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 3iyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNcLGMSNRD FLEGVSGATW VDLVLEGDSc VTIMSKDKPT IDVKMMNMEA DATA SEQUENCE ANLAEVRSYc YLATVSDLST KAAcPTMGEA HNDKRADPAF VcRQGVVDRG DATA SEQUENCE WGNGcGLFGK GSIDTcAKFA cSTKAIGRTI LKENIKYEVA IFVHGPTTVE DATA SEQUENCE SHGNYSTQVG ATQAGRFSIT PAAPSYTLKL GEYGEVTVDc EPRSGIDTNA DATA SEQUENCE YYVMTVGTKT FLVHREWFMD LNLPWSSAGS TVWRNRETLM EFEEPHATKQ DATA SEQUENCE SVIALGSQEG ALHQALAGAI PVEFSSNTVK LTSGHLKcRV KMEKLQLKGT DATA SEQUENCE TYGVcSKAFK FLGTPADTGH GTVVLELQYT GTDGPcKVPI SSVASLNDLT DATA SEQUENCE PVGRLVTVNP FVSVATANAK VLIELEPPFG DSYIVVGRGE QQINHHWHKS 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.752 175.800 -0.080 0.000 0.967 1 F CA 0.000 57.920 58.000 -0.134 0.000 1.383 1 F CB 0.000 38.895 39.000 -0.176 0.000 1.145 2 N N -0.477 117.672 118.700 -0.918 0.000 2.629 2 N HA 0.453 5.193 4.740 0.000 0.000 0.279 2 N C -0.263 175.003 175.510 -0.407 0.000 1.344 2 N CA -0.555 52.024 53.050 -0.785 0.000 0.789 2 N CB 1.870 39.413 38.487 -1.574 0.000 1.508 2 N HN 0.047 nan 8.380 nan 0.000 0.516 3 c N -0.552 117.909 118.600 -0.232 0.000 2.492 3 c HA 0.175 4.745 4.570 0.000 0.000 0.279 3 c C 1.081 175.115 174.090 -0.094 0.000 1.335 3 c CA -0.280 55.961 56.329 -0.147 0.000 1.734 3 c CB -1.239 41.182 42.510 -0.148 0.000 2.027 3 c HN 0.637 nan 8.230 nan 0.000 0.496 4 L N 2.058 123.252 121.223 -0.049 0.000 2.678 4 L HA 0.316 4.655 4.340 0.000 0.000 0.285 4 L C 1.240 178.097 176.870 -0.021 0.000 1.233 4 L CA 1.756 56.586 54.840 -0.018 0.000 0.920 4 L CB -0.466 41.536 42.059 -0.095 0.000 1.176 4 L HN 0.645 nan 8.230 nan 0.000 0.495 5 G N 3.289 112.104 108.800 0.025 0.000 2.234 5 G HA2 -0.286 3.674 3.960 0.000 0.000 0.235 5 G HA3 -0.286 3.674 3.960 0.000 0.000 0.235 5 G C 0.508 175.432 174.900 0.040 0.000 0.997 5 G CA 0.245 45.357 45.100 0.020 0.000 0.623 5 G HN 0.583 nan 8.290 nan 0.000 0.514 6 M N 1.534 121.162 119.600 0.048 0.000 2.242 6 M HA 0.415 4.895 4.480 0.000 0.000 0.344 6 M C 1.932 178.322 176.300 0.150 0.000 1.140 6 M CA 0.529 55.859 55.300 0.050 0.000 1.160 6 M CB 1.397 33.992 32.600 -0.007 0.000 1.491 6 M HN 0.406 nan 8.290 nan 0.000 0.459 7 S N 1.093 116.858 115.700 0.108 0.000 2.478 7 S HA 0.063 4.533 4.470 0.000 0.000 0.222 7 S C 0.533 175.231 174.600 0.164 0.000 1.008 7 S CA 0.253 58.547 58.200 0.157 0.000 0.928 7 S CB 0.022 63.264 63.200 0.070 0.000 0.781 7 S HN 0.735 nan 8.310 nan 0.000 0.518 8 N N 2.373 121.111 118.700 0.062 0.000 3.324 8 N HA 0.277 5.018 4.740 0.000 0.000 0.302 8 N C -0.643 174.822 175.510 -0.076 0.000 1.360 8 N CA 0.014 53.069 53.050 0.008 0.000 1.190 8 N CB 0.455 38.940 38.487 -0.004 0.000 1.462 8 N HN 0.483 nan 8.380 nan 0.000 0.532 9 R N 0.458 120.858 120.500 -0.167 0.000 2.664 9 R HA 0.359 4.699 4.340 0.000 0.000 0.286 9 R C -1.375 174.688 176.300 -0.396 0.000 0.967 9 R CA -0.486 55.387 56.100 -0.379 0.000 0.933 9 R CB 1.294 31.234 30.300 -0.599 0.000 1.146 9 R HN 0.077 nan 8.270 nan 0.000 0.468 10 D N 3.204 123.361 120.400 -0.405 0.000 2.896 10 D HA 0.240 4.880 4.640 0.000 0.000 0.241 10 D C -1.115 174.956 176.300 -0.382 0.000 1.188 10 D CA -0.230 53.619 54.000 -0.251 0.000 0.879 10 D CB 1.593 42.315 40.800 -0.130 0.000 1.553 10 D HN 0.281 nan 8.370 nan 0.000 0.515 11 F N 1.301 121.184 119.950 -0.111 0.000 2.404 11 F HA 0.505 5.032 4.527 0.000 0.000 0.339 11 F C 0.445 176.201 175.800 -0.073 0.000 1.105 11 F CA -0.454 57.489 58.000 -0.095 0.000 1.087 11 F CB 1.290 40.232 39.000 -0.096 0.000 1.143 11 F HN -0.006 nan 8.300 nan 0.000 0.491 12 L N 2.127 123.389 121.223 0.065 0.000 2.409 12 L HA 0.501 4.841 4.340 0.000 0.000 0.262 12 L C -1.116 175.755 176.870 0.002 0.000 0.992 12 L CA -0.965 53.886 54.840 0.020 0.000 0.817 12 L CB 2.461 44.508 42.059 -0.019 0.000 1.350 12 L HN 0.428 nan 8.230 nan 0.000 0.411 13 E N 0.867 121.055 120.200 -0.019 0.000 2.331 13 E HA 0.369 4.719 4.350 0.000 0.000 0.243 13 E C 0.616 177.168 176.600 -0.079 0.000 0.925 13 E CA -0.214 56.158 56.400 -0.046 0.000 0.760 13 E CB 1.362 31.038 29.700 -0.040 0.000 1.254 13 E HN 0.645 nan 8.360 nan 0.000 0.419 14 G N 2.984 111.720 108.800 -0.107 0.000 2.908 14 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 14 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 14 G C 0.355 175.131 174.900 -0.207 0.000 1.311 14 G CA 1.601 46.598 45.100 -0.171 0.000 0.787 14 G HN 0.470 nan 8.290 nan 0.000 0.700 15 V N -2.384 117.374 119.914 -0.261 0.000 3.069 15 V HA 0.542 4.662 4.120 0.000 0.000 0.312 15 V C -0.436 175.550 176.094 -0.181 0.000 1.369 15 V CA -0.650 61.509 62.300 -0.235 0.000 1.047 15 V CB 1.558 33.171 31.823 -0.351 0.000 1.098 15 V HN 0.325 nan 8.190 nan 0.000 0.473 16 S N 0.983 116.597 115.700 -0.144 0.000 2.452 16 S HA 0.520 4.990 4.470 0.000 0.000 0.284 16 S C 0.835 175.368 174.600 -0.111 0.000 1.171 16 S CA 0.428 58.566 58.200 -0.103 0.000 1.064 16 S CB 0.612 63.770 63.200 -0.070 0.000 0.967 16 S HN 1.827 nan 8.310 nan 0.000 0.484 17 G N 2.217 110.958 108.800 -0.098 0.000 2.225 17 G HA2 -0.161 3.799 3.960 0.000 0.000 0.267 17 G HA3 -0.161 3.799 3.960 0.000 0.000 0.267 17 G C 0.138 174.963 174.900 -0.124 0.000 1.024 17 G CA 0.019 45.068 45.100 -0.084 0.000 0.784 17 G HN 1.116 nan 8.290 nan 0.000 0.507 18 A N -0.184 122.508 122.820 -0.213 0.000 2.301 18 A HA 0.791 5.111 4.320 0.000 0.000 0.298 18 A C 1.304 178.724 177.584 -0.274 0.000 1.185 18 A CA 0.851 52.659 52.037 -0.382 0.000 0.830 18 A CB 0.742 19.347 19.000 -0.658 0.000 1.112 18 A HN 1.398 nan 8.150 nan 0.000 0.508 19 T N -0.665 113.779 114.554 -0.184 0.000 3.086 19 T HA 0.257 4.607 4.350 0.000 0.000 0.250 19 T C 0.183 174.938 174.700 0.092 0.000 1.074 19 T CA -0.044 62.055 62.100 -0.002 0.000 0.988 19 T CB -0.363 68.568 68.868 0.105 0.000 0.988 19 T HN 0.897 nan 8.240 nan 0.000 0.530 20 W N -0.316 120.979 121.300 -0.008 0.000 3.047 20 W HA 0.729 5.389 4.660 -0.000 0.000 0.341 20 W C -2.231 174.285 176.519 -0.006 0.000 1.225 20 W CA -1.438 55.903 57.345 -0.007 0.000 1.150 20 W CB 1.049 30.505 29.460 -0.008 0.000 1.470 20 W HN -0.213 nan 8.180 nan 0.000 0.578 21 V N 1.331 121.400 119.914 0.257 0.000 3.012 21 V HA 0.258 4.378 4.120 0.000 0.000 0.307 21 V C -0.871 175.403 176.094 0.299 0.000 1.166 21 V CA -0.648 61.711 62.300 0.099 0.000 0.974 21 V CB 2.219 34.040 31.823 -0.005 0.000 1.040 21 V HN 0.492 nan 8.190 nan 0.000 0.428 22 D N 2.541 123.097 120.400 0.259 0.000 2.163 22 D HA 0.734 5.374 4.640 0.000 0.000 0.248 22 D C -0.670 175.691 176.300 0.101 0.000 1.035 22 D CA -0.110 54.018 54.000 0.213 0.000 0.872 22 D CB 2.682 43.622 40.800 0.233 0.000 1.183 22 D HN 0.351 nan 8.370 nan 0.000 0.445 23 L N 1.235 122.500 121.223 0.070 0.000 2.397 23 L HA 0.608 4.948 4.340 0.000 0.000 0.251 23 L C -1.855 175.019 176.870 0.008 0.000 1.064 23 L CA -0.667 54.191 54.840 0.030 0.000 0.859 23 L CB 2.269 44.345 42.059 0.028 0.000 1.468 23 L HN 0.157 nan 8.230 nan 0.000 0.411 24 V N 2.891 122.796 119.914 -0.015 0.000 2.569 24 V HA 0.552 4.672 4.120 0.000 0.000 0.301 24 V C -0.710 175.361 176.094 -0.039 0.000 1.044 24 V CA -0.370 61.910 62.300 -0.034 0.000 0.874 24 V CB 1.714 33.500 31.823 -0.061 0.000 1.002 24 V HN 0.636 nan 8.190 nan 0.000 0.424 25 L N 5.062 126.266 121.223 -0.031 0.000 2.342 25 L HA 0.832 5.172 4.340 0.000 0.000 0.271 25 L C -0.298 176.586 176.870 0.023 0.000 1.008 25 L CA -0.466 54.360 54.840 -0.023 0.000 0.818 25 L CB 2.110 44.147 42.059 -0.037 0.000 1.296 25 L HN 0.813 nan 8.230 nan 0.000 0.427 26 E N 0.563 120.792 120.200 0.049 0.000 2.372 26 E HA 0.463 4.813 4.350 0.000 0.000 0.279 26 E C 0.278 176.913 176.600 0.059 0.000 0.946 26 E CA -0.565 55.920 56.400 0.142 0.000 0.769 26 E CB 1.492 31.393 29.700 0.336 0.000 1.230 26 E HN 0.579 nan 8.360 nan 0.000 0.442 27 G N 3.367 112.189 108.800 0.036 0.000 3.562 27 G HA2 -0.457 3.503 3.960 0.000 0.000 0.296 27 G HA3 -0.457 3.503 3.960 0.000 0.000 0.296 27 G C 0.715 175.614 174.900 -0.001 0.000 0.884 27 G CA 1.653 46.758 45.100 0.008 0.000 0.739 27 G HN 0.935 nan 8.290 nan 0.000 1.278 28 D N 0.838 121.236 120.400 -0.003 0.000 2.344 28 D HA 0.241 4.881 4.640 0.000 0.000 0.242 28 D C 1.162 177.453 176.300 -0.016 0.000 1.159 28 D CA 0.757 54.750 54.000 -0.011 0.000 0.859 28 D CB -0.458 40.336 40.800 -0.010 0.000 0.925 28 D HN 0.590 nan 8.370 nan 0.000 0.510 29 S N -1.559 114.131 115.700 -0.016 0.000 2.690 29 S HA 0.657 5.128 4.470 0.000 0.000 0.291 29 S C -0.261 174.304 174.600 -0.057 0.000 1.138 29 S CA -0.918 57.262 58.200 -0.034 0.000 1.013 29 S CB 1.809 64.992 63.200 -0.028 0.000 1.053 29 S HN 0.322 nan 8.310 nan 0.000 0.539 30 c N 0.692 119.238 118.600 -0.090 0.000 3.080 30 c HA 0.883 5.453 4.570 0.000 0.000 0.307 30 c C -1.310 172.685 174.090 -0.159 0.000 1.311 30 c CA -0.148 56.113 56.329 -0.114 0.000 1.533 30 c CB 1.277 43.708 42.510 -0.132 0.000 1.970 30 c HN 0.871 nan 8.230 nan 0.000 0.467 31 V N 2.733 122.554 119.914 -0.155 0.000 2.733 31 V HA 0.492 4.612 4.120 0.000 0.000 0.306 31 V C -0.284 175.695 176.094 -0.192 0.000 1.084 31 V CA -0.210 61.972 62.300 -0.196 0.000 0.905 31 V CB 2.402 34.154 31.823 -0.118 0.000 1.010 31 V HN 0.981 nan 8.190 nan 0.000 0.424 32 T N 6.265 120.618 114.554 -0.335 0.000 2.795 32 T HA 0.719 5.069 4.350 0.000 0.000 0.282 32 T C -0.382 174.227 174.700 -0.151 0.000 0.980 32 T CA -0.123 61.825 62.100 -0.254 0.000 1.012 32 T CB 0.909 69.493 68.868 -0.473 0.000 0.936 32 T HN 0.395 nan 8.240 nan 0.000 0.457 33 I N 3.502 124.027 120.570 -0.075 0.000 2.465 33 I HA 0.472 4.642 4.170 0.000 0.000 0.291 33 I C -0.285 175.802 176.117 -0.051 0.000 1.014 33 I CA -0.731 60.541 61.300 -0.046 0.000 1.093 33 I CB 1.763 39.746 38.000 -0.028 0.000 1.267 33 I HN 0.389 nan 8.210 nan 0.000 0.431 34 M N 5.007 124.584 119.600 -0.039 0.000 2.528 34 M HA 0.591 5.071 4.480 0.000 0.000 0.321 34 M C -0.779 175.490 176.300 -0.052 