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 3ifr_1_B DATA FIRST_RESID 7 DATA SEQUENCE RQVIGLDIGT TSTIAILVRL PDTVVAVASR PTTLSSPHPG WAEEDPAQWW DATA SEQUENCE DNARAVLAEL KTTAGESDWR PGGICVTGXL PAVVLLDDRG AVLRPSIQQS DATA SEQUENCE DGRCGDEVAE LRAEVDSEAF LARTGNGVTQ QLVTAKLRWI ERHEPAVFGA DATA SEQUENCE IATVCGSYDY INXLLTGERV VDRNWALEGG FIDLASGTVE ADLVALAHIP DATA SEQUENCE PSAVPPAHPT HRVLGAVTAE AAALTGLPTG LPVYGGAADH IASALAAGIT DATA SEQUENCE RPGDVLLKFG GAGDIIVASA TAKSXXRLYL DYHLVPGLYA PNGCXAATGS DATA SEQUENCE ALNWLAKLLA PEAGEAAHAQ LDALAAEVPA GADGLVCLPY FLGXXXXXXD DATA SEQUENCE PFASGTFTGL SLSHTRGHLW RALLEAVALA FRHHVAVLDD IGHAPQRFFA DATA SEQUENCE SDGGTRSRVW XGIXADVLQR PVQLLANPLG SAVGAAWVAA IGGGDDLGWD DATA SEQUENCE DVXXXXRTGE KITPDPAKAE VYDRLYRDFS ALYATLHPFF HR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.223 176.300 -0.128 0.000 0.893 7 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 7 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 8 Q N 2.081 121.794 119.800 -0.146 0.000 2.351 8 Q HA 0.778 5.117 4.340 -0.002 0.000 0.273 8 Q C -1.459 174.431 176.000 -0.183 0.000 1.077 8 Q CA -1.231 54.468 55.803 -0.174 0.000 0.843 8 Q CB 3.096 31.710 28.738 -0.206 0.000 1.367 8 Q HN 0.379 nan 8.270 nan 0.000 0.449 9 V N 1.805 121.607 119.914 -0.187 0.000 3.077 9 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 9 V C -1.662 174.346 176.094 -0.142 0.000 1.276 9 V CA -0.521 61.682 62.300 -0.163 0.000 0.993 9 V CB 2.557 34.270 31.823 -0.184 0.000 1.076 9 V HN 0.633 nan 8.190 nan 0.000 0.434 10 I N 3.083 123.596 120.570 -0.096 0.000 2.433 10 I HA 0.662 4.831 4.170 -0.002 0.000 0.292 10 I C 0.508 176.605 176.117 -0.034 0.000 1.001 10 I CA -0.462 60.806 61.300 -0.054 0.000 1.119 10 I CB 2.085 40.075 38.000 -0.017 0.000 1.289 10 I HN 0.725 nan 8.210 nan 0.000 0.438 11 G N 6.279 115.059 108.800 -0.034 0.000 2.368 11 G HA2 0.598 4.557 3.960 -0.002 0.000 0.320 11 G HA3 0.598 4.557 3.960 -0.002 0.000 0.320 11 G C -1.456 173.445 174.900 0.002 0.000 1.158 11 G CA -0.321 44.767 45.100 -0.020 0.000 0.912 11 G HN 0.381 nan 8.290 nan 0.000 0.456 12 L N 2.112 123.342 121.223 0.011 0.000 2.349 12 L HA 0.641 4.980 4.340 -0.002 0.000 0.278 12 L C -1.341 175.531 176.870 0.003 0.000 0.996 12 L CA -0.896 53.956 54.840 0.020 0.000 0.825 12 L CB 2.200 44.285 42.059 0.044 0.000 1.243 12 L HN 0.422 nan 8.230 nan 0.000 0.412 13 D N 5.368 125.768 120.400 -0.000 0.000 2.441 13 D HA 0.302 4.940 4.640 -0.002 0.000 0.231 13 D C -0.582 175.706 176.300 -0.021 0.000 1.073 13 D CA -0.381 53.609 54.000 -0.017 0.000 0.850 13 D CB 0.780 41.575 40.800 -0.009 0.000 1.062 13 D HN 0.391 nan 8.370 nan 0.000 0.524 14 I N 4.098 124.636 120.570 -0.054 0.000 2.278 14 I HA 0.318 4.487 4.170 -0.002 0.000 0.300 14 I C 1.208 177.232 176.117 -0.156 0.000 1.174 14 I CA -0.242 60.968 61.300 -0.150 0.000 1.347 14 I CB -0.284 37.535 38.000 -0.303 0.000 1.473 14 I HN 0.312 nan 8.210 nan 0.000 0.595 15 G N 3.461 112.224 108.800 -0.061 0.000 2.531 15 G HA2 0.364 4.322 3.960 -0.002 0.000 0.313 15 G HA3 0.364 4.322 3.960 -0.002 0.000 0.313 15 G C 0.703 175.623 174.900 0.033 0.000 1.238 15 G CA -0.205 44.890 45.100 -0.008 0.000 0.994 15 G HN 0.418 nan 8.290 nan 0.000 0.493 16 T N -0.484 114.111 114.554 0.068 0.000 2.770 16 T HA -0.073 4.276 4.350 -0.002 0.000 0.263 16 T C 2.442 177.221 174.700 0.132 0.000 1.039 16 T CA 2.083 64.251 62.100 0.113 0.000 1.142 16 T CB -0.242 68.683 68.868 0.095 0.000 0.868 16 T HN 0.687 nan 8.240 nan 0.000 0.435 17 T N -0.796 113.819 114.554 0.101 0.000 3.044 17 T HA 0.413 4.762 4.350 -0.002 0.000 0.260 17 T C 0.433 175.189 174.700 0.093 0.000 1.019 17 T CA 0.028 62.187 62.100 0.099 0.000 0.921 17 T CB 0.088 69.003 68.868 0.078 0.000 1.053 17 T HN 0.361 nan 8.240 nan 0.000 0.533 18 S N -0.138 115.617 115.700 0.091 0.000 2.587 18 S HA 0.575 5.044 4.470 -0.002 0.000 0.269 18 S C -1.318 173.327 174.600 0.075 0.000 1.154 18 S CA -0.781 57.469 58.200 0.083 0.000 0.824 18 S CB 1.553 64.789 63.200 0.061 0.000 1.118 18 S HN 0.093 nan 8.310 nan 0.000 0.462 19 T N 1.821 116.419 114.554 0.074 0.000 2.779 19 T HA 0.658 5.007 4.350 -0.002 0.000 0.280 19 T C -0.658 174.066 174.700 0.039 0.000 0.987 19 T CA -0.327 61.808 62.100 0.058 0.000 0.966 19 T CB 0.365 69.284 68.868 0.085 0.000 0.933 19 T HN 0.586 nan 8.240 nan 0.000 0.442 20 I N 2.472 123.058 120.570 0.028 0.000 2.498 20 I HA 0.724 4.893 4.170 -0.002 0.000 0.290 20 I C -0.159 175.969 176.117 0.018 0.000 1.032 20 I CA -0.931 60.382 61.300 0.022 0.000 1.073 20 I CB 1.857 39.869 38.000 0.020 0.000 1.251 20 I HN 0.693 nan 8.210 nan 0.000 0.426 21 A N 7.028 129.860 122.820 0.019 0.000 2.413 21 A HA 0.963 5.282 4.320 -0.002 0.000 0.307 21 A C -0.864 176.732 177.584 0.019 0.000 1.087 21 A CA -0.565 51.485 52.037 0.022 0.000 0.750 21 A CB 1.476 20.497 19.000 0.034 0.000 1.296 21 A HN 0.716 nan 8.150 nan 0.000 0.423 22 I N -0.592 119.985 120.570 0.011 0.000 2.582 22 I HA 0.694 4.863 4.170 -0.002 0.000 0.292 22 I C -1.350 174.763 176.117 -0.007 0.000 1.066 22 I CA -0.984 60.315 61.300 -0.002 0.000 1.053 22 I CB 1.880 39.864 38.000 -0.027 0.000 1.241 22 I HN 0.443 nan 8.210 nan 0.000 0.421 23 L N 7.028 128.255 121.223 0.005 0.000 2.265 23 L HA 0.628 4.967 4.340 -0.002 0.000 0.289 23 L C -0.866 175.970 176.870 -0.056 0.000 1.033 23 L CA -0.240 54.596 54.840 -0.008 0.000 0.814 23 L CB 1.340 43.442 42.059 0.072 0.000 1.203 23 L HN 0.551 nan 8.230 nan 0.000 0.423 24 V N 6.018 125.867 119.914 -0.110 0.000 2.444 24 V HA 0.523 4.642 4.120 -0.002 0.000 0.294 24 V C -0.065 175.928 176.094 -0.168 0.000 1.022 24 V CA -0.735 61.474 62.300 -0.152 0.000 0.850 24 V CB 1.728 33.415 31.823 -0.226 0.000 0.992 24 V HN 0.718 nan 8.190 nan 0.000 0.426 25 R N 3.896 124.311 120.500 -0.142 0.000 2.294 25 R HA 0.612 4.950 4.340 -0.002 0.000 0.319 25 R C -1.117 175.091 176.300 -0.153 0.000 0.984 25 R CA -0.718 55.303 56.100 -0.132 0.000 0.861 25 R CB 1.011 31.258 30.300 -0.089 0.000 1.104 25 R HN 0.587 nan 8.270 nan 0.000 0.451 26 L N 6.879 128.005 121.223 -0.163 0.000 2.380 26 L HA 0.285 4.624 4.340 -0.002 0.000 0.273 26 L C -1.459 175.344 176.870 -0.111 0.000 1.138 26 L CA -0.831 53.903 54.840 -0.177 0.000 0.832 26 L CB 1.163 43.114 42.059 -0.179 0.000 1.124 26 L HN 0.692 nan 8.230 nan 0.000 0.454 27 P HA 0.290 nan 4.420 nan 0.000 0.305 27 P C -0.333 176.893 177.300 -0.122 0.000 1.600 27 P CA 0.002 63.026 63.100 -0.127 0.000 1.319 27 P CB 1.089 32.782 31.700 -0.012 0.000 1.608 28 D N -1.244 119.090 120.400 -0.110 0.000 2.345 28 D HA 0.087 4.726 4.640 -0.002 0.000 0.290 28 D C -0.414 175.848 176.300 -0.063 0.000 1.107 28 D CA 0.791 54.756 54.000 -0.059 0.000 0.836 28 D CB 0.798 41.580 40.800 -0.029 0.000 1.406 28 D HN -0.133 nan 8.370 nan 0.000 0.532 29 T N 0.767 115.269 114.554 -0.086 0.000 2.864 29 T HA 0.392 4.741 4.350 -0.002 0.000 0.299 29 T C -0.327 174.331 174.700 -0.071 0.000 1.011 29 T CA -0.445 61.617 62.100 -0.064 0.000 0.975 29 T CB 2.294 71.129 68.868 -0.054 0.000 0.962 29 T HN -0.286 nan 8.240 nan 0.000 0.448 30 V N 4.792 124.674 119.914 -0.052 0.000 2.405 30 V HA 0.079 4.198 4.120 -0.002 0.000 0.264 30 V C 1.489 177.567 176.094 -0.028 0.000 1.048 30 V CA -0.050 62.222 62.300 -0.047 0.000 0.966 30 V CB 0.693 32.495 31.823 -0.035 0.000 1.015 30 V HN 0.833 nan 8.190 nan 0.000 0.477 31 V N 3.981 123.881 119.914 -0.025 0.000 2.379 31 V HA 0.169 4.288 4.120 -0.002 0.000 0.245 31 V C 0.982 177.086 176.094 0.017 0.000 1.044 31 V CA 1.692 63.992 62.300 0.000 0.000 1.036 31 V CB -0.277 31.554 31.823 0.013 0.000 0.664 31 V HN 0.951 nan 8.190 nan 0.000 0.453 32 A N -1.073 121.760 122.820 0.020 0.000 2.589 32 A HA 0.700 5.019 4.320 -0.002 0.000 0.296 32 A C -1.412 176.185 177.584 0.021 0.000 1.062 32 A CA -0.354 51.699 52.037 0.027 0.000 0.686 32 A CB 1.854 20.885 19.000 0.051 0.000 1.282 32 A HN -0.049 nan 8.150 nan 0.000 0.404 33 V N 0.555 120.477 119.914 0.015 0.000 2.604 33 V HA 0.881 5.000 4.120 -0.002 0.000 0.305 33 V C 0.254 176.356 176.094 0.012 0.000 1.043 33 V CA 0.057 62.364 62.300 0.013 0.000 0.888 33 V CB 1.625 33.453 31.823 0.009 0.000 0.995 33 V HN 1.748 nan 8.190 nan 0.000 0.429 34 A N 3.203 126.031 122.820 0.014 0.000 2.475 34 A HA 1.000 5.319 4.320 -0.002 0.000 0.301 34 A C -0.463 177.128 177.584 0.012 0.000 1.059 34 A CA -0.232 51.810 52.037 0.008 0.000 0.710 34 A CB 2.176 21.177 19.000 0.002 0.000 1.288 34 A HN 1.293 nan 8.150 nan 0.000 0.408 35 S N 1.209 116.916 115.700 0.011 0.000 2.579 35 S HA 0.920 5.389 4.470 -0.002 0.000 0.272 35 S C -1.259 173.353 174.600 0.020 0.000 1.141 35 S CA -0.970 57.241 58.200 0.019 0.000 0.843 35 S CB 1.821 65.035 63.200 0.023 0.000 1.122 35 S HN 0.757 nan 8.310 nan 0.000 0.468 36 R N 0.748 121.267 120.500 0.032 0.000 2.651 36 R HA 0.631 4.969 4.340 -0.002 0.000 0.278 36 R C -3.246 173.087 176.300 0.055 0.000 1.010 36 R CA -2.095 54.026 56.100 0.036 0.000 0.896 36 R CB 1.691 32.011 30.300 0.033 0.000 1.211 36 R HN 0.526 nan 8.270 nan 0.000 0.456 37 P HA 0.171 nan 4.420 nan 0.000 0.272 37 P C -0.527 176.828 177.300 0.092 0.000 1.223 37 P CA -0.033 63.106 63.100 0.065 0.000 0.784 37 P CB 0.634 32.365 31.700 0.052 0.000 0.923 38 T N 1.211 115.834 114.554 0.115 0.000 2.887 38 T HA 0.422 4.771 4.350 -0.002 0.000 0.288 38 T C -0.432 174.349 174.700 0.134 0.000 1.021 38 T CA -0.346 61.851 62.100 0.162 0.000 1.000 38 T CB 0.918 69.937 68.868 0.253 0.000 1.034 38 T HN 0.196 nan 8.240 nan 0.000 0.467 39 T N 3.275 117.901 114.554 0.119 0.000 2.749 39 T HA 0.433 4.782 4.350 -0.002 0.000 0.287 39 T C -0.423 174.333 174.700 0.092 0.000 0.970 39 T CA -0.521 61.629 62.100 0.083 0.000 0.980 39 T CB 0.495 69.392 68.868 0.048 0.000 0.924 39 T HN 0.252 nan 8.240 nan 0.000 0.456 40 L N 3.703 124.980 121.223 0.089 0.000 2.276 40 L HA 0.561 4.900 4.340 -0.002 0.000 0.286 40 L C 0.183 177.091 176.870 0.064 0.000 1.061 40 L CA 0.186 55.079 54.840 0.089 0.000 0.807 40 L CB 1.280 43.393 42.059 0.090 0.000 1.177 40 L HN 0.554 nan 8.230 nan 0.000 0.429 41 S N 2.550 118.287 115.700 0.061 0.000 2.449 41 S HA 0.668 5.137 4.470 -0.002 0.000 0.310 41 S C -0.513 174.130 174.600 0.073 0.000 1.096 41 S CA -0.469 57.760 58.200 0.049 0.000 1.095 41 S CB 0.684 63.906 63.200 0.037 0.000 1.007 41 S HN 0.755 nan 8.310 nan 0.000 0.474 42 S N 4.821 120.552 115.700 0.052 0.000 2.532 42 S HA 0.464 4.933 4.470 -0.002 0.000 0.256 42 S C -2.369 172.203 174.600 -0.047 0.000 1.298 42 S CA -1.076 57.168 58.200 0.074 0.000 1.166 42 S CB 1.171 64.424 63.200 0.089 0.000 1.022 42 S HN 0.526 nan 8.310 nan 0.000 0.480 43 P HA 0.116 nan 4.420 nan 0.000 0.226 43 P C -0.423 176.256 177.300 -1.034 0.000 1.153 43 P CA 0.983 63.803 63.100 -0.466 0.000 0.777 43 P CB -0.033 31.440 31.700 -0.379 0.000 0.794 44 H N -3.378 115.389 119.070 -0.504 0.000 3.037 44 H HA 0.339 4.894 4.556 -0.002 0.000 0.355 44 H C -2.682 172.454 175.328 -0.320 0.000 1.263 44 H CA -2.343 53.341 56.048 -0.606 0.000 1.129 44 H CB 0.942 29.970 29.762 -1.224 0.000 1.861 44 H HN -0.304 nan 8.280 nan 0.000 0.546 45 P HA 0.007 nan 4.420 nan 0.000 0.262 45 P C 0.907 178.280 177.300 0.122 0.000 1.182 45 P CA 1.764 64.882 63.100 0.030 0.000 0.761 45 P CB 0.418 32.130 31.700 0.020 0.000 0.795 46 G N 0.747 109.625 108.800 0.131 0.000 2.205 46 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.261 46 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.261 46 G C -0.250 174.795 174.900 0.242 0.000 0.980 46 G CA -0.496 44.697 45.100 0.154 0.000 0.632 46 G HN 0.342 nan 8.290 nan 0.000 0.533 47 W N 0.878 122.156 121.300 -0.036 0.000 2.184 47 W HA 0.687 5.346 4.660 -0.002 0.000 0.338 47 W C 0.410 176.899 176.519 -0.051 0.000 1.257 47 W CA -0.084 57.221 57.345 -0.067 0.000 1.243 47 W CB 1.161 30.596 29.460 -0.042 0.000 1.122 47 W HN 0.866 nan 8.180 nan 0.000 0.585 48 A N 2.754 125.631 122.820 0.095 0.000 2.530 48 A HA 0.608 4.927 4.320 -0.002 0.000 0.279 48 A C -0.879 176.725 177.584 0.034 0.000 1.109 48 A CA -0.706 51.369 52.037 0.064 0.000 0.763 48 A CB 0.708 19.728 19.000 0.033 0.000 1.257 48 A HN 0.599 nan 8.150 nan 0.000 0.424 49 E N 1.254 121.494 120.200 0.066 0.000 2.369 49 E HA 0.643 4.992 4.350 -0.002 0.000 0.270 49 E C -1.048 175.580 176.600 0.047 0.000 0.909 49 E CA -0.713 55.712 56.400 0.041 0.000 0.775 49 E CB 2.659 32.386 29.700 0.046 0.000 1.270 49 E HN 0.721 nan 8.360 nan 0.000 0.445 50 E N 0.345 120.546 120.200 0.002 0.000 2.446 50 E HA 0.222 4.571 4.350 -0.002 0.000 0.276 50 E C -1.619 174.778 176.600 -0.339 0.000 0.969 50 E CA -0.790 55.559 56.400 -0.086 0.000 0.800 50 E CB 1.890 31.650 29.700 0.099 0.000 1.341 50 E HN 0.235 nan 8.360 nan 0.000 0.460 51 D N 1.179 121.302 120.400 -0.461 0.000 2.427 51 D HA 0.251 4.890 4.640 -0.002 0.000 0.226 51 D C -2.043 173.776 176.300 -0.802 0.000 1.076 51 D CA -2.391 51.319 54.000 -0.483 0.000 0.849 51 D CB 1.543 42.192 40.800 -0.251 0.000 1.052 51 D HN -0.016 nan 8.370 nan 0.000 0.515 52 P HA -0.079 nan 4.420 nan 0.000 0.219 52 P C 0.943 178.197 177.300 -0.076 0.000 1.146 52 P CA 0.963 63.589 63.100 -0.790 0.000 0.808 52 P CB 0.298 31.647 31.700 -0.585 0.000 0.779 53 A N -0.458 122.336 122.820 -0.044 0.000 2.015 53 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 53 A C 2.321 179.993 177.584 0.147 0.000 1.163 53 A CA 1.360 53.488 52.037 0.151 0.000 0.646 53 A CB -1.159 17.894 19.000 0.088 0.000 0.806 53 A HN 0.189 nan 8.150 nan 0.000 0.448 54 Q N -1.314 118.491 119.800 0.007 0.000 2.123 54 Q HA -0.162 4.177 4.340 -0.002 0.000 0.199 54 Q C 1.778 177.914 176.000 0.226 0.000 0.966 54 Q CA 1.273 57.112 55.803 0.061 0.000 0.845 54 Q CB -0.155 28.581 28.738 -0.003 0.000 0.907 54 Q HN 0.835 nan 8.270 nan 0.000 0.439 55 W N 0.136 121.543 121.300 0.179 0.000 2.333 55 W HA -0.248 4.411 4.660 -0.002 0.000 0.316 55 W C 2.099 178.759 176.519 0.234 0.000 1.215 55 W CA 0.359 57.824 57.345 0.200 0.000 1.278 55 W CB -1.555 28.057 29.460 0.252 0.000 1.154 55 W HN 0.436 nan 8.180 nan 0.000 0.486 56 W N 1.443 122.952 121.300 0.349 0.000 2.388 56 W HA -0.214 4.445 4.660 -0.002 0.000 0.294 56 W C 1.292 177.891 176.519 0.132 0.000 1.212 56 W CA 1.897 59.364 57.345 0.203 0.000 1.271 56 W CB -0.443 29.113 29.460 0.160 0.000 1.126 56 W HN -0.076 nan 8.180 nan 0.000 0.535 57 D N -0.164 120.248 120.400 0.020 0.000 2.149 57 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 57 D C 1.874 178.096 176.300 -0.129 0.000 0.972 57 D CA 1.482 55.399 54.000 -0.139 0.000 0.835 57 D CB -0.360 40.445 40.800 0.008 0.000 0.966 57 D HN 0.180 nan 8.370 nan 0.000 0.476 58 N N -0.245 118.453 118.700 -0.004 0.000 2.069 58 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 58 N C 1.788 177.266 175.510 -0.055 0.000 1.031 58 N CA 0.902 53.957 53.050 0.008 0.000 0.852 58 N CB -0.052 38.499 38.487 0.107 0.000 1.018 58 N HN 0.107 nan 8.380 nan 0.000 0.423 59 A N 1.949 124.727 122.820 -0.069 0.000 1.865 59 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 59 A C 2.121 179.543 177.584 -0.269 0.000 1.191 59 A CA 1.299 53.264 52.037 -0.119 0.000 0.623 59 A CB -0.557 18.412 19.000 -0.052 0.000 0.826 59 A HN 0.242 nan 8.150 nan 0.000 0.444 60 R N -0.578 119.609 120.500 -0.522 0.000 2.094 60 R HA -0.177 4.162 4.340 -0.002 0.000 0.239 60 R C 2.511 178.662 176.300 -0.250 0.000 1.137 60 R CA 1.538 57.343 56.100 -0.492 0.000 0.943 60 R CB -0.591 29.344 30.300 -0.609 0.000 0.850 60 R HN 0.532 nan 8.270 nan 0.000 0.433 61 A N 0.910 123.616 122.820 -0.190 0.000 1.873 61 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 61 A C 2.431 179.962 177.584 -0.089 0.000 1.186 61 A CA 1.787 53.752 52.037 -0.119 0.000 0.616 61 A CB -0.750 18.199 19.000 -0.085 0.000 0.823 61 A HN 0.274 nan 8.150 nan 0.000 0.442 62 V N -1.826 118.047 119.914 -0.069 0.000 2.515 62 V HA -0.169 3.950 4.120 -0.002 0.000 0.250 62 V C 2.277 178.353 176.094 -0.029 0.000 1.058 62 V CA 1.805 64.083 62.300 -0.036 0.000 1.064 62 V CB -1.030 30.787 31.823 -0.011 0.000 0.675 62 V HN 0.439 nan 8.190 nan 0.000 0.461 63 L N 0.801 122.000 121.223 -0.038 0.000 2.027 63 L HA -0.029 4.310 4.340 -0.002 0.000 0.206 63 L C 3.081 179.921 176.870 -0.049 0.000 1.074 63 L CA 1.725 56.570 54.840 0.008 0.000 0.745 63 L CB -0.946 41.124 42.059 0.018 0.000 0.898 63 L HN 0.406 nan 8.230 nan 0.000 0.433 64 A N -0.352 122.402 122.820 -0.109 0.000 1.940 64 A HA -0.270 4.048 4.320 -0.002 0.000 0.219 64 A C 2.259 179.727 177.584 -0.193 0.000 1.176 64 A CA 1.928 53.858 52.037 -0.178 0.000 0.631 64 A CB -0.537 18.373 19.000 -0.149 0.000 0.814 64 A HN 0.483 nan 8.150 nan 0.000 0.446 65 E N -0.715 119.412 120.200 -0.122 0.000 2.110 65 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 65 E C 1.785 178.328 176.600 -0.095 0.000 0.988 65 E CA 0.929 57.270 56.400 -0.099 0.000 0.804 65 E CB -0.145 29.520 29.700 -0.058 0.000 0.745 65 E HN 0.386 nan 8.360 nan 0.000 0.458 66 L N 1.681 122.872 121.223 -0.053 0.000 2.043 66 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 66 L C 2.399 179.221 176.870 -0.081 0.000 1.075 66 L CA 1.881 56.741 54.840 0.034 0.000 0.752 66 L CB -0.651 41.529 42.059 0.201 0.000 0.891 66 L HN 0.100 nan 8.230 nan 0.000 0.432 67 K N -1.647 118.462 120.400 -0.485 0.000 2.076 67 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 67 K C 1.959 178.269 176.600 -0.484 0.000 1.051 67 K CA 1.551 57.224 56.287 -1.024 0.000 0.949 67 K CB -0.072 31.425 32.500 -1.672 0.000 0.726 67 K HN 0.222 nan 8.250 nan 0.000 0.443 68 T N 0.743 115.102 114.554 -0.324 0.000 2.788 68 T HA -0.100 4.248 4.350 -0.002 0.000 0.268 68 T C 1.659 176.291 174.700 -0.114 0.000 1.044 68 T CA 1.944 63.929 62.100 -0.192 0.000 1.139 68 T CB -0.278 68.501 68.868 -0.148 0.000 0.867 68 T HN 0.382 nan 8.240 nan 0.000 0.454 69 T N 1.609 116.112 114.554 -0.086 0.000 2.821 69 T HA 0.062 4.411 4.350 -0.002 0.000 0.267 69 T C 2.331 177.028 174.700 -0.004 0.000 1.046 69 T CA 1.057 63.137 62.100 -0.033 0.000 1.139 69 T CB -0.349 68.511 68.868 -0.013 0.000 0.871 69 T HN 0.411 nan 8.240 nan 0.000 0.454 70 A N 0.679 123.511 122.820 0.020 0.000 1.930 70 A HA 0.501 4.820 4.320 -0.002 0.000 0.215 70 A C 1.459 179.076 177.584 0.055 0.000 1.176 70 A CA 0.961 53.047 52.037 0.083 0.000 0.632 70 A CB -0.986 18.156 19.000 0.237 0.000 0.819 70 A HN 0.872 nan 8.150 nan 0.000 0.445 71 G N -1.177 107.623 108.800 -0.001 0.000 2.787 71 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.685 71 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.685 71 G C 0.147 175.078 174.900 0.052 0.000 1.437 71 G CA 0.091 45.188 45.100 -0.005 0.000 0.872 71 G HN 0.301 nan 8.290 nan 0.000 0.566 72 E N -0.066 120.155 120.200 0.036 0.000 2.268 72 E HA -0.136 4.213 4.350 -0.002 0.000 0.195 72 E C 2.693 179.362 176.600 0.115 0.000 0.995 72 E CA 1.479 57.930 56.400 0.086 0.000 0.836 72 E CB -0.083 29.643 29.700 0.043 0.000 0.763 72 E HN 0.641 nan 8.360 nan 0.000 0.491 73 S N 0.275 116.021 115.700 0.077 0.000 2.446 73 S HA -0.043 4.426 4.470 -0.002 0.000 0.225 73 S C 1.364 176.008 174.600 0.074 0.000 1.016 73 S CA 0.530 58.767 58.200 0.063 0.000 0.943 73 S CB 0.242 63.464 63.200 0.036 0.000 0.786 73 S HN 0.064 nan 8.310 nan 0.000 0.508 74 D N 0.036 120.497 120.400 0.100 0.000 2.388 74 D HA 0.123 4.762 4.640 -0.002 0.000 0.221 74 D C -0.958 175.448 176.300 0.177 0.000 1.133 74 D CA -0.214 53.847 54.000 0.102 0.000 0.831 74 D CB 0.129 40.976 40.800 0.078 0.000 0.962 74 D HN 0.535 nan 8.370 nan 0.000 0.502 75 W N 2.059 123.348 121.300 -0.020 0.000 2.295 75 W HA 0.246 4.905 4.660 -0.002 0.000 0.333 75 W C -0.582 175.926 176.519 -0.018 0.000 0.990 75 W CA -0.536 56.797 57.345 -0.020 0.000 1.453 75 W CB 0.494 29.944 29.460 -0.017 0.000 1.263 75 W HN -0.249 nan 8.180 nan 0.000 0.380 76 R N 5.032 125.289 120.500 -0.406 0.000 2.593 76 R HA 0.212 4.551 4.340 -0.002 0.000 0.258 76 R C -2.767 173.264 176.300 -0.449 0.000 1.410 76 R CA -1.495 54.377 56.100 -0.381 0.000 1.537 76 R CB 0.548 30.744 30.300 -0.174 0.000 1.362 76 R HN 0.246 nan 8.270 nan 0.000 0.734 77 P HA 0.067 nan 4.420 nan 0.000 0.268 77 P C 0.911 178.033 177.300 -0.296 0.000 1.204 77 P CA 0.387 63.184 63.100 -0.505 0.000 0.768 77 P CB 0.852 32.168 31.700 -0.640 0.000 0.842 78 G N 1.419 110.107 108.800 -0.186 0.000 3.192 78 G HA2 0.486 4.445 3.960 -0.002 0.000 0.239 78 G HA3 0.486 4.445 3.960 -0.002 0.000 0.239 78 G C 0.323 175.204 174.900 -0.030 0.000 1.084 78 G CA 0.172 45.210 45.100 -0.103 0.000 0.784 78 G HN 0.797 nan 8.290 nan 0.000 0.540 79 G N -0.605 108.181 108.800 -0.024 0.000 2.547 79 G HA2 0.486 4.445 3.960 -0.002 0.000 0.291 79 G HA3 0.486 4.445 3.960 -0.002 0.000 0.291 79 G C -2.093 172.851 174.900 0.073 0.000 1.471 79 G CA -0.604 44.552 45.100 0.095 0.000 0.798 79 G HN 0.397 nan 8.290 nan 0.000 0.504 80 I N -0.492 120.170 120.570 0.153 0.000 2.722 80 I HA 0.709 4.878 4.170 -0.002 0.000 0.295 80 I C -1.198 175.030 176.117 0.185 0.000 1.161 80 I CA -0.885 60.483 61.300 0.113 0.000 1.032 80 I CB 2.084 40.130 38.000 0.075 0.000 1.244 80 I HN 0.802 nan 8.210 nan 0.000 0.421 81 C N 7.292 126.664 119.300 0.120 0.000 2.482 81 C HA 0.744 5.203 4.460 -0.002 0.000 0.317 81 C C -0.924 174.105 174.990 0.065 0.000 1.197 81 C CA -0.287 58.805 59.018 0.124 0.000 1.432 81 C CB 1.021 28.824 27.740 0.105 0.000 2.062 81 C HN 0.524 nan 8.230 nan 0.000 0.471 82 V N 5.543 125.497 119.914 0.067 0.000 2.427 82 V HA 0.669 4.788 4.120 -0.002 0.000 0.286 82 V C 0.570 176.606 176.094 -0.097 0.000 1.034 82 V CA 0.056 62.379 62.300 0.038 0.000 0.893 82 V CB 1.445 33.335 31.823 0.113 0.000 0.982 82 V HN 0.995 nan 8.190 nan 0.000 0.452 83 T N 2.542 116.988 114.554 -0.179 0.000 2.888 83 T HA 0.938 5.287 4.350 -0.002 0.000 0.288 83 T C -0.188 174.338 174.700 -0.290 0.000 1.063 83 T CA 0.254 62.085 62.100 -0.448 0.000 1.010 83 T CB 1.893 70.603 68.868 -0.264 0.000 1.214 83 T HN 1.343 nan 8.240 nan 0.000 0.533 87 P HA 0.661 nan 4.420 nan 0.000 0.291 87 P C -0.617 176.818 177.300 0.224 0.000 1.340 87 P CA 0.003 63.184 63.100 0.135 0.000 0.799 87 P CB 1.094 32.669 31.700 -0.208 0.000 0.917 88 A N 3.563 126.586 122.820 0.338 0.000 2.332 88 A HA 0.469 4.788 4.320 -0.002 0.000 0.258 88 A C -0.180 177.645 177.584 0.401 0.000 1.087 88 A CA -0.357 51.859 52.037 0.299 0.000 0.802 88 A CB 0.480 19.659 19.000 0.299 0.000 1.042 88 A HN 0.360 nan 8.150 nan 0.000 0.489 89 V N 2.347 122.427 119.914 0.277 0.000 2.357 89 V HA 0.422 4.541 4.120 -0.002 0.000 0.284 89 V C -0.432 175.759 176.094 0.162 0.000 1.018 89 V CA -0.365 62.097 62.300 0.269 0.000 0.841 89 V CB 1.027 32.969 31.823 0.199 0.000 0.991 89 V HN 0.598 nan 8.190 nan 0.000 0.437 90 V N 6.682 126.667 119.914 0.118 0.000 2.540 90 V HA 0.550 4.669 4.120 -0.002 0.000 0.302 90 V C -0.362 175.714 176.094 -0.031 0.000 1.035 90 V CA -0.548 61.747 62.300 -0.008 0.000 0.873 90 V CB 1.977 33.761 31.823 -0.066 0.000 0.992 90 V HN 0.661 nan 8.190 nan 0.000 0.428 91 L N 5.964 127.152 121.223 -0.059 0.000 2.325 91 L HA 0.644 4.982 4.340 -0.002 0.000 0.281 91 L C -0.846 175.978 176.870 -0.077 0.000 1.004 91 L CA -0.393 54.424 54.840 -0.037 0.000 0.823 91 L CB 1.640 43.701 42.059 0.004 0.000 1.236 91 L HN 0.392 nan 8.230 nan 0.000 0.415 92 L N 2.170 123.351 121.223 -0.069 0.000 2.334 92 L HA 0.500 4.839 4.340 -0.002 0.000 0.276 92 L C -0.307 176.534 176.870 -0.048 0.000 1.014 92 L CA -0.963 53.840 54.840 -0.062 0.000 0.815 92 L CB 1.884 43.917 42.059 -0.043 0.000 1.268 92 L HN 0.581 nan 8.230 nan 0.000 0.428 93 D N -0.239 120.137 120.400 -0.039 0.000 2.447 93 D HA 0.039 4.678 4.640 -0.002 0.000 0.265 93 D C 0.591 176.873 176.300 -0.031 0.000 1.250 93 D CA -0.429 53.551 54.000 -0.034 0.000 1.046 93 D CB 0.491 41.277 40.800 -0.024 0.000 1.095 93 D HN 0.447 nan 8.370 nan 0.000 0.555 94 D N -0.919 119.464 120.400 -0.028 0.000 2.370 94 D HA -0.247 4.392 4.640 -0.002 0.000 0.190 94 D C 1.455 177.741 176.300 -0.023 0.000 1.019 94 D CA 1.544 55.529 54.000 -0.025 0.000 0.869 94 D CB -0.007 40.782 40.800 -0.019 0.000 0.944 94 D HN 0.241 nan 8.370 nan 0.000 0.456 95 R N -0.249 120.239 120.500 -0.019 0.000 2.426 95 R HA 0.201 4.540 4.340 -0.002 0.000 0.263 95 R C 0.619 176.909 176.300 -0.016 0.000 0.961 95 R CA 0.520 56.609 56.100 -0.017 0.000 1.086 95 R CB -0.377 29.915 30.300 -0.013 0.000 1.186 95 R HN 0.261 nan 8.270 nan 0.000 0.537 96 G N -0.045 108.745 108.800 -0.016 0.000 2.147 96 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 96 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 96 G C 0.091 174.996 174.900 0.009 0.000 1.005 96 G CA 0.361 45.458 45.100 -0.004 0.000 0.713 96 G HN 0.598 nan 8.290 nan 0.000 0.515 97 A N -0.788 122.027 122.820 -0.008 0.000 2.279 97 A HA 0.824 5.143 4.320 -0.002 0.000 0.303 97 A C 0.492 178.048 177.584 -0.046 0.000 1.108 97 A CA -0.121 51.909 52.037 -0.013 0.000 0.830 97 A CB 1.406 20.400 19.000 -0.010 0.000 1.106 97 A HN 1.151 nan 8.150 nan 0.000 0.493 98 V N 2.859 122.728 119.914 -0.075 0.000 2.461 98 V HA 0.098 4.217 4.120 -0.002 0.000 0.275 98 V C 1.183 177.233 176.094 -0.074 0.000 1.047 98 V CA 0.083 62.306 62.300 -0.130 0.000 0.955 98 V CB 0.696 32.392 31.823 -0.212 0.000 0.988 98 V HN 0.860 nan 8.190 nan 0.000 0.471 99 L N 4.296 125.485 121.223 -0.057 0.000 2.068 99 L HA 0.143 4.482 4.340 -0.002 0.000 0.204 99 L C 1.299 178.168 176.870 -0.003 0.000 1.076 99 L CA 1.227 56.057 54.840 -0.016 0.000 0.753 99 L CB -0.162 41.898 42.059 0.003 0.000 0.910 99 L HN 0.781 nan 8.230 nan 0.000 0.439 100 R N -0.691 119.801 120.500 -0.014 0.000 2.846 100 R HA 0.515 4.854 4.340 -0.002 0.000 0.263 100 R C -2.871 173.404 176.300 -0.041 0.000 1.080 100 R CA -1.773 54.331 56.100 0.007 0.000 0.961 100 R CB 0.389 30.726 30.300 0.061 0.000 1.231 100 R HN -0.314 nan 8.270 nan 0.000 0.465 101 P HA 0.017 nan 4.420 nan 0.000 0.271 101 P C -0.560 176.687 177.300 -0.089 0.000 1.218 101 P CA -0.205 62.846 63.100 -0.082 0.000 0.780 101 P CB 0.900 32.578 31.700 -0.037 0.000 0.901 102 S N 2.070 117.679 115.700 -0.152 0.000 2.552 102 S HA 0.094 4.563 4.470 -0.002 0.000 0.289 102 S C 0.085 174.683 174.600 -0.003 0.000 1.304 102 S CA -0.309 57.858 58.200 -0.055 0.000 1.063 102 S CB -0.705 62.482 63.200 -0.022 0.000 0.848 102 S HN 0.191 nan 8.310 nan 0.000 0.499 103 I N 5.345 125.920 120.570 0.009 0.000 2.315 103 I HA 0.236 4.405 4.170 -0.002 0.000 0.291 103 I C 0.457 176.594 176.117 0.033 0.000 1.006 103 I CA -0.878 60.392 61.300 -0.050 0.000 1.265 103 I CB 1.152 39.060 38.000 -0.154 0.000 1.387 103 I HN 0.559 nan 8.210 nan 0.000 0.475 104 Q N 4.463 124.287 119.800 0.040 0.000 2.396 104 Q HA 0.088 4.427 4.340 -0.002 0.000 0.221 104 Q C 0.756 176.776 176.000 0.034 0.000 1.025 104 Q CA -0.390 55.466 55.803 0.089 0.000 0.946 104 Q CB 0.723 29.523 28.738 0.102 0.000 1.224 104 Q HN 0.540 nan 8.270 nan 0.000 0.539 105 Q N -0.363 119.467 119.800 0.049 0.000 2.297 105 Q HA -0.067 4.272 4.340 -0.002 0.000 0.204 105 Q C 1.404 177.399 176.000 -0.009 0.000 0.962 105 Q CA 1.509 57.318 55.803 0.011 0.000 0.879 105 Q CB -0.548 28.201 28.738 0.018 0.000 0.947 105 Q HN 0.581 nan 8.270 nan 0.000 0.462 106 S N 0.308 116.011 115.700 0.006 0.000 2.474 106 S HA -0.102 4.367 4.470 -0.002 0.000 0.235 106 S C 0.792 175.378 174.600 -0.023 0.000 0.997 106 S CA 0.297 58.496 58.200 -0.002 0.000 0.949 106 S CB -0.455 62.757 63.200 0.020 0.000 0.766 106 S HN 0.471 nan 8.310 nan 0.000 0.517 107 D N 1.550 121.920 120.400 -0.050 0.000 2.443 107 D HA 0.119 4.758 4.640 -0.002 0.000 0.234 107 D C 0.680 176.909 176.300 -0.118 0.000 1.172 107 D CA 0.802 54.739 54.000 -0.104 0.000 0.878 107 D CB 0.645 41.323 40.800 -0.203 0.000 1.204 107 D HN 0.345 nan 8.370 nan 0.000 0.453 108 G N 2.204 110.935 108.800 -0.115 0.000 3.839 108 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.286 108 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.286 108 G C 1.326 176.150 174.900 -0.126 0.000 1.005 108 G CA -0.254 44.791 45.100 -0.092 0.000 0.824 108 G HN 0.581 nan 8.290 nan 0.000 0.489 109 R N -0.240 120.078 120.500 -0.303 0.000 2.235 109 R HA 0.007 4.346 4.340 -0.002 0.000 0.213 109 R C 1.328 177.449 176.300 -0.298 0.000 1.059 109 R CA 1.262 57.144 56.100 -0.364 0.000 0.997 109 R CB -0.720 28.996 30.300 -0.973 0.000 0.884 109 R HN 0.369 nan 8.270 nan 0.000 0.462 110 C N -0.355 118.793 119.300 -0.253 0.000 2.395 110 C HA 0.578 5.037 4.460 -0.002 0.000 0.315 110 C C 1.853 176.845 174.990 0.003 0.000 1.399 110 C CA -0.968 58.010 59.018 -0.067 0.000 1.788 110 C CB -0.378 27.318 27.740 -0.073 0.000 2.564 110 C HN 0.473 nan 8.230 nan 0.000 0.552 111 G N 1.947 110.751 108.800 0.007 0.000 2.529 111 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 111 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 111 G C 1.164 176.085 174.900 0.036 0.000 1.177 111 G CA 1.727 46.836 45.100 0.014 0.000 0.773 111 G HN 0.537 nan 8.290 nan 0.000 0.573 112 D N 1.023 121.469 120.400 0.077 0.000 2.123 112 D HA -0.092 4.547 4.640 -0.002 0.000 0.196 112 D C 2.578 178.911 176.300 0.055 0.000 0.992 112 D CA 1.341 55.386 54.000 0.074 0.000 0.833 112 D CB -0.241 40.624 40.800 0.108 0.000 0.954 112 D HN 0.473 nan 8.370 nan 0.000 0.455 113 E N 0.845 121.089 120.200 0.072 0.000 2.204 113 E HA -0.078 4.271 4.350 -0.002 0.000 0.194 113 E C 2.383 178.973 176.600 -0.018 0.000 0.989 113 E CA 0.273 56.693 56.400 0.034 0.000 0.824 113 E CB -0.660 29.076 29.700 0.061 0.000 0.756 113 E HN 0.196 nan 8.360 nan 0.000 0.477 114 V N 2.420 122.320 119.914 -0.023 0.000 2.261 114 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 114 V C 2.660 178.725 176.094 -0.050 0.000 1.047 114 V CA 2.099 64.365 62.300 -0.057 0.000 1.015 114 V CB -1.097 30.696 31.823 -0.051 0.000 0.642 114 V HN 0.358 nan 8.190 nan 0.000 0.446 115 A N -0.492 122.316 122.820 -0.020 0.000 1.903 115 A HA -0.347 3.972 4.320 -0.002 0.000 0.219 115 A C 2.139 179.711 177.584 -0.019 0.000 1.191 115 A CA 2.478 54.508 52.037 -0.012 0.000 0.638 115 A CB -0.655 18.349 19.000 0.007 0.000 0.823 115 A HN 0.616 nan 8.150 nan 0.000 0.451 116 E N -0.355 119.835 120.200 -0.015 0.000 2.033 116 E HA -0.184 4.165 4.350 -0.002 0.000 0.199 116 E C 1.967 178.544 176.600 -0.038 0.000 1.011 116 E CA 1.511 57.901 56.400 -0.016 0.000 0.815 116 E CB -0.329 29.365 29.700 -0.009 0.000 0.755 116 E HN 0.602 nan 8.360 nan 0.000 0.451 117 L N 0.050 121.231 121.223 -0.070 0.000 1.997 117 L HA -0.304 4.035 4.340 -0.002 0.000 0.216 117 L C 2.672 179.467 176.870 -0.124 0.000 1.074 117 L CA 1.651 56.418 54.840 -0.122 0.000 0.763 117 L CB -0.326 41.623 42.059 -0.184 0.000 0.890 117 L HN 0.093 nan 8.230 nan 0.000 0.434 118 R N -0.634 119.803 120.500 -0.104 0.000 2.073 118 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 118 R C 2.316 178.589 176.300 -0.045 0.000 1.134 118 R CA 1.479 57.531 56.100 -0.081 0.000 0.952 118 R CB -0.443 29.825 30.300 -0.054 0.000 0.850 118 R HN 0.402 nan 8.270 nan 0.000 0.433 119 A N 0.107 122.909 122.820 -0.029 0.000 2.067 119 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 119 A C 1.909 179.486 177.584 -0.011 0.000 1.158 119 A CA 1.318 53.347 52.037 -0.013 0.000 0.661 119 A CB -0.259 18.738 19.000 -0.006 0.000 0.801 119 A HN 0.414 nan 8.150 nan 0.000 0.452 120 E N -0.212 119.975 120.200 -0.021 0.000 2.127 120 E HA 0.070 4.419 4.350 -0.002 0.000 0.191 120 E C 0.551 177.148 176.600 -0.004 0.000 0.964 120 E CA 0.864 57.259 56.400 -0.007 0.000 0.832 120 E CB 0.246 29.943 29.700 -0.004 0.000 0.790 120 E HN 0.472 nan 8.360 nan 0.000 0.465 121 V N -0.357 119.541 119.914 -0.027 0.000 3.193 121 V HA 0.372 4.491 4.120 -0.002 0.000 0.320 121 V C -0.336 175.760 176.094 0.004 0.000 1.112 121 V CA -1.023 61.276 62.300 -0.002 0.000 1.026 121 V CB 1.524 33.343 31.823 -0.007 0.000 1.128 121 V HN -0.016 nan 8.190 nan 0.000 0.452 122 D N 0.608 121.033 120.400 0.042 0.000 2.316 122 D HA 0.303 4.942 4.640 -0.002 0.000 0.245 122 D C 1.022 177.362 176.300 0.066 0.000 1.171 122 D CA 0.487 54.513 54.000 0.044 0.000 0.856 122 D CB 1.621 42.451 40.800 0.050 0.000 1.090 122 D HN 0.606 nan 8.370 nan 0.000 0.476 123 S N 2.624 118.343 115.700 0.032 0.000 2.402 123 S HA -0.118 4.351 4.470 -0.002 0.000 0.229 123 S C 1.357 176.015 174.600 0.096 0.000 1.021 123 S CA 0.849 59.066 58.200 0.028 0.000 0.974 123 S CB 0.015 63.210 63.200 -0.009 0.000 0.800 123 S HN 0.487 nan 8.310 nan 0.000 0.484 124 E N 1.561 121.805 120.200 0.073 0.000 2.033 124 E HA 0.165 4.514 4.350 -0.002 0.000 0.189 124 E C 2.274 178.918 176.600 0.073 0.000 0.979 124 E CA 1.091 57.531 56.400 0.067 0.000 0.802 124 E CB -0.777 28.949 29.700 0.042 0.000 0.763 124 E HN 0.404 nan 8.360 