.551 32.500 -0.725 0.000 1.241 372 K HN 0.143 nan 8.250 nan 0.000 0.428 373 G N 2.211 111.110 108.800 0.166 0.000 2.739 373 G HA2 0.474 4.433 3.960 -0.000 0.000 0.292 373 G HA3 0.474 4.433 3.960 -0.000 0.000 0.292 373 G C -1.965 173.063 174.900 0.212 0.000 1.444 373 G CA -0.613 44.569 45.100 0.136 0.000 1.144 373 G HN 0.495 nan 8.290 nan 0.000 0.550 374 L N 2.669 123.978 121.223 0.143 0.000 2.322 374 L HA 0.892 5.232 4.340 -0.000 0.000 0.281 374 L C 0.328 177.232 176.870 0.057 0.000 1.014 374 L CA -0.737 54.186 54.840 0.139 0.000 0.815 374 L CB 1.636 43.817 42.059 0.204 0.000 1.247 374 L HN 0.693 nan 8.230 nan 0.000 0.421 375 A N 3.250 126.119 122.820 0.082 0.000 2.294 375 A HA 0.824 5.144 4.320 -0.000 0.000 0.330 375 A C -0.323 177.328 177.584 0.112 0.000 1.133 375 A CA -0.253 51.828 52.037 0.073 0.000 0.836 375 A CB 1.644 20.688 19.000 0.073 0.000 1.190 375 A HN 0.724 nan 8.150 nan 0.000 0.492 376 T N -0.242 114.381 114.554 0.115 0.000 2.827 376 T HA 0.557 4.906 4.350 -0.000 0.000 0.328 376 T C -2.091 172.683 174.700 0.124 0.000 1.598 376 T CA -0.357 61.828 62.100 0.142 0.000 1.043 376 T CB 0.407 69.398 68.868 0.204 0.000 1.447 376 T HN 0.779 nan 8.240 nan 0.000 0.491 377 L N 2.473 123.767 121.223 0.118 0.000 2.506 377 L HA 0.679 5.018 4.340 -0.000 0.000 0.257 377 L C 0.155 177.084 176.870 0.099 0.000 0.964 377 L CA -0.851 54.052 54.840 0.105 0.000 0.836 377 L CB 1.742 43.867 42.059 0.109 0.000 1.384 377 L HN 1.029 nan 8.230 nan 0.000 0.410 378 C N 0.681 120.036 119.300 0.091 0.000 2.382 378 C HA 0.907 5.367 4.460 -0.000 0.000 0.363 378 C C -0.032 175.022 174.990 0.107 0.000 1.213 378 C CA -0.890 58.181 59.018 0.087 0.000 2.363 378 C CB 0.225 28.008 27.740 0.073 0.000 2.397 378 C HN 0.660 nan 8.230 nan 0.000 0.573 379 I N 1.460 122.088 120.570 0.096 0.000 2.656 379 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 379 I C 0.883 177.056 176.117 0.092 0.000 1.144 379 I CA -0.298 61.060 61.300 0.096 0.000 1.038 379 I CB 1.788 39.841 38.000 0.089 0.000 1.244 379 I HN 1.062 nan 8.210 nan 0.000 0.420 380 G N 2.420 111.273 108.800 0.088 0.000 2.630 380 G HA2 0.375 4.335 3.960 -0.000 0.000 0.236 380 G HA3 0.375 4.335 3.960 -0.000 0.000 0.236 380 G C 1.016 175.991 174.900 0.125 0.000 1.248 380 G CA 0.593 45.747 45.100 0.090 0.000 0.844 380 G HN 1.254 nan 8.290 nan 0.000 0.588 381 G N -0.676 108.234 108.800 0.183 0.000 2.284 381 G HA2 0.229 4.189 3.960 -0.000 0.000 0.261 381 G HA3 0.229 4.189 3.960 -0.000 0.000 0.261 381 G C 1.244 176.230 174.900 0.144 0.000 0.997 381 G CA 1.081 46.358 45.100 0.295 0.000 0.621 381 G HN 2.816 nan 8.290 nan 0.000 0.534 382 G N -0.965 107.894 108.800 0.098 0.000 3.035 382 G HA2 0.259 4.219 3.960 -0.000 0.000 0.214 382 G HA3 0.259 4.219 3.960 -0.000 0.000 0.214 382 G C -0.289 174.640 174.900 0.048 0.000 1.063 382 G CA 0.578 