0.000 1.153 34 M CA -0.456 54.815 55.300 -0.049 0.000 0.951 34 M CB 2.363 34.941 32.600 -0.036 0.000 1.705 34 M HN 0.613 nan 8.290 nan 0.000 0.451 35 S N 0.713 116.381 115.700 -0.054 0.000 2.626 35 S HA 0.463 4.933 4.470 0.000 0.000 0.275 35 S C -1.062 173.509 174.600 -0.048 0.000 1.175 35 S CA -1.197 56.969 58.200 -0.057 0.000 0.982 35 S CB 1.458 64.624 63.200 -0.057 0.000 1.093 35 S HN 0.630 nan 8.310 nan 0.000 0.472 36 K N 2.255 122.626 120.400 -0.049 0.000 2.578 36 K HA -0.039 4.281 4.320 0.000 0.000 0.279 36 K C 0.138 176.718 176.600 -0.033 0.000 0.983 36 K CA 1.360 57.623 56.287 -0.039 0.000 1.078 36 K CB -0.459 32.017 32.500 -0.039 0.000 0.852 36 K HN 0.695 nan 8.250 nan 0.000 0.490 37 D N 1.651 122.035 120.400 -0.027 0.000 2.955 37 D HA -0.235 4.405 4.640 0.000 0.000 0.226 37 D C -0.697 175.591 176.300 -0.019 0.000 1.178 37 D CA 1.260 55.246 54.000 -0.022 0.000 0.808 37 D CB -0.581 40.206 40.800 -0.021 0.000 1.099 37 D HN 0.567 nan 8.370 nan 0.000 0.421 38 K N -0.607 119.780 120.400 -0.023 0.000 2.508 38 K HA 0.464 4.784 4.320 0.000 0.000 0.260 38 K C -2.692 173.888 176.600 -0.033 0.000 0.949 38 K CA -1.824 54.450 56.287 -0.021 0.000 0.834 38 K CB 2.593 35.080 32.500 -0.021 0.000 1.365 38 K HN -0.263 nan 8.250 nan 0.000 0.437 39 P HA -0.027 nan 4.420 nan 0.000 0.269 39 P C -0.674 176.574 177.300 -0.086 0.000 1.211 39 P CA 0.056 63.104 63.100 -0.087 0.000 0.781 39 P CB 0.398 31.983 31.700 -0.191 0.000 0.877 40 T N 1.793 116.296 114.554 -0.086 0.000 2.922 40 T HA 0.658 5.008 4.350 0.000 0.000 0.285 40 T C 0.360 175.053 174.700 -0.010 0.000 1.005 40 T CA -0.343 61.692 62.100 -0.108 0.000 1.061 40 T CB 0.150 68.844 68.868 -0.291 0.000 1.007 40 T HN 0.326 nan 8.240 nan 0.000 0.502 41 I N -1.443 119.146 120.570 0.032 0.000 3.191 41 I HA 0.735 4.905 4.170 0.000 0.000 0.313 41 I C -1.761 174.449 176.117 0.154 0.000 1.193 41 I CA -1.242 60.108 61.300 0.083 0.000 0.968 41 I CB 2.816 40.813 38.000 -0.004 0.000 1.262 41 I HN 0.291 nan 8.210 nan 0.000 0.456 42 D N 2.831 123.336 120.400 0.175 0.000 2.549 42 D HA 0.513 5.153 4.640 0.000 0.000 0.251 42 D C -0.681 175.669 176.300 0.083 0.000 1.153 42 D CA -0.162 53.920 54.000 0.137 0.000 0.861 42 D CB 2.740 43.660 40.800 0.199 0.000 1.207 42 D HN 0.322 nan 8.370 nan 0.000 0.543 43 V N 2.498 122.434 119.914 0.037 0.000 2.481 43 V HA 0.519 4.639 4.120 0.000 0.000 0.286 43 V C 0.166 176.256 176.094 -0.006 0.000 1.042 43 V CA -0.460 61.865 62.300 0.042 0.000 0.928 43 V CB 1.710 33.564 31.823 0.052 0.000 0.986 43 V HN 0.424 nan 8.190 nan 0.000 0.462 44 K N 4.704 125.093 120.400 -0.019 0.000 2.550 44 K HA 0.466 4.786 4.320 0.000 0.000 0.252 44 K C -1.358 175.204 176.600 -0.063 0.000 0.943 44 K CA -0.673 55.586 56.287 -0.048 0.000 0.806 44 K CB 2.104 34.569 32.500 -0.058 0.000 1.289 44 K HN 0.694 nan 8.250 nan 0.000 0.435 45 M N 6.605 126.173 119.600 -0.054 0.000 2.108 45 M HA 0.154 4.634 4.480 0.000 0.000 0.354 45 M C 0.142 176.415 176.300 -0.046 0.000 1.229 45 M CA -0.396 54.873 55.300 -0.051 0.000 1.081 45 M CB 1.043 33.624 32.600 -0.032 0.000 1.606 45 M HN 0.824 nan 8.290 nan 0.000 0.467 46 M N 2.744 122.307 119.600 -0.062 0.000 2.257 46 M HA 0.124 4.604 4.480 0.000 0.000 0.260 46 M C 0.522 176.798 176.300 -0.040 0.000 1.102 46 M CA 1.139 56.400 55.300 -0.064 0.000 1.169 46 M CB -0.880 31.657 32.600 -0.106 0.000 1.323 46 M HN 0.624 nan 8.290 nan 0.000 0.447 47 N N -0.424 118.260 118.700 -0.027 0.000 2.284 47 N HA 0.527 5.267 4.740 0.000 0.000 0.289 47 N C -1.760 173.767 175.510 0.027 0.000 1.179 47 N CA -0.257 52.784 53.050 -0.016 0.000 0.774 47 N CB 1.854 40.312 38.487 -0.048 0.000 1.548 47 N HN 0.005 nan 8.380 nan 0.000 0.473 48 M N 1.610 121.216 119.600 0.009 0.000 2.134 48 M HA 0.466 4.946 4.480 0.000 0.000 0.310 48 M C -1.016 175.231 176.300 -0.087 0.000 0.966 48 M CA -0.470 54.822 55.300 -0.015 0.000 0.922 48 M CB 1.902 34.540 32.600 0.063 0.000 1.537 48 M HN 0.312 nan 8.290 nan 0.000 0.424 49 E N 1.469 121.575 120.200 -0.157 0.000 2.408 49 E HA 0.733 5.083 4.350 0.000 0.000 0.275 49 E C -1.237 175.278 176.600 -0.142 0.000 0.935 49 E CA -1.000 55.326 56.400 -0.123 0.000 0.775 49 E CB 2.700 32.341 29.700 -0.099 0.000 1.277 49 E HN 0.718 nan 8.360 nan 0.000 0.455 50 A N 1.223 123.986 122.820 -0.095 0.000 2.322 50 A HA 0.596 4.916 4.320 0.000 0.000 0.327 50 A C -0.220 177.325 177.584 -0.064 0.000 1.394 50 A CA -0.391 51.599 52.037 -0.079 0.000 0.921 50 A CB 0.255 19.228 19.000 -0.046 0.000 1.153 50 A HN 0.509 nan 8.150 nan 0.000 0.523 51 A N 4.164 126.943 122.820 -0.069 0.000 3.175 51 A HA 0.591 4.911 4.320 0.000 0.000 0.289 51 A C 0.167 177.728 177.584 -0.039 0.000 1.429 51 A CA -0.588 51.417 52.037 -0.053 0.000 1.155 51 A CB -0.553 18.412 19.000 -0.057 0.000 1.169 51 A HN 0.820 nan 8.150 nan 0.000 0.574 52 N N 0.674 119.381 118.700 0.012 0.000 3.947 52 N HA -0.055 4.685 4.740 0.000 0.000 0.116 52 N C -0.776 174.758 175.510 0.040 0.000 0.813 52 N CA -0.086 52.977 53.050 0.020 0.000 3.255 52 N CB -1.130 37.363 38.487 0.010 0.000 1.248 52 N HN 0.441 nan 8.380 nan 0.000 0.814 53 L N 0.714 121.976 121.223 0.065 0.000 2.479 53 L HA 0.804 5.144 4.340 0.000 0.000 0.249 53 L C 0.840 177.756 176.870 0.078 0.000 1.178 53 L CA -0.336 54.555 54.840 0.084 0.000 0.811 53 L CB 0.785 42.924 42.059 0.133 0.000 1.187 53 L HN 0.341 nan 8.230 nan 0.000 0.480 54 A N 0.584 123.450 122.820 0.076 0.000 2.455 54 A HA 0.402 4.722 4.320 0.000 0.000 0.300 54 A C -0.764 176.857 177.584 0.062 0.000 1.040 54 A CA -0.573 51.505 52.037 0.067 0.000 0.697 54 A CB 1.516 20.552 19.000 0.060 0.000 1.265 54 A HN 0.716 nan 8.150 nan 0.000 0.407 55 E N 0.873 121.106 120.200 0.055 0.000 2.408 55 E HA 0.387 4.737 4.350 0.000 0.000 0.259 55 E C -0.117 176.505 176.600 0.037 0.000 1.110 55 E CA -0.051 56.371 56.400 0.036 0.000 0.929 55 E CB 0.782 30.510 29.700 0.046 0.000 0.971 55 E HN 0.380 nan 8.360 nan 0.000 0.438 56 V N 1.839 121.757 119.914 0.006 0.000 3.165 56 V HA 0.228 4.348 4.120 0.000 0.000 0.231 56 V C 0.314 176.413 176.094 0.009 0.000 1.365 56 V CA 0.078 62.383 62.300 0.009 0.000 1.286 56 V CB 0.796 32.590 31.823 -0.049 0.000 1.081 56 V HN 0.623 nan 8.190 nan 0.000 0.477 57 R N 0.178 120.692 120.500 0.025 0.000 2.846 57 R HA 0.736 5.076 4.340 0.000 0.000 0.263 57 R C -1.798 174.528 176.300 0.043 0.000 1.080 57 R CA -0.167 55.929 56.100 -0.005 0.000 0.961 57 R CB 2.140 32.325 30.300 -0.191 0.000 1.231 57 R HN 0.126 nan 8.270 nan 0.000 0.465 58 S N 0.805 116.460 115.700 -0.074 0.000 2.357 58 S HA 0.306 4.776 4.470 0.000 0.000 0.209 58 S C -1.706 172.901 174.600 0.011 0.000 0.981 58 S CA -0.646 57.575 58.200 0.034 0.000 1.106 58 S CB -0.066 63.186 63.200 0.086 0.000 1.266 58 S HN 0.408 nan 8.310 nan 0.000 0.410 59 Y N 0.760 121.191 120.300 0.217 0.000 2.309 59 Y HA 0.469 5.019 4.550 0.000 0.000 0.327 59 Y C 0.970 177.008 175.900 0.229 0.000 1.172 59 Y CA -0.528 57.697 58.100 0.209 0.000 1.280 59 Y CB 0.537 39.084 38.460 0.144 0.000 1.234 59 Y HN 0.535 nan 8.280 nan 0.000 0.512 60 c N 2.206 121.038 118.600 0.387 0.000 2.486 60 c HA 0.542 5.112 4.570 0.000 0.000 0.348 60 c C -0.913 173.375 174.090 0.329 0.000 1.203 60 c CA -1.145 55.377 56.329 0.322 0.000 1.911 60 c CB 0.929 43.591 42.510 0.254 0.000 2.340 60 c HN 0.672 nan 8.230 nan 0.000 0.511 61 Y N 1.239 121.622 120.300 0.138 0.000 2.376 61 Y HA 0.735 5.285 4.550 -0.000 0.000 0.340 61 Y C -0.269 175.667 175.900 0.060 0.000 0.965 61 Y CA -0.595 57.566 58.100 0.102 0.000 1.078 61 Y CB 1.139 39.652 38.460 0.089 0.000 1.193 61 Y HN 0.382 nan 8.280 nan 0.000 0.452 62 L N 1.712 122.930 121.223 -0.008 0.000 2.283 62 L HA 0.822 5.162 4.340 0.000 0.000 0.259 62 L C 0.159 176.969 176.870 -0.100 0.000 1.027 62 L CA -0.520 54.277 54.840 -0.071 0.000 0.828 62 L CB 1.692 43.620 42.059 -0.217 0.000 1.380 62 L HN 0.745 nan 8.230 nan 0.000 0.425 63 A N -0.297 122.426 122.820 -0.161 0.000 2.538 63 A HA 0.260 4.580 4.320 0.000 0.000 0.214 63 A C 0.274 177.740 177.584 -0.197 0.000 2.355 63 A CA 0.804 52.759 52.037 -0.136 0.000 1.493 63 A CB -0.985 17.959 19.000 -0.094 0.000 1.143 63 A HN 0.799 nan 8.150 nan 0.000 0.452 64 T N -0.003 114.421 114.554 -0.216 0.000 2.357 64 T HA 0.160 4.510 4.350 0.000 0.000 0.212 64 T C -0.240 174.329 174.700 -0.219 0.000 1.167 64 T CA 0.714 62.689 62.100 -0.209 0.000 2.724 64 T CB -0.853 67.877 68.868 -0.231 0.000 0.994 64 T HN 0.843 nan 8.240 nan 0.000 0.380 65 V N 3.054 122.904 119.914 -0.107 0.000 2.886 65 V HA 0.188 4.308 4.120 0.000 0.000 0.368 65 V C 1.065 177.158 176.094 -0.001 0.000 1.313 65 V CA 0.014 62.290 62.300 -0.041 0.000 1.491 65 V CB 0.190 31.987 31.823 -0.044 0.000 1.345 65 V HN 0.996 nan 8.190 nan 0.000 0.646 66 S N -1.587 114.122 115.700 0.015 0.000 2.620 66 S HA 0.212 4.682 4.470 0.000 0.000 0.234 66 S C 0.484 175.127 174.600 0.071 0.000 1.064 66 S CA -0.083 58.135 58.200 0.030 0.000 0.920 66 S CB 0.276 63.484 63.200 0.013 0.000 0.826 66 S HN 0.459 nan 8.310 nan 0.000 0.557 67 D N 1.946 122.434 120.400 0.146 0.000 2.372 67 D HA 0.500 5.140 4.640 0.000 0.000 0.243 67 D C -0.264 176.108 176.300 0.119 0.000 1.121 67 D CA 0.286 54.403 54.000 0.196 0.000 0.898 67 D CB 0.969 42.055 40.800 0.478 0.000 1.202 67 D HN 0.306 nan 8.370 nan 0.000 0.428 68 L N 0.286 121.495 121.223 -0.024 0.000 2.283 68 L HA 0.612 4.952 4.340 0.000 0.000 0.259 68 L C -0.115 176.630 176.870 -0.209 0.000 1.027 68 L CA -0.754 54.033 54.840 -0.089 0.000 0.828 68 L CB 2.031 44.063 42.059 -0.044 0.000 1.380 68 L HN 0.246 nan 8.230 nan 0.000 0.425 69 S N -0.526 115.060 115.700 -0.190 0.000 2.543 69 S HA 0.550 5.020 4.470 0.000 0.000 0.274 69 S C -1.018 173.501 174.600 -0.136 0.000 1.149 69 S CA -0.607 57.469 58.200 -0.206 0.000 0.866 69 S CB 2.115 65.120 63.200 -0.325 0.000 1.111 69 S HN 0.742 nan 8.310 nan 0.000 0.457 70 T N -0.448 114.040 114.554 -0.111 0.000 3.318 70 T