nan 0.000 0.449 125 A N 0.291 123.153 122.820 0.070 0.000 2.042 125 A HA -0.225 4.094 4.320 -0.002 0.000 0.222 125 A C 2.103 179.725 177.584 0.064 0.000 1.167 125 A CA 1.572 53.642 52.037 0.055 0.000 0.649 125 A CB -0.791 18.242 19.000 0.055 0.000 0.809 125 A HN 0.327 nan 8.150 nan 0.000 0.457 126 F N -0.343 119.585 119.950 -0.035 0.000 2.149 126 F HA 0.009 4.534 4.527 -0.003 0.000 0.294 126 F C 1.801 177.555 175.800 -0.077 0.000 1.095 126 F CA 1.405 59.374 58.000 -0.052 0.000 1.276 126 F CB -0.292 38.672 39.000 -0.060 0.000 1.023 126 F HN 0.187 nan 8.300 nan 0.000 0.480 127 L N 1.058 122.371 121.223 0.150 0.000 2.081 127 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 127 L C 2.320 179.135 176.870 -0.091 0.000 1.080 127 L CA 2.133 56.976 54.840 0.006 0.000 0.754 127 L CB -1.383 40.711 42.059 0.057 0.000 0.893 127 L HN 0.208 nan 8.230 nan 0.000 0.433 128 A N -0.569 122.214 122.820 -0.062 0.000 1.855 128 A HA -0.214 4.105 4.320 -0.002 0.000 0.215 128 A C 2.536 180.044 177.584 -0.126 0.000 1.191 128 A CA 1.667 53.659 52.037 -0.075 0.000 0.613 128 A CB -0.671 18.304 19.000 -0.042 0.000 0.829 128 A HN 0.460 nan 8.150 nan 0.000 0.442 129 R N -1.441 118.962 120.500 -0.161 0.000 2.091 129 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 129 R C 1.803 177.948 176.300 -0.259 0.000 1.136 129 R CA 2.021 58.003 56.100 -0.197 0.000 0.959 129 R CB -0.308 29.851 30.300 -0.235 0.000 0.856 129 R HN 0.511 nan 8.270 nan 0.000 0.437 130 T N -2.015 112.301 114.554 -0.398 0.000 3.015 130 T HA 0.158 4.507 4.350 -0.002 0.000 0.250 130 T C 0.883 175.410 174.700 -0.288 0.000 1.057 130 T CA 0.722 62.555 62.100 -0.445 0.000 1.066 130 T CB 0.734 69.066 68.868 -0.893 0.000 0.959 130 T HN 0.588 nan 8.240 nan 0.000 0.488 131 G N 2.010 110.671 108.800 -0.232 0.000 2.212 131 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.266 131 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.266 131 G C 0.058 174.838 174.900 -0.200 0.000 0.978 131 G CA 0.037 45.040 45.100 -0.162 0.000 0.632 131 G HN 0.525 nan 8.290 nan 0.000 0.537 132 N N 0.236 118.740 118.700 -0.326 0.000 2.225 132 N HA 0.530 5.268 4.740 -0.002 0.000 0.298 132 N C 0.473 175.662 175.510 -0.535 0.000 1.076 132 N CA -0.016 52.644 53.050 -0.649 0.000 0.792 132 N CB 1.745 39.967 38.487 -0.442 0.000 1.498 132 N HN 0.341 nan 8.380 nan 0.000 0.474 133 G N -0.040 108.144 108.800 -1.025 0.000 2.594 133 G HA2 0.187 4.146 3.960 -0.002 0.000 0.243 133 G HA3 0.187 4.146 3.960 -0.002 0.000 0.243 133 G C 0.174 174.997 174.900 -0.128 0.000 1.229 133 G CA -0.350 44.575 45.100 -0.291 0.000 0.843 133 G HN 0.320 nan 8.290 nan 0.000 0.578 134 V N 2.102 121.926 119.914 -0.149 0.000 2.364 134 V HA 0.375 4.494 4.120 -0.002 0.000 0.252 134 V C 0.881 176.883 176.094 -0.152 0.000 1.075 134 V CA 0.589 62.701 62.300 -0.314 0.000 1.033 134 V CB -0.814 30.773 31.823 -0.393 0.000 1.116 134 V HN 1.089 nan 8.190 nan 0.000 0.488 135 T N 0.725 115.202 114.554 -0.127 0.000 2.787 135 T HA 0.314 4.663 4.350 -0.002 0.000 0.297 135 T C 0.538 175.189 174.700 -0.082 0.000 1.221 135 T CA -0.748 61.316 62.100 -0.059 0.000 1.006 135 T CB 1.829 70.711 68.868 0.022 0.000 1.328 135 T HN 0.293 nan 8.240 nan 0.000 0.509 136 Q N -0.219 119.543 119.800 -0.064 0.000 2.297 136 Q HA -0.191 4.148 4.340 -0.002 0.000 0.208 136 Q C 1.947 177.894 176.000 -0.089 0.000 0.981 136 Q CA 1.529 57.284 55.803 -0.080 0.000 0.876 136 Q CB -0.102 28.588 28.738 -0.080 0.000 0.921 136 Q HN 0.768 nan 8.270 nan 0.000 0.446 137 Q N 0.265 120.022 119.800 -0.071 0.000 2.378 137 Q HA 0.014 4.353 4.340 -0.002 0.000 0.205 137 Q C 0.079 176.005 176.000 -0.123 0.000 0.954 137 Q CA -0.071 55.688 55.803 -0.073 0.000 0.901 137 Q CB 0.238 28.959 28.738 -0.027 0.000 0.981 137 Q HN 0.283 nan 8.270 nan 0.000 0.483 138 L N 0.740 121.875 121.223 -0.148 0.000 2.490 138 L HA -0.066 4.273 4.340 -0.002 0.000 0.274 138 L C 1.384 178.117 176.870 -0.228 0.000 1.201 138 L CA -0.500 54.207 54.840 -0.221 0.000 0.869 138 L CB 0.738 42.666 42.059 -0.218 0.000 1.123 138 L HN 0.050 nan 8.230 nan 0.000 0.484 139 V N 2.216 121.918 119.914 -0.354 0.000 2.407 139 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 139 V C 2.254 178.288 176.094 -0.101 0.000 1.055 139 V CA 2.259 64.421 62.300 -0.230 0.000 1.049 139 V CB -0.536 31.070 31.823 -0.363 0.000 0.662 139 V HN 1.008 nan 8.190 nan 0.000 0.455 140 T N 0.613 115.033 114.554 -0.223 0.000 2.653 140 T HA -0.296 4.053 4.350 -0.002 0.000 0.268 140 T C 2.040 176.715 174.700 -0.042 0.000 1.035 140 T CA 1.926 63.986 62.100 -0.068 0.000 1.154 140 T CB -0.495 68.294 68.868 -0.132 0.000 0.862 140 T HN 0.607 nan 8.240 nan 0.000 0.441 141 A N 1.464 124.231 122.820 -0.089 0.000 1.877 141 A HA -0.133 4.185 4.320 -0.002 0.000 0.216 141 A C 2.288 179.881 177.584 0.016 0.000 1.186 141 A CA 1.737 53.742 52.037 -0.055 0.000 0.620 141 A CB -0.464 18.484 19.000 -0.086 0.000 0.822 141 A HN 0.474 nan 8.150 nan 0.000 0.443 142 K N -0.545 119.858 120.400 0.005 0.000 2.097 142 K HA 0.006 4.325 4.320 -0.002 0.000 0.206 142 K C 1.891 178.595 176.600 0.173 0.000 1.049 142 K CA 1.168 57.478 56.287 0.038 0.000 0.933 142 K CB -0.325 32.168 32.500 -0.012 0.000 0.717 142 K HN 0.454 nan 8.250 nan 0.000 0.442 143 L N 0.307 121.648 121.223 0.197 0.000 2.017 143 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 143 L C 2.487 179.511 176.870 0.257 0.000 1.073 143 L CA 1.311 56.343 54.840 0.321 0.000 0.745 143 L CB -0.233 42.052 42.059 0.376 0.000 0.894 143 L HN 0.128 nan 8.230 nan 0.000 0.432 144 R N -1.311 119.260 120.500 0.119 0.000 2.148 144 R HA -0.215 4.124 4.340 -0.002 0.000 0.227 144 R C 2.020 178.345 176.300 0.042 0.000 1.103 144 R CA 1.520 57.618 56.100 -0.003 0.000 0.983 144 R CB -0.315 29.938 30.300 -0.078 0.000 0.874 144 R HN 0.416 nan 8.270 nan 0.000 0.451 145 W N 0.760 122.035 121.300 -0.041 0.000 2.358 145 W HA -0.137 4.522 4.660 -0.002 0.000 0.303 145 W C 1.439 177.973 176.519 0.024 0.000 1.208 145 W CA 1.309 58.634 57.345 -0.033 0.000 1.274 145 W CB -0.077 29.292 29.460 -0.152 0.000 1.138 145 W HN -0.042 nan 8.180 nan 0.000 0.515 146 I N 0.540 121.294 120.570 0.307 0.000 2.439 146 I HA -0.255 3.914 4.170 -0.002 0.000 0.251 146 I C 2.476 178.568 176.117 -0.042 0.000 1.139 146 I CA 1.854 63.290 61.300 0.228 0.000 1.438 146 I CB -0.607 37.645 38.000 0.421 0.000 1.085 146 I HN 0.140 nan 8.210 nan 0.000 0.427 147 E N 1.658 121.659 120.200 -0.331 0.000 2.072 147 E HA -0.294 4.055 4.350 -0.002 0.000 0.191 147 E C 2.381 178.746 176.600 -0.391 0.000 0.985 147 E CA 1.215 57.138 56.400 -0.794 0.000 0.801 147 E CB -0.081 28.740 29.700 -1.465 0.000 0.750 147 E HN 0.398 nan 8.360 nan 0.000 0.452 148 R N -0.870 119.447 120.500 -0.305 0.000 2.073 148 R HA -0.130 4.208 4.340 -0.002 0.000 0.229 148 R C 1.596 177.650 176.300 -0.409 0.000 1.120 148 R CA 1.878 57.797 56.100 -0.303 0.000 0.967 148 R CB -0.217 29.935 30.300 -0.247 0.000 0.862 148 R HN 0.280 nan 8.270 nan 0.000 0.436 149 H N -0.707 117.993 119.070 -0.616 0.000 2.582 149 H HA 0.264 4.819 4.556 -0.002 0.000 0.269 149 H C -0.064 175.049 175.328 -0.358 0.000 0.962 149 H CA 0.686 56.342 56.048 -0.653 0.000 1.230 149 H CB 0.794 29.706 29.762 -1.417 0.000 1.445 149 H HN 0.316 nan 8.280 nan 0.000 0.528 150 E N 0.173 120.294 120.200 -0.133 0.000 4.139 150 E HA 0.112 4.461 4.350 -0.002 0.000 0.227 150 E C -2.171 174.468 176.600 0.065 0.000 1.187 150 E CA -1.223 55.188 56.400 0.018 0.000 1.324 150 E CB 1.400 31.174 29.700 0.122 0.000 1.207 150 E HN 0.205 nan 8.360 nan 0.000 0.422 151 P HA -0.251 nan 4.420 nan 0.000 0.217 151 P C 1.342 178.725 177.300 0.138 0.000 1.148 151 P CA 1.299 64.440 63.100 0.069 0.000 0.828 151 P CB 0.271 31.971 31.700 0.000 0.000 0.783 152 A N -0.434 122.440 122.820 0.091 0.000 1.877 152 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 152 A C 2.413 180.056 177.584 0.100 0.000 1.186 152 A CA 1.992 54.078 52.037 0.082 0.000 0.620 152 A CB -1.678 17.357 19.000 0.059 0.000 0.822 152 A HN 0.055 nan 8.150 nan 0.000 0.443 153 V N -1.289 118.696 119.914 0.118 0.000 2.287 153 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 153 V C 2.288 178.468 176.094 0.143 0.000 1.053 153 V CA 2.232 64.605 62.300 0.120 0.000 1.027 153 V CB -0.950 30.956 31.823 0.139 0.000 0.646 153 V HN 0.610 nan 8.190 nan 0.000 0.447 154 F N 1.840 121.820 119.950 0.049 0.000 2.126 154 F HA -0.142 4.384 4.527 -0.002 0.000 0.299 154 F C 2.196 178.022 175.800 0.042 0.000 1.096 154 F CA 1.829 59.862 58.000 0.055 0.000 1.255 154 F CB -0.785 38.249 39.000 0.057 0.000 0.997 154 F HN 0.163 nan 8.300 nan 0.000 0.479 155 G N -0.835 108.066 108.800 0.170 0.000 2.443 155 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.219 155 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.219 155 G C 1.573 176.463 174.900 -0.017 0.000 1.131 155 G CA 0.524 45.663 45.100 0.065 0.000 0.775 155 G HN 0.566 nan 8.290 nan 0.000 0.547 156 A N -0.135 122.680 122.820 -0.009 0.000 2.251 156 A HA 0.444 4.763 4.320 -0.002 0.000 0.209 156 A C 0.877 178.426 177.584 -0.059 0.000 1.187 156 A CA -0.387 51.636 52.037 -0.024 0.000 0.823 156 A CB -0.165 18.835 19.000 -0.000 0.000 0.846 156 A HN 0.316 nan 8.150 nan 0.000 0.486 157 I N 0.450 120.951 120.570 -0.115 0.000 2.505 157 I HA 0.104 4.273 4.170 -0.002 0.000 0.287 157 I C 1.312 177.357 176.117 -0.121 0.000 1.104 157 I CA -0.015 61.204 61.300 -0.135 0.000 1.387 157 I CB 1.360 39.217 38.000 -0.238 0.000 1.404 157 I HN 0.263 nan 8.210 nan 0.000 0.528 158 A N 4.494 127.264 122.820 -0.084 0.000 2.108 158 A HA 0.272 4.591 4.320 -0.002 0.000 0.206 158 A C 0.763 178.304 177.584 -0.070 0.000 1.212 158 A CA 0.464 52.458 52.037 -0.072 0.000 0.843 158 A CB 0.453 19.421 19.000 -0.053 0.000 0.902 158 A HN 0.607 nan 8.150 nan 0.000 0.477 159 T N -0.572 113.942 114.554 -0.067 0.000 3.032 159 T HA 0.473 4.822 4.350 -0.002 0.000 0.312 159 T C -1.515 173.152 174.700 -0.054 0.000 1.078 159 T CA -0.262 61.799 62.100 -0.065 0.000 1.028 159 T CB 1.763 70.594 68.868 -0.061 0.000 1.091 159 T HN 0.323 nan 8.240 nan 0.000 0.457 160 V N 4.014 123.907 119.914 -0.034 0.000 2.555 160 V HA 0.916 5.035 4.120 -0.002 0.000 0.302 160 V C -0.388 175.642 176.094 -0.107 0.000 1.038 160 V CA -0.298 62.021 62.300 0.031 0.000 0.887 160 V CB 0.551 32.486 31.823 0.187 0.000 0.991 160 V HN 1.313 nan 8.190 nan 0.000 0.434 161 C N 3.568 122.693 119.300 -0.292 0.000 3.284 161 C HA 0.953 5.412 4.460 -0.002 0.000 0.348 161 C C 0.400 174.885 174.990 -0.841 0.000 1.448 161 C CA -0.134 58.309 59.018 -0.958 0.000 1.223 161 C CB 0.979 28.357 27.740 -0.603 0.000 1.588 161 C HN 1.256 nan 8.230 nan 0.000 0.451 162 G N 0.301 108.283 108.800 -1.364 0.000 2.557 162 G HA2 0.528 4.487 3.960 -0.002 0.000 0.302 162 G HA3 0.528 4.487 3.960 -0.002 0.000 0.302 162 G C 0.827 175.512 174.900 -0.358 0.000 1.311 162 G CA 0.363 45.012 45.100 -0.751 0.000 1.030 162 G HN 1.749 nan 8.290 nan 0.000 0.509 163 S N -0.959 114.581 115.700 -0.267 0.000 2.336 163 S HA -0.142 4.327 4.470 -0.002 0.000 0.216 163 S C 2.167 176.663 174.600 -0.173 0.000 1.032 163 S CA 1.815 59.862 58.200 -0.256 0.000 0.973 163 S CB -0.939 61.807 63.200 -0.757 0.000 0.888 163 S HN 0.792 nan 8.310 nan 0.000 0.455 164 Y N 1.890 122.107 120.300 -0.138 0.000 2.352 164 Y HA 0.129 4.678 4.550 -0.002 0.000 0.292 164 Y C 1.679 177.560 175.900 -0.032 0.000 1.136 164 Y CA 0.696 58.757 58.100 -0.064 0.000 1.227 164 Y CB -1.015 37.421 38.460 -0.040 0.000 0.991 164 Y HN 0.094 nan 8.280 nan 0.000 0.545 165 D N 0.339 120.511 120.400 -0.380 0.000 2.123 165 D HA -0.242 4.397 4.640 -0.002 0.000 0.196 165 D C 1.832 178.069 176.300 -0.106 0.000 0.992 165 D CA 1.836 55.684 54.000 -0.255 0.000 0.833 165 D CB -0.680 39.834 40.800 -0.476 0.000 0.954 165 D HN 0.511 nan 8.370 nan 0.000 0.455 166 Y N 1.829 122.031 120.300 -0.162 0.000 2.145 166 Y HA -0.202 4.346 4.550 -0.002 0.000 0.286 166 Y C 2.188 178.068 175.900 -0.033 0.000 1.145 166 Y CA 1.125 59.183 58.100 -0.070 0.000 1.148 166 Y CB -0.313 38.174 38.460 0.045 0.000 0.981 166 Y HN -0.138 nan 8.280 nan 0.000 0.507 167 I N 0.571 121.086 120.570 -0.093 0.000 2.286 167 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 167 I C 1.094 177.148 176.117 -0.104 0.000 1.115 167 I CA 0.893 62.149 61.300 -0.074 0.000 1.392 167 I CB -1.748 36.361 38.000 0.182 0.000 1.065 167 I HN 0.248 nan 8.210 nan 0.000 0.418 171 L N -0.218 120.872 121.223 -0.222 0.000 2.127 171 L HA 0.030 4.369 4.340 -0.002 0.000 0.203 171 L C 2.120 178.961 176.870 -0.048 0.000 1.080 171 L CA 1.914 56.740 54.840 -0.024 0.000 0.768 171 L CB -0.299 41.802 42.059 0.069 0.000 0.924 171 L HN 0.443 nan 8.230 nan 0.000 0.444 172 T N -4.767 109.734 114.554 -0.088 0.000 3.014 172 T HA 0.235 4.583 4.350 -0.002 0.000 0.250 172 T C 1.523 176.167 174.700 -0.092 0.000 1.060 172 T CA 0.490 62.540 62.100 -0.083 0.000 1.040 172 T CB 0.677 69.484 68.868 -0.101 0.000 0.971 172 T HN 0.373 nan 8.240 nan 0.000 0.497 173 G N 1.603 110.334 108.800 -0.115 0.000 2.168 173 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.263 173 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.263 173 G C -0.148 174.691 174.900 -0.102 0.000 0.977 173 G CA 0.241 45.277 45.100 -0.107 0.000 0.659 173 G HN 0.616 nan 8.290 nan 0.000 0.533 174 E N -0.314 119.818 120.200 -0.113 0.000 2.283 174 E HA 0.473 4.822 4.350 -0.002 0.000 0.267 174 E C 0.392 176.925 176.600 -0.112 0.000 1.045 174 E CA -0.761 55.571 56.400 -0.112 0.000 0.884 174 E CB 1.231 30.849 29.700 -0.137 0.000 1.106 174 E HN 0.371 nan 8.360 nan 0.000 0.408 175 R N 1.619 122.061 120.500 -0.097 0.000 2.402 175 R HA 0.320 4.659 4.340 -0.002 0.000 0.290 175 R C -0.819 175.431 176.300 -0.084 0.000 1.321 175 R CA -0.283 55.763 56.100 -0.090 0.000 1.283 175 R CB 0.045 30.302 30.300 -0.073 0.000 1.111 175 R HN 0.362 nan 8.270 nan 0.000 0.578 176 V N 0.607 120.463 119.914 -0.097 0.000 3.160 176 V HA 0.799 4.918 4.120 -0.002 0.000 0.310 176 V C -0.456 175.592 176.094 -0.076 0.000 1.181 176 V CA -0.848 61.413 62.300 -0.065 0.000 1.047 176 V CB 1.990 33.771 31.823 -0.069 0.000 1.068 176 V HN 0.248 nan 8.190 nan 0.000 0.441 177 V N -1.432 118.470 119.914 -0.020 0.000 2.960 177 V HA 0.689 4.807 4.120 -0.002 0.000 0.315 177 V C -0.323 175.844 176.094 0.122 0.000 1.087 177 V CA -0.533 61.739 62.300 -0.047 0.000 0.982 177 V CB 1.587 33.342 31.823 -0.114 0.000 1.039 177 V HN 1.093 nan 8.190 nan 0.000 0.437 178 D N 1.284 121.785 120.400 0.169 0.000 2.455 178 D HA 0.145 4.784 4.640 -0.002 0.000 0.241 178 D C 1.279 177.763 176.300 0.305 0.000 1.138 178 D CA 0.214 54.386 54.000 0.287 0.000 0.877 178 D CB 1.302 42.359 40.800 0.428 0.000 1.187 178 D HN 0.598 nan 8.370 nan 0.000 0.451 179 R N 2.661 123.280 120.500 0.199 0.000 2.127 179 R HA -0.133 4.206 4.340 -0.002 0.000 0.238 179 R C 1.633 178.102 176.300 0.281 0.000 1.134 179 R CA 1.080 57.276 56.100 0.161 0.000 0.975 179 R CB -0.252 29.984 30.300 -0.107 0.000 0.865 179 R HN 0.431 nan 8.270 nan 0.000 0.447 180 N N 0.010 118.897 118.700 0.311 0.000 2.142 180 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 180 N C 1.340 177.029 175.510 0.298 0.000 1.023 180 N CA 1.069 54.316 53.050 0.329 0.000 0.852 180 N CB -0.279 38.389 38.487 0.302 0.000 0.998 180 N HN 0.306 nan 8.380 nan 0.000 0.424 181 W N 2.138 123.549 121.300 0.185 0.000 2.332 181 W HA -0.177 4.482 4.660 -0.001 0.000 0.321 181 W C 2.395 178.992 176.519 0.129 0.000 1.219 181 W CA 2.705 60.121 57.345 0.119 0.000 1.277 181 W CB -0.632 28.841 29.460 0.022 0.000 1.161 181 W HN 0.072 nan 8.180 nan 0.000 0.476 182 A N 0.061 123.105 122.820 0.373 0.000 1.948 182 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 182 A C 1.946 179.530 177.584 -0.000 0.000 1.177 182 A CA 1.978 54.142 52.037 0.212 0.000 0.636 182 A CB -1.150 18.104 19.000 0.424 0.000 0.815 182 A HN 0.495 nan 8.150 nan 0.000 0.449 183 L N -0.043 121.226 121.223 0.077 0.000 2.023 183 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 183 L C 2.220 179.029 176.870 -0.102 0.000 1.073 183 L CA 2.358 57.224 54.840 0.042 0.000 0.745 183 L CB -0.645 41.517 42.059 0.172 0.000 0.900 183 L HN 0.494 nan 8.230 nan 0.000 0.435 184 E N -0.664 119.475 120.200 -0.102 0.000 2.204 184 E HA -0.128 4.220 4.350 -0.002 0.000 0.194 