45.710 45.100 0.054 0.000 1.109 382 G HN 1.132 nan 8.290 nan 0.000 0.563 383 M N -0.600 119.037 119.600 0.062 0.000 2.716 383 M HA 0.785 5.264 4.480 -0.000 0.000 0.278 383 M C 0.387 176.727 176.300 0.067 0.000 1.281 383 M CA -0.377 54.959 55.300 0.062 0.000 0.814 383 M CB 2.425 35.069 32.600 0.074 0.000 1.719 383 M HN 0.744 nan 8.290 nan 0.000 0.457 384 G N -0.030 108.812 108.800 0.069 0.000 2.642 384 G HA2 0.722 4.682 3.960 -0.000 0.000 0.293 384 G HA3 0.722 4.682 3.960 -0.000 0.000 0.293 384 G C -2.285 172.676 174.900 0.103 0.000 1.341 384 G CA -0.648 44.500 45.100 0.080 0.000 0.916 384 G HN 0.590 nan 8.290 nan 0.000 0.474 385 V N -0.340 119.646 119.914 0.120 0.000 2.760 385 V HA 0.898 5.018 4.120 -0.000 0.000 0.309 385 V C -0.555 175.631 176.094 0.154 0.000 1.077 385 V CA -0.054 62.341 62.300 0.160 0.000 0.910 385 V CB 1.545 33.472 31.823 0.173 0.000 1.008 385 V HN 1.724 nan 8.190 nan 0.000 0.424 386 A N 6.647 129.570 122.820 0.171 0.000 2.469 386 A HA 0.989 5.309 4.320 -0.000 0.000 0.299 386 A C -0.952 176.746 177.584 0.190 0.000 1.098 386 A CA -0.706 51.425 52.037 0.158 0.000 0.737 386 A CB 2.070 21.147 19.000 0.128 0.000 1.312 386 A HN 1.420 nan 8.150 nan 0.000 0.414 387 M N 1.545 121.238 119.600 0.154 0.000 2.238 387 M HA 0.471 4.951 4.480 -0.000 0.000 0.278 387 M C -1.918 174.436 176.300 0.090 0.000 1.040 387 M CA -0.169 55.219 55.300 0.146 0.000 0.969 387 M CB 1.318 33.998 32.600 0.134 0.000 1.694 387 M HN 0.677 nan 8.290 nan 0.000 0.472 388 C N 5.334 124.644 119.300 0.017 0.000 2.369 388 C HA 0.688 5.148 4.460 -0.000 0.000 0.358 388 C C -0.212 174.791 174.990 0.021 0.000 1.274 388 C CA -0.741 58.251 59.018 -0.043 0.000 1.935 388 C CB 0.079 27.556 27.740 -0.437 0.000 2.431 388 C HN 0.627 nan 8.230 nan 0.000 0.545 389 I N 2.805 123.486 120.570 0.184 0.000 2.466 389 I HA 0.426 4.595 4.170 -0.000 0.000 0.289 389 I C -0.074 176.252 176.117 0.348 0.000 1.026 389 I CA -0.144 61.272 61.300 0.195 0.000 1.078 389 I CB 1.488 39.562 38.000 0.123 0.000 1.249 389 I HN 0.747 nan 8.210 nan 0.000 0.429 390 E N 3.447 123.832 120.200 0.308 0.000 2.195 390 E HA 0.447 4.797 4.350 -0.000 0.000 0.271 390 E C -0.268 176.401 176.600 0.114 0.000 0.923 390 E CA -0.427 56.124 56.400 0.252 0.000 0.790 390 E CB 1.745 31.643 29.700 0.329 0.000 1.155 390 E HN 0.679 nan 8.360 nan 0.000 0.402 391 S N 3.615 119.349 115.700 0.056 0.000 2.617 391 S HA 0.411 4.880 4.470 -0.000 0.000 0.269 391 S C 0.001 174.612 174.600 0.019 0.000 1.292 391 S CA -0.718 57.494 58.200 0.019 0.000 1.010 391 S CB 0.679 63.874 63.200 -0.008 0.000 0.944 391 S HN 0.491 nan 8.310 nan 0.000 0.536 392 L N 0.000 121.227 121.223 0.007 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.845 54.840 0.009 0.000 0.813 392 L CB 0.000 42.064 42.059 0.008 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502