HA 0.376 4.726 4.350 0.000 0.000 0.304 70 T C -0.946 173.714 174.700 -0.067 0.000 1.051 70 T CA -0.818 61.234 62.100 -0.081 0.000 1.546 70 T CB 0.408 69.237 68.868 -0.065 0.000 0.875 70 T HN 0.318 nan 8.240 nan 0.000 0.578 71 K N 2.928 123.282 120.400 -0.077 0.000 2.382 71 K HA 0.613 4.933 4.320 0.000 0.000 0.286 71 K C 0.221 176.801 176.600 -0.034 0.000 1.062 71 K CA -0.076 56.174 56.287 -0.062 0.000 1.000 71 K CB -0.220 32.231 32.500 -0.082 0.000 0.954 71 K HN 0.766 nan 8.250 nan 0.000 0.470 72 A N 3.314 126.122 122.820 -0.021 0.000 2.310 72 A HA 0.763 5.083 4.320 0.000 0.000 0.299 72 A C -0.741 176.842 177.584 -0.002 0.000 1.147 72 A CA -0.258 51.775 52.037 -0.007 0.000 0.818 72 A CB 0.959 19.960 19.000 0.002 0.000 1.096 72 A HN 0.830 nan 8.150 nan 0.000 0.495 73 A N 1.305 124.126 122.820 0.002 0.000 2.381 73 A HA 0.563 4.883 4.320 0.000 0.000 0.299 73 A C -0.303 177.283 177.584 0.002 0.000 1.049 73 A CA -0.381 51.659 52.037 0.004 0.000 0.715 73 A CB 0.486 19.491 19.000 0.008 0.000 1.222 73 A HN 0.970 nan 8.150 nan 0.000 0.428 74 c N 2.821 121.420 118.600 -0.001 0.000 2.656 74 c HA 0.434 5.004 4.570 0.000 0.000 0.391 74 c C -1.929 172.155 174.090 -0.011 0.000 1.300 74 c CA -0.404 55.920 56.329 -0.009 0.000 2.302 74 c CB 0.162 42.664 42.510 -0.013 0.000 2.655 74 c HN 0.690 nan 8.230 nan 0.000 0.656 75 P HA 0.075 nan 4.420 nan 0.000 0.265 75 P C 0.522 177.813 177.300 -0.015 0.000 1.187 75 P CA 1.305 64.395 63.100 -0.017 0.000 0.766 75 P CB 0.364 32.047 31.700 -0.029 0.000 0.820 76 T N 1.494 116.043 114.554 -0.009 0.000 8.089 76 T HA -0.198 4.152 4.350 0.000 0.000 0.315 76 T C 0.936 175.633 174.700 -0.004 0.000 2.025 76 T CA 1.470 63.566 62.100 -0.006 0.000 3.021 76 T CB -1.206 67.657 68.868 -0.008 0.000 2.356 76 T HN 0.331 nan 8.240 nan 0.000 1.220 77 M N 0.597 120.195 119.600 -0.004 0.000 2.561 77 M HA 0.320 4.800 4.480 0.000 0.000 0.238 77 M C 1.757 178.058 176.300 0.002 0.000 1.131 77 M CA 1.232 56.532 55.300 -0.001 0.000 1.046 77 M CB -0.871 31.728 32.600 -0.001 0.000 1.532 77 M HN 0.712 nan 8.290 nan 0.000 0.497 78 G N 1.104 109.905 108.800 0.002 0.000 2.527 78 G HA2 -0.181 3.779 3.960 0.000 0.000 0.227 78 G HA3 -0.181 3.779 3.960 0.000 0.000 0.227 78 G C -0.476 174.428 174.900 0.007 0.000 1.291 78 G CA -0.623 44.479 45.100 0.004 0.000 0.904 78 G HN 0.406 nan 8.290 nan 0.000 0.577 79 E N -0.032 120.175 120.200 0.011 0.000 2.322 79 E HA 0.579 4.929 4.350 0.000 0.000 0.257 79 E C 0.382 176.999 176.600 0.029 0.000 1.155 79 E CA -0.138 56.273 56.400 0.018 0.000 0.936 79 E CB 1.325 31.037 29.700 0.020 0.000 1.130 79 E HN 1.090 nan 8.360 nan 0.000 0.465 80 A N 1.327 124.167 122.820 0.034 0.000 2.331 80 A HA 0.357 4.677 4.320 0.000 0.000 0.320 80 A C -1.434 176.195 177.584 0.076 0.000 1.138 80 A CA -0.469 51.591 52.037 0.039 0.000 0.790 80 A CB 0.666 19.672 19.000 0.009 0.000 1.206 80 A HN 0.649 nan 8.150 nan 0.000 0.470 81 H N 2.767 121.827 119.070 -0.016 0.000 2.595 81 H HA 0.414 4.970 4.556 0.000 0.000 0.313 81 H C -0.540 174.775 175.328 -0.023 0.000 1.023 81 H CA -0.482 55.556 56.048 -0.017 0.000 1.218 81 H CB 0.675 30.429 29.762 -0.013 0.000 1.403 81 H HN 0.607 nan 8.280 nan 0.000 0.477 82 N N 3.600 122.023 118.700 -0.461 0.000 2.472 82 N HA -0.014 4.726 4.740 0.000 0.000 0.277 82 N C 0.316 175.465 175.510 -0.602 0.000 1.081 82 N CA -0.041 52.763 53.050 -0.410 0.000 0.973 82 N CB 0.953 39.296 38.487 -0.241 0.000 1.105 82 N HN 0.752 nan 8.380 nan 0.000 0.470 83 D N 1.990 122.157 120.400 -0.388 0.000 2.221 83 D HA -0.143 4.497 4.640 0.000 0.000 0.204 83 D C 0.336 176.545 176.300 -0.152 0.000 0.982 83 D CA 1.060 54.914 54.000 -0.243 0.000 0.857 83 D CB 0.364 41.097 40.800 -0.112 0.000 0.934 83 D HN 0.434 nan 8.370 nan 0.000 0.475 84 K N 1.071 121.374 120.400 -0.161 0.000 2.878 84 K HA -0.008 4.312 4.320 0.000 0.000 0.242 84 K C 1.333 177.928 176.600 -0.007 0.000 0.985 84 K CA 0.059 56.314 56.287 -0.054 0.000 1.168 84 K CB -0.082 32.295 32.500 -0.204 0.000 0.993 84 K HN 0.206 nan 8.250 nan 0.000 0.476 85 R N -0.606 119.864 120.500 -0.049 0.000 2.476 85 R HA 0.173 4.513 4.340 0.000 0.000 0.276 85 R C 1.366 177.703 176.300 0.061 0.000 0.941 85 R CA 0.343 56.449 56.100 0.010 0.000 1.088 85 R CB 0.409 30.719 30.300 0.015 0.000 1.216 85 R HN 0.095 nan 8.270 nan 0.000 0.533 86 A N 0.169 123.024 122.820 0.058 0.000 1.930 86 A HA -0.014 4.306 4.320 0.000 0.000 0.215 86 A C 0.606 178.206 177.584 0.026 0.000 1.176 86 A CA 1.014 53.086 52.037 0.058 0.000 0.632 86 A CB 0.079 19.114 19.000 0.059 0.000 0.819 86 A HN 0.360 nan 8.150 nan 0.000 0.445 87 D N -1.904 118.510 120.400 0.024 0.000 2.619 87 D HA 0.373 5.013 4.640 0.000 0.000 0.241 87 D C -2.656 173.626 176.300 -0.029 0.000 1.087 87 D CA -1.750 52.245 54.000 -0.008 0.000 0.851 87 D CB 1.849 42.648 40.800 -0.002 0.000 1.474 87 D HN -0.194 nan 8.370 nan 0.000 0.478 88 P HA 0.025 nan 4.420 nan 0.000 0.261 88 P C 0.722 177.936 177.300 -0.144 0.000 1.288 88 P CA 0.377 63.387 63.100 -0.150 0.000 0.751 88 P CB -0.040 31.515 31.700 -0.242 0.000 1.103 89 A N -1.577 121.175 122.820 -0.114 0.000 1.986 89 A HA -0.134 4.186 4.320 0.000 0.000 0.220 89 A C 0.688 177.895 177.584 -0.628 0.000 1.171 89 A CA 1.551 53.414 52.037 -0.290 0.000 0.640 89 A CB -0.708 18.245 19.000 -0.078 0.000 0.811 89 A HN 0.207 nan 8.150 nan 0.000 0.451 90 F N -2.849 117.079 119.950 -0.035 0.000 2.664 90 F HA 0.498 5.025 4.527 -0.000 0.000 0.317 90 F C -0.457 175.319 175.800 -0.041 0.000 1.108 90 F CA -1.068 56.922 58.000 -0.017 0.000 0.957 90 F CB 2.062 41.048 39.000 -0.024 0.000 1.365 90 F HN -0.044 nan 8.300 nan 0.000 0.475 91 V N -0.532 119.494 119.914 0.185 0.000 2.370 91 V HA 0.662 4.782 4.120 0.000 0.000 0.283 91 V C -0.638 175.496 176.094 0.067 0.000 1.023 91 V CA -0.970 61.364 62.300 0.058 0.000 0.857 91 V CB 0.431 32.264 31.823 0.016 0.000 0.985 91 V HN 0.790 nan 8.190 nan 0.000 0.443 92 c N 4.815 123.430 118.600 0.025 0.000 2.397 92 c HA 0.860 5.430 4.570 0.000 0.000 0.343 92 c C 0.304 174.394 174.090 0.001 0.000 1.188 92 c CA -0.602 55.733 56.329 0.009 0.000 1.992 92 c CB 1.204 43.708 42.510 -0.009 0.000 2.358 92 c HN 1.020 nan 8.230 nan 0.000 0.518 93 R N 1.048 121.547 120.500 -0.000 0.000 2.515 93 R HA 0.319 4.659 4.340 0.000 0.000 0.278 93 R C -1.180 175.117 176.300 -0.005 0.000 1.107 93 R CA -0.402 55.696 56.100 -0.004 0.000 0.945 93 R CB 1.594 31.894 30.300 0.001 0.000 1.219 93 R HN 0.785 nan 8.270 nan 0.000 0.434 94 Q N 0.558 120.353 119.800 -0.008 0.000 2.260 94 Q HA 0.646 4.986 4.340 0.000 0.000 0.238 94 Q C 0.157 176.152 176.000 -0.009 0.000 0.948 94 Q CA -0.603 55.196 55.803 -0.006 0.000 0.895 94 Q CB 1.870 30.607 28.738 -0.002 0.000 1.218 94 Q HN 0.779 nan 8.270 nan 0.000 0.470 95 G N -0.600 108.198 108.800 -0.002 0.000 2.606 95 G HA2 0.558 4.518 3.960 0.000 0.000 0.300 95 G HA3 0.558 4.518 3.960 0.000 0.000 0.300 95 G C -1.474 173.430 174.900 0.007 0.000 1.360 95 G CA -0.506 44.596 45.100 0.003 0.000 0.783 95 G HN 0.549 nan 8.290 nan 0.000 0.484 96 V N -2.631 117.291 119.914 0.013 0.000 2.789 96 V HA 0.895 5.015 4.120 0.000 0.000 0.311 96 V C -0.771 175.338 176.094 0.024 0.000 1.073 96 V CA -1.060 61.249 62.300 0.015 0.000 0.921 96 V CB 1.435 33.266 31.823 0.012 0.000 1.009 96 V HN 0.795 nan 8.190 nan 0.000 0.426 97 V N 2.194 122.124 119.914 0.027 0.000 2.588 97 V HA 0.449 4.569 4.120 0.000 0.000 0.304 97 V C -0.581 175.540 176.094 0.045 0.000 1.042 97 V CA -0.465 61.858 62.300 0.039 0.000 0.877 97 V CB 1.753 33.603 31.823 0.046 0.000 0.996 97 V HN 0.985 nan 8.190 nan 0.000 0.425 98 D N 5.380 125.810 120.400 0.051 0.000 2.401 98 D HA 0.388 5.028 4.640 0.000 0.000 0.254 98 D C 0.291 176.640 176.300 0.082 0.000 1.192 98 D CA 0.407 54.442 54.000 0.059 0.000 0.885 98 D CB 0.911 41.740 40.800 0.049 0.000 1.147 98 D HN 0.727 nan 8.370 nan 0.000 0.478 99 R N 0.528 121.089 120.500 0.101 0.000 2.907 99 R HA 0.726 5.066 4.340 0.000 0.000 0.266 99 R C -0.120 176.260 176.300 0.133 0.000 1.031 99 R CA -1.033 55.142 56.100 0.125 0.000 0.904 99 R CB 0.689 31.034 30.300 0.075 0.000 1.358 99 R HN 0.450 nan 8.270 nan 0.000 0.438 100 G N -1.180 107.628 108.800 0.014 0.000 2.591 100 G HA2 0.066 4.026 3.960 0.000 0.000 0.104 100 G HA3 0.066 4.026 3.960 0.000 0.000 0.104 100 G C -0.744 173.992 174.900 -0.274 0.000 1.097 100 G CA -0.152 44.679 45.100 -0.449 0.000 1.076 100 G HN 0.408 nan 8.290 nan 0.000 0.485 101 W N 1.439 122.330 121.300 -0.681 0.000 2.332 101 W HA 0.026 4.686 4.660 0.000 0.000 0.321 101 W C 2.729 179.264 176.519 0.026 0.000 1.219 101 W CA 2.096 59.327 57.345 -0.189 0.000 1.277 101 W CB -1.552 27.934 29.460 0.042 0.000 1.161 101 W HN 0.780 nan 8.180 nan 0.000 0.476 102 G N 0.990 110.062 108.800 0.453 0.000 2.656 102 G HA2 -0.357 3.603 3.960 0.000 0.000 0.223 102 G HA3 -0.357 3.603 3.960 0.000 0.000 0.223 102 G C 0.628 175.626 174.900 0.164 0.000 1.130 102 G CA 1.703 46.972 45.100 0.282 0.000 0.758 102 G HN 0.479 nan 8.290 nan 0.000 0.608 103 N N -2.018 116.764 118.700 0.136 0.000 2.696 103 N HA 0.439 5.179 4.740 0.000 0.000 0.308 103 N C 0.916 176.460 175.510 0.057 0.000 1.915 103 N CA 0.372 53.471 53.050 0.081 0.000 0.906 103 N CB 0.755 39.286 38.487 0.072 0.000 1.284 103 N HN 0.441 nan 8.380 nan 0.000 0.488 104 G N -0.673 108.161 108.800 0.057 0.000 2.220 104 G HA2 -0.341 3.619 3.960 0.000 0.000 0.269 104 G HA3 -0.341 3.619 3.960 0.000 0.000 0.269 104 G C 0.224 175.139 174.900 0.026 0.000 0.977 104 G CA 0.382 45.502 45.100 0.034 0.000 0.634 104 G HN 0.710 nan 8.290 nan 0.000 0.539 105 c N 0.652 119.261 118.600 0.014 0.000 2.370 105 c HA 0.699 5.269 4.570 0.000 0.000 0.354 105 c C 2.275 176.355 174.090 -0.017 0.000 1.218 105 c CA 0.690 57.006 56.329 -0.022 0.000 2.154 105 c CB 0.704 43.178 42.510 -0.060 0.000 2.391 105 c HN 0.758 nan 8.230 nan 0.000 0.540 106 G N 3.639 112.438 108.800 -0.001 0.000 2.408 106 