184 E C 1.962 178.381 176.600 -0.302 0.000 0.989 184 E CA 0.819 57.130 56.400 -0.149 0.000 0.824 184 E CB -0.378 29.283 29.700 -0.066 0.000 0.756 184 E HN 0.696 nan 8.360 nan 0.000 0.477 185 G N 0.351 108.846 108.800 -0.508 0.000 2.484 185 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.218 185 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.218 185 G C 1.136 175.552 174.900 -0.806 0.000 1.130 185 G CA 0.557 45.187 45.100 -0.782 0.000 0.784 185 G HN 0.428 nan 8.290 nan 0.000 0.543 186 G N -1.350 107.111 108.800 -0.566 0.000 2.168 186 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.197 186 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.197 186 G C 0.645 175.350 174.900 -0.325 0.000 0.997 186 G CA 0.298 45.181 45.100 -0.361 0.000 0.658 186 G HN 0.267 nan 8.290 nan 0.000 0.513 187 F N 0.470 120.388 119.950 -0.053 0.000 2.717 187 F HA 0.519 5.045 4.527 -0.001 0.000 0.295 187 F C 1.440 177.240 175.800 -0.000 0.000 1.117 187 F CA -0.758 57.239 58.000 -0.005 0.000 1.361 187 F CB 0.385 39.398 39.000 0.022 0.000 1.112 187 F HN 0.121 nan 8.300 nan 0.000 0.594 188 I N 0.760 121.402 120.570 0.121 0.000 2.336 188 I HA 0.131 4.300 4.170 -0.002 0.000 0.292 188 I C -0.217 175.907 176.117 0.010 0.000 0.991 188 I CA -0.730 60.631 61.300 0.101 0.000 1.227 188 I CB 0.993 39.090 38.000 0.162 0.000 1.366 188 I HN -0.173 nan 8.210 nan 0.000 0.466 189 D N 5.929 126.342 120.400 0.023 0.000 2.317 189 D HA 0.040 4.679 4.640 -0.002 0.000 0.252 189 D C 0.799 177.116 176.300 0.028 0.000 1.174 189 D CA -0.300 53.691 54.000 -0.016 0.000 0.866 189 D CB 1.490 42.289 40.800 -0.000 0.000 1.127 189 D HN 0.303 nan 8.370 nan 0.000 0.467 190 L N 4.798 126.013 121.223 -0.013 0.000 2.131 190 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 190 L C 2.289 179.197 176.870 0.064 0.000 1.092 190 L CA 1.666 56.520 54.840 0.024 0.000 0.759 190 L CB -1.062 40.955 42.059 -0.069 0.000 0.903 190 L HN 0.612 nan 8.230 nan 0.000 0.435 191 A N -1.530 121.306 122.820 0.026 0.000 1.969 191 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 191 A C 2.428 180.050 177.584 0.062 0.000 1.169 191 A CA 1.802 53.860 52.037 0.035 0.000 0.635 191 A CB -0.551 18.455 19.000 0.009 0.000 0.810 191 A HN 0.555 nan 8.150 nan 0.000 0.445 192 S N -2.365 113.375 115.700 0.066 0.000 2.503 192 S HA 0.372 4.841 4.470 -0.002 0.000 0.215 192 S C 1.489 176.143 174.600 0.090 0.000 1.003 192 S CA 1.161 59.401 58.200 0.067 0.000 0.910 192 S CB -0.257 62.974 63.200 0.052 0.000 0.790 192 S HN 1.878 nan 8.310 nan 0.000 0.514 193 G N 1.626 110.509 108.800 0.138 0.000 2.203 193 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.263 193 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.263 193 G C 0.219 175.179 174.900 0.101 0.000 1.012 193 G CA 0.926 46.129 45.100 0.172 0.000 0.749 193 G HN 1.408 nan 8.290 nan 0.000 0.512 194 T N -3.809 110.801 114.554 0.093 0.000 2.901 194 T HA 0.672 5.021 4.350 -0.002 0.000 0.293 194 T C 0.005 174.761 174.700 0.094 0.000 1.084 194 T CA -0.311 61.836 62.100 0.078 0.000 1.008 194 T CB 2.326 71.227 68.868 0.054 0.000 1.170 194 T HN 0.823 nan 8.240 nan 0.000 0.509 195 V N 2.729 122.701 119.914 0.097 0.000 2.485 195 V HA 0.209 4.328 4.120 -0.002 0.000 0.287 195 V C 0.498 176.642 176.094 0.083 0.000 1.022 195 V CA 0.160 62.528 62.300 0.113 0.000 1.067 195 V CB -0.057 31.818 31.823 0.088 0.000 0.967 195 V HN 0.802 nan 8.190 nan 0.000 0.479 196 E N 3.430 123.688 120.200 0.096 0.000 2.179 196 E HA 0.485 4.834 4.350 -0.002 0.000 0.275 196 E C 0.824 177.470 176.600 0.077 0.000 0.945 196 E CA -0.239 56.205 56.400 0.073 0.000 0.792 196 E CB 2.150 31.887 29.700 0.063 0.000 1.125 196 E HN 0.628 nan 8.360 nan 0.000 0.397 197 A N 3.648 126.501 122.820 0.056 0.000 1.877 197 A HA -0.222 4.096 4.320 -0.002 0.000 0.216 197 A C 1.687 179.316 177.584 0.075 0.000 1.186 197 A CA 2.031 54.099 52.037 0.051 0.000 0.620 197 A CB -0.443 18.579 19.000 0.037 0.000 0.822 197 A HN 0.750 nan 8.150 nan 0.000 0.443 198 D N 0.644 121.090 120.400 0.078 0.000 2.149 198 D HA -0.201 4.438 4.640 -0.002 0.000 0.198 198 D C 1.761 178.143 176.300 0.136 0.000 0.990 198 D CA 1.547 55.604 54.000 0.096 0.000 0.839 198 D CB -0.780 40.069 40.800 0.081 0.000 0.948 198 D HN 0.481 nan 8.370 nan 0.000 0.460 199 L N 0.102 121.418 121.223 0.155 0.000 2.156 199 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 199 L C 2.814 179.884 176.870 0.333 0.000 1.095 199 L CA 0.354 55.333 54.840 0.232 0.000 0.770 199 L CB -0.159 42.027 42.059 0.212 0.000 0.914 199 L HN -0.053 nan 8.230 nan 0.000 0.439 200 V N 0.141 120.204 119.914 0.248 0.000 2.270 200 V HA -0.289 3.830 4.120 -0.002 0.000 0.245 200 V C 2.819 179.020 176.094 0.178 0.000 1.043 200 V CA 1.731 64.123 62.300 0.153 0.000 1.014 200 V CB -0.947 30.836 31.823 -0.066 0.000 0.645 200 V HN 0.473 nan 8.190 nan 0.000 0.447 201 A N -0.183 122.724 122.820 0.146 0.000 1.929 201 A HA -0.305 4.014 4.320 -0.002 0.000 0.221 201 A C 2.254 179.970 177.584 0.219 0.000 1.211 201 A CA 2.411 54.550 52.037 0.171 0.000 0.657 201 A CB -0.862 18.221 19.000 0.138 0.000 0.827 201 A HN 0.480 nan 8.150 nan 0.000 0.462 202 L N -1.434 119.900 121.223 0.185 0.000 2.137 202 L HA -0.270 4.069 4.340 -0.002 0.000 0.213 202 L C 2.748 179.600 176.870 -0.029 0.000 1.085 202 L CA 1.606 56.511 54.840 0.109 0.000 0.760 202 L CB -0.560 41.564 42.059 0.108 0.000 0.893 202 L HN 0.534 nan 8.230 nan 0.000 0.434 203 A N -2.368 120.524 122.820 0.120 0.000 2.251 203 A HA -0.057 4.262 4.320 -0.002 0.000 0.209 203 A C 0.738 178.453 177.584 0.218 0.000 1.187 203 A CA 0.249 52.355 52.037 0.114 0.000 0.823 203 A CB -0.607 18.608 19.000 0.359 0.000 0.846 203 A HN 0.729 nan 8.150 nan 0.000 0.486 204 H N -1.506 117.713 119.070 0.247 0.000 2.936 204 H HA -0.163 4.392 4.556 -0.002 0.000 0.276 204 H C 0.034 175.573 175.328 0.351 0.000 1.216 204 H CA 0.375 56.592 56.048 0.281 0.000 1.132 204 H CB -2.110 27.817 29.762 0.274 0.000 1.303 204 H HN 0.767 nan 8.280 nan 0.000 0.370 205 I N -2.295 118.448 120.570 0.289 0.000 2.863 205 I HA 0.662 4.830 4.170 -0.002 0.000 0.311 205 I C -2.426 173.711 176.117 0.032 0.000 1.026 205 I CA -2.691 58.645 61.300 0.060 0.000 1.077 205 I CB 1.566 39.530 38.000 -0.061 0.000 1.262 205 I HN -0.312 nan 8.210 nan 0.000 0.461 206 P HA 0.279 nan 4.420 nan 0.000 0.271 206 P C -2.273 174.996 177.300 -0.050 0.000 1.218 206 P CA -1.385 61.702 63.100 -0.021 0.000 0.780 206 P CB 0.018 31.698 31.700 -0.034 0.000 0.901 207 P HA -0.210 nan 4.420 nan 0.000 0.217 207 P C 1.523 178.780 177.300 -0.072 0.000 1.148 207 P CA 1.758 64.820 63.100 -0.063 0.000 0.828 207 P CB -0.278 31.405 31.700 -0.028 0.000 0.783 208 S N -0.691 114.977 115.700 -0.053 0.000 2.442 208 S HA -0.113 4.356 4.470 -0.002 0.000 0.236 208 S C 2.007 176.566 174.600 -0.068 0.000 1.007 208 S CA 1.061 59.231 58.200 -0.051 0.000 0.965 208 S CB -1.257 61.919 63.200 -0.040 0.000 0.773 208 S HN 0.124 nan 8.310 nan 0.000 0.504 209 A N 1.053 123.821 122.820 -0.087 0.000 2.015 209 A HA 0.277 4.596 4.320 -0.002 0.000 0.219 209 A C 1.043 178.563 177.584 -0.106 0.000 1.163 209 A CA 0.794 52.772 52.037 -0.099 0.000 0.646 209 A CB -0.515 18.414 19.000 -0.117 0.000 0.806 209 A HN 0.455 nan 8.150 nan 0.000 0.448 210 V N 2.171 121.997 119.914 -0.146 0.000 2.385 210 V HA 0.248 4.367 4.120 -0.002 0.000 0.269 210 V C -2.365 173.693 176.094 -0.061 0.000 1.043 210 V CA -1.704 60.516 62.300 -0.133 0.000 0.906 210 V CB 0.899 32.531 31.823 -0.319 0.000 0.995 210 V HN 0.193 nan 8.190 nan 0.000 0.467 211 P HA 0.216 nan 4.420 nan 0.000 0.269 211 P C -2.575 174.734 177.300 0.015 0.000 1.215 211 P CA -1.202 61.882 63.100 -0.027 0.000 0.780 211 P CB -0.227 31.439 31.700 -0.055 0.000 0.898 212 P HA 0.049 nan 4.420 nan 0.000 0.265 212 P C -0.461 176.884 177.300 0.075 0.000 1.187 212 P CA 0.312 63.436 63.100 0.040 0.000 0.766 212 P CB 0.184 31.900 31.700 0.027 0.000 0.820 213 A N 2.777 125.656 122.820 0.098 0.000 2.351 213 A HA 0.374 4.693 4.320 -0.002 0.000 0.257 213 A C -0.189 177.474 177.584 0.132 0.000 1.087 213 A CA 0.090 52.204 52.037 0.129 0.000 0.798 213 A CB 0.083 19.159 19.000 0.128 0.000 1.033 213 A HN 0.729 nan 8.150 nan 0.000 0.488 214 H N 1.462 120.542 119.070 0.017 0.000 2.865 214 H HA 0.454 5.009 4.556 -0.002 0.000 0.362 214 H C -3.064 172.247 175.328 -0.027 0.000 1.114 214 H CA -1.746 54.292 56.048 -0.017 0.000 1.208 214 H CB 2.553 32.310 29.762 -0.009 0.000 1.727 214 H HN 0.430 nan 8.280 nan 0.000 0.534 215 P HA 0.131 nan 4.420 nan 0.000 0.285 215 P C 0.716 177.851 177.300 -0.275 0.000 1.259 215 P CA -0.253 62.641 63.100 -0.344 0.000 0.794 215 P CB 1.235 32.711 31.700 -0.373 0.000 0.940 216 T N 1.407 115.971 114.554 0.017 0.000 2.653 216 T HA -0.228 4.121 4.350 -0.002 0.000 0.268 216 T C 1.535 176.344 174.700 0.181 0.000 1.035 216 T CA 2.005 64.195 62.100 0.150 0.000 1.154 216 T CB -0.992 67.976 68.868 0.166 0.000 0.862 216 T HN 0.638 nan 8.240 nan 0.000 0.441 217 H N 0.978 120.133 119.070 0.143 0.000 2.521 217 H HA 0.161 4.716 4.556 -0.002 0.000 0.286 217 H C 1.065 176.574 175.328 0.301 0.000 1.034 217 H CA 0.410 56.614 56.048 0.260 0.000 1.278 217 H CB -0.190 29.754 29.762 0.302 0.000 1.386 217 H HN 0.253 nan 8.280 nan 0.000 0.567 218 R N 1.062 121.320 120.500 -0.403 0.000 2.560 218 R HA 0.327 4.666 4.340 -0.002 0.000 0.270 218 R C -0.262 176.155 176.300 0.196 0.000 1.074 218 R CA -0.685 55.330 56.100 -0.141 0.000 1.140 218 R CB 1.604 31.678 30.300 -0.377 0.000 1.073 218 R HN -0.045 nan 8.270 nan 0.000 0.527 219 V N 3.834 123.786 119.914 0.063 0.000 2.572 219 V HA -0.070 4.049 4.120 -0.002 0.000 0.291 219 V C 1.058 177.126 176.094 -0.044 0.000 1.039 219 V CA 0.251 62.428 62.300 -0.205 0.000 1.055 219 V CB 1.046 32.707 31.823 -0.270 0.000 0.969 219 V HN 0.638 nan 8.190 nan 0.000 0.482 220 L N 4.565 125.679 121.223 -0.183 0.000 2.200 220 L HA 0.632 4.971 4.340 -0.002 0.000 0.200 220 L C 0.874 177.593 176.870 -0.251 0.000 1.072 220 L CA 2.134 56.758 54.840 -0.360 0.000 0.787 220 L CB -0.276 41.574 42.059 -0.349 0.000 0.957 220 L HN 0.802 nan 8.230 nan 0.000 0.459 221 G N -1.415 107.264 108.800 -0.201 0.000 2.450 221 G HA2 0.608 4.567 3.960 -0.002 0.000 0.273 221 G HA3 0.608 4.567 3.960 -0.002 0.000 0.273 221 G C -1.878 172.939 174.900 -0.137 0.000 1.221 221 G CA -0.148 44.861 45.100 -0.150 0.000 0.900 221 G HN 0.526 nan 8.290 nan 0.000 0.483 222 A N -1.093 121.669 122.820 -0.096 0.000 2.539 222 A HA 0.743 5.062 4.320 -0.002 0.000 0.296 222 A C -0.599 176.960 177.584 -0.042 0.000 1.073 222 A CA -0.465 51.529 52.037 -0.072 0.000 0.700 222 A CB 1.637 20.600 19.000 -0.062 0.000 1.296 222 A HN 1.522 nan 8.150 nan 0.000 0.405 223 V N 2.864 122.769 119.914 -0.016 0.000 2.493 223 V HA 0.231 4.350 4.120 -0.002 0.000 0.292 223 V C 1.416 177.516 176.094 0.010 0.000 1.016 223 V CA 0.775 63.083 62.300 0.013 0.000 1.097 223 V CB 0.218 32.068 31.823 0.046 0.000 0.947 223 V HN 1.141 nan 8.190 nan 0.000 0.479 224 T N 3.325 117.883 114.554 0.006 0.000 2.667 224 T HA 0.378 4.727 4.350 -0.002 0.000 0.305 224 T C 1.343 176.057 174.700 0.023 0.000 1.022 224 T CA 0.060 62.161 62.100 0.002 0.000 0.995 224 T CB 1.015 69.875 68.868 -0.013 0.000 1.026 224 T HN 0.713 nan 8.240 nan 0.000 0.527 225 A N 0.014 122.845 122.820 0.018 0.000 1.874 225 A HA 0.020 4.339 4.320 -0.002 0.000 0.214 225 A C 2.400 180.007 177.584 0.040 0.000 1.189 225 A CA 0.832 52.885 52.037 0.027 0.000 0.615 225 A CB -0.886 18.124 19.000 0.017 0.000 0.830 225 A HN 0.881 nan 8.150 nan 0.000 0.443 226 E N 0.171 120.392 120.200 0.035 0.000 2.070 226 E HA -0.224 4.125 4.350 -0.002 0.000 0.197 226 E C 2.310 178.969 176.600 0.098 0.000 1.004 226 E CA 1.498 57.929 56.400 0.052 0.000 0.805 226 E CB -0.492 29.226 29.700 0.030 0.000 0.744 226 E HN 0.556 nan 8.360 nan 0.000 0.451 227 A N 1.095 123.975 122.820 0.100 0.000 1.929 227 A HA 0.006 4.325 4.320 -0.002 0.000 0.216 227 A C 2.407 180.087 177.584 0.161 0.000 1.176 227 A CA 1.767 53.916 52.037 0.187 0.000 0.628 227 A CB -0.477 18.616 19.000 0.155 0.000 0.816 227 A HN 0.269 nan 8.150 nan 0.000 0.444 228 A N 0.180 123.062 122.820 0.104 0.000 1.883 228 A HA 0.085 4.403 4.320 -0.002 0.000 0.217 228 A C 2.517 180.145 177.584 0.074 0.000 1.186 228 A CA 2.283 54.373 52.037 0.089 0.000 0.624 228 A CB -1.099 17.942 19.000 0.070 0.000 0.822 228 A HN 1.082 nan 8.150 nan 0.000 0.444 229 A N -0.472 122.389 122.820 0.068 0.000 1.908 229 A HA -0.055 4.263 4.320 -0.002 0.000 0.218 229 A C 2.137 179.750 177.584 0.048 0.000 1.181 229 A CA 1.653 53.721 52.037 0.051 0.000 0.627 229 A CB -0.575 18.454 19.000 0.048 0.000 0.818 229 A HN 0.489 nan 8.150 nan 0.000 0.445 230 L N -0.573 120.701 121.223 0.085 0.000 2.240 230 L HA -0.053 4.285 4.340 -0.002 0.000 0.211 230 L C 2.671 179.514 176.870 -0.046 0.000 1.106 230 L CA 1.541 56.414 54.840 0.055 0.000 0.793 230 L CB -0.339 41.833 42.059 0.188 0.000 0.927 230 L HN 0.626 nan 8.230 nan 0.000 0.446 231 T N -5.015 109.531 114.554 -0.014 0.000 3.023 231 T HA 0.282 4.631 4.350 -0.002 0.000 0.249 231 T C 1.596 176.278 174.700 -0.030 0.000 1.050 231 T CA 0.583 62.645 62.100 -0.063 0.000 1.088 231 T CB 0.758 69.627 68.868 0.001 0.000 0.946 231 T HN 0.357 nan 8.240 nan 0.000 0.480 232 G N 1.107 109.909 108.800 0.003 0.000 2.217 232 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.246 232 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.246 232 G C -0.104 174.872 174.900 0.127 0.000 0.990 232 G CA 0.016 45.112 45.100 -0.007 0.000 0.627 232 G HN 0.544 nan 8.290 nan 0.000 0.522 233 L N 2.197 123.527 121.223 0.178 0.000 2.483 233 L HA 0.388 4.727 4.340 -0.002 0.000 0.275 233 L C -1.597 175.397 176.870 0.206 0.000 1.220 233 L CA -1.503 53.495 54.840 0.264 0.000 0.833 233 L CB -0.097 42.066 42.059 0.175 0.000 1.102 233 L HN -0.022 nan 8.230 nan 0.000 0.490 234 P HA 0.093 nan 4.420 nan 0.000 0.271 234 P C -0.577 176.766 177.300 0.073 0.000 1.220 234 P CA -0.340 62.836 63.100 0.127 0.000 0.768 234 P CB 0.178 31.925 31.700 0.077 0.000 0.848 235 T N 2.950 117.540 114.554 0.060 0.000 2.903 235 T HA 0.177 4.526 4.350 -0.002 0.000 0.299 235 T C 1.551 176.262 174.700 0.018 0.000 1.041 235 T CA 1.751 63.873 62.100 0.037 0.000 1.138 235 T CB -0.480 68.406 68.868 0.029 0.000 1.040 235 T HN 0.859 nan 8.240 nan 0.000 0.524 236 G N 1.645 110.449 108.800 0.006 0.000 2.184 236 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.264 236 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.264 236 G C 0.156 175.044 174.900 -0.021 0.000 0.975 236 G CA 0.114 45.207 45.100 -0.011 0.000 0.642 236 G HN 0.792 nan 8.290 nan 0.000 0.536 237 L N 2.546 123.763 121.223 -0.010 0.000 2.628 237 L HA 0.398 4.737 4.340 -0.002 0.000 0.274 237 L C -1.527 175.319 176.870 -0.040 0.000 1.209 237 L CA -1.179 53.648 54.840 -0.021 0.000 0.930 237 L CB 0.082 42.138 42.059 -0.005 0.000 1.183 237 L HN -0.025 nan 8.230 nan 0.000 0.492 238 P HA 0.075 nan 4.420 nan 0.000 0.266 238 P C -1.193 176.021 177.300 -0.144 0.000 1.195 238 P CA 0.050 63.064 63.100 -0.144 0.000 0.768 238 P CB 0.673 32.269 31.700 -0.173 0.000 0.838 239 V N 4.836 124.622 119.914 -0.213 0.000 2.444 239 V HA 0.295 4.413 4.120 -0.002 0.000 0.294 239 V C -0.190 175.772 176.094 -0.221 0.000 1.022 239 V CA -0.534 61.696 62.300 -0.116 0.000 0.850 239 V CB 0.652 32.444 31.823 -0.052 0.000 0.992 239 V HN 0.412 nan 8.190 nan 0.000 0.426 240 Y N 1.935 122.256 120.300 0.034 0.000 2.282 240 Y HA 0.572 5.120 4.550 -0.002 0.000 0.335 240 Y C 1.403 177.364 175.900 0.103 0.000 1.335 240 Y CA 0.469 58.614 58.100 0.076 0.000 1.529 240 Y CB 0.460 38.972 38.460 0.086 0.000 1.429 240 Y HN 0.715 nan 8.280 nan 0.000 0.563 241 G N -0.345 108.675 108.800 0.367 0.000 2.491 241 G HA2 0.360 4.319 3.960 -0.002 0.000 0.238 241 G HA3 0.360 4.319 3.960 -0.002 0.000 0.238 241 G C 0.257 175.317 174.900 0.267 0.000 1.277 241 G CA -0.165 45.153 45.100 0.365 0.000 0.851 241 G HN 0.869 nan 8.290 nan 0.000 0.573 242 G N -0.562 108.402 108.800 0.274 0.000 2.491 242 G HA2 0.592 4.551 3.960 -0.002 0.000 0.238 242 G HA3 0.592 4.551 3.960 -0.002 0.000 0.238 242 G C 0.080 175.094 174.900 0.189 0.000 1.277 242 G CA 0.538 45.822 45.100 0.307 0.000 0.851 242 G HN 1.197 nan 8.290 nan 0.000 0.573 243 A N 0.759 123.461 122.820 -0.197 0.000 2.355 243 A HA 0.811 5.130 4.320 -0.002 0.000 0.317 243 A C 0.321 177.586 177.584 -0.532 0.000 1.094 243 A CA -0.062 51.853 52.037 -0.203 0.000 0.764 243 A CB 1.447 20.383 19.000 -0.107 0.000 1.230 243 A HN 1.852 nan 8.150 nan 0.000 0.448 244 A N 1.991 124.713 122.820 -0.163 0.000 2.450 244 A HA 0.425 4.744 4.320 -0.002 0.000 0.255 244 A C 1.050 178.583 177.584 -0.086 0.000 1.096 244 A CA 0.253 52.271 52.037 -0.032 0.000 0.778 244 A CB 0.011 19.077 19.000 0.110 0.000 1.031 244 A HN 0.959 nan 8.150 nan 0.000 0.494 245 D N 2.418 122.822 120.400 0.006 0.000 2.104 245 D HA -0.305 4.333 4.640 -0.002 0.000 0.194 245 D C 1.427 177.760 176.300 0.055 0.000 0.994 245 D CA 2.248 56.257 54.000 0.015 0.000 0.830 245 D CB -0.763 40.063 40.800 0.043 0.000 0.959 245 D HN 0.828 nan 8.370 nan 0.000 0.452 246 H N 0.826 119.890 119.070 -0.011 0.000 2.423 246 H HA -0.043 4.512 4.556 -0.002 0.000 0.297 246 H C 2.021 177.317 175.328 -0.052 0.000 1.075 246 H CA 0.869 56.903 56.048 -0.023 0.000 1.342 246 H CB -0.382 29.369 29.762 -0.018 0.000 1.395 246 H HN 0.149 nan 8.280 nan 0.000 0.530 247 I N 1.726 121.990 120.570 -0.510 0.000 2.286 247 I HA -0.066 4.103 4.170 -0.002 0.000 0.245 247 I C 2.974 178.974 176.117 -0.195 0.000 1.104 247 I CA 1.021 62.066 61.300 -0.425 0.000 1.397 247 I CB -1.514 36.212 38.000 -0.457 0.000 1.072 247 I HN 0.328 nan 8.210 nan 0.000 0.417 248 A N 0.202 122.957 122.820 -0.108 0.000 1.902 248 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 248 A C 2.633 180.222 177.584 0.008 0.000 1.181 248 A CA 2.175 54.203 52.037 -0.015 0.000 0.623 248 A CB -0.898 18.092 19.000 -0.016 0.000 0.818 248 A HN 0.388 nan 8.150 nan 0.000 0.443 249 S N -0.731 114.965 115.700 -0.007 0.000 2.382 249 S HA -0.028 4.441 4.470 -0.002 0.000 0.228 249 S C 2.147 176.739 174.600 -0.013 0.000 1.027 249 S CA 1.382 59.590 58.200 0.012 0.000 0.991 249 S CB -0.406 62.810 63.200 0.027 0.000 0.823 249 S HN 0.781 nan 8.310 nan 0.000 0.469 250 A N 0.988 123.775 122.820 -0.055 0.000 1.898 250 A HA 0.001 4.319 4.320 -0.002 0.000 0.216 250 A C 2.085 179.628 177.584 -0.068 0.000 1.181 250 A CA 1.501 53.487 52.037 -0.085 0.000 0.620 250 A CB -0.734 18.177 19.000 -0.149 0.000 0.819 250 A HN 0.538 nan 8.150 nan 0.000 0.442 251 L N -0.180 121.038 121.223 -0.008 0.000 2.056 251 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 251 L C 2.624 179.455 176.870 -0.064 0.000 1.078 251 L CA 2.161 57.007 54.840 0.010 0.000 0.749 251 L CB -0.713 41.404 42.059 0.097 0.000 0.901 251 L HN 0.320 nan 8.230 nan 0.000 0.433 252 A N -0.407 122.432 122.820 0.031 0.000 1.978 252 A HA -0.100 4.218 4.320 -0.002 0.000 0.220 252 A C 2.243 179.830 177.584 0.004 0.000 1.170 252 A CA 1.633 53.733 52.037 0.105 0.000 0.636 252 A CB -1.051 18.037 19.000 0.147 0.000 0.810 252 A HN 0.577 nan 8.150 nan 0.000 0.448 253 A N -2.211 120.566 122.820 -0.071 0.000 2.251 253 A HA 0.433 4.752 4.320 -0.002 0.000 0.209 253 A C 1.749 179.139 177.584 -0.323 0.000 1.187 253 A CA 1.118 53.073 52.037 -0.137 0.000 0.823 253 A CB -0.797 18.131 19.000 -0.120 0.000 0.846 253 A HN 1.843 nan 8.150 nan 0.000 0.486 254 G N -1.017 107.593 108.800 -0.317 0.000 2.194 254 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.236 254 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.236 254 G C 0.050 174.669 174.900 -0.469 0.000 0.987 254 G CA 0.044 44.896 45.100 -0.413 0.000 0.635 254 G HN 0.346 nan 8.290 nan 0.000 0.520 255 I N 3.338 123.653 120.570 -0.426 0.000 2.624 255 I HA 0.290 4.459 4.170 -0.002 0.000 0.307 255 I C 1.735 177.779 176.117 -0.122 0.000 1.191 255 I CA 1.333 62.466 61.300 -0.279 0.000 1.708 255 I CB -0.024 37.879 38.000 -0.162 0.000 1.521 255 I HN 0.367 nan 8.210 nan 0.000 0.805 256 T N 1.813 116.256 114.554 -0.186 0.000 3.058 256 T HA 0.367 4.716 4.350 -0.002 0.000 0.278 256 T C 0.786 175.348 174.700 -0.230 0.000 0.974 256 T CA -0.437 61.506 62.100 -0.262 0.000 0.893 256 T CB 0.250 68.974 68.868 -0.241 0.000 1.138 256 T HN 0.288 nan 8.240 nan 0.000 0.529 257 R N 1.738 122.159 120.500 -0.132 0.000 2.670 257 R HA 0.546 4.885 4.340 -0.002 0.000 0.289 257 R C -3.115 173.150 176.300 -0.058 0.000 0.965 257 R CA -2.517 53.528 56.100 -0.092 0.000 0.899 257 R CB 1.189 31.459 30.300 -0.050 0.000 1.173 257 R HN 0.022 nan 8.270 nan 0.000 0.456 258 P HA -0.108 nan 4.420 nan 0.000 0.259 258 P C 0.605 177.895 177.300 -0.017 0.000 1.163 258 P CA 1.369 64.461 63.100 -0.013 0.000 0.760 258 P CB 0.462 32.160 31.700 -0.003 0.000 0.762 259 G N 2.208 110.995 108.800 -0.021 0.000 2.234 259 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.235 259 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.235 259 G C -0.119 174.704 174.900 -0.129 0.000 0.997 259 G CA -0.339 44.727 45.100 -0.057 0.000 0.623 259 G HN 0.500 nan 8.290 nan 0.000 0.514 260 D N 0.544 120.900 120.400 -0.074 0.000 2.424 260 D HA 0.497 5.136 4.640 -0.002 0.000 0.244 260 D C 0.254 176.491 176.300 -0.105 0.000 1.134 260 D CA 0.404 54.379 54.000 -0.041 0.000 0.881 260 D CB 1.807 42.605 40.800 -0.004 0.000 1.191 260 D HN 0.277 nan 8.370 nan 0.000 0.445 261 V N 2.958 122.803 119.914 -0.115 0.000 2.686 261 V HA 0.270 4.389 4.120 -0.002 0.000 0.306 261 V C -0.695 175.430 176.094 0.052 0.000 1.065 261 V CA -0.941 61.279 62.300 -0.133 0.000 0.894 261 V CB 2.085 33.658 31.823 -0.418 0.000 1.004 261 V HN 0.293 nan 8.190 nan 0.000 0.424 262 L N 6.381 127.619 121.223 0.024 0.000 2.296 262 L HA 0.654 4.993 4.340 -0.002 0.000 0.286 262 L C -0.824 176.050 176.870 0.007 0.000 1.023 262 L CA -0.043 54.825 54.840 0.048 0.000 0.812 262 L CB 1.304 43.355 42.059 -0.013 0.000 1.223 262 L HN 0.570 nan 8.230 nan 0.000 0.421 263 L N 5.515 126.712 121.223 -0.043 0.000 2.276 263 L HA 0.495 4.834 4.340 -0.002 0.000 0.286 263 L C -0.049 176.607 176.870 -0.357 0.000 1.024 263 L CA -0.437 54.205 54.840 -0.330 0.000 0.826 263 L CB 0.933 42.627 42.059 -0.607 0.000 1.211 263 L HN 0.580 nan 8.230 nan 0.000 0.422 264 K N 3.315 123.552 120.400 -0.272 0.000 2.263 264 K HA 0.397 4.716 4.320 -0.002 0.000 0.272 264 K C -0.877 175.599 176.600 -0.207 0.000 1.033 264 K CA -0.508 55.704 56.287 -0.125 0.000 0.884 264 K CB 0.685 33.174 32.500 -0.018 0.000 1.107 264 K HN 0.323 nan 8.250 nan 0.000 0.460 265 F N 3.026 122.963 119.950 -0.022 0.000 2.560 265 F HA 0.263 4.789 4.527 -0.003 0.000 0.338 265 F C 1.029 176.901 175.800 0.121 0.000 1.201 265 F CA -0.510 57.505 58.000 0.025 0.000 1.291 265 F CB 0.833 39.713 39.000 -0.199 0.000 1.627 265 F HN 0.575 nan 8.300 nan 0.000 0.588 266 G N -0.056 108.878 108.800 0.222 0.000 2.568 266 G HA2 0.406 4.364 3.960 -0.002 0.000 0.293 266 G HA3 0.406 4.364 3.960 -0.002 0.000 0.293 266 G C 1.136 176.164 174.900 0.213 0.000 1.347 266 G CA -0.232 44.983 45.100 0.192 0.000 1.039 266 G HN 0.485 nan 8.290 nan 0.000 0.523 267 G N -0.209 108.693 108.800 0.169 0.000 2.513 267 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.219 267 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.219 267 G C 1.798 176.790 174.900 0.153 0.000 1.160 267 G CA 2.221 47.419 45.100 0.164 0.000 0.767 267 G HN 0.965 nan 8.290 nan 0.000 0.571 268 A N -0.547 122.339 122.820 0.109 0.000 1.871 268 A HA 0.528 4.847 4.320 -0.002 0.000 0.211 268 A C 1.539 179.157 177.584 0.057 0.000 1.207 268 A CA 1.567 53.648 52.037 0.072 0.000 0.620 268 A CB -0.515 18.501 19.000 0.028 0.000 0.860 268 A HN 1.989 nan 8.150 nan 0.000 0.450 269 G N -0.037 108.794 108.800 0.053 0.000 3.421 269 G HA2 0.176 4.135 3.960 -0.002 0.000 0.686 269 G HA3 0.176 4.135 3.960 -0.002 0.000 0.686 269 G C -1.481 173.368 174.900 -0.083 0.000 1.056 269 G CA -0.084 45.031 45.100 0.025 0.000 0.891 269 G HN 0.387 nan 8.290 nan 0.000 0.514 270 D N 0.528 120.911 120.400 -0.028 0.000 2.547 270 D HA 0.751 5.390 4.640 -0.002 0.000 0.231 270 D C -0.133 176.160 176.300 -0.011 0.000 1.099 270 D CA -0.431 53.521 54.000 -0.081 0.000 0.901 270 D CB 2.632 43.404 40.800 -0.046 0.000 1.478 270 D HN 0.658 nan 8.370 nan 0.000 0.471 271 I N 1.240 121.754 120.570 -0.094 0.000 2.534 271 I HA 0.438 4.607 4.170 -0.002 0.000 0.288 271 I C -1.481 174.601 176.117 -0.058 0.000 1.077 271 I CA -0.518 60.758 61.300 -0.039 0.000 1.051 271 I CB 1.082 39.046 38.000 -0.061 0.000 1.234 271 I HN 0.271 nan 8.210 nan 0.000 0.425 272 I N 7.114 127.661 120.570 -0.038 0.000 2.730 272 I HA 0.607 4.776 4.170 -0.002 0.000 0.298 272 I C -1.139 174.933 176.117 -0.076 0.000 1.089 272 I CA -1.056 60.207 61.300 -0.061 0.000 1.041 272 I CB 2.206 40.166 38.000 -0.066 0.000 1.235 272 I HN 0.180 nan 8.210 nan 0.000 0.423 273 V N 3.187 123.037 119.914 -0.105 0.000 2.760 273 V HA 0.631 4.750 4.120 -0.002 0.000 0.309 273 V C -0.119 175.921 176.094 -0.089 0.000 1.077 273 V CA -0.562 61.678 62.300 -0.100 0.000 0.910 273 V CB 2.086 33.843 31.823 -0.109 0.000 1.008 273 V HN 0.886 nan 8.190 nan 0.000 0.424 274 A N 3.269 126.072 122.820 -0.028 0.000 2.327 274 A HA 0.879 5.198 4.320 -0.002 0.000 0.283 274 A C 0.037 177.639 177.584 0.030 0.000 1.127 274 A CA -0.026 52.047 52.037 0.060 0.000 0.810 274 A CB 1.182 20.249 19.000 0.111 0.000 1.066 274 A HN 1.064 nan 8.150 nan 0.000 0.492 275 S N 0.259 116.002 115.700 0.072 0.000 2.570 275 S HA 0.602 5.071 4.470 -0.002 0.000 0.270 275 S C 0.211 174.923 174.600 0.187 0.000 1.149 275 S CA 0.218 58.492 58.200 0.123 0.000 0.837 275 S CB 1.503 64.805 63.200 0.170 0.000 1.124 275 S HN 1.740 nan 8.310 nan 0.000 0.465 276 A N 1.687 124.611 122.820 0.173 0.000 2.267 276 A HA 0.423 4.742 4.320 -0.002 0.000 0.213 276 A C 0.984 178.714 177.584 0.243 0.000 1.192 276 A CA 0.648 52.799 52.037 0.190 0.000 0.851 276 A CB -0.268 18.786 19.000 0.091 0.000 0.881 276 A HN 0.803 nan 8.150 nan 0.000 0.494 277 T N -0.093 114.557 114.554 0.161 0.000 2.855 277 T HA 0.617 4.966 4.350 -0.002 0.000 0.281 277 T C -0.580 174.000 174.700 -0.200 0.000 1.007 277 T CA 0.024 62.108 62.100 -0.026 0.000 1.009 277 T CB 1.200 70.028 68.868 -0.067 0.000 0.983 277 T HN 0.549 nan 8.240 nan 0.000 0.455 278 A N 4.632 127.105 122.820 -0.578 0.000 2.271 278 A HA 0.767 5.086 4.320 -0.002 0.000 0.317 278 A C -0.227 177.190 177.584 -0.278 0.000 1.245 278 A CA -0.570 51.048 52.037 -0.698 0.000 0.857 278 A CB 0.483 18.726 19.000 -1.261 0.000 1.175 278 A HN 0.781 nan 8.150 nan 0.000 0.512 279 K N 1.312 121.667 120.400 -0.075 0.000 2.546 279 K HA 0.541 4.860 4.320 -0.002 0.000 0.264 279 K C -0.863 175.767 176.600 0.049 0.000 0.937 279 K CA -0.465 55.789 56.287 -0.054 0.000 0.833 279 K CB 2.513 34.941 32.500 -0.120 0.000 1.378 279 K HN 0.751 nan 8.250 nan 0.000 0.432 284 L N 1.181 122.376 121.223 -0.047 0.000 2.445 284 L HA 0.628 4.966 4.340 -0.002 0.000 0.262 284 L C -1.131 175.794 176.870 0.092 0.000 0.974 284 L CA -1.278 53.525 54.840 -0.062 0.000 0.822 284 L CB 1.780 43.855 42.059 0.026 0.000 1.339 284 L HN -0.178 nan 8.230 nan 0.000 0.409 285 Y N 1.290 121.583 120.300 -0.011 0.000 2.618 285 Y HA 0.689 5.238 4.550 -0.002 0.000 0.326 285 Y C -0.239 175.639 175.900 -0.037 0.000 1.168 285 Y CA -1.410 56.678 58.100 -0.021 0.000 1.269 285 Y CB 1.123 39.573 38.460 -0.017 0.000 1.388 285 Y HN 0.257 nan 8.280 nan 0.000 0.528 286 L N 0.844 122.147 121.223 0.133 0.000 2.381 286 L HA 0.527 4.866 4.340 -0.002 0.000 0.268 286 L C -1.403 175.467 176.870 0.000 0.000 0.997 286 L CA -0.405 54.442 54.840 0.013 0.000 0.818 286 L CB 1.842 43.867 42.059 -0.056 0.000 1.310 286 L HN 0.682 nan 8.230 nan 0.000 0.416 287 D N 1.187 121.573 120.400 -0.023 0.000 2.552 287 D HA 0.409 5.048 4.640 -0.002 0.000 0.239 287 D C -1.447 174.808 176.300 -0.076 0.000 1.139 287 D CA -0.210 53.782 54.000 -0.014 0.000 0.914 287 D CB 1.340 42.145 40.800 0.008 0.000 1.461 287 D HN 0.278 nan 8.370 nan 0.000 0.462 288 Y N 0.353 120.659 120.300 0.010 0.000 2.336 288 Y HA 0.218 4.768 4.550 -0.001 0.000 0.331 288 Y C 0.771 176.598 175.900 -0.121 0.000 1.211 288 Y CA 0.031 58.078 58.100 -0.088 0.000 1.346 288 Y CB 0.481 38.876 38.460 -0.109 0.000 1.271 288 Y HN 0.402 nan 8.280 nan 0.000 0.538 289 H N 1.176 120.204 119.070 -0.071 0.000 2.679 289 H HA 0.029 4.583 4.556 -0.002 0.000 0.369 289 H C 0.522 175.746 175.328 -0.172 0.000 1.178 289 H CA -0.449 55.508 56.048 -0.151 0.000 1.419 289 H CB 0.792 30.418 29.762 -0.226 0.000 1.458 289 H HN 0.584 nan 8.280 nan 0.000 0.605 290 L N 2.686 124.043 121.223 0.223 0.000 2.141 290 L HA -0.038 4.301 4.340 -0.002 0.000 0.209 290 L C 0.445 177.047 176.870 -0.447 0.000 1.094 290 L CA 0.862 55.707 54.840 0.008 0.000 0.763 290 L CB -0.226 41.896 42.059 0.105 0.000 0.908 290 L HN 0.367 nan 8.230 nan 0.000 0.437 291 V N 1.968 121.445 119.914 -0.729 0.000 2.485 291 V HA 0.056 4.175 4.120 -0.002 0.000 0.287 291 V C -1.875 173.666 176.094 -0.920 0.000 1.022 291 V CA -1.286 60.200 62.300 -1.356 0.000 1.067 291 V CB 0.151 31.225 31.823 -1.248 0.000 0.967 291 V HN 0.140 nan 8.190 nan 0.000 0.479 292 P HA 0.169 nan 4.420 nan 0.000 0.262 292 P C 0.980 178.005 177.300 -0.457 0.000 1.182 292 P CA 1.431 64.103 63.100 -0.714 0.000 0.761 292 P CB 0.471 31.714 31.700 -0.762 0.000 0.795 293 G N 1.975 110.575 108.800 -0.333 0.000 2.217 293 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.246 293 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.246 293 G C -0.102 174.649 174.900 -0.248 0.000 0.990 293 G CA -0.384 44.575 45.100 -0.235 0.000 0.627 293 G HN 0.457 nan 8.290 nan 0.000 0.522 294 L N 0.120 121.168 121.223 -0.292 0.000 2.344 294 L HA 0.687 5.026 4.340 -0.002 0.000 0.272 294 L C 0.438 177.166 176.870 -0.237 0.000 1.035 294 L CA -1.201 53.526 54.840 -0.188 0.000 0.807 294 L CB 1.067 43.021 42.059 -0.174 0.000 1.237 294 L HN 0.119 nan 8.230 nan 0.000 0.442 295 Y N 0.263 120.572 120.300 0.015 0.000 2.519 295 Y HA 0.557 5.107 4.550 -0.001 0.000 0.324 295 Y C 0.377 176.232 175.900 -0.075 0.000 1.214 295 Y CA -0.695 57.378 58.100 -0.045 0.000 1.260 295 Y CB 1.573 39.980 38.460 -0.088 0.000 1.311 295 Y HN 0.542 nan 8.280 nan 0.000 0.505 296 A N 2.268 125.088 122.820 0.000 0.000 3.216 296 A HA 0.477 4.796 4.320 -0.002 0.000 0.321 296 A C -2.949 174.554 177.584 -0.135 0.000 1.042 296 A CA -1.623 50.324 52.037 -0.151 0.000 0.838 296 A CB -0.407 18.388 19.000 -0.342 0.000 1.136 296 A HN 0.368 nan 8.150 nan 0.000 0.483 297 P HA 0.106 nan 4.420 nan 0.000 0.265 297 P C -0.455 176.772 177.300 -0.123 0.000 1.187 297 P CA 0.393 63.372 63.100 -0.201 0.000 0.766 297 P CB 0.628 32.032 31.700 -0.493 0.000 0.820 298 N N 0.567 119.240 118.700 -0.047 0.000 2.934 298 N HA 0.702 5.441 4.740 -0.002 0.000 0.253 298 N C -1.143 174.328 175.510 -0.065 0.000 1.466 298 N CA -0.797 52.230 53.050 -0.038 0.000 0.858 298 N CB 1.995 40.496 38.487 0.024 0.000 1.459 298 N HN 0.473 nan 8.380 nan 0.000 0.532 299 G N -1.303 107.424 108.800 -0.122 0.000 2.608 299 G HA2 0.584 4.543 3.960 -0.002 0.000 0.291 299 G HA3 0.584 4.543 3.960 -0.002 0.000 0.291 299 G C -1.755 172.991 174.900 -0.257 0.000 1.425 299 G CA -0.415 44.576 45.100 -0.181 0.000 0.787 299 G HN 0.873 nan 8.290 nan 0.000 0.484 303 A N 0.352 123.255 122.820 0.138 0.000 2.319 303 A HA 0.694 5.013 4.320 -0.002 0.000 0.310 303 A C -0.487 177.227 177.584 0.218 0.000 1.152 303 A CA 0.205 52.353 52.037 0.185 0.000 0.783 303 A CB 0.815 19.980 19.000 0.276 0.000 1.184 303 A HN 0.630 nan 8.150 nan 0.000 0.474 304 T N 1.597 116.286 114.554 0.226 0.000 3.365 304 T HA 0.517 4.865 4.350 -0.002 0.000 0.290 304 T C 0.786 175.733 174.700 0.412 0.000 0.941 304 T CA 0.432 62.732 62.100 0.334 0.000 1.522 304 T CB 0.169 69.209 68.868 0.286 0.000 0.865 304 T HN 2.226 nan 8.240 nan 0.000 0.572 305 G N 2.233 111.246 108.800 0.356 0.000 2.397 305 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.211 305 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.211 305 G C 1.512 176.570 174.900 0.264 0.000 1.077 305 G CA 0.925 46.237 45.100 0.354 0.000 0.649 305 G HN 1.035 nan 8.290 nan 0.000 0.511 306 S N 1.447 117.275 115.700 0.213 0.000 2.387 306 S HA 0.379 4.848 4.470 -0.002 0.000 0.226 306 S C 2.603 177.288 174.600 0.142 0.000 1.026 306 S CA 1.881 60.182 58.200 0.169 0.000 0.972 306 S CB -0.476 62.801 63.200 0.128 0.000 0.814 306 S HN 1.806 nan 8.310 nan 0.000 0.477 307 A N 1.542 124.425 122.820 0.105 0.000 1.933 307 A HA 0.121 4.440 4.320 -0.002 