G HA2 0.078 4.038 3.960 0.000 0.000 0.217 106 G HA3 0.078 4.038 3.960 0.000 0.000 0.217 106 G C 0.475 175.327 174.900 -0.079 0.000 1.150 106 G CA 0.712 45.852 45.100 0.068 0.000 0.776 106 G HN 0.671 nan 8.290 nan 0.000 0.542 107 L N -1.182 119.899 121.223 -0.236 0.000 2.298 107 L HA 0.601 4.941 4.340 0.000 0.000 0.268 107 L C -0.970 175.563 176.870 -0.561 0.000 1.010 107 L CA -1.129 53.505 54.840 -0.344 0.000 0.812 107 L CB 1.716 43.695 42.059 -0.134 0.000 1.331 107 L HN -0.082 nan 8.230 nan 0.000 0.450 108 F N 0.057 119.870 119.950 -0.227 0.000 2.436 108 F HA 0.749 5.276 4.527 0.000 0.000 0.340 108 F C 0.681 176.410 175.800 -0.118 0.000 1.113 108 F CA -0.237 57.642 58.000 -0.202 0.000 1.022 108 F CB 1.660 40.490 39.000 -0.283 0.000 1.128 108 F HN 0.543 nan 8.300 nan 0.000 0.466 109 G N 2.415 111.284 108.800 0.116 0.000 2.350 109 G HA2 0.090 4.050 3.960 0.000 0.000 0.282 109 G HA3 0.090 4.050 3.960 0.000 0.000 0.282 109 G C -1.704 173.219 174.900 0.039 0.000 1.314 109 G CA -1.274 43.861 45.100 0.059 0.000 0.915 109 G HN 0.215 nan 8.290 nan 0.000 0.499 110 K N 0.644 121.058 120.400 0.025 0.000 2.383 110 K HA 0.490 4.810 4.320 0.000 0.000 0.286 110 K C 0.581 177.189 176.600 0.012 0.000 1.051 110 K CA 0.423 56.722 56.287 0.020 0.000 0.974 110 K CB 0.853 33.362 32.500 0.015 0.000 0.968 110 K HN 0.942 nan 8.250 nan 0.000 0.475 111 G N 0.967 109.776 108.800 0.015 0.000 2.420 111 G HA2 0.221 4.181 3.960 0.000 0.000 0.331 111 G HA3 0.221 4.181 3.960 0.000 0.000 0.331 111 G C -0.275 174.631 174.900 0.010 0.000 1.168 111 G CA -0.455 44.650 45.100 0.009 0.000 0.936 111 G HN 0.474 nan 8.290 nan 0.000 0.479 112 S N 0.033 115.737 115.700 0.007 0.000 2.584 112 S HA 0.509 4.979 4.470 0.000 0.000 0.270 112 S C 0.005 174.608 174.600 0.004 0.000 1.346 112 S CA -0.143 58.061 58.200 0.006 0.000 1.018 112 S CB 0.092 63.297 63.200 0.008 0.000 0.899 112 S HN 0.403 nan 8.310 nan 0.000 0.542 113 I N 2.100 122.671 120.570 0.001 0.000 2.685 113 I HA 0.240 4.410 4.170 0.000 0.000 0.289 113 I C -1.853 174.257 176.117 -0.011 0.000 1.292 113 I CA -0.407 60.889 61.300 -0.007 0.000 1.050 113 I CB 2.267 40.263 38.000 -0.007 0.000 1.301 113 I HN 0.671 nan 8.210 nan 0.000 0.425 114 D N 4.800 125.186 120.400 -0.023 0.000 2.330 114 D HA 0.283 4.923 4.640 0.000 0.000 0.249 114 D C -0.236 176.031 176.300 -0.054 0.000 1.306 114 D CA -0.115 53.868 54.000 -0.029 0.000 0.956 114 D CB 1.094 41.881 40.800 -0.021 0.000 1.261 114 D HN 0.548 nan 8.370 nan 0.000 0.544 115 T N -0.545 113.980 114.554 -0.048 0.000 2.881 115 T HA 0.730 5.080 4.350 0.000 0.000 0.278 115 T C 0.117 174.781 174.700 -0.060 0.000 0.982 115 T CA -0.477 61.583 62.100 -0.067 0.000 0.989 115 T CB 1.181 70.016 68.868 -0.054 0.000 1.058 115 T HN 0.424 nan 8.240 nan 0.000 0.529 116 c N 0.578 119.124 118.600 -0.090 0.000 2.985 116 c HA 0.911 5.481 4.570 0.000 0.000 0.314 116 c C 0.116 174.209 174.090 0.005 0.000 1.215 116 c CA -1.045 55.259 56.329 -0.042 0.000 1.414 116 c CB 0.853 43.308 42.510 -0.092 0.000 1.842 116 c HN 1.315 nan 8.230 nan 0.000 0.477 117 A N 1.701 124.648 122.820 0.212 0.000 2.384 117 A HA 0.866 5.186 4.320 0.000 0.000 0.312 117 A C -0.838 177.093 177.584 0.579 0.000 1.113 117 A CA -0.581 51.665 52.037 0.347 0.000 0.779 117 A CB 1.146 20.260 19.000 0.190 0.000 1.307 117 A HN 0.896 nan 8.150 nan 0.000 0.436 118 K N -0.114 120.547 120.400 0.434 0.000 2.098 118 K HA 0.614 4.934 4.320 0.000 0.000 0.257 118 K C -1.806 174.770 176.600 -0.041 0.000 0.999 118 K CA -0.159 56.029 56.287 -0.165 0.000 0.924 118 K CB 0.611 32.808 32.500 -0.505 0.000 1.028 118 K HN 0.503 nan 8.250 nan 0.000 0.466 119 F N 1.388 121.185 119.950 -0.255 0.000 2.607 119 F HA 0.547 5.074 4.527 0.000 0.000 0.322 119 F C -1.163 174.535 175.800 -0.170 0.000 1.176 119 F CA -0.204 57.694 58.000 -0.170 0.000 0.977 119 F CB 1.870 40.780 39.000 -0.149 0.000 1.242 119 F HN 0.640 nan 8.300 nan 0.000 0.465 120 A N 3.185 125.859 122.820 -0.244 0.000 2.594 120 A HA 0.749 5.069 4.320 0.000 0.000 0.291 120 A C -1.594 175.878 177.584 -0.186 0.000 1.105 120 A CA -0.735 51.235 52.037 -0.112 0.000 0.694 120 A CB 1.305 20.227 19.000 -0.130 0.000 1.291 120 A HN 0.889 nan 8.150 nan 0.000 0.410 121 c N -0.048 118.525 118.600 -0.044 0.000 2.397 121 c HA 0.825 5.395 4.570 0.000 0.000 0.343 121 c C 1.297 175.380 174.090 -0.012 0.000 1.188 121 c CA 0.372 56.693 56.329 -0.013 0.000 1.992 121 c CB 1.374 43.938 42.510 0.090 0.000 2.358 121 c HN 0.906 nan 8.230 nan 0.000 0.518 122 S N 0.747 116.454 115.700 0.012 0.000 2.885 122 S HA 0.220 4.690 4.470 0.000 0.000 0.172 122 S C 0.361 175.004 174.600 0.072 0.000 0.703 122 S CA 0.597 58.815 58.200 0.030 0.000 0.820 122 S CB -0.196 63.019 63.200 0.026 0.000 0.766 122 S HN 0.968 nan 8.310 nan 0.000 0.605 123 T N 2.463 117.084 114.554 0.112 0.000 2.811 123 T HA 0.442 4.792 4.350 0.000 0.000 0.309 123 T C -0.820 173.982 174.700 0.171 0.000 1.005 123 T CA -0.611 61.567 62.100 0.129 0.000 0.955 123 T CB -0.017 68.929 68.868 0.130 0.000 0.970 123 T HN 0.078 nan 8.240 nan 0.000 0.496 124 K N 2.992 123.481 120.400 0.148 0.000 2.273 124 K HA 0.434 4.754 4.320 0.000 0.000 0.287 124 K C 0.498 177.209 176.600 0.185 0.000 1.089 124 K CA -0.542 55.848 56.287 0.172 0.000 0.909 124 K CB 0.843 33.424 32.500 0.135 0.000 1.123 124 K HN 0.734 nan 8.250 nan 0.000 0.473 125 A N 5.914 128.881 122.820 0.245 0.000 3.052 125 A HA 0.089 4.409 4.320 0.000 0.000 0.266 125 A C 0.689 178.435 177.584 0.270 0.000 1.855 125 A CA -0.495 51.695 52.037 0.254 0.000 1.473 125 A CB -1.283 17.907 19.000 0.317 0.000 1.038 125 A HN 0.837 nan 8.150 nan 0.000 0.619 126 I N -1.244 119.431 120.570 0.176 0.000 2.948 126 I HA 0.455 4.625 4.170 0.000 0.000 0.290 126 I C 0.605 176.755 176.117 0.055 0.000 1.226 126 I CA 0.210 61.585 61.300 0.125 0.000 1.413 126 I CB 0.399 38.445 38.000 0.078 0.000 1.352 126 I HN 0.335 nan 8.210 nan 0.000 0.597 127 G N 3.719 112.512 108.800 -0.011 0.000 2.718 127 G HA2 0.746 4.706 3.960 0.000 0.000 0.295 127 G HA3 0.746 4.706 3.960 0.000 0.000 0.295 127 G C -1.140 173.620 174.900 -0.234 0.000 1.421 127 G CA -1.017 43.932 45.100 -0.251 0.000 0.902 127 G HN 0.714 nan 8.290 nan 0.000 0.501 128 R N -0.698 119.658 120.500 -0.241 0.000 2.906 128 R HA 0.830 5.170 4.340 0.000 0.000 0.258 128 R C -0.088 176.244 176.300 0.055 0.000 1.156 128 R CA -0.811 55.236 56.100 -0.088 0.000 0.996 128 R CB 0.701 30.981 30.300 -0.033 0.000 1.259 128 R HN 0.713 nan 8.270 nan 0.000 0.462 129 T N -1.651 112.978 114.554 0.125 0.000 2.950 129 T HA 0.724 5.074 4.350 0.000 0.000 0.288 129 T C 0.037 174.794 174.700 0.096 0.000 1.035 129 T CA -0.803 61.402 62.100 0.176 0.000 1.028 129 T CB 0.966 69.944 68.868 0.182 0.000 1.109 129 T HN 0.377 nan 8.240 nan 0.000 0.514 130 I N 1.967 122.579 120.570 0.071 0.000 2.623 130 I HA 0.242 4.412 4.170 0.000 0.000 0.275 130 I C -0.339 175.796 176.117 0.031 0.000 1.108 130 I CA -0.765 60.565 61.300 0.050 0.000 1.120 130 I CB 0.805 38.834 38.000 0.049 0.000 1.249 130 I HN 0.449 nan 8.210 nan 0.000 0.500 131 L N 5.016 126.257 121.223 0.030 0.000 2.514 131 L HA 0.114 4.454 4.340 0.000 0.000 0.280 131 L C 1.072 177.950 176.870 0.014 0.000 1.223 131 L CA 0.113 54.964 54.840 0.018 0.000 0.864 131 L CB -0.020 42.050 42.059 0.020 0.000 1.118 131 L HN 0.537 nan 8.230 nan 0.000 0.494 132 K N 1.675 122.081 120.400 0.009 0.000 2.343 132 K HA -0.038 4.282 4.320 0.000 0.000 0.250 132 K C 1.086 177.691 176.600 0.008 0.000 1.087 132 K CA -0.148 56.145 56.287 0.011 0.000 0.853 132 K CB 0.037 32.544 32.500 0.010 0.000 1.133 132 K HN 0.554 nan 8.250 nan 0.000 0.509 133 E N 0.402 120.598 120.200 -0.006 0.000 2.812 133 E HA -0.324 4.026 4.350 0.000 0.000 0.304 133 E C 0.662 177.249 176.600 -0.023 0.000 1.384 133 E CA 1.498 57.894 56.400 -0.008 0.000 1.010 133 E CB -0.575 29.123 29.700 -0.002 0.000 0.804 133 E HN 0.357 nan 8.360 nan 0.000 0.354 134 N N 0.076 118.757 118.700 -0.033 0.000 2.336 134 N HA 0.047 4.787 4.740 0.000 0.000 0.189 134 N C -0.074 175.384 175.510 -0.086 0.000 1.113 134 N CA 0.350 53.371 53.050 -0.047 0.000 0.858 134 N CB 0.426 38.891 38.487 -0.036 0.000 0.970 134 N HN 0.118 nan 8.380 nan 0.000 0.471 135 I N 1.352 121.857 120.570 -0.108 0.000 2.337 135 I HA 0.190 4.360 4.170 0.000 0.000 0.291 135 I C 0.478 176.426 176.117 -0.282 0.000 1.046 135 I CA -0.173 60.997 61.300 -0.216 0.000 1.324 135 I CB 0.268 38.145 38.000 -0.205 0.000 1.409 135 I HN -0.181 nan 8.210 nan 0.000 0.494 136 K N 5.697 125.881 120.400 -0.359 0.000 2.371 136 K HA 0.505 4.825 4.320 0.000 0.000 0.251 136 K C -1.610 174.731 176.600 -0.431 0.000 0.934 136 K CA -0.611 55.508 56.287 -0.280 0.000 0.798 136 K CB 1.967 34.385 32.500 -0.137 0.000 1.204 136 K HN 0.226 nan 8.250 nan 0.000 0.427 137 Y N 0.911 121.208 120.300 -0.005 0.000 2.487 137 Y HA 0.295 4.845 4.550 0.000 0.000 0.337 137 Y C -0.230 175.638 175.900 -0.053 0.000 1.076 137 Y CA -0.693 57.394 58.100 -0.021 0.000 1.115 137 Y CB 1.928 40.390 38.460 0.004 0.000 1.235 137 Y HN 0.516 nan 8.280 nan 0.000 0.468 138 E N 1.896 122.145 120.200 0.082 0.000 2.267 138 E HA 0.516 4.866 4.350 0.000 0.000 0.248 138 E C -1.810 174.690 176.600 -0.167 0.000 0.899 138 E CA -0.403 55.951 56.400 -0.078 0.000 0.764 138 E CB 1.020 30.668 29.700 -0.087 0.000 1.227 138 E HN 0.417 nan 8.360 nan 0.000 0.421 139 V N 2.516 122.200 119.914 -0.384 0.000 2.483 139 V HA 0.676 4.796 4.120 0.000 0.000 0.295 139 V C -0.022 175.666 176.094 -0.677 0.000 1.035 139 V CA -0.693 61.321 62.300 -0.477 0.000 0.896 139 V CB 1.479 33.034 31.823 -0.447 0.000 0.986 139 V HN 0.716 nan 8.190 nan 0.000 0.447 140 A N 6.047 128.676 122.820 -0.318 0.000 2.318 140 A HA 0.849 5.169 4.320 0.000 0.000 0.317 140 A C -0.730 176.860 177.584 0.011 0.000 1.159 140 A CA -0.499 51.441 52.037 -0.163 0.000 0.799 140 A CB 0.638 19.598 19.000 -0.066 0.000 1.194 140 A HN 0.767 nan 8.150 nan 0.000 0.479 141 I N 2.582 123.240 120.570 0.146 0.000 2.404 141 I HA 0.406 4.576 4.170 0.000 0.000 0.293 141 I C -0.781 175.507 176.117 0.285 0.000 0.992 141 I CA -0.400 61.033 61.300 0.222 0.000 1.149 141 I CB 1.555 39.733 38.000 0.296 0.000 1.315 141 I HN 0.739 nan 8.210 nan 0.000 0.446 142 F N 7.473 127.458 119.950 0.057 0.000 2.523 142 F HA 0.720 5.247 4.527 -0.000 0.000 0.329 142 F C -1.007 174.772 175.800 -0.034 0.000 1.061 142 F CA -0.764 57.232 58.000 -0.007 0.000 0.967 142 F CB 1.578 40.431 39.000 -0.244 0.000 1.218 142 F HN 0.026 nan 8.300 nan 0.000 0.480 143 V N 4.530 123.503 119.914 -1.568 0.000 2.483 143 V HA 0.187 4.307 4.120 0.000 0.000 0.297 143 V C 0.026 175.115 176.094 -1.675 0.000 1.027 143 V CA -0.737 60.852 62.300 -1.185 0.000 0.855 143 V CB 1.365 32.751 31.823 -0.727 0.000 0.995 143 V HN 0.740 nan 8.190 nan 0.000 0.424 144 H N 3.802 122.338 119.070 -0.891 0.000 4.154 144 H HA 0.105 4.661 4.556 0.000 0.000 0.224 144 H C 1.018 176.219 175.328 -0.212 0.000 1.227 144 H CA 0.508 56.373 56.048 -0.304 0.000 1.274 144 H CB 0.179 29.924 29.762 -0.029 0.000 1.426 144 H HN 0.778 nan 8.280 nan 0.000 0.788 145 G N 1.268 109.897 108.800 -0.286 0.000 2.563 145 G HA2 0.171 4.131 3.960 0.000 0.000 0.283 145 G HA3 0.171 4.131 3.960 0.000 0.000 0.283 145 G C -2.340 172.523 174.900 -0.062 0.000 1.309 145 G CA -1.262 43.750 45.100 -0.147 0.000 1.022 145 G HN 0.097 nan 8.290 nan 0.000 0.501 146 P HA 0.122 nan 4.420 nan 0.000 0.263 146 P C 0.095 177.387 177.300 -0.014 0.000 1.168 146 P CA 0.659 63.633 63.100 -0.210 0.000 0.759 146 P CB 0.632 32.092 31.700 -0.399 0.000 0.782 147 T N -1.095 113.481 114.554 0.036 0.000 2.711 147 T HA 0.757 5.107 4.350 0.000 0.000 0.302 147 T C -0.726 174.031 174.700 0.095 0.000 1.373 147 T CA -0.776 61.394 62.100 0.116 0.000 1.000 147 T CB 1.646 70.681 68.868 0.279 0.000 1.483 147 T HN 0.446 nan 8.240 nan 0.000 0.499 148 T N -2.175 112.445 114.554 0.110 0.000 2.883 148 T HA 0.576 4.926 4.350 0.000 0.000 0.296 148 T C 1.189 175.939 174.700 0.083 0.000 1.117 148 T CA -0.276 61.870 62.100 0.077 0.000 1.006 148 T CB 1.264 70.171 68.868 0.066 0.000 1.191 148 T HN 0.506 nan 8.240 nan 0.000 0.508 149 V N 1.182 121.123 119.914 0.045 0.000 2.278 149 V HA -0.214 3.906 4.120 0.000 0.000 0.251 149 V C 2.658 178.788 176.094 0.061 0.000 1.062 149 V CA 2.682 64.999 62.300 0.028 0.000 1.038 149 V CB -1.021 30.812 31.823 0.017 0.000 0.646 149 V HN 1.061 nan 8.190 nan 0.000 0.447 150 E N 1.036 121.272 120.200 0.060 0.000 1.992 150 E HA -0.288 4.062 4.350 0.000 0.000 0.202 150 E C 2.311 178.957 176.600 0.076 0.000 1.007 150 E CA 2.244 58.680 56.400 0.060 0.000 0.857 150 E CB -0.402 29.328 29.700 0.050 0.000 0.796 150 E HN 0.663 nan 8.360 nan 0.000 0.486 151 S N 0.072 115.817 115.700 0.076 0.000 2.488 151 S HA -0.233 4.237 4.470 0.000 0.000 0.246 151 S C 1.962 176.612 174.600 0.084 0.000 0.992 151 S CA 1.292 59.536 58.200 0.074 0.000 0.963 151 S CB -0.677 62.562 63.200 0.065 0.000 0.754 151 S HN 0.412 nan 8.310 nan 0.000 0.519 152 H N 1.351 120.426 119.070 0.009 0.000 2.421 152 H HA -0.017 4.539 4.556 0.000 0.000 0.298 152 H C 2.001 177.290 175.328 -0.066 0.000 1.087 152 H CA 1.652 57.659 56.048 -0.068 0.000 1.330 152 H CB -0.509 29.183 29.762 -0.116 0.000 1.388 152 H HN 0.608 nan 8.280 nan 0.000 0.526 153 G N -0.128 108.738 108.800 0.109 0.000 3.126 153 G HA2 -0.111 3.849 3.960 0.000 0.000 0.224 153 G HA3 -0.111 3.849 3.960 0.000 0.000 0.224 153 G C 0.581 175.669 174.900 0.312 0.000 1.142 153 G CA -0.401 44.823 45.100 0.206 0.000 0.759 153 G HN 0.232 nan 8.290 nan 0.000 0.550 154 N N 0.600 119.398 118.700 0.162 0.000 2.405 154 N HA 0.010 4.750 4.740 0.000 0.000 0.260 154 N C 0.694 176.140 175.510 -0.107 0.000 1.152 154 N CA -0.523 52.550 53.050 0.038 0.000 0.948 154 N CB 0.653 39.148 38.487 0.013 0.000 1.111 154 N HN 0.138 nan 8.380 nan 0.000 0.485 155 Y N 4.515 124.498 120.300 -0.528 0.000 2.181 155 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 155 Y C 2.009 177.662 175.900 -0.411 0.000 1.146 155 Y CA 1.647 59.175 58.100 -0.953 0.000 1.164 155 Y CB -0.305 37.622 38.460 -0.888 0.000 0.982 155 Y HN 0.534 nan 8.280 nan 0.000 0.515 156 S N -0.282 115.194 115.700 -0.374 0.000 2.398 156 S HA -0.266 4.204 4.470 0.000 0.000 0.220 156 S C 1.959 176.401 174.600 -0.263 0.000 1.038 156 S CA 2.225 60.229 58.200 -0.327 0.000 1.080 156 S CB -1.164 61.947 63.200 -0.149 0.000 1.039 156 S HN 0.586 nan 8.310 nan 0.000 0.419 157 T N 2.709 117.179 114.554 -0.141 0.000 2.624 157 T HA -0.231 4.119 4.350 0.000 0.000 0.266 157 T C 1.990 176.652 174.700 -0.064 0.000 1.050 157 T CA 1.742 63.800 62.100 -0.070 0.000 1.163 157 T CB -0.622 68.236 68.868 -0.016 0.000 0.861 157 T HN 0.279 nan 8.240 nan 0.000 0.443 158 Q N 0.379 120.143 119.800 -0.060 0.000 2.061 158 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 158 Q C 2.737 178.715 176.000 -0.037 0.000 0.984 158 Q CA 1.096 56.924 55.803 0.042 0.000 0.846 158 Q CB -1.132 27.756 28.738 0.249 0.000 0.902 158 Q HN 0.483 nan 8.270 nan 0.000 0.421 159 V N 0.640 120.390 119.914 -0.273 0.000 2.255 159 V HA -0.238 3.882 4.120 0.000 0.000 0.247 159 V C 2.394 178.420 176.094 -0.113 0.000 1.051 159 V CA 2.051 64.195 62.300 -0.259 0.000 1.018 159 V CB -1.558 29.960 31.823 -0.509 0.000 0.641 159 V HN 0.466 nan 8.190 nan 0.000 0.445 160 G N -0.086 108.639 108.800 -0.125 0.000 2.513 160 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 160 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 160 G C 1.547 176.440 174.900 -0.013 0.000 1.160 160 G CA 1.109 46.173 45.100 -0.060 0.000 0.767 160 G HN 0.703 nan 8.290 nan 0.000 0.571 161 A N 0.324 123.151 122.820 0.011 0.000 2.235 161 A HA 0.323 4.643 4.320 0.000 0.000 0.208 161 A C 1.719 179.356 177.584 0.089 0.000 1.172 161 A CA 1.876 53.947 52.037 0.056 0.000 0.786 161 A CB -0.945 18.105 19.000 0.084 0.000 0.804 161 A HN 1.579 nan 8.150 nan 0.000 0.479 162 T N -3.222 111.375 114.554 0.071 0.000 4.039 162 T HA -0.263 4.087 4.350 0.000 0.000 0.352 162 T C 0.064 174.888 174.700 0.206 0.000 0.756 162 T CA 1.688 63.852 62.100 0.106 0.000 1.923 162 T CB -2.669 66.242 68.868 0.071 0.000 1.848 162 T HN 0.712 nan 8.240 nan 0.000 0.835 163 Q N -0.232 119.674 119.800 0.177 0.000 2.115 163 Q HA 0.664 5.004 4.340 0.000 0.000 0.249 163 Q C 0.324 176.415 176.000 0.153 0.000 0.830 163 Q CA 0.191 56.069 55.803 0.125 0.000 1.104 163 Q CB 1.400 30.204 28.738 0.110 0.000 1.207 163 Q HN 0.976 nan 8.270 nan 0.000 0.464 164 A N -0.490 122.464 122.820 0.224 0.000 2.566 164 A HA 0.890 5.210 4.320 0.000 0.000 0.290 164 A C -1.058 176.727 177.584 0.336 0.000 1.071 164 A CA -0.208 52.060 52.037 0.385 0.000 0.658 164 A CB 1.404 20.753 19.000 0.581 0.000 1.285 164 A HN 0.163 nan 8.150 nan 0.000 0.427 165 G N -0.471 108.598 108.800 0.448 0.000 2.579 165 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 165 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 165 G C -1.595 173.498 174.900 0.321 0.000 1.484 165 G CA -0.550 44.790 45.100 0.399 0.000 0.813 165 G HN 0.874 nan 8.290 nan 0.000 0.515 166 R N 0.600 121.235 120.500 0.225 0.000 2.539 166 R HA 0.579 4.919 4.340 0.000 0.000 0.295 166 R C -1.134 175.135 176.300 -0.052 0.000 1.138 166 R CA -0.715 55.357 56.100 -0.047 0.000 0.936 166 R CB 0.692 30.904 30.300 -0.146 0.000 1.182 166 R HN 0.583 nan 8.270 nan 0.000 0.459 167 F N 0.746 120.671 119.950 -0.043 0.000 2.639 167 F HA 0.771 5.298 4.527 -0.000 0.000 0.339 167 F C -0.449 175.273 175.800 -0.129 0.000 1.071 167 F CA -1.155 56.732 58.000 -0.187 0.000 0.994 167 F CB 1.277 40.006 39.000 -0.452 0.000 1.341 167 F HN 0.285 nan 8.300 nan 0.000 0.498 168 S N 0.570 116.328 115.700 0.097 0.000 2.568 168 S HA 0.834 5.304 4.470 0.000 0.000 0.302 168 S C -1.033 173.701 174.600 0.223 0.000 1.082 168 S CA -0.688 57.562 58.200 0.084 0.000 1.009 168 S CB 1.560 64.767 63.200 0.012 0.000 1.069 168 S HN 0.685 nan 8.310 nan 0.000 0.500 169 I N 1.922 122.625 120.570 0.221 0.000 2.509 169 I HA 0.553 4.723 4.170 0.000 0.000 0.293 169 I C -0.148 176.087 176.117 0.196 0.000 1.020 169 I CA -0.409 61.040 61.300 0.248 0.000 1.088 169 I CB 2.537 40.725 38.000 0.312 0.000 1.267 169 I HN 0.992 nan 8.210 nan 0.000 0.430 170 T N 1.476 116.117 114.554 0.144 0.000 2.896 170 T HA 0.448 4.798 4.350 0.000 0.000 0.297 170 T C -2.515 172.244 174.700 0.099 0.000 1.108 170 T CA -2.017 60.139 62.100 0.093 0.000 1.004 170 T CB 2.227 71.121 68.868 0.043 0.000 1.159 170 T HN 0.153 nan 8.240 nan 0.000 0.499 171 P HA 0.001 nan 4.420 nan 0.000 0.219 171 P C 1.566 178.897 177.300 0.052 0.000 1.146 171 P CA 1.346 64.489 63.100 0.071 0.000 0.808 171 P CB -0.158 31.574 31.700 0.053 0.000 0.779 172 A N -0.108 122.737 122.820 0.043 0.000 1.845 172 A HA 0.116 4.436 4.320 0.000 0.000 0.215 172 A C 1.501 179.109 177.584 0.041 0.000 1.195 172 A CA 1.698 53.755 52.037 0.034 0.000 0.616 172 A CB -1.131 17.885 19.000 0.027 0.000 0.832 172 A HN 0.220 nan 8.150 nan 0.000 0.443 173 A N -0.972 121.880 122.820 0.054 0.000 2.709 173 A HA 0.628 4.948 4.320 0.000 0.000 0.332 173 A C -2.204 175.430 177.584 0.084 0.000 1.241 173 A CA -1.115 50.959 52.037 0.062 0.000 0.782 173 A CB 0.553 19.592 19.000 0.065 0.000 1.109 173 A HN 0.138 nan 8.150 nan 0.000 0.472 174 P HA -0.037 nan 4.420 nan 0.000 0.239 174 P C 0.565 177.924 177.300 0.099 0.000 1.184 174 P CA 1.201 64.360 63.100 0.098 0.000 0.760 174 P CB 0.212 31.957 31.700 0.075 0.000 0.884 175 S N -2.164 113.586 115.700 0.084 0.000 2.806 175 S HA 0.723 5.193 4.470 0.000 0.000 0.315 175 S C -1.241 173.418 174.600 0.100 0.000 1.127 175 S CA -0.709 57.531 58.200 0.066 0.000 0.918 175 S CB 1.641 64.852 63.200 0.018 0.000 1.240 175 S HN -0.013 nan 8.310 nan 0.000 0.552 176 Y N -1.034 119.155 120.300 -0.185 0.000 2.661 176 Y HA 0.417 4.967 4.550 -0.000 0.000 0.339 176 Y C -1.736 