0.000 0.218 307 A C 2.202 179.826 177.584 0.066 0.000 1.175 307 A CA 1.394 53.407 52.037 -0.041 0.000 0.628 307 A CB -0.790 18.231 19.000 0.035 0.000 0.814 307 A HN 0.475 nan 8.150 nan 0.000 0.444 308 L N 0.197 121.465 121.223 0.075 0.000 2.056 308 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 308 L C 2.174 179.167 176.870 0.205 0.000 1.078 308 L CA 1.495 56.347 54.840 0.020 0.000 0.749 308 L CB -0.660 41.340 42.059 -0.097 0.000 0.901 308 L HN 0.314 nan 8.230 nan 0.000 0.433 309 N N -1.250 117.623 118.700 0.289 0.000 2.069 309 N HA -0.271 4.468 4.740 -0.002 0.000 0.191 309 N C 1.520 177.152 175.510 0.204 0.000 1.031 309 N CA 1.466 54.696 53.050 0.301 0.000 0.852 309 N CB -0.669 37.986 38.487 0.280 0.000 1.018 309 N HN 0.477 nan 8.380 nan 0.000 0.423 310 W N 1.639 122.941 121.300 0.003 0.000 2.315 310 W HA -0.158 4.500 4.660 -0.003 0.000 0.323 310 W C 2.097 178.592 176.519 -0.040 0.000 1.233 310 W CA 1.120 58.434 57.345 -0.052 0.000 1.267 310 W CB -0.796 28.569 29.460 -0.158 0.000 1.160 310 W HN 0.090 nan 8.180 nan 0.000 0.474 311 L N 1.508 122.629 121.223 -0.170 0.000 2.191 311 L HA -0.011 4.328 4.340 -0.002 0.000 0.212 311 L C 2.461 179.212 176.870 -0.199 0.000 1.103 311 L CA 2.389 56.995 54.840 -0.390 0.000 0.769 311 L CB -1.369 40.693 42.059 0.006 0.000 0.908 311 L HN 0.151 nan 8.230 nan 0.000 0.438 312 A N -0.585 122.193 122.820 -0.070 0.000 1.877 312 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 312 A C 2.339 179.775 177.584 -0.246 0.000 1.186 312 A CA 1.948 53.810 52.037 -0.292 0.000 0.620 312 A CB -0.463 18.345 19.000 -0.320 0.000 0.822 312 A HN 0.463 nan 8.150 nan 0.000 0.443 313 K N -0.401 119.896 120.400 -0.171 0.000 2.097 313 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 313 K C 1.845 178.313 176.600 -0.220 0.000 1.049 313 K CA 1.322 57.517 56.287 -0.154 0.000 0.933 313 K CB -0.374 32.068 32.500 -0.097 0.000 0.717 313 K HN 0.468 nan 8.250 nan 0.000 0.442 314 L N 0.451 121.469 121.223 -0.343 0.000 2.017 314 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 314 L C 2.019 178.733 176.870 -0.259 0.000 1.073 314 L CA 1.238 55.868 54.840 -0.350 0.000 0.745 314 L CB -0.221 41.505 42.059 -0.556 0.000 0.894 314 L HN 0.182 nan 8.230 nan 0.000 0.432 315 L N -1.222 119.840 121.223 -0.270 0.000 2.585 315 L HA 0.212 4.551 4.340 -0.002 0.000 0.226 315 L C 0.899 177.634 176.870 -0.224 0.000 1.113 315 L CA -0.016 54.685 54.840 -0.232 0.000 0.876 315 L CB 0.078 41.994 42.059 -0.238 0.000 1.072 315 L HN 0.123 nan 8.230 nan 0.000 0.468 316 A N -0.352 122.331 122.820 -0.228 0.000 3.234 316 A HA 0.368 4.687 4.320 -0.002 0.000 0.247 316 A C -1.757 175.742 177.584 -0.141 0.000 0.938 316 A CA -0.573 51.348 52.037 -0.193 0.000 1.039 316 A CB -0.104 18.748 19.000 -0.247 0.000 1.197 316 A HN -0.080 nan 8.150 nan 0.000 0.498 317 P HA -0.162 nan 4.420 nan 0.000 0.216 317 P C 0.218 177.479 177.300 -0.065 0.000 1.150 317 P CA 1.374 64.420 63.100 -0.091 0.000 0.837 317 P CB 0.286 31.936 31.700 -0.083 0.000 0.786 318 E N -0.715 119.447 120.200 -0.062 0.000 2.434 318 E HA 0.385 4.734 4.350 -0.002 0.000 0.243 318 E C 0.778 177.349 176.600 -0.048 0.000 1.250 318 E CA -0.218 56.154 56.400 -0.047 0.000 1.568 318 E CB 0.258 29.933 29.700 -0.041 0.000 1.435 318 E HN 0.265 nan 8.360 nan 0.000 0.432 319 A N -0.240 122.549 122.820 -0.053 0.000 2.427 319 A HA 0.514 4.833 4.320 -0.002 0.000 0.225 319 A C 1.286 178.850 177.584 -0.033 0.000 1.257 319 A CA 0.493 52.499 52.037 -0.052 0.000 0.985 319 A CB 0.309 19.262 19.000 -0.079 0.000 1.136 319 A HN 0.385 nan 8.150 nan 0.000 0.538 320 G N 0.619 109.405 108.800 -0.024 0.000 2.561 320 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.289 320 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.289 320 G C 0.490 175.397 174.900 0.011 0.000 1.169 320 G CA 0.679 45.776 45.100 -0.005 0.000 0.980 320 G HN 0.425 nan 8.290 nan 0.000 0.550 321 E N 1.212 121.416 120.200 0.007 0.000 2.489 321 E HA 0.426 4.775 4.350 -0.002 0.000 0.193 321 E C 2.541 179.148 176.600 0.012 0.000 1.057 321 E CA 0.661 57.065 56.400 0.008 0.000 0.866 321 E CB 0.002 29.692 29.700 -0.017 0.000 0.916 321 E HN 0.692 nan 8.360 nan 0.000 0.500 322 A N 1.211 124.032 122.820 0.002 0.000 2.067 322 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 322 A C 2.292 179.869 177.584 -0.012 0.000 1.158 322 A CA 1.135 53.169 52.037 -0.006 0.000 0.661 322 A CB -0.382 18.605 19.000 -0.022 0.000 0.801 322 A HN 0.311 nan 8.150 nan 0.000 0.452 323 A N 0.223 123.039 122.820 -0.006 0.000 1.882 323 A HA -0.327 3.992 4.320 -0.002 0.000 0.220 323 A C 1.956 179.446 177.584 -0.157 0.000 1.253 323 A CA 2.439 54.425 52.037 -0.085 0.000 0.664 323 A CB -1.174 17.797 19.000 -0.047 0.000 0.838 323 A HN 0.639 nan 8.150 nan 0.000 0.460 324 H N -0.432 118.538 119.070 -0.167 0.000 2.319 324 H HA 0.020 4.575 4.556 -0.002 0.000 0.299 324 H C 2.484 177.758 175.328 -0.090 0.000 1.092 324 H CA 1.659 57.648 56.048 -0.099 0.000 1.302 324 H CB -0.712 29.124 29.762 0.123 0.000 1.373 324 H HN 0.550 nan 8.280 nan 0.000 0.497 325 A N 0.754 123.629 122.820 0.092 0.000 1.892 325 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 325 A C 2.234 179.796 177.584 -0.036 0.000 1.188 325 A CA 2.157 54.220 52.037 0.044 0.000 0.631 325 A CB -0.651 18.366 19.000 0.028 0.000 0.822 325 A HN 0.522 nan 8.150 nan 0.000 0.447 326 Q N -0.649 119.088 119.800 -0.105 0.000 2.119 326 Q HA -0.005 4.334 4.340 -0.002 0.000 0.201 326 Q C 2.067 177.930 176.000 -0.227 0.000 0.972 326 Q CA 1.245 56.964 55.803 -0.139 0.000 0.847 326 Q CB -0.274 28.378 28.738 -0.143 0.000 0.903 326 Q HN 0.695 nan 8.270 nan 0.000 0.433 327 L N 0.552 121.508 121.223 -0.445 0.000 2.093 327 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 327 L C 1.691 178.353 176.870 -0.347 0.000 1.085 327 L CA 0.794 55.190 54.840 -0.740 0.000 0.755 327 L CB -0.324 40.578 42.059 -1.928 0.000 0.904 327 L HN 0.163 nan 8.230 nan 0.000 0.435 328 D N 0.281 120.643 120.400 -0.064 0.000 2.117 328 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 328 D C 2.252 178.611 176.300 0.097 0.000 0.987 328 D CA 1.454 55.575 54.000 0.201 0.000 0.829 328 D CB -0.037 40.895 40.800 0.221 0.000 0.961 328 D HN 0.298 nan 8.370 nan 0.000 0.460 329 A N 0.731 123.565 122.820 0.023 0.000 1.865 329 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 329 A C 2.408 179.998 177.584 0.010 0.000 1.191 329 A CA 1.173 53.218 52.037 0.013 0.000 0.623 329 A CB -0.931 18.063 19.000 -0.009 0.000 0.826 329 A HN 0.228 nan 8.150 nan 0.000 0.444 330 L N -0.665 120.547 121.223 -0.018 0.000 2.012 330 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 330 L C 3.079 179.959 176.870 0.017 0.000 1.073 330 L CA 1.266 56.099 54.840 -0.012 0.000 0.748 330 L CB -0.646 41.387 42.059 -0.044 0.000 0.891 330 L HN 0.436 nan 8.230 nan 0.000 0.431 331 A N 0.001 122.870 122.820 0.082 0.000 1.978 331 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 331 A C 2.537 180.156 177.584 0.057 0.000 1.170 331 A CA 1.737 53.838 52.037 0.107 0.000 0.636 331 A CB -0.711 18.440 19.000 0.251 0.000 0.810 331 A HN 0.427 nan 8.150 nan 0.000 0.448 332 A N -0.302 122.555 122.820 0.062 0.000 1.972 332 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 332 A C 1.919 179.517 177.584 0.024 0.000 1.169 332 A CA 1.876 53.943 52.037 0.049 0.000 0.635 332 A CB -0.400 18.629 19.000 0.048 0.000 0.810 332 A HN 0.644 nan 8.150 nan 0.000 0.446 333 E N -0.737 119.467 120.200 0.008 0.000 2.481 333 E HA 0.102 4.450 4.350 -0.002 0.000 0.195 333 E C -0.319 176.262 176.600 -0.032 0.000 1.047 333 E CA -0.028 56.369 56.400 -0.005 0.000 0.867 333 E CB 0.064 29.763 29.700 -0.002 0.000 0.858 333 E HN 0.268 nan 8.360 nan 0.000 0.513 334 V N 3.061 122.933 119.914 -0.070 0.000 2.509 334 V HA 0.267 4.385 4.120 -0.002 0.000 0.284 334 V C -2.109 173.951 176.094 -0.057 0.000 1.047 334 V CA -1.940 60.266 62.300 -0.156 0.000 0.952 334 V CB 1.226 32.820 31.823 -0.382 0.000 0.988 334 V HN 0.179 nan 8.190 nan 0.000 0.469 335 P HA 0.166 nan 4.420 nan 0.000 0.269 335 P C -0.359 176.951 177.300 0.016 0.000 1.215 335 P CA -0.147 62.958 63.100 0.008 0.000 0.780 335 P CB 0.412 32.129 31.700 0.028 0.000 0.898 336 A N 1.916 124.729 122.820 -0.012 0.000 2.540 336 A HA 0.402 4.721 4.320 -0.002 0.000 0.239 336 A C 1.536 179.070 177.584 -0.083 0.000 1.061 336 A CA 0.895 52.899 52.037 -0.054 0.000 0.758 336 A CB -1.410 17.399 19.000 -0.317 0.000 0.991 336 A HN 0.885 nan 8.150 nan 0.000 0.502 337 G N 0.990 109.808 108.800 0.029 0.000 2.234 337 G HA2 0.133 4.092 3.960 -0.002 0.000 0.235 337 G HA3 0.133 4.092 3.960 -0.002 0.000 0.235 337 G C 1.103 176.089 174.900 0.143 0.000 0.997 337 G CA 1.041 46.185 45.100 0.074 0.000 0.623 337 G HN 2.646 nan 8.290 nan 0.000 0.514 338 A N -0.438 122.476 122.820 0.157 0.000 2.832 338 A HA 0.028 4.347 4.320 -0.002 0.000 0.280 338 A C 0.947 178.787 177.584 0.427 0.000 1.464 338 A CA 1.838 54.030 52.037 0.259 0.000 0.804 338 A CB -1.789 17.348 19.000 0.227 0.000 1.020 338 A HN 1.937 nan 8.150 nan 0.000 0.563 339 D N -3.236 117.347 120.400 0.305 0.000 2.716 339 D HA -0.102 4.537 4.640 -0.002 0.000 0.239 339 D C 1.391 177.895 176.300 0.340 0.000 1.125 339 D CA 2.679 56.861 54.000 0.304 0.000 0.681 339 D CB -1.408 39.601 40.800 0.349 0.000 1.070 339 D HN 2.342 nan 8.370 nan 0.000 0.432 340 G N -1.258 107.673 108.800 0.217 0.000 2.213 340 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.226 340 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.226 340 G C 0.477 175.445 174.900 0.113 0.000 0.992 340 G CA 0.163 45.362 45.100 0.165 0.000 0.632 340 G HN 0.446 nan 8.290 nan 0.000 0.511 341 L N 0.927 122.190 121.223 0.067 0.000 2.439 341 L HA 0.554 4.893 4.340 -0.002 0.000 0.269 341 L C 0.282 177.207 176.870 0.091 0.000 1.179 341 L CA -0.294 54.550 54.840 0.006 0.000 0.828 341 L CB 1.345 43.384 42.059 -0.035 0.000 1.106 341 L HN -0.005 nan 8.230 nan 0.000 0.467 342 V N 1.977 121.946 119.914 0.092 0.000 2.567 342 V HA 0.222 4.341 4.120 -0.002 0.000 0.298 342 V C -0.488 175.626 176.094 0.033 0.000 1.047 342 V CA -0.645 61.711 62.300 0.094 0.000 0.880 342 V CB 1.924 33.797 31.823 0.083 0.000 1.009 342 V HN 0.938 nan 8.190 nan 0.000 0.429 343 C N 6.817 126.109 119.300 -0.013 0.000 2.382 343 C HA 0.768 5.227 4.460 -0.002 0.000 0.327 343 C C -0.359 174.522 174.990 -0.182 0.000 1.250 343 C CA -0.515 58.333 59.018 -0.283 0.000 1.707 343 C CB 0.378 27.821 27.740 -0.494 0.000 2.272 343 C HN 0.882 nan 8.230 nan 0.000 0.506 344 L N 7.317 128.322 121.223 -0.363 0.000 2.265 344 L HA 0.414 4.753 4.340 -0.002 0.000 0.289 344 L C -1.734 174.659 176.870 -0.796 0.000 1.033 344 L CA -1.292 53.230 54.840 -0.529 0.000 0.814 344 L CB 1.725 43.581 42.059 -0.338 0.000 1.203 344 L HN 0.583 nan 8.230 nan 0.000 0.423 345 P HA 0.113 nan 4.420 nan 0.000 0.227 345 P C -0.738 176.144 177.300 -0.697 0.000 1.801 345 P CA -0.155 62.565 63.100 -0.634 0.000 0.971 345 P CB -0.170 31.468 31.700 -0.104 0.000 1.653 346 Y N -0.493 119.450 120.300 -0.595 0.000 2.845 346 Y HA 0.320 4.866 4.550 -0.006 0.000 0.385 346 Y C 1.174 176.798 175.900 -0.461 0.000 1.133 346 Y CA -1.315 56.555 58.100 -0.384 0.000 1.660 346 Y CB -1.327 36.990 38.460 -0.239 0.000 1.683 346 Y HN -0.105 nan 8.280 nan 0.000 0.503 347 F N -0.302 119.609 119.950 -0.066 0.000 2.641 347 F HA -0.028 4.500 4.527 0.001 0.000 0.298 347 F C 1.315 177.016 175.800 -0.165 0.000 1.146 347 F CA 0.953 58.833 58.000 -0.201 0.000 1.464 347 F CB 0.033 38.814 39.000 -0.366 0.000 1.101 347 F HN 0.267 nan 8.300 nan 0.000 0.585 348 L N -0.576 120.668 121.223 0.035 0.000 3.483 348 L HA 0.422 4.761 4.340 -0.002 0.000 0.327 348 L C 0.608 177.449 176.870 -0.048 0.000 1.318 348 L CA -0.198 54.635 54.840 -0.012 0.000 0.979 348 L CB -0.014 42.058 42.059 0.021 0.000 1.404 348 L HN 0.187 nan 8.230 nan 0.000 0.615 357 P HA 0.197 nan 4.420 nan 0.000 0.236 357 P C 0.907 177.991 177.300 -0.360 0.000 1.177 357 P CA 0.373 63.344 63.100 -0.215 0.000 0.773 357 P CB -0.007 31.492 31.700 -0.335 0.000 0.878 358 F N -0.745 119.069 119.950 -0.226 0.000 2.727 358 F HA 0.335 4.861 4.527 -0.002 0.000 0.302 358 F C 1.329 176.891 175.800 -0.397 0.000 1.097 358 F CA -0.672 57.130 58.000 -0.329 0.000 1.330 358 F CB -0.371 38.311 39.000 -0.529 0.000 1.084 358 F HN -0.216 nan 8.300 nan 0.000 0.578 359 A N 0.950 123.680 122.820 -0.149 0.000 2.462 359 A HA 0.468 4.787 4.320 -0.002 0.000 0.243 359 A C 0.489 177.732 177.584 -0.569 0.000 1.076 359 A CA 0.122 51.926 52.037 -0.387 0.000 0.773 359 A CB -0.013 18.969 19.000 -0.030 0.000 1.010 359 A HN 0.292 nan 8.150 nan 0.000 0.493 360 S N 1.157 116.273 115.700 -0.974 0.000 2.632 360 S HA 0.751 5.220 4.470 -0.002 0.000 0.289 360 S C 0.265 174.636 174.600 -0.381 0.000 1.115 360 S CA -0.232 57.671 58.200 -0.495 0.000 0.889 360 S CB 1.069 64.031 63.200 -0.396 0.000 1.116 360 S HN 1.747 nan 8.310 nan 0.000 0.486 361 G N 0.859 109.363 108.800 -0.493 0.000 2.224 361 G HA2 0.431 4.390 3.960 -0.002 0.000 0.239 361 G HA3 0.431 4.390 3.960 -0.002 0.000 0.239 361 G C -0.541 174.217 174.900 -0.237 0.000 1.240 361 G CA 0.034 44.664 45.100 -0.783 0.000 0.896 361 G HN 0.807 nan 8.290 nan 0.000 0.496 362 T N 1.774 116.169 114.554 -0.265 0.000 2.971 362 T HA 0.465 4.814 4.350 -0.002 0.000 0.304 362 T C -0.973 173.603 174.700 -0.207 0.000 1.038 362 T CA -0.265 61.809 62.100 -0.043 0.000 1.007 362 T CB 1.162 70.049 68.868 0.032 0.000 1.055 362 T HN 0.326 nan 8.240 nan 0.000 0.451 363 F N 1.438 121.451 119.950 0.105 0.000 2.467 363 F HA 0.705 5.232 4.527 0.001 0.000 0.336 363 F C 0.753 176.583 175.800 0.051 0.000 1.123 363 F CA -0.585 57.468 58.000 0.088 0.000 0.964 363 F CB 2.372 41.440 39.000 0.113 0.000 1.136 363 F HN 0.468 nan 8.300 nan 0.000 0.447 364 T N 0.542 115.193 114.554 0.163 0.000 2.838 364 T HA 0.574 4.923 4.350 -0.002 0.000 0.292 364 T C 0.442 175.189 174.700 0.078 0.000 1.113 364 T CA 0.102 62.263 62.100 0.101 0.000 1.008 364 T CB 1.471 70.365 68.868 0.043 0.000 1.259 364 T HN 1.037 nan 8.240 nan 0.000 0.520 365 G N 0.908 109.746 108.800 0.063 0.000 2.159 365 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.256 365 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.256 365 G C 0.089 175.046 174.900 0.094 0.000 0.977 365 G CA 0.340 45.483 45.100 0.072 0.000 0.652 365 G HN 0.776 nan 8.290 nan 0.000 0.531 366 L N 1.340 122.607 121.223 0.073 0.000 2.485 366 L HA 0.491 4.830 4.340 -0.002 0.000 0.275 366 L C 1.105 178.111 176.870 0.227 0.000 1.207 366 L CA 0.855 55.766 54.840 0.120 0.000 0.855 366 L CB 1.063 43.169 42.059 0.078 0.000 1.114 366 L HN 0.543 nan 8.230 nan 0.000 0.485 367 S N 1.889 117.820 115.700 0.386 0.000 2.661 367 S HA 0.478 4.947 4.470 -0.002 0.000 0.285 367 S C 0.478 175.098 174.600 0.034 0.000 1.138 367 S CA -0.962 57.304 58.200 0.110 0.000 0.855 367 S CB 1.123 64.303 63.200 -0.033 0.000 1.136 367 S HN 0.521 nan 8.310 nan 0.000 0.484 368 L N 1.473 122.685 121.223 -0.020 0.000 2.549 368 L HA 0.000 4.339 4.340 -0.002 0.000 0.230 368 L C 2.040 178.865 176.870 -0.076 0.000 1.162 368 L CA 0.677 55.498 54.840 -0.032 0.000 0.834 368 L CB -0.687 41.355 42.059 -0.028 0.000 0.947 368 L HN 0.693 nan 8.230 nan 0.000 0.452 369 S N -2.793 112.806 115.700 -0.169 0.000 2.486 369 S HA 0.025 4.494 4.470 -0.002 0.000 0.220 369 S C 0.534 174.942 174.600 -0.321 0.000 1.011 369 S CA -0.109 57.944 58.200 -0.245 0.000 0.921 369 S CB -0.103 62.897 63.200 -0.334 0.000 0.785 369 S HN 0.445 nan 8.310 nan 0.000 0.517 370 H N 2.016 120.958 119.070 -0.214 0.000 2.815 370 H HA 0.252 4.807 4.556 -0.002 0.000 0.350 370 H C 0.942 176.219 175.328 -0.085 0.000 1.080 370 H CA 0.465 56.324 56.048 -0.316 0.000 1.433 370 H CB 0.614 30.257 29.762 -0.198 0.000 1.432 370 H HN 0.195 nan 8.280 nan 0.000 0.592 371 T N -0.557 114.135 114.554 0.229 0.000 2.937 371 T HA 0.205 4.554 4.350 -0.002 0.000 0.283 371 T C 1.426 176.231 174.700 0.175 0.000 1.012 371 T CA -1.146 61.074 62.100 0.201 0.000 0.997 371 T CB 1.421 70.435 68.868 0.243 0.000 1.136 371 T HN 0.790 nan 8.240 nan 0.000 0.551 372 R N 0.258 120.802 120.500 0.072 0.000 2.127 372 R HA -0.016 4.323 4.340 -0.002 0.000 0.238 372 R C 2.260 178.606 176.300 0.078 0.000 1.134 372 R CA 1.595 57.709 56.100 0.023 0.000 0.975 372 