173.980 175.900 -0.306 0.000 1.186 176 Y CA -0.457 57.462 58.100 -0.302 0.000 1.137 176 Y CB 1.302 39.389 38.460 -0.622 0.000 1.354 176 Y HN 0.817 nan 8.280 nan 0.000 0.469 177 T N 6.111 119.959 114.554 -1.176 0.000 2.977 177 T HA 0.330 4.680 4.350 0.000 0.000 0.346 177 T C -1.366 172.753 174.700 -0.968 0.000 1.140 177 T CA -0.372 61.267 62.100 -0.768 0.000 1.040 177 T CB 0.071 68.666 68.868 -0.456 0.000 1.046 177 T HN 0.514 nan 8.240 nan 0.000 0.494 178 L N 4.419 125.313 121.223 -0.549 0.000 2.361 178 L HA 0.430 4.770 4.340 0.000 0.000 0.278 178 L C -0.028 176.820 176.870 -0.036 0.000 1.113 178 L CA -0.007 54.773 54.840 -0.099 0.000 0.849 178 L CB -0.034 42.162 42.059 0.229 0.000 1.155 178 L HN 0.346 nan 8.230 nan 0.000 0.452 179 K N 6.180 126.580 120.400 -0.001 0.000 2.172 179 K HA 0.461 4.781 4.320 0.000 0.000 0.276 179 K C -0.601 176.049 176.600 0.085 0.000 1.013 179 K CA -0.233 56.066 56.287 0.020 0.000 0.913 179 K CB 1.015 33.515 32.500 -0.001 0.000 1.055 179 K HN 0.623 nan 8.250 nan 0.000 0.461 180 L N 2.973 124.255 121.223 0.099 0.000 2.839 180 L HA 0.244 4.584 4.340 0.000 0.000 0.259 180 L C 0.777 177.725 176.870 0.130 0.000 1.369 180 L CA -0.567 54.369 54.840 0.160 0.000 0.845 180 L CB 0.331 42.524 42.059 0.223 0.000 1.181 180 L HN 1.042 nan 8.230 nan 0.000 0.529 181 G N 0.880 109.706 108.800 0.043 0.000 2.594 181 G HA2 -0.369 3.591 3.960 0.000 0.000 0.297 181 G HA3 -0.369 3.591 3.960 0.000 0.000 0.297 181 G C 0.625 175.480 174.900 -0.074 0.000 1.273 181 G CA 0.637 45.716 45.100 -0.035 0.000 0.974 181 G HN 0.554 nan 8.290 nan 0.000 0.552 182 E N -0.111 119.976 120.200 -0.188 0.000 2.510 182 E HA -0.034 4.316 4.350 0.000 0.000 0.202 182 E C 1.495 178.007 176.600 -0.146 0.000 1.072 182 E CA 0.854 57.141 56.400 -0.188 0.000 0.883 182 E CB -0.141 29.416 29.700 -0.238 0.000 0.818 182 E HN 0.494 nan 8.360 nan 0.000 0.548 183 Y N -0.410 119.892 120.300 0.003 0.000 2.461 183 Y HA 0.193 4.743 4.550 0.000 0.000 0.277 183 Y C 1.561 177.456 175.900 -0.008 0.000 1.182 183 Y CA 0.285 58.383 58.100 -0.003 0.000 1.276 183 Y CB -0.038 38.420 38.460 -0.003 0.000 1.087 183 Y HN 0.076 nan 8.280 nan 0.000 0.519 184 G N 1.266 110.128 108.800 0.104 0.000 2.536 184 G HA2 -0.254 3.706 3.960 0.000 0.000 0.277 184 G HA3 -0.254 3.706 3.960 0.000 0.000 0.277 184 G C -0.193 174.739 174.900 0.053 0.000 1.155 184 G CA 0.268 45.402 45.100 0.057 0.000 0.960 184 G HN 0.446 nan 8.290 nan 0.000 0.544 185 E N -2.363 117.859 120.200 0.037 0.000 2.409 185 E HA 0.592 4.942 4.350 0.000 0.000 0.280 185 E C -1.562 175.040 176.600 0.003 0.000 1.079 185 E CA -1.033 55.376 56.400 0.014 0.000 0.840 185 E CB 1.711 31.391 29.700 -0.034 0.000 1.309 185 E HN 0.956 nan 8.360 nan 0.000 0.447 186 V N 0.854 120.765 119.914 -0.004 0.000 2.604 186 V HA 0.580 4.700 4.120 0.000 0.000 0.305 186 V C -0.733 175.329 176.094 -0.054 0.000 1.043 186 V CA -0.546 61.756 62.300 0.003 0.000 0.888 186 V CB 2.091 33.944 31.823 0.051 0.000 0.995 186 V HN 0.813 nan 8.190 nan 0.000 0.429 187 T N 3.734 118.257 114.554 -0.051 0.000 2.892 187 T HA 0.451 4.801 4.350 0.000 0.000 0.311 187 T C -0.318 174.356 174.700 -0.043 0.000 1.033 187 T CA -0.343 61.693 62.100 -0.106 0.000 0.991 187 T CB 1.233 70.037 68.868 -0.107 0.000 0.981 187 T HN 0.718 nan 8.240 nan 0.000 0.457 188 V N 0.428 120.318 119.914 -0.040 0.000 2.863 188 V HA 0.647 4.767 4.120 0.000 0.000 0.307 188 V C -0.395 175.714 176.094 0.025 0.000 1.061 188 V CA -0.415 61.910 62.300 0.042 0.000 1.024 188 V CB 1.551 33.466 31.823 0.153 0.000 1.049 188 V HN 0.705 nan 8.190 nan 0.000 0.471 189 D N 2.139 122.564 120.400 0.041 0.000 2.895 189 D HA 0.270 4.910 4.640 0.000 0.000 0.350 189 D C -0.074 176.252 176.300 0.043 0.000 1.389 189 D CA -0.123 53.894 54.000 0.028 0.000 0.812 189 D CB 0.568 41.364 40.800 -0.006 0.000 1.164 189 D HN 0.754 nan 8.370 nan 0.000 0.455 190 c N 1.300 119.944 118.600 0.074 0.000 2.550 190 c HA -0.050 4.520 4.570 0.000 0.000 0.406 190 c C 1.079 175.193 174.090 0.040 0.000 1.366 190 c CA 0.163 56.524 56.329 0.053 0.000 1.712 190 c CB -0.352 42.197 42.510 0.065 0.000 2.613 190 c HN 0.296 nan 8.230 nan 0.000 0.608 191 E N 3.596 123.805 120.200 0.014 0.000 2.121 191 E HA 0.176 4.526 4.350 0.000 0.000 0.255 191 E C -1.877 174.734 176.600 0.017 0.000 0.906 191 E CA -1.378 55.035 56.400 0.023 0.000 0.745 191 E CB 0.947 30.656 29.700 0.015 0.000 1.155 191 E HN 0.416 nan 8.360 nan 0.000 0.424 192 P HA -0.277 nan 4.420 nan 0.000 0.220 192 P C -0.060 177.307 177.300 0.112 0.000 1.146 192 P CA 1.240 64.430 63.100 0.149 0.000 0.816 192 P CB -0.145 31.690 31.700 0.225 0.000 0.764 193 R N 0.183 120.722 120.500 0.064 0.000 2.638 193 R HA 0.248 4.588 4.340 0.000 0.000 0.268 193 R C -0.057 176.274 176.300 0.050 0.000 1.006 193 R CA 0.438 56.573 56.100 0.058 0.000 1.088 193 R CB -0.197 30.127 30.300 0.040 0.000 0.950 193 R HN 0.075 nan 8.270 nan 0.000 0.419 194 S N 0.444 116.186 115.700 0.071 0.000 2.595 194 S HA 0.490 4.960 4.470 0.000 0.000 0.270 194 S C -0.635 174.021 174.600 0.094 0.000 1.145 194 S CA -0.720 57.531 58.200 0.084 0.000 0.825 194 S CB 1.122 64.368 63.200 0.078 0.000 1.107 194 S HN 0.924 nan 8.310 nan 0.000 0.461 195 G N 0.984 109.861 108.800 0.128 0.000 2.319 195 G HA2 0.757 4.717 3.960 0.000 0.000 0.308 195 G HA3 0.757 4.717 3.960 0.000 0.000 0.308 195 G C -0.089 174.857 174.900 0.078 0.000 1.117 195 G CA -0.370 44.802 45.100 0.121 0.000 0.903 195 G HN 1.900 nan 8.290 nan 0.000 0.436 196 I N -1.905 118.731 120.570 0.108 0.000 1.556 196 I HA -0.031 4.139 4.170 0.000 0.000 0.310 196 I C -1.963 174.219 176.117 0.108 0.000 3.206 196 I CA -1.194 60.167 61.300 0.102 0.000 1.060 196 I CB 0.295 38.327 38.000 0.053 0.000 2.589 196 I HN 0.292 nan 8.210 nan 0.000 0.696 197 D N 2.758 123.221 120.400 0.106 0.000 2.312 197 D HA 0.341 4.981 4.640 0.000 0.000 0.252 197 D C -0.176 176.302 176.300 0.296 0.000 1.150 197 D CA 0.144 54.283 54.000 0.233 0.000 0.870 197 D CB 1.564 42.416 40.800 0.086 0.000 1.153 197 D HN 0.549 nan 8.370 nan 0.000 0.457 198 T N 2.329 117.041 114.554 0.264 0.000 2.937 198 T HA -0.064 4.286 4.350 0.000 0.000 0.316 198 T C 1.638 176.356 174.700 0.030 0.000 1.079 198 T CA -0.431 61.715 62.100 0.078 0.000 1.131 198 T CB 0.239 69.085 68.868 -0.038 0.000 1.000 198 T HN 0.400 nan 8.240 nan 0.000 0.549 199 N N 2.316 121.013 118.700 -0.004 0.000 2.405 199 N HA -0.186 4.554 4.740 0.000 0.000 0.189 199 N C 1.760 177.180 175.510 -0.150 0.000 1.021 199 N CA 1.306 54.342 53.050 -0.022 0.000 0.891 199 N CB -0.662 37.807 38.487 -0.030 0.000 0.955 199 N HN 0.692 nan 8.380 nan 0.000 0.443 200 A N -0.421 122.210 122.820 -0.316 0.000 2.054 200 A HA -0.203 4.117 4.320 0.000 0.000 0.223 200 A C 0.177 177.423 177.584 -0.563 0.000 1.169 200 A CA 1.031 52.774 52.037 -0.490 0.000 0.655 200 A CB -1.059 17.580 19.000 -0.601 0.000 0.812 200 A HN 0.448 nan 8.150 nan 0.000 0.462 201 Y N -2.293 117.953 120.300 -0.090 0.000 2.309 201 Y HA 0.464 5.014 4.550 -0.000 0.000 0.327 201 Y C 0.473 176.319 175.900 -0.090 0.000 1.172 201 Y CA -0.878 57.171 58.100 -0.086 0.000 1.280 201 Y CB 0.115 38.514 38.460 -0.100 0.000 1.234 201 Y HN 0.215 nan 8.280 nan 0.000 0.512 202 Y N 0.403 120.747 120.300 0.074 0.000 2.289 202 Y HA 0.391 4.941 4.550 0.000 0.000 0.332 202 Y C 0.003 175.828 175.900 -0.124 0.000 1.324 202 Y CA -1.418 56.641 58.100 -0.069 0.000 1.478 202 Y CB 0.831 39.165 38.460 -0.209 0.000 1.378 202 Y HN 0.220 nan 8.280 nan 0.000 0.558 203 V N 3.840 123.773 119.914 0.032 0.000 2.259 203 V HA 0.163 4.283 4.120 0.000 0.000 0.267 203 V C -0.187 175.750 176.094 -0.261 0.000 1.051 203 V CA -0.680 61.547 62.300 -0.121 0.000 0.830 203 V CB 0.111 31.852 31.823 -0.137 0.000 1.080 203 V HN 0.594 nan 8.190 nan 0.000 0.467 204 M N 4.466 123.956 119.600 -0.184 0.000 2.188 204 M HA 0.354 4.834 4.480 0.000 0.000 0.354 204 M C 0.113 176.366 176.300 -0.079 0.000 1.342 204 M CA 0.945 56.170 55.300 -0.125 0.000 1.117 204 M CB 0.698 33.328 32.600 0.051 0.000 1.670 204 M HN 0.571 nan 8.290 nan 0.000 0.466 205 T N 4.960 119.472 114.554 -0.070 0.000 2.786 205 T HA 0.658 5.008 4.350 0.000 0.000 0.283 205 T C -1.148 173.602 174.700 0.084 0.000 0.992 205 T CA -0.611 61.452 62.100 -0.061 0.000 0.954 205 T CB 0.888 69.660 68.868 -0.159 0.000 0.934 205 T HN 0.439 nan 8.240 nan 0.000 0.440 206 V N 3.459 123.453 119.914 0.132 0.000 2.385 206 V HA 0.602 4.722 4.120 0.000 0.000 0.277 206 V C 1.117 177.286 176.094 0.124 0.000 1.012 206 V CA 0.030 62.419 62.300 0.148 0.000 0.832 206 V CB 0.480 32.412 31.823 0.182 0.000 1.028 206 V HN 1.183 nan 8.190 nan 0.000 0.436 207 G N 5.351 114.211 108.800 0.100 0.000 4.230 207 G HA2 -0.383 3.577 3.960 0.000 0.000 0.340 207 G HA3 -0.383 3.577 3.960 0.000 0.000 0.340 207 G C 0.934 175.886 174.900 0.088 0.000 1.315 207 G CA 1.470 46.621 45.100 0.085 0.000 1.033 207 G HN 0.624 nan 8.290 nan 0.000 0.741 208 T N 0.850 115.455 114.554 0.085 0.000 3.058 208 T HA 0.232 4.582 4.350 0.000 0.000 0.247 208 T C 0.797 175.528 174.700 0.052 0.000 0.987 208 T CA 0.897 63.039 62.100 0.070 0.000 1.062 208 T CB 0.326 69.225 68.868 0.052 0.000 1.048 208 T HN 0.427 nan 8.240 nan 0.000 0.468 209 K N 3.335 123.773 120.400 0.064 0.000 2.278 209 K HA 0.343 4.663 4.320 0.000 0.000 0.289 209 K C -0.311 176.218 176.600 -0.118 0.000 1.080 209 K CA 0.031 56.301 56.287 -0.029 0.000 0.934 209 K CB 0.432 33.033 32.500 0.169 0.000 1.093 209 K HN 0.094 nan 8.250 nan 0.000 0.459 210 T N 2.829 117.219 114.554 -0.273 0.000 2.899 210 T HA 0.410 4.760 4.350 0.000 0.000 0.295 210 T C -0.252 174.069 174.700 -0.632 0.000 1.033 210 T CA 0.033 61.980 62.100 -0.255 0.000 1.084 210 T CB 0.241 69.016 68.868 -0.155 0.000 0.979 210 T HN 0.226 nan 8.240 nan 0.000 0.532 211 F N 0.326 120.215 119.950 -0.102 0.000 2.685 211 F HA 0.588 5.115 4.527 0.000 0.000 0.315 211 F C -0.870 174.856 175.800 -0.123 0.000 1.126 211 F CA -1.174 56.762 58.000 -0.107 0.000 0.950 211 F CB 1.443 40.378 39.000 -0.110 0.000 1.360 211 F HN 0.258 nan 8.300 nan 0.000 0.469 212 L N 3.073 124.346 121.223 0.084 0.000 2.318 212 L HA 0.725 5.065 4.340 0.000 0.000 0.277 212 L C -0.785 176.064 176.870 -0.034 0.000 1.008 212 L CA -0.595 54.240 54.840 -0.008 0.000 0.846 212 L CB 1.002 43.015 42.059 -0.076 0.000 1.220 212 L HN 0.430 nan 8.230 nan 0.000 0.423 213 V N 0.696 120.626 119.914 0.027 0.000 2.975 213 V HA 0.572 4.692 4.120 0.000 0.000 0.318 213 V C 0.153 176.366 176.094 0.199 0.000 1.077 213 V CA -0.852 61.485 62.300 0.062 0.000 1.000 213 V CB 1.454 33.402 31.823 0.208 0.000 1.066 213 V HN 0.577 nan 8.190 nan 0.000 0.452 214 H N 2.812 122.067 119.070 0.309 0.000 2.848 214 H HA 0.293 4.849 4.556 0.000 0.000 0.317 214 H C 1.295 176.848 175.328 0.374 0.000 1.046 214 H CA 0.130 56.378 56.048 0.333 0.000 1.470 214 H CB 1.061 30.996 29.762 0.289 0.000 1.483 214 H HN 0.653 nan 8.280 nan 0.000 0.548 215 R N 3.043 123.740 120.500 0.327 0.000 2.189 215 R HA -0.254 4.086 4.340 0.000 0.000 0.252 215 R C 1.534 178.134 176.300 0.501 0.000 1.134 215 R CA 1.912 58.187 56.100 0.292 0.000 0.954 215 R CB -0.239 30.003 30.300 -0.096 0.000 0.890 215 R HN 0.650 nan 8.270 nan 0.000 0.443 216 E N -0.796 119.598 120.200 0.324 0.000 2.016 216 E HA -0.169 4.181 4.350 0.000 0.000 0.190 216 E C 1.591 178.346 176.600 0.258 0.000 0.985 216 E CA 1.062 57.602 56.400 0.232 0.000 0.802 216 E CB -0.650 29.124 29.700 0.124 0.000 0.762 216 E HN 0.423 nan 8.360 nan 0.000 0.448 217 W N 0.745 122.158 121.300 0.188 0.000 2.292 217 W HA -0.320 4.340 4.660 -0.000 0.000 0.304 217 W C 1.883 178.501 176.519 0.165 0.000 1.228 217 W CA 1.982 59.417 57.345 0.151 0.000 1.241 217 W CB -0.402 29.171 29.460 0.189 0.000 1.142 217 W HN 0.131 nan 8.180 nan 0.000 0.520 218 F N 0.554 120.690 119.950 0.310 0.000 2.016 218 F HA -0.175 4.352 4.527 -0.000 0.000 0.290 218 F C 2.537 178.360 175.800 0.038 0.000 1.166 218 F CA 2.424 60.526 58.000 0.170 0.000 1.156 218 F CB -1.414 37.823 39.000 0.395 0.000 0.995 218 F HN -0.094 nan 8.300 nan 0.000 0.477 219 M N 0.995 120.588 119.600 -0.012 0.000 2.108 219 M HA -0.251 4.229 4.480 0.000 0.000 0.257 219 M C 0.043 176.198 176.300 -0.243 0.000 1.071 219 M CA 1.866 57.043 55.300 -0.204 0.000 1.093 219 M CB -0.978 31.677 32.600 0.091 0.000 1.345 219 M HN 0.189 nan 8.290 nan 0.000 0.403 220 D N 0.479 120.775 120.400 -0.174 0.000 2.896 220 D HA 0.389 5.029 4.640 0.000 0.000 0.240 220 D C -0.738 175.360 176.300 -0.336 0.000 1.193 220 D CA 0.012 53.888 54.000 -0.206 0.000 0.983 220 D CB -0.027 40.704 40.800 -0.115 0.000 1.074 220 D HN 0.139 nan 8.370 nan 0.000 0.496 221 L N 0.330 121.277 121.223 -0.460 0.000 2.257 221 L HA 0.552 4.892 4.340 0.000 0.000 0.257 221 L C -1.044 175.565 176.870 -0.436 0.000 1.033 221 L CA -0.753 53.715 54.840 -0.620 0.000 0.835 221 L CB 2.011 43.443 42.059 -1.045 0.000 1.398 221 L HN -0.112 nan 8.230 nan 0.000 0.429 222 N N 2.476 120.959 118.700 -0.360 0.000 2.621 222 N HA 0.644 5.384 4.740 0.000 0.000 0.237 222 N C -1.871 173.564 175.510 -0.125 0.000 0.997 222 N CA -0.038 52.911 53.050 -0.168 0.000 0.918 222 N CB 0.051 38.477 38.487 -0.103 0.000 1.122 222 N HN 0.553 nan 8.380 nan 0.000 0.510 223 L N 2.388 123.620 121.223 0.015 0.000 2.724 223 L HA 0.418 4.758 4.340 0.000 0.000 0.258 223 L C -2.528 174.613 176.870 0.452 0.000 0.967 223 L CA -1.659 53.274 54.840 0.154 0.000 0.891 223 L CB 2.613 44.712 42.059 0.066 0.000 1.456 223 L HN 0.237 nan 8.230 nan 0.000 0.416 224 P HA 0.032 nan 4.420 nan 0.000 0.270 224 P C -1.431 176.100 177.300 0.383 0.000 1.221 224 P CA 0.153 63.383 63.100 0.217 0.000 0.788 224 P CB 0.319 32.103 31.700 0.139 0.000 0.904 225 W N -1.989 119.319 121.300 0.014 0.000 3.059 225 W HA 0.596 5.256 4.660 0.000 0.000 0.329 225 W C -1.966 174.518 176.519 -0.058 0.000 1.246 225 W CA -0.892 56.370 57.345 -0.137 0.000 1.190 225 W CB 0.248 29.438 29.460 -0.451 0.000 1.423 225 W HN 0.246 nan 8.180 nan 0.000 0.571 226 S N 0.668 116.466 115.700 0.164 0.000 2.562 226 S HA 0.328 4.798 4.470 0.000 0.000 0.274 226 S C 0.376 175.079 174.600 0.173 0.000 1.160 226 S CA -0.158 58.105 58.200 0.104 0.000 0.933 226 S CB 1.860 65.083 63.200 0.039 0.000 1.100 226 S HN 0.611 nan 8.310 nan 0.000 0.468 227 S N 2.596 118.412 115.700 0.194 0.000 2.363 227 S HA 0.238 4.708 4.470 0.000 0.000 0.184 227 S C 1.346 176.002 174.600 0.093 0.000 1.256 227 S CA 0.547 58.833 58.200 0.144 0.000 1.818 227 S CB -0.667 62.618 63.200 0.141 0.000 0.781 227 S HN 1.167 nan 8.310 nan 0.000 0.371 228 A N 0.786 123.655 122.820 0.080 0.000 2.503 228 A HA 0.673 4.993 4.320 0.000 0.000 0.263 228 A C 0.743 178.361 177.584 0.057 0.000 1.258 228 A CA 0.036 52.111 52.037 0.064 0.000 0.936 228 A CB -0.498 18.535 19.000 0.056 0.000 1.070 228 A HN 0.795 nan 8.150 nan 0.000 0.522 229 G N -1.134 107.703 108.800 0.061 0.000 2.537 229 G HA2 0.421 4.381 3.960 0.000 0.000 0.323 229 G HA3 0.421 4.381 3.960 0.000 0.000 0.323 229 G C 0.782 175.704 174.900 0.036 0.000 1.207 229 G CA 0.428 45.557 45.100 0.049 0.000 0.976 229 G HN 0.483 nan 8.290 nan 0.000 0.487 230 S N -1.232 114.480 115.700 0.020 0.000 2.607 230 S HA 0.023 4.493 4.470 0.000 0.000 0.224 230 S C 1.130 175.719 174.600 -0.018 0.000 0.969 230 S CA 0.632 58.836 58.200 0.006 0.000 0.927 230 S CB -0.575 62.624 63.200 -0.002 0.000 0.772 230 S HN 0.883 nan 8.310 nan 0.000 0.533 231 T N 1.440 115.983 114.554 -0.018 0.000 2.817 231 T HA 0.604 4.954 4.350 0.000 0.000 0.293 231 T C -0.101 174.538 174.700 -0.103 0.000 0.964 231 T CA -0.691 61.364 62.100 -0.076 0.000 1.085 231 T CB 1.195 70.048 68.868 -0.024 0.000 0.921 231 T HN 0.446 nan 8.240 nan 0.000 0.502 232 V N 0.738 120.507 119.914 -0.241 0.000 2.581 232 V HA 0.832 4.952 4.120 0.000 0.000 0.303 232 V C -1.065 174.679 176.094 -0.583 0.000 1.041 232 V CA -1.441 60.678 62.300 -0.302 0.000 0.907 232 V CB 0.892 32.597 31.823 -0.196 0.000 0.994 232 V HN 0.973 nan 8.190 nan 0.000 0.442 233 W N 2.186 123.036 121.300 -0.751 0.000 2.820 233 W HA 0.814 5.474 4.660 0.000 0.000 0.350 233 W C 0.777 176.812 176.519 -0.807 0.000 1.116 233 W CA -0.825 56.047 57.345 -0.788 0.000 1.146 233 W CB 1.166 30.060 29.460 -0.945 0.000 1.433 233 W HN 0.626 nan 8.180 nan 0.000 0.561 234 R N 0.669 121.042 120.500 -0.212 0.000 3.875 234 R HA -0.224 4.116 4.340 0.000 0.000 0.321 234 R C 0.379 176.550 176.300 -0.215 0.000 1.196 234 R CA 0.726 56.765 56.100 -0.102 0.000 0.868 234 R CB -2.294 28.093 30.300 0.144 0.000 1.333 234 R HN 0.612 nan 8.270 nan 0.000 0.522 235 N N 1.166 119.578 118.700 -0.479 0.000 2.666 235 N HA -0.092 4.648 4.740 0.000 0.000 0.194 235 N C 1.251 176.514 175.510 -0.413 0.000 1.220 235 N CA 0.286 52.843 53.050 -0.822 0.000 0.928 235 N CB -0.014 37.363 38.487 -1.851 0.000 0.997 235 N HN 0.217 nan 8.380 nan 0.000 0.447 236 R N 1.048 121.431 120.500 -0.194 0.000 2.316 236 R HA -0.093 4.247 4.340 0.000 0.000 0.232 236 R C 0.693 176.997 176.300 0.007 0.000 1.137 236 R CA 0.568 56.629 56.100 -0.065 0.000 1.012 236 R CB -0.294 29.990 30.300 -0.027 0.000 0.859 236 R HN 0.275 nan 8.270 nan 0.000 0.474 237 E N -0.166 120.045 120.200 0.019 0.000 2.505 237 E HA -0.053 4.297 4.350 0.000 0.000 0.197 237 E C 0.895 177.570 176.600 0.125 0.000 1.111 237 E CA 0.460 56.899 56.400 0.065 0.000 0.887 237 E CB -0.384 29.349 29.700 0.056 0.000 0.913 237 E HN 0.087 nan 8.360 nan 0.000 0.517 238 T N 0.049 114.711 114.554 0.179 0.000 3.312 238 T HA 0.186 4.536 4.350 0.000 0.000 0.251 238 T C 0.777 175.555 174.700 0.130 0.000 1.012 238 T CA -0.205 62.031 62.100 0.227 0.000 0.925 238 T CB -0.507 68.581 68.868 0.367 0.000 1.049 238 T HN 0.047 nan 8.240 nan 0.000 0.583 239 L N 0.875 122.160 121.223 0.104 0.000 2.332 239 L HA 0.212 4.552 4.340 0.000 0.000 0.219 239 L C 1.320 178.248 176.870 0.096 0.000 1.199 239 L CA 0.089 54.998 54.840 0.114 0.000 0.830 239 L CB -0.056 42.069 42.059 0.109 0.000 1.192 239 L HN 0.432 nan 8.230 nan 0.000 0.571 240 M N -0.268 119.407 119.600 0.125 0.000 2.253 240 M HA -0.231 4.249 4.480 0.000 0.000 0.195 240 M C 0.781 177.049 176.300 -0.054 0.000 0.512 240 M CA 1.047 56.339 55.300 -0.013 0.000 0.442 240 M CB -1.139 31.437 32.600 -0.039 0.000 1.189 240 M HN 0.761 nan 8.290 nan 0.000 0.923 241 E N 0.651 120.878 120.200 0.045 0.000 2.256 241 E HA 0.028 4.378 4.350 0.000 0.000 0.198 241 E C 0.790 177.393 176.600 0.005 0.000 0.908 241 E CA 0.149 56.572 56.400 0.038 0.000 0.915 241 E CB -0.227 29.538 29.700 0.109 0.000 0.890 241 E HN 0.691 nan 8.360 nan 0.000 0.484 242 F N 3.723 123.665 119.950 -0.012 0.000 2.546 242 F HA 0.120 4.647 4.527 -0.000 0.000 0.379 242 F C 1.129 176.919 175.800 -0.017 0.000 1.179 242 F CA 0.105 58.094 58.000 -0.018 0.000 1.337 242 F CB -0.410 38.583 39.000 -0.012 0.000 1.764 242 F HN 0.093 nan 8.300 nan 0.000 0.673 243 E N 0.008 120.110 120.200 -0.164 0.000 2.510 243 E HA -0.220 4.130 4.350 0.000 0.000 0.202 243 E C -0.121 176.451 176.600 -0.046 0.000 1.072 243 E CA 0.595 56.896 56.400 -0.166 0.000 0.883 243 E CB -0.327 29.309 29.700 -0.108 0.000 0.818 243 E HN 0.633 nan 8.360 nan 0.000 0.548 244 E N 0.970 121.194 120.200 0.040 0.000 2.302 244 E HA -0.116 4.234 4.350 0.000 0.000 0.186 244 E C -2.135 174.478 176.600 0.020 0.000 1.444 244 E CA 0.674 57.122 56.400 0.079 0.000 0.671 244 E CB -0.922 28.849 29.700 0.118 0.000 1.122 244 E HN 0.459 nan 8.360 nan 0.000 0.366 245 P HA 0.146 nan 4.420 nan 0.000 0.312 245 P C 0.030 177.280 177.300 -0.084 0.000 1.307 245 P CA 0.082 63.095 63.100 -0.146 0.000 0.738 245 P CB 0.370 31.858 31.700 -0.353 0.000 1.422 246 H N -3.926 115.153 119.070 0.015 0.000 2.651 246 H HA 0.713 5.269 4.556 0.000 0.000 0.353 246 H C 0.748 176.081 175.328 0.009 0.000 1.178 246 H CA -0.985 55.072 56.048 0.015 0.000 1.224 246 H CB 0.395 30.165 29.762 0.013 0.000 1.702 