R CB -1.489 28.774 30.300 -0.061 0.000 0.865 372 R HN 0.725 nan 8.270 nan 0.000 0.447 373 G N 1.034 109.888 108.800 0.090 0.000 2.446 373 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 373 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 373 G C 0.799 175.764 174.900 0.108 0.000 1.168 373 G CA 1.270 46.419 45.100 0.081 0.000 0.771 373 G HN 0.430 nan 8.290 nan 0.000 0.551 374 H N -0.288 118.863 119.070 0.135 0.000 2.353 374 H HA 0.024 4.578 4.556 -0.003 0.000 0.300 374 H C 2.509 177.913 175.328 0.127 0.000 1.090 374 H CA 1.086 57.226 56.048 0.153 0.000 1.327 374 H CB -0.127 29.772 29.762 0.229 0.000 1.383 374 H HN 0.241 nan 8.280 nan 0.000 0.508 375 L N -0.657 120.697 121.223 0.218 0.000 2.056 375 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 375 L C 2.371 179.387 176.870 0.243 0.000 1.078 375 L CA 1.422 56.344 54.840 0.136 0.000 0.749 375 L CB -1.033 40.992 42.059 -0.057 0.000 0.901 375 L HN 0.498 nan 8.230 nan 0.000 0.433 376 W N 0.904 122.198 121.300 -0.010 0.000 2.333 376 W HA -0.317 4.343 4.660 0.001 0.000 0.316 376 W C 2.869 179.376 176.519 -0.020 0.000 1.215 376 W CA 1.868 59.183 57.345 -0.050 0.000 1.278 376 W CB -0.063 29.338 29.460 -0.098 0.000 1.154 376 W HN 0.158 nan 8.180 nan 0.000 0.486 377 R N 0.613 121.188 120.500 0.125 0.000 2.092 377 R HA -0.133 4.206 4.340 -0.002 0.000 0.231 377 R C 2.369 178.681 176.300 0.021 0.000 1.119 377 R CA 1.845 57.951 56.100 0.010 0.000 0.970 377 R CB -0.734 29.605 30.300 0.065 0.000 0.864 377 R HN 0.085 nan 8.270 nan 0.000 0.440 378 A N 1.029 123.925 122.820 0.126 0.000 1.933 378 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 378 A C 2.021 179.682 177.584 0.129 0.000 1.175 378 A CA 1.326 53.468 52.037 0.175 0.000 0.628 378 A CB -0.538 18.634 19.000 0.288 0.000 0.814 378 A HN 0.413 nan 8.150 nan 0.000 0.444 379 L N -0.338 120.956 121.223 0.117 0.000 2.072 379 L HA -0.017 4.322 4.340 -0.002 0.000 0.205 379 L C 2.247 179.015 176.870 -0.170 0.000 1.079 379 L CA 1.468 56.317 54.840 0.016 0.000 0.752 379 L CB -0.443 41.651 42.059 0.059 0.000 0.906 379 L HN 0.387 nan 8.230 nan 0.000 0.436 380 L N -0.547 120.430 121.223 -0.410 0.000 2.042 380 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 380 L C 2.520 179.417 176.870 0.044 0.000 1.076 380 L CA 1.735 56.291 54.840 -0.474 0.000 0.749 380 L CB -0.706 40.984 42.059 -0.614 0.000 0.893 380 L HN 0.374 nan 8.230 nan 0.000 0.432 381 E N 0.127 120.337 120.200 0.018 0.000 2.047 381 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 381 E C 2.338 178.943 176.600 0.008 0.000 0.987 381 E CA 1.110 57.531 56.400 0.035 0.000 0.799 381 E CB -0.218 29.543 29.700 0.102 0.000 0.752 381 E HN 0.498 nan 8.360 nan 0.000 0.449 382 A N 1.098 123.930 122.820 0.020 0.000 1.940 382 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 382 A C 2.507 180.102 177.584 0.019 0.000 1.176 382 A CA 1.252 53.279 52.037 -0.018 0.000 0.631 382 A CB -0.665 18.375 19.000 0.066 0.000 0.814 382 A HN 0.116 nan 8.150 nan 0.000 0.446 383 V N -0.270 119.754 119.914 0.182 0.000 2.307 383 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 383 V C 3.061 179.389 176.094 0.390 0.000 1.045 383 V CA 1.869 64.377 62.300 0.347 0.000 1.024 383 V CB -1.267 30.948 31.823 0.654 0.000 0.651 383 V HN 0.619 nan 8.190 nan 0.000 0.449 384 A N -0.038 123.006 122.820 0.373 0.000 1.883 384 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 384 A C 2.220 179.854 177.584 0.084 0.000 1.186 384 A CA 1.934 54.115 52.037 0.241 0.000 0.624 384 A CB -0.626 18.407 19.000 0.056 0.000 0.822 384 A HN 0.505 nan 8.150 nan 0.000 0.444 385 L N -0.805 120.350 121.223 -0.114 0.000 2.042 385 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 385 L C 3.114 179.875 176.870 -0.182 0.000 1.076 385 L CA 1.179 55.834 54.840 -0.308 0.000 0.749 385 L CB -0.675 40.857 42.059 -0.878 0.000 0.893 385 L HN 0.465 nan 8.230 nan 0.000 0.432 386 A N -0.096 122.672 122.820 -0.087 0.000 1.883 386 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 386 A C 2.052 179.762 177.584 0.210 0.000 1.186 386 A CA 1.606 53.758 52.037 0.192 0.000 0.624 386 A CB -0.837 18.281 19.000 0.197 0.000 0.822 386 A HN 0.285 nan 8.150 nan 0.000 0.444 387 F N -0.243 119.791 119.950 0.139 0.000 2.134 387 F HA -0.144 4.381 4.527 -0.003 0.000 0.299 387 F C 2.453 178.316 175.800 0.104 0.000 1.097 387 F CA 1.854 59.909 58.000 0.091 0.000 1.264 387 F CB -0.341 38.635 39.000 -0.039 0.000 1.001 387 F HN 0.224 nan 8.300 nan 0.000 0.479 388 R N -0.545 120.083 120.500 0.214 0.000 2.105 388 R HA -0.231 4.108 4.340 -0.002 0.000 0.239 388 R C 2.369 178.763 176.300 0.156 0.000 1.135 388 R CA 1.934 58.070 56.100 0.061 0.000 0.967 388 R CB -0.764 29.446 30.300 -0.149 0.000 0.861 388 R HN 0.469 nan 8.270 nan 0.000 0.442 389 H N -1.059 118.122 119.070 0.184 0.000 2.353 389 H HA -0.168 4.392 4.556 0.006 0.000 0.300 389 H C 1.710 177.103 175.328 0.108 0.000 1.090 389 H CA 1.983 58.176 56.048 0.243 0.000 1.327 389 H CB 0.001 29.936 29.762 0.288 0.000 1.383 389 H HN 0.431 nan 8.280 nan 0.000 0.508 390 H N -0.604 118.488 119.070 0.036 0.000 2.319 390 H HA -0.141 4.416 4.556 0.001 0.000 0.299 390 H C 2.512 177.863 175.328 0.038 0.000 1.092 390 H CA 1.928 57.943 56.048 -0.055 0.000 1.302 390 H CB 0.098 29.841 29.762 -0.031 0.000 1.373 390 H HN 0.123 nan 8.280 nan 0.000 0.497 391 V N 0.475 120.532 119.914 0.239 0.000 2.295 391 V HA -0.280 3.838 4.120 -0.002 0.000 0.246 391 V C 2.612 178.797 176.094 0.151 0.000 1.049 391 V CA 1.552 63.979 62.300 0.212 0.000 1.024 391 V CB -1.097 30.861 31.823 0.225 0.000 0.648 391 V HN 0.597 nan 8.190 nan 0.000 0.447 392 A N 0.006 122.902 122.820 0.126 0.000 1.892 392 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 392 A C 2.424 180.079 177.584 0.119 0.000 1.188 392 A CA 2.478 54.591 52.037 0.126 0.000 0.631 392 A CB -0.862 18.258 19.000 0.199 0.000 0.822 392 A HN 0.343 nan 8.150 nan 0.000 0.447 393 V N -0.399 119.567 119.914 0.086 0.000 2.295 393 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 393 V C 2.499 178.636 176.094 0.072 0.000 1.049 393 V CA 1.789 64.110 62.300 0.034 0.000 1.024 393 V CB -0.744 31.014 31.823 -0.108 0.000 0.648 393 V HN 0.499 nan 8.190 nan 0.000 0.447 394 L N 0.223 121.513 121.223 0.112 0.000 2.012 394 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 394 L C 2.177 179.129 176.870 0.136 0.000 1.073 394 L CA 2.313 57.256 54.840 0.171 0.000 0.748 394 L CB -1.314 40.846 42.059 0.170 0.000 0.891 394 L HN 0.437 nan 8.230 nan 0.000 0.431 395 D N -0.896 119.569 120.400 0.108 0.000 2.084 395 D HA -0.243 4.395 4.640 -0.002 0.000 0.194 395 D C 1.892 178.212 176.300 0.034 0.000 0.990 395 D CA 1.387 55.430 54.000 0.072 0.000 0.826 395 D CB 0.019 40.865 40.800 0.077 0.000 0.971 395 D HN 0.359 nan 8.370 nan 0.000 0.453 396 D N -0.844 119.581 120.400 0.041 0.000 2.190 396 D HA -0.144 4.495 4.640 -0.002 0.000 0.200 396 D C 1.866 178.158 176.300 -0.014 0.000 0.992 396 D CA 0.921 54.934 54.000 0.022 0.000 0.854 396 D CB -0.085 40.740 40.800 0.042 0.000 0.936 396 D HN 0.339 nan 8.370 nan 0.000 0.462 397 I N -1.601 118.949 120.570 -0.033 0.000 2.852 397 I HA 0.152 4.321 4.170 -0.002 0.000 0.264 397 I C 1.655 177.634 176.117 -0.231 0.000 1.179 397 I CA 0.796 62.032 61.300 -0.106 0.000 1.480 397 I CB 0.372 38.322 38.000 -0.083 0.000 1.111 397 I HN 0.298 nan 8.210 nan 0.000 0.441 398 G N -0.516 108.150 108.800 -0.224 0.000 2.198 398 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.156 398 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.156 398 G C 0.660 175.387 174.900 -0.288 0.000 1.012 398 G CA -0.348 44.608 45.100 -0.241 0.000 0.692 398 G HN 0.254 nan 8.290 nan 0.000 0.492 399 H N 0.465 119.532 119.070 -0.006 0.000 2.529 399 H HA 0.384 4.939 4.556 -0.002 0.000 0.277 399 H C 2.098 177.424 175.328 -0.003 0.000 0.999 399 H CA 1.424 57.469 56.048 -0.006 0.000 1.256 399 H CB 0.157 29.917 29.762 -0.003 0.000 1.402 399 H HN 1.516 nan 8.280 nan 0.000 0.566 400 A N 1.026 123.895 122.820 0.082 0.000 2.519 400 A HA -0.134 4.184 4.320 -0.002 0.000 0.297 400 A C -2.100 175.513 177.584 0.048 0.000 1.472 400 A CA 0.119 52.189 52.037 0.056 0.000 0.739 400 A CB -1.788 17.231 19.000 0.031 0.000 1.096 400 A HN 0.241 nan 8.150 nan 0.000 0.414 401 P HA 0.173 nan 4.420 nan 0.000 0.268 401 P C 0.482 177.768 177.300 -0.023 0.000 1.204 401 P CA 0.763 63.846 63.100 -0.029 0.000 0.768 401 P CB 0.887 32.643 31.700 0.093 0.000 0.842 402 Q N 1.576 121.235 119.800 -0.235 0.000 1.897 402 Q HA 0.146 4.485 4.340 -0.002 0.000 0.200 402 Q C 0.272 176.212 176.000 -0.100 0.000 0.677 402 Q CA -0.409 55.379 55.803 -0.025 0.000 0.808 402 Q CB 0.539 29.290 28.738 0.021 0.000 1.229 402 Q HN 0.258 nan 8.270 nan 0.000 0.421 403 R N 0.690 120.987 120.500 -0.338 0.000 2.310 403 R HA 0.555 4.894 4.340 -0.002 0.000 0.324 403 R C -1.708 174.326 176.300 -0.444 0.000 0.955 403 R CA -0.397 55.568 56.100 -0.225 0.000 0.830 403 R CB 0.853 31.125 30.300 -0.045 0.000 1.154 403 R HN -0.027 nan 8.270 nan 0.000 0.458 404 F N 4.818 124.629 119.950 -0.232 0.000 2.458 404 F HA 0.491 5.017 4.527 -0.002 0.000 0.336 404 F C -0.473 175.070 175.800 -0.429 0.000 1.114 404 F CA -0.559 57.333 58.000 -0.180 0.000 0.987 404 F CB 1.241 40.165 39.000 -0.127 0.000 1.130 404 F HN 0.330 nan 8.300 nan 0.000 0.458 405 F N 1.522 121.522 119.950 0.084 0.000 2.561 405 F HA 0.814 5.339 4.527 -0.002 0.000 0.321 405 F C -0.124 175.695 175.800 0.031 0.000 1.065 405 F CA -1.094 56.928 58.000 0.037 0.000 0.934 405 F CB 1.989 40.988 39.000 -0.001 0.000 1.215 405 F HN 0.497 nan 8.300 nan 0.000 0.471 406 A N 1.348 124.282 122.820 0.191 0.000 2.393 406 A HA 0.823 5.142 4.320 -0.002 0.000 0.306 406 A C -0.764 176.901 177.584 0.136 0.000 1.050 406 A CA -0.419 51.706 52.037 0.146 0.000 0.724 406 A CB 1.529 20.599 19.000 0.117 0.000 1.248 406 A HN 0.842 nan 8.150 nan 0.000 0.424 407 S N 1.433 117.218 115.700 0.143 0.000 2.732 407 S HA 0.886 5.354 4.470 -0.002 0.000 0.293 407 S C -0.456 174.228 174.600 0.140 0.000 1.159 407 S CA 0.159 58.427 58.200 0.113 0.000 0.847 407 S CB 1.567 64.816 63.200 0.083 0.000 1.169 407 S HN 1.348 nan 8.310 nan 0.000 0.501 408 D N -1.088 119.378 120.400 0.109 0.000 4.808 408 D HA -0.125 4.514 4.640 -0.002 0.000 0.304 408 D C 1.206 177.587 176.300 0.135 0.000 2.360 408 D CA 1.230 55.303 54.000 0.122 0.000 1.222 408 D CB -1.311 39.572 40.800 0.138 0.000 1.085 408 D HN 0.957 nan 8.370 nan 0.000 1.266 409 G N -0.077 108.818 108.800 0.157 0.000 2.469 409 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.219 409 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.219 409 G C 1.431 176.441 174.900 0.183 0.000 1.150 409 G CA 2.001 47.196 45.100 0.157 0.000 0.763 409 G HN 0.660 nan 8.290 nan 0.000 0.561 410 G N 0.368 109.314 108.800 0.242 0.000 2.470 410 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.220 410 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.220 410 G C 1.906 176.748 174.900 -0.095 0.000 1.121 410 G CA 1.924 47.131 45.100 0.180 0.000 0.766 410 G HN 0.640 nan 8.290 nan 0.000 0.553 411 T N -0.255 114.234 114.554 -0.109 0.000 3.098 411 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 411 T C 2.052 176.733 174.700 -0.033 0.000 1.145 411 T CA 1.053 63.072 62.100 -0.134 0.000 1.092 411 T CB -0.263 68.572 68.868 -0.055 0.000 0.908 411 T HN 0.559 nan 8.240 nan 0.000 0.526 412 R N 0.912 121.433 120.500 0.035 0.000 2.310 412 R HA 0.217 4.556 4.340 -0.002 0.000 0.202 412 R C 0.863 177.213 176.300 0.084 0.000 0.933 412 R CA 0.171 56.304 56.100 0.055 0.000 1.054 412 R CB -0.069 30.268 30.300 0.062 0.000 0.985 412 R HN 0.305 nan 8.270 nan 0.000 0.489 413 S N 1.196 116.962 115.700 0.111 0.000 2.466 413 S HA 0.208 4.677 4.470 -0.002 0.000 0.313 413 S C 0.721 175.383 174.600 0.102 0.000 1.078 413 S CA -0.848 57.451 58.200 0.165 0.000 1.115 413 S CB 1.249 64.641 63.200 0.320 0.000 1.006 413 S HN 0.407 nan 8.310 nan 0.000 0.487 414 R N 4.242 124.786 120.500 0.073 0.000 2.115 414 R HA 0.015 4.354 4.340 -0.002 0.000 0.230 414 R C 1.528 177.861 176.300 0.055 0.000 1.111 414 R CA 1.863 57.985 56.100 0.037 0.000 0.976 414 R CB -1.001 29.318 30.300 0.031 0.000 0.870 414 R HN 0.568 nan 8.270 nan 0.000 0.445 415 V N -0.197 119.776 119.914 0.100 0.000 2.343 415 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 415 V C 1.368 177.555 176.094 0.155 0.000 1.051 415 V CA 1.380 63.750 62.300 0.115 0.000 1.036 415 V CB -0.653 31.251 31.823 0.136 0.000 0.654 415 V HN 0.369 nan 8.190 nan 0.000 0.451 422 D N 0.589 120.934 120.400 -0.092 0.000 2.178 422 D HA -0.041 4.598 4.640 -0.002 0.000 0.202 422 D C 1.888 178.177 176.300 -0.019 0.000 0.974 422 D CA 1.731 55.742 54.000 0.019 0.000 0.841 422 D CB 0.032 40.955 40.800 0.204 0.000 0.953 422 D HN 0.252 nan 8.370 nan 0.000 0.478 423 V N 0.689 120.426 119.914 -0.295 0.000 2.488 423 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 423 V C 2.253 178.225 176.094 -0.203 0.000 1.046 423 V CA 0.819 62.922 62.300 -0.330 0.000 1.053 423 V CB -0.141 31.405 31.823 -0.462 0.000 0.679 423 V HN 0.123 nan 8.190 nan 0.000 0.458 424 L N -0.206 120.877 121.223 -0.235 0.000 2.341 424 L HA 0.105 4.444 4.340 -0.002 0.000 0.214 424 L C 1.308 178.030 176.870 -0.248 0.000 1.115 424 L CA 1.152 55.819 54.840 -0.288 0.000 0.820 424 L CB -0.418 41.391 42.059 -0.416 0.000 0.944 424 L HN 0.372 nan 8.230 nan 0.000 0.452 425 Q N 1.039 120.736 119.800 -0.171 0.000 2.453 425 Q HA -0.238 4.101 4.340 -0.002 0.000 0.294 425 Q C -0.647 175.265 176.000 -0.146 0.000 1.295 425 Q CA 0.924 56.657 55.803 -0.117 0.000 0.853 425 Q CB -1.356 27.340 28.738 -0.071 0.000 1.193 425 Q HN 0.538 nan 8.270 nan 0.000 0.461 426 R N -0.756 119.610 120.500 -0.222 0.000 2.771 426 R HA 0.556 4.894 4.340 -0.002 0.000 0.274 426 R C -2.602 173.599 176.300 -0.166 0.000 0.987 426 R CA -2.017 53.967 56.100 -0.193 0.000 0.908 426 R CB 1.455 31.566 30.300 -0.314 0.000 1.213 426 R HN -0.156 nan 8.270 nan 0.000 0.468 427 P HA 0.152 nan 4.420 nan 0.000 0.271 427 P C -0.663 176.580 177.300 -0.094 0.000 1.218 427 P CA -0.354 62.694 63.100 -0.087 0.000 0.780 427 P CB 0.655 32.315 31.700 -0.066 0.000 0.901 428 V N 3.108 122.954 119.914 -0.113 0.000 2.409 428 V HA 0.282 4.401 4.120 -0.002 0.000 0.291 428 V C 0.021 176.038 176.094 -0.129 0.000 1.020 428 V CA -0.532 61.703 62.300 -0.107 0.000 0.848 428 V CB 1.398 33.151 31.823 -0.117 0.000 0.990 428 V HN 0.411 nan 8.190 nan 0.000 0.430 429 Q N 4.715 124.392 119.800 -0.205 0.000 2.349 429 Q HA 0.481 4.820 4.340 -0.002 0.000 0.254 429 Q C -0.834 175.162 176.000 -0.008 0.000 0.980 429 Q CA 0.029 55.736 55.803 -0.161 0.000 0.924 429 Q CB 0.811 29.334 28.738 -0.358 0.000 1.209 429 Q HN 0.697 nan 8.270 nan 0.000 0.445 430 L N 4.965 126.190 121.223 0.003 0.000 2.436 430 L HA 0.447 4.786 4.340 -0.002 0.000 0.265 430 L C -0.275 176.645 176.870 0.084 0.000 1.168 430 L CA -0.789 54.071 54.840 0.034 0.000 0.815 430 L CB 0.186 42.243 42.059 -0.004 0.000 1.109 430 L HN 0.697 nan 8.230 nan 0.000 0.462 431 L N 0.530 121.812 121.223 0.097 0.000 2.518 431 L HA 0.913 5.251 4.340 -0.002 0.000 0.257 431 L C -0.753 176.161 176.870 0.074 0.000 0.980 431 L CA -0.637 54.262 54.840 0.098 0.000 0.837 431 L CB 1.754 43.896 42.059 0.138 0.000 1.410 431 L HN 0.521 nan 8.230 nan 0.000 0.410 432 A N 1.130 123.988 122.820 0.063 0.000 2.304 432 A HA 0.669 4.988 4.320 -0.002 0.000 0.301 432 A C -0.163 177.454 177.584 0.055 0.000 1.132 432 A CA -0.325 51.746 52.037 0.056 0.000 0.819 432 A CB 0.531 19.559 19.000 0.047 0.000 1.094 432 A HN 0.943 nan 8.150 nan 0.000 0.492 433 N N 1.682 120.414 118.700 0.053 0.000 2.664 433 N HA 0.250 4.989 4.740 -0.002 0.000 0.287 433 N C -2.903 172.635 175.510 0.048 0.000 1.869 433 N CA -1.002 52.078 53.050 0.051 0.000 0.832 433 N CB 0.731 39.246 38.487 0.045 0.000 1.293 433 N HN 0.410 nan 8.380 nan 0.000 0.498 434 P HA 0.108 nan 4.420 nan 0.000 0.271 434 P C 0.663 177.984 177.300 0.036 0.000 1.218 434 P CA -0.094 63.029 63.100 0.039 0.000 0.780 434 P CB 0.678 32.398 31.700 0.033 0.000 0.901 435 L N 0.373 121.616 121.223 0.033 0.000 3.948 435 L HA -0.295 4.044 4.340 -0.002 0.000 0.453 435 L C 1.764 178.654 176.870 0.033 0.000 1.137 435 L CA 0.606 55.462 54.840 0.028 0.000 0.881 435 L CB -2.176 39.894 42.059 0.019 0.000 1.797 435 L HN 0.721 nan 8.230 nan 0.000 0.957 436 G N -0.473 108.352 108.800 0.041 0.000 2.513 436 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.219 436 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.219 436 G C 1.475 176.404 174.900 0.049 0.000 1.160 436 G CA 1.156 46.286 45.100 0.050 0.000 0.767 436 G HN 0.517 nan 8.290 nan 0.000 0.571 437 S N 1.049 116.770 115.700 0.034 0.000 2.348 437 S HA -0.019 4.450 4.470 -0.002 0.000 0.221 437 S C 2.833 177.441 174.600 0.014 0.000 1.033 437 S CA 1.337 59.549 58.200 0.020 0.000 1.010 437 S CB -0.561 62.646 63.200 0.012 0.000 0.891 437 S HN 0.630 nan 8.310 nan 0.000 0.442 438 A N 0.976 123.802 122.820 0.010 0.000 1.978 438 A HA -0.068 4.251 4.320 -0.002 0.000 0.220 438 A C 2.315 179.899 177.584 0.001 0.000 1.170 438 A CA 1.530 53.568 52.037 0.001 0.000 0.636 438 A CB -0.827 18.173 19.000 -0.000 0.000 0.810 438 A HN 0.352 nan 8.150 nan 0.000 0.448 439 V N -0.350 119.576 119.914 0.020 0.000 2.379 439 V HA -0.126 3.993 4.120 -0.002 0.000 0.245 439 V C 2.822 178.986 176.094 0.116 0.000 1.044 439 V CA 1.822 64.134 62.300 0.020 0.000 1.036 439 V CB -1.357 30.497 31.823 0.052 0.000 0.664 439 V HN 0.600 nan 8.190 nan 0.000 0.453 440 G N -0.294 108.610 108.800 0.173 0.000 2.442 440 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 440 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 440 G C 1.770 176.781 174.900 0.186 0.000 1.141 440 G CA 1.121 46.364 45.100 0.239 0.000 0.763 440 G HN 0.594 nan 8.290 nan 0.000 0.554 441 A N 1.381 124.249 122.820 0.080 0.000 1.858 441 A HA 0.203 4.522 4.320 -0.002 0.000 0.216 441 A C 2.877 180.474 177.584 0.022 0.000 1.190 441 A CA 2.470 54.532 52.037 0.042 0.000 0.617 441 A CB -1.027 17.972 19.000 -0.002 0.000 0.827 441 A HN 0.898 nan 8.150 nan 0.000 0.443 442 A N -1.439 121.363 122.820 -0.029 0.000 1.903 442 A HA -0.254 4.064 4.320 -0.002 0.000 0.219 442 A C 2.028 179.521 177.584 -0.152 0.000 1.191 442 A CA 1.599 53.558 52.037 -0.130 0.000 0.638 442 A CB -1.125 17.741 19.000 -0.223 0.000 0.823 442 A HN 0.776 nan 8.150 nan 0.000 0.451 443 W N -0.416 120.824 121.300 -0.100 0.000 2.342 443 W HA -0.155 4.504 4.660 -0.001 0.000 0.297 443 W C 2.275 178.648 176.519 -0.244 0.000 1.213 443 W CA 1.230 58.485 57.345 -0.150 0.000 1.251 443 W CB -0.241 29.170 29.460 -0.082 0.000 1.136 443 W HN 0.169 nan 8.180 nan 0.000 0.526 444 V N 0.271 120.238 119.914 0.087 0.000 2.343 444 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 444 V C 2.253 178.104 176.094 -0.405 0.000 1.051 444 V CA 2.012 64.285 62.300 -0.044 0.000 1.036 444 V CB -1.425 30.452 31.823 0.091 0.000 0.654 444 V HN 0.250 nan 8.190 nan 0.000 0.451 445 A N -0.282 122.291 122.820 -0.412 0.000 1.968 445 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 445 A C 2.404 179.733 177.584 -0.425 0.000 1.169 445 A CA 1.667 53.315 52.037 -0.647 0.000 0.638 445 A CB -0.619 18.250 19.000 -0.218 0.000 0.812 445 A HN 0.539 nan 8.150 nan 0.000 0.446 446 A N 0.178 122.831 122.820 -0.279 0.000 1.877 446 A HA -0.102 4.216 4.320 -0.002 0.000 0.216 446 A C 2.017 179.474 177.584 -0.211 0.000 1.186 446 A CA 1.631 53.539 52.037 -0.215 0.000 0.620 446 A CB -0.581 18.290 19.000 -0.215 0.000 0.822 446 A HN 0.484 nan 8.150 nan 0.000 0.443 447 I N -0.474 119.914 120.570 -0.303 0.000 2.928 447 I HA -0.076 4.093 4.170 -0.002 0.000 0.266 447 I C 2.310 178.247 176.117 -0.301 0.000 1.234 447 I CA 0.806 61.861 61.300 -0.409 0.000 1.483 447 I CB -0.136 37.320 38.000 -0.906 0.000 1.097 447 I HN 0.385 nan 8.210 nan 0.000 0.455 448 G N -0.054 108.547 108.800 -0.331 0.000 2.777 448 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.211 448 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.211 448 G C 1.514 176.460 174.900 0.077 0.000 1.149 448 G CA 0.514 45.555 45.100 -0.099 0.000 0.785 448 G HN 0.464 nan 8.290 nan 0.000 0.536 449 G N -0.671 108.118 108.800 -0.018 0.000 3.042 449 G HA2 0.409 4.368 3.960 -0.002 0.000 0.212 449 G HA3 0.409 4.368 3.960 -0.002 0.000 0.212 449 G C 0.922 175.818 174.900 -0.008 0.000 1.166 449 G CA 0.904 46.022 45.100 0.031 0.000 0.767 449 G HN 0.726 nan 8.290 nan 0.000 0.546 450 G N -0.798 107.983 108.800 -0.031 0.000 4.275 450 G HA2 0.030 3.989 3.960 -0.002 0.000 0.153 450 G HA3 0.030 3.989 3.960 -0.002 0.000 0.153 450 G C 0.227 175.103 174.900 -0.041 0.000 0.977 450 G CA 0.381 45.463 45.100 -0.031 0.000 0.809 450 G HN 0.089 nan 8.290 nan 0.000 0.528 451 D N 1.804 122.163 120.400 -0.070 0.000 2.844 451 D HA -0.178 4.461 4.640 -0.002 0.000 0.227 451 D C 1.061 177.328 176.300 -0.056 0.000 1.169 451 D CA 1.443 55.394 54.000 -0.081 0.000 0.680 451 D CB -0.304 40.472 40.800 -0.041 0.000 1.062 451 D HN 0.770 nan 8.370 nan 0.000 0.421 452 D N -0.704 119.666 120.400 -0.051 0.000 2.350 452 D HA -0.033 4.606 4.640 -0.002 0.000 0.213 452 D C 0.918 177.195 176.300 -0.038 0.000 1.031 452 D CA -0.056 53.921 54.000 -0.037 0.000 0.861 452 D CB 0.512 41.294 40.800 -0.030 0.000 0.926 452 D HN 0.258 nan 8.370 nan 0.000 0.520 453 L N 0.576 121.766 121.223 -0.054 0.000 2.334 453 L HA 0.608 4.947 4.340 -0.002 0.000 0.273 453 L C 0.443 177.238 176.870 -0.126 0.000 1.013 453 L CA -0.746 54.067 54.840 -0.044 0.000 0.816 453 L CB 2.241 44.316 42.059 0.025 0.000 1.278 453 L HN -0.048 nan 8.230 nan 0.000 0.431 454 G N 0.235 108.954 108.800 -0.135 0.000 2.511 454 G HA2 0.297 4.256 3.960 -0.002 0.000 0.318 454 G HA3 0.297 4.256 3.960 -0.002 0.000 0.318 454 G C -0.330 174.412 174.900 -0.264 0.000 1.210 454 G CA -0.427 44.557 45.100 -0.193 0.000 0.969 454 G HN 0.804 nan 8.290 nan 0.000 0.484 455 W N -0.038 121.164 121.300 -0.163 0.000 2.317 455 W HA -0.104 4.555 4.660 -0.001 0.000 0.318 455 W C 2.159 178.511 176.519 -0.279 0.000 1.227 455 W CA 1.354 58.548 57.345 -0.252 0.000 1.269 455 W CB -0.213 29.103 29.460 -0.241 0.000 1.155 455 W HN 0.631 nan 8.180 nan 0.000 0.484 456 D N -0.208 120.197 120.400 0.009 0.000 3.609 456 D HA -0.298 4.341 4.640 -0.002 0.000 0.548 456 D C 0.714 176.947 176.300 -0.111 0.000 1.197 456 D CA 2.346 56.314 54.000 -0.054 0.000 1.532 456 D CB -1.349 39.423 40.800 -0.046 0.000 0.415 456 D HN 0.293 nan 8.370 nan 0.000 0.646 457 D N 1.164 121.470 120.400 -0.156 0.000 2.690 457 D HA 0.255 4.893 4.640 -0.002 0.000 0.236 457 D C 0.658 176.785 176.300 -0.289 0.000 1.218 457 D CA -0.194 53.717 54.000 -0.148 0.000 0.829 457 D CB 0.063 40.827 40.800 -0.059 0.000 1.009 457 D HN 0.076 nan 8.370 nan 0.000 0.482 464 T N 0.119 114.719 114.554 0.077 0.000 2.855 464 T HA 0.423 4.772 4.350 -0.002 0.000 0.314 464 T C 0.441 175.178 174.700 0.062 0.000 1.077 464 T CA 1.276 63.429 62.100 0.089 0.000 1.095 464 T CB 0.601 69.532 68.868 0.104 0.000 0.987 464 T HN 0.646 nan 8.240 nan 0.000 0.546 465 G N 1.234 110.068 108.800 0.056 0.000 3.253 465 G HA2 0.404 4.363 3.960 -0.002 0.000 0.175 465 G HA3 0.404 4.363 3.960 -0.002 0.000 0.175 465 G C -0.664 174.250 174.900 0.022 0.000 1.098 465 G CA -0.500 44.622 45.100 0.035 0.000 0.790 465 G HN 0.739 nan 8.290 nan 0.000 0.648 466 E N 0.573 120.779 120.200 0.011 0.000 2.376 466 E HA 0.258 4.607 4.350 -0.002 0.000 0.266 466 E C -0.284 176.307 176.600 -0.016 0.000 1.009 466 E CA -0.159 56.239 56.400 -0.003 0.000 0.902 466 E CB 0.546 30.242 29.700 -0.008 0.000 0.972 466 E HN 0.336 nan 8.360 nan 0.000 0.439 467 K N 5.937 126.322 120.400 -0.024 0.000 2.263 467 K HA 0.283 4.601 4.320 -0.002 0.000 0.272 467 K C -0.842 175.728 176.600 -0.050 0.000 1.033 467 K CA -0.441 55.817 56.287 -0.048 0.000 0.884 467 K CB 0.598 33.066 32.500 -0.053 0.000 1.107 467 K HN 0.480 nan 8.250 nan 0.000 0.460 468 I N 3.107 123.639 120.570 -0.063 0.000 2.392 468 I HA 0.166 4.335 4.170 -0.002 0.000 0.295 468 I C 0.241 176.321 176.117 -0.063 0.000 0.985 468 I CA -0.739 60.526 61.300 -0.058 0.000 1.221 468 I CB 2.016 39.974 38.000 -0.069 0.000 1.366 468 I HN 0.606 nan 8.210 nan 0.000 0.467 469 T N 6.543 121.068 114.554 -0.047 0.000 2.859 469 T HA 0.477 4.826 4.350 -0.002 0.000 0.281 469 T C -2.455 172.221 174.700 -0.040 0.000 1.005 469 T CA -1.477 60.596 62.100 -0.045 0.000 1.025 469 T CB 1.532 70.381 68.868 -0.032 0.000 0.977 469 T HN 0.280 nan 8.240 nan 0.000 0.458 470 P HA 0.256 nan 4.420 nan 0.000 0.278 470 P C -0.985 176.309 177.300 -0.009 0.000 1.238 470 P CA -0.511 62.571 63.100 -0.030 0.000 0.794 470 P CB 0.456 32.130 31.700 -0.044 0.000 0.955 471 D N 2.906 123.312 120.400 0.010 0.000 2.336 471 D HA 0.117 4.755 4.640 -0.002 0.000 0.249 471 D C -1.766 174.544 176.300 0.017 0.000 1.213 471 D CA -2.167 51.841 54.000 0.014 0.000 0.870 471 D CB 0.712 41.526 40.800 0.024 0.000 1.076 471 D HN 0.070 nan 8.370 nan 0.000 0.483 472 P HA 0.011 nan 4.420 nan 0.000 0.226 472 P C 0.874 178.178 177.300 0.007 0.000 1.153 472 P CA 0.645 63.748 63.100 0.005 0.000 0.777 472 P CB 0.227 31.927 31.700 -0.000 0.000 0.794 473 A N -0.455 122.368 122.820 0.005 0.000 2.121 473 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 473 A C 1.999 179.577 177.584 -0.010 0.000 1.154 473 A CA 1.486 53.521 52.037 -0.003 0.000 0.679 473 A CB -0.762 18.235 19.000 -0.005 0.000 0.795 473 A HN 0.047 nan 8.150 nan 0.000 0.458 474 K N -0.610 119.793 120.400 0.005 0.000 2.404 474 K HA 0.404 4.723 4.320 -0.002 0.000 0.194 474 K C 1.660 178.273 176.600 0.022 0.000 1.023 474 K CA 0.601 56.881 56.287 -0.011 0.000 1.094 474 K CB -0.027 32.506 32.500 0.056 0.000 0.841 474 K HN 0.366 nan 8.250 nan 0.000 0.523 475 A N 1.167 124.007 122.820 0.033 0.000 1.930 475 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 475 A C 2.012 179.617 177.584 0.035 0.000 1.175 475 A CA 1.723 53.790 52.037 0.049 0.000 0.627 475 A CB -0.321 18.694 19.000 0.025 0.000 0.815 475 A HN 0.525 nan 8.150 nan 0.000 0.443 476 E N 0.113 120.314 120.200 0.002 0.000 2.158 476 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 476 E C 1.620 178.206 176.600 -0.023 0.000 0.982 476 E CA 1.281 57.681 56.400 -0.000 0.000 0.823 476 E CB -0.427 29.271 29.700 -0.003 0.000 0.766 476 E HN 0.269 nan 8.360 nan 0.000 0.468 477 V N 0.558 120.414 119.914 -0.096 0.000 2.255 477 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 477 V C 2.099 178.097 176.094 -0.159 0.000 1.051 477 V CA 1.986 64.172 62.300 -0.191 0.000 1.018 477 V CB -1.019 30.560 31.823 -0.406 0.000 0.641 477 V HN 0.290 nan 8.190 nan 0.000 0.445 478 Y N 0.431 120.748 120.300 0.029 0.000 2.395 478 Y HA -0.038 4.509 4.550 -0.006 0.000 0.293 478 Y C 2.370 178.302 175.900 0.054 0.000 1.123 478 Y CA 0.729 58.849 58.100 0.033 0.000 1.227 478 Y CB -0.629 37.832 38.460 0.003 0.000 1.012 478 Y HN 0.285 nan 8.280 nan 0.000 0.552 479 D N -0.013 120.487 120.400 0.168 0.000 2.117 479 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 479 D C 2.230 178.633 176.300 0.170 0.000 0.987 479 D CA 1.415 55.502 54.000 0.145 0.000 0.829 479 D CB -0.133 40.718 40.800 0.085 0.000 0.961 479 D HN 0.404 nan 8.370 nan 0.000 0.460 480 R N 0.568 121.138 120.500 0.118 0.000 2.073 480 R HA -0.041 4.298 4.340 -0.002 0.000 0.229 480 R C 2.091 178.471 176.300 0.133 0.000 1.120 480 R CA 0.835 56.996 56.100 0.103 0.000 0.967 480 R CB -1.090 29.244 30.300 0.057 0.000 0.862 480 R HN 0.111 nan 8.270 nan 0.000 0.436 481 L N 0.121 121.438 121.223 0.157 0.000 2.127 481 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 481 L C 2.082 179.096 176.870 0.241 0.000 1.089 481 L CA 1.613 56.569 54.840 0.194 0.000 0.757 481 L CB -0.673 41.530 42.059 0.241 0.000 0.899 481 L HN 0.386 nan 8.230 nan 0.000 0.434 482 Y N -0.380 119.992 120.300 0.120 0.000 2.395 482 Y HA -0.078 4.471 4.550 -0.001 0.000 0.293 482 Y C 2.479 178.473 175.900 0.157 0.000 1.123 482 Y CA 1.168 59.331 58.100 0.106 0.000 1.227 482 Y CB -0.034 38.454 38.460 0.048 0.000 1.012 482 Y HN 0.111 nan 8.280 nan 0.000 0.552 483 R N -0.025 120.563 120.500 0.146 0.000 2.073 483 R HA -0.108 4.231 4.340 -0.002 0.000 0.229 483 R C 1.649 177.956 176.300 0.011 0.000 1.120 483 R CA 1.402 57.523 56.100 0.036 0.000 0.967 483 R CB -0.320 30.030 30.300 0.084 0.000 0.862 483 R HN 0.316 nan 8.270 nan 0.000 0.436 484 D N 0.750 121.189 120.400 0.066 0.000 2.103 484 D HA -0.210 4.429 4.640 -0.002 0.000 0.190 484 D C 1.551 177.890 176.300 0.064 0.000 0.997 484 D CA 1.146 55.182 54.000 0.060 0.000 0.833 484 D CB -0.474 40.379 40.800 0.088 0.000 0.961 484 D HN 0.028 nan 8.370 nan 0.000 0.447 485 F N 1.747 121.655 119.950 -0.070 0.000 2.063 485 F HA -0.327 4.195 4.527 -0.009 0.000 0.298 485 F C 2.479 178.187 175.800 -0.153 0.000 1.105 485 F CA 1.993 59.930 58.000 -0.106 0.000 1.215 485 F CB -0.330 38.595 39.000 -0.125 0.000 0.972 485 F HN -0.127 nan 8.300 nan 0.000 0.483 486 S N -0.000 115.609 115.700 -0.152 0.000 2.383 486 S HA -0.085 4.384 4.470 -0.002 0.000 0.227 486 S C 2.237 176.753 174.600 -0.141 0.000 1.026 486 S CA 0.860 58.903 58.200 -0.261 0.000 0.981 486 S CB -0.752 62.241 63.200 -0.346 0.000 0.818 486 S HN 0.548 nan 8.310 nan 0.000 0.472 487 A N 1.335 124.095 122.820 -0.101 0.000 1.930 487 A HA 0.020 4.339 4.320 -0.002 0.000 0.217 487 A C 2.077 179.611 177.584 -0.083 0.000 1.175 487 A CA 1.051 53.044 52.037 -0.073 0.000 0.627 487 A CB -0.625 18.347 19.000 -0.047 0.000 0.815 487 A HN 0.402 nan 8.150 nan 0.000 0.443 488 L N -1.474 119.696 121.223 -0.088 0.000 1.994 488 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 488 L C 2.280 179.087 176.870 -0.106 0.000 1.071 488 L CA 2.423 57.204 54.840 -0.099 0.000 0.745 488 L CB -1.079 40.926 42.059 -0.089 0.000 0.892 488 L HN 0.520 nan 8.230 nan 0.000 0.431 489 Y N 0.294 120.461 120.300 -0.222 0.000 2.097 489 Y HA -0.261 4.283 4.550 -0.011 0.000 0.282 489 Y C 2.438 178.271 175.900 -0.112 0.000 1.152 489 Y CA 2.116 60.132 58.100 -0.139 0.000 1.136 489 Y CB -0.761 37.593 38.460 -0.176 0.000 0.975 489 Y HN 0.272 nan 8.280 nan 0.000 0.498 490 A N -0.663 122.098 122.820 -0.099 0.000 1.917 490 A HA -0.265 4.053 4.320 -0.002 0.000 0.219 490 A C 2.214 179.677 177.584 -0.202 0.000 1.182 490 A CA 2.640 54.574 52.037 -0.172 0.000 0.633 490 A CB -1.416 17.525 19.000 -0.098 0.000 0.819 490 A HN 0.550 nan 8.150 nan 0.000 0.448 491 T N -0.250 114.194 114.554 -0.183 0.000 2.904 491 T HA 0.042 4.391 4.350 -0.002 0.000 0.267 491 T C 1.438 175.988 174.700 -0.250 0.000 1.059 491 T CA 1.222 63.215 62.100 -0.179 0.000 1.137 491 T CB -0.195 68.584 68.868 -0.148 0.000 0.879 491 T HN 0.336 nan 8.240 nan 0.000 0.467 492 L N 0.047 121.038 121.223 -0.386 0.000 2.628 492 L HA 0.244 4.583 4.340 -0.002 0.000 0.229 492 L C 2.049 178.421 176.870 -0.831 0.000 1.137 492 L CA 0.094 54.554 54.840 -0.633 0.000 0.909 492 L CB -0.211 41.317 42.059 -0.885 0.000 1.137 492 L HN 0.285 nan 8.230 nan 0.000 0.470 493 H N 1.231 119.925 119.070 -0.627 0.000 2.299 493 H HA -0.075 4.482 4.556 0.002 0.000 0.302 493 H C -0.656 174.517 175.328 -0.259 0.000 1.078 493 H CA 1.758 57.517 56.048 -0.481 0.000 1.323 493 H CB -0.623 28.812 29.762 -0.545 0.000 1.381 493 H HN 0.029 nan 8.280 nan 0.000 0.498 494 P HA -0.222 nan 4.420 nan 0.000 0.214 494 P C 1.406 178.637 177.300 -0.115 0.000 1.169 494 P CA 1.638 64.646 63.100 -0.154 0.000 0.908 494 P CB -0.372 31.284 31.700 -0.072 0.000 0.791 495 F N -0.739 119.071 119.950 -0.234 0.000 2.120 495 F HA -0.247 4.278 4.527 -0.003 0.000 0.300 495 F C 1.978 177.744 175.800 -0.057 0.000 1.095 495 F CA 1.577 59.473 58.000 -0.174 0.000 1.249 495 F CB -0.733 38.132 39.000 -0.225 0.000 0.995 495 F HN -0.232 nan 8.300 nan 0.000 0.480 496 F N -0.128 119.826 119.950 0.005 0.000 2.171 496 F HA -0.148 4.380 4.527 0.002 0.000 0.300 496 F C 2.392 178.039 175.800 -0.255 0.000 1.090 496 F CA 1.609 59.559 58.000 -0.083 0.000 1.293 496 F CB -1.533 37.496 39.000 0.047 0.000 1.013 496 F HN 0.101 nan 8.300 nan 0.000 0.486 497 H N -0.591 118.310 119.070 -0.281 0.000 2.551 497 H HA 0.087 4.643 4.556 0.001 0.000 0.266 497 H C 1.257 176.363 175.328 -0.370 0.000 0.964 497 H CA 0.020 55.792 56.048 -0.460 0.000 1.180 497 H CB -0.237 29.189 29.762 -0.559 0.000 1.408 497 H HN 0.091 nan 8.280 nan 0.000 0.563 498 R N 0.000 120.378 120.500 -0.203 0.000 2.786 498 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 498 R CA 0.000 55.980 56.100 -0.200 0.000 0.921 498 R CB 0.000 30.138 30.300 -0.269 0.000 0.687 498 R HN 0.000 nan 8.270 nan 0.000 0.535