246 H HN 0.306 nan 8.280 nan 0.000 0.550 247 A N 0.971 123.860 122.820 0.116 0.000 2.125 247 A HA -0.155 4.165 4.320 0.000 0.000 0.219 247 A C 1.708 179.341 177.584 0.082 0.000 1.156 247 A CA 1.871 53.941 52.037 0.056 0.000 0.671 247 A CB -1.358 17.673 19.000 0.052 0.000 0.794 247 A HN 0.831 nan 8.150 nan 0.000 0.459 248 T N -0.871 113.841 114.554 0.264 0.000 2.732 248 T HA 0.038 4.388 4.350 0.000 0.000 0.261 248 T C 0.933 175.725 174.700 0.152 0.000 1.040 248 T CA 1.440 63.694 62.100 0.257 0.000 1.145 248 T CB -0.022 69.030 68.868 0.307 0.000 0.866 248 T HN 0.548 nan 8.240 nan 0.000 0.427 249 K N 1.196 121.628 120.400 0.054 0.000 2.565 249 K HA 0.296 4.616 4.320 0.000 0.000 0.251 249 K C -1.955 174.438 176.600 -0.345 0.000 0.956 249 K CA -0.455 55.788 56.287 -0.074 0.000 0.809 249 K CB 1.937 34.513 32.500 0.125 0.000 1.267 249 K HN 0.037 nan 8.250 nan 0.000 0.438 250 Q N 2.994 122.677 119.800 -0.195 0.000 2.400 250 Q HA 0.177 4.517 4.340 0.000 0.000 0.255 250 Q C -0.856 175.093 176.000 -0.086 0.000 1.008 250 Q CA -0.331 55.370 55.803 -0.169 0.000 0.841 250 Q CB 1.452 30.125 28.738 -0.108 0.000 1.220 250 Q HN 0.613 nan 8.270 nan 0.000 0.474 251 S N 3.029 118.684 115.700 -0.076 0.000 2.673 251 S HA 0.018 4.488 4.470 0.000 0.000 0.308 251 S C -0.151 174.432 174.600 -0.029 0.000 1.246 251 S CA -0.177 58.000 58.200 -0.039 0.000 1.077 251 S CB 0.069 63.245 63.200 -0.039 0.000 0.814 251 S HN 0.534 nan 8.310 nan 0.000 0.503 252 V N 8.398 128.306 119.914 -0.010 0.000 2.205 252 V HA 0.285 4.405 4.120 0.000 0.000 0.263 252 V C 0.239 176.337 176.094 0.007 0.000 1.138 252 V CA -0.486 61.820 62.300 0.009 0.000 1.059 252 V CB -0.209 31.631 31.823 0.028 0.000 1.232 252 V HN 0.805 nan 8.190 nan 0.000 0.469 253 I N 2.978 123.543 120.570 -0.007 0.000 2.668 253 I HA 0.171 4.341 4.170 0.000 0.000 0.285 253 I C 1.199 177.315 176.117 -0.001 0.000 1.168 253 I CA 0.360 61.654 61.300 -0.010 0.000 1.424 253 I CB 0.710 38.695 38.000 -0.025 0.000 1.377 253 I HN 0.525 nan 8.210 nan 0.000 0.560 254 A N 7.430 130.246 122.820 -0.005 0.000 2.454 254 A HA 0.242 4.562 4.320 0.000 0.000 0.260 254 A C -0.247 177.332 177.584 -0.009 0.000 1.106 254 A CA -0.484 51.547 52.037 -0.011 0.000 0.780 254 A CB 0.210 19.195 19.000 -0.026 0.000 1.044 254 A HN 0.620 nan 8.150 nan 0.000 0.498 255 L N 3.552 124.771 121.223 -0.006 0.000 2.513 255 L HA 0.378 4.718 4.340 0.000 0.000 0.272 255 L C 1.118 177.975 176.870 -0.023 0.000 1.187 255 L CA 0.723 55.556 54.840 -0.011 0.000 0.895 255 L CB 0.080 42.133 42.059 -0.010 0.000 1.147 255 L HN 0.790 nan 8.230 nan 0.000 0.483 256 G N 3.944 112.742 108.800 -0.005 0.000 2.178 256 G HA2 0.065 4.025 3.960 0.000 0.000 0.244 256 G HA3 0.065 4.025 3.960 0.000 0.000 0.244 256 G C -0.013 174.901 174.900 0.023 0.000 1.213 256 G CA -0.311 44.798 45.100 0.015 0.000 0.912 256 G HN 0.766 nan 8.290 nan 0.000 0.474 257 S N 2.419 118.163 115.700 0.074 0.000 2.400 257 S HA 0.207 4.677 4.470 0.000 0.000 0.295 257 S C 0.361 175.193 174.600 0.388 0.000 1.113 257 S CA -0.434 57.894 58.200 0.214 0.000 1.064 257 S CB 0.877 64.293 63.200 0.361 0.000 0.990 257 S HN 0.727 nan 8.310 nan 0.000 0.502 258 Q N 3.131 123.196 119.800 0.442 0.000 2.506 258 Q HA 0.302 4.642 4.340 0.000 0.000 0.242 258 Q C -0.076 176.091 176.000 0.279 0.000 1.060 258 Q CA -0.641 55.331 55.803 0.283 0.000 0.826 258 Q CB 0.541 29.378 28.738 0.165 0.000 1.169 258 Q HN 0.379 nan 8.270 nan 0.000 0.521 259 E N 2.256 122.497 120.200 0.068 0.000 2.492 259 E HA -0.123 4.227 4.350 0.000 0.000 0.204 259 E C 1.412 178.028 176.600 0.027 0.000 1.073 259 E CA 1.077 57.403 56.400 -0.123 0.000 0.887 259 E CB -0.180 29.426 29.700 -0.158 0.000 0.813 259 E HN 0.853 nan 8.360 nan 0.000 0.562 260 G N 1.481 110.323 108.800 0.071 0.000 2.418 260 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 260 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 260 G C 1.755 176.737 174.900 0.136 0.000 1.158 260 G CA 1.046 46.196 45.100 0.083 0.000 0.771 260 G HN 0.411 nan 8.290 nan 0.000 0.545 261 A N 0.473 123.388 122.820 0.158 0.000 1.927 261 A HA -0.067 4.253 4.320 0.000 0.000 0.220 261 A C 2.419 180.130 177.584 0.211 0.000 1.185 261 A CA 1.662 53.804 52.037 0.176 0.000 0.639 261 A CB -0.383 18.735 19.000 0.196 0.000 0.820 261 A HN 0.396 nan 8.150 nan 0.000 0.451 262 L N -2.639 118.695 121.223 0.185 0.000 2.004 262 L HA -0.086 4.254 4.340 0.000 0.000 0.205 262 L C 2.650 179.577 176.870 0.096 0.000 1.089 262 L CA 1.231 56.183 54.840 0.188 0.000 0.756 262 L CB -1.026 41.090 42.059 0.095 0.000 0.900 262 L HN 0.552 nan 8.230 nan 0.000 0.440 263 H N 0.710 119.759 119.070 -0.035 0.000 2.297 263 H HA -0.269 4.287 4.556 -0.000 0.000 0.289 263 H C 2.233 177.512 175.328 -0.082 0.000 1.105 263 H CA 2.332 58.331 56.048 -0.083 0.000 1.219 263 H CB 0.009 29.743 29.762 -0.047 0.000 1.351 263 H HN 0.319 nan 8.280 nan 0.000 0.481 264 Q N 0.174 120.080 119.800 0.177 0.000 2.197 264 Q HA -0.115 4.225 4.340 0.000 0.000 0.211 264 Q C 1.701 177.689 176.000 -0.019 0.000 0.993 264 Q CA 1.419 57.289 55.803 0.111 0.000 0.883 264 Q CB -0.644 28.166 28.738 0.121 0.000 0.916 264 Q HN 0.560 nan 8.270 nan 0.000 0.418 265 A N 0.194 122.976 122.820 -0.065 0.000 2.929 265 A HA 0.198 4.518 4.320 0.000 0.000 0.279 265 A C 1.385 178.685 177.584 -0.474 0.000 1.418 265 A CA -0.206 51.675 52.037 -0.260 0.000 1.035 265 A CB -0.365 18.454 19.000 -0.301 0.000 1.047 265 A HN 0.215 nan 8.150 nan 0.000 0.609 266 L N 0.284 121.253 121.223 -0.423 0.000 1.971 266 L HA 0.057 4.397 4.340 0.000 0.000 0.208 266 L C 2.670 179.288 176.870 -0.421 0.000 1.083 266 L CA 2.423 56.922 54.840 -0.569 0.000 0.753 266 L CB -0.914 40.783 42.059 -0.603 0.000 0.893 266 L HN 0.403 nan 8.230 nan 0.000 0.436 267 A N -0.275 122.384 122.820 -0.268 0.000 1.940 267 A HA -0.270 4.050 4.320 0.000 0.000 0.221 267 A C 2.306 179.787 177.584 -0.170 0.000 1.190 267 A CA 2.246 54.185 52.037 -0.165 0.000 0.647 267 A CB -1.890 17.045 19.000 -0.109 0.000 0.821 267 A HN 0.645 nan 8.150 nan 0.000 0.457 268 G N -0.298 108.369 108.800 -0.222 0.000 2.631 268 G HA2 0.055 4.015 3.960 0.000 0.000 0.219 268 G HA3 0.055 4.015 3.960 0.000 0.000 0.219 268 G C 0.925 175.696 174.900 -0.215 0.000 1.214 268 G CA 1.442 46.416 45.100 -0.210 0.000 0.785 268 G HN 1.268 nan 8.290 nan 0.000 0.596 269 A N 0.341 122.982 122.820 -0.298 0.000 2.363 269 A HA 0.549 4.869 4.320 0.000 0.000 0.270 269 A C 0.274 177.811 177.584 -0.077 0.000 1.121 269 A CA -0.584 51.318 52.037 -0.226 0.000 0.800 269 A CB 0.379 19.231 19.000 -0.247 0.000 1.052 269 A HN 0.231 nan 8.150 nan 0.000 0.493 270 I N 3.998 124.523 120.570 -0.075 0.000 2.588 270 I HA 0.184 4.354 4.170 0.000 0.000 0.283 270 I C -1.859 174.315 176.117 0.095 0.000 1.119 270 I CA -1.844 59.446 61.300 -0.016 0.000 1.419 270 I CB 0.424 38.360 38.000 -0.108 0.000 1.394 270 I HN 0.455 nan 8.210 nan 0.000 0.562 271 P HA 0.387 nan 4.420 nan 0.000 0.282 271 P C -0.995 176.163 177.300 -0.237 0.000 1.249 271 P CA -0.257 62.709 63.100 -0.223 0.000 0.806 271 P CB 1.894 33.470 31.700 -0.206 0.000 0.984 272 V N 1.164 120.882 119.914 -0.327 0.000 2.891 272 V HA 0.235 4.355 4.120 0.000 0.000 0.304 272 V C -0.009 176.001 176.094 -0.139 0.000 1.171 272 V CA -0.844 61.352 62.300 -0.173 0.000 0.943 272 V CB 1.954 33.715 31.823 -0.102 0.000 1.037 272 V HN 0.589 nan 8.190 nan 0.000 0.427 273 E N 2.975 123.131 120.200 -0.075 0.000 2.344 273 E HA 0.419 4.769 4.350 0.000 0.000 0.270 273 E C -1.593 175.051 176.600 0.073 0.000 1.021 273 E CA -0.196 56.187 56.400 -0.028 0.000 0.887 273 E CB 0.784 30.460 29.700 -0.040 0.000 0.997 273 E HN 0.546 nan 8.360 nan 0.000 0.429 274 F N 4.150 124.045 119.950 -0.092 0.000 2.585 274 F HA 0.320 4.847 4.527 0.000 0.000 0.319 274 F C -1.003 174.768 175.800 -0.049 0.000 1.165 274 F CA -0.607 57.353 58.000 -0.066 0.000 0.949 274 F CB 1.286 40.247 39.000 -0.065 0.000 1.218 274 F HN 0.396 nan 8.300 nan 0.000 0.453 275 S N 3.542 118.846 115.700 -0.660 0.000 2.578 275 S HA 0.295 4.765 4.470 0.000 0.000 0.283 275 S C 1.107 175.111 174.600 -0.995 0.000 1.195 275 S CA 0.053 57.907 58.200 -0.576 0.000 1.050 275 S CB 1.572 64.578 63.200 -0.323 0.000 1.012 275 S HN 1.009 nan 8.310 nan 0.000 0.511 276 S N 2.231 117.586 115.700 -0.575 0.000 2.509 276 S HA -0.283 4.187 4.470 0.000 0.000 0.285 276 S C 1.155 175.499 174.600 -0.427 0.000 1.185 276 S CA 2.354 60.317 58.200 -0.395 0.000 1.152 276 S CB -0.781 62.323 63.200 -0.160 0.000 1.088 276 S HN 0.865 nan 8.310 nan 0.000 0.446 277 N N -0.149 118.320 118.700 -0.385 0.000 2.171 277 N HA 0.181 4.921 4.740 0.000 0.000 0.212 277 N C -0.706 174.691 175.510 -0.188 0.000 1.184 277 N CA 0.221 53.152 53.050 -0.197 0.000 0.888 277 N CB 1.312 39.740 38.487 -0.099 0.000 1.038 277 N HN 0.370 nan 8.380 nan 0.000 0.517 278 T N 0.146 114.482 114.554 -0.364 0.000 2.900 278 T HA 0.501 4.851 4.350 0.000 0.000 0.295 278 T C -0.295 174.363 174.700 -0.070 0.000 1.044 278 T CA -0.503 61.493 62.100 -0.174 0.000 0.995 278 T CB 3.007 71.783 68.868 -0.154 0.000 1.072 278 T HN -0.319 nan 8.240 nan 0.000 0.473 279 V N 2.812 122.769 119.914 0.072 0.000 2.385 279 V HA 0.315 4.435 4.120 0.000 0.000 0.277 279 V C -0.127 175.993 176.094 0.043 0.000 1.012 279 V CA -0.978 61.410 62.300 0.147 0.000 0.832 279 V CB 1.105 33.043 31.823 0.192 0.000 1.028 279 V HN 0.744 nan 8.190 nan 0.000 0.436 280 K N 5.097 125.506 120.400 0.014 0.000 2.378 280 K HA 0.415 4.735 4.320 0.000 0.000 0.288 280 K C -0.521 176.072 176.600 -0.012 0.000 1.057 280 K CA -0.061 56.219 56.287 -0.012 0.000 0.971 280 K CB 0.664 33.149 32.500 -0.025 0.000 0.975 280 K HN 0.535 nan 8.250 nan 0.000 0.475 281 L N 2.626 123.841 121.223 -0.013 0.000 2.305 281 L HA 0.077 4.417 4.340 0.000 0.000 0.281 281 L C 1.645 178.491 176.870 -0.041 0.000 1.085 281 L CA -0.184 54.640 54.840 -0.027 0.000 0.813 281 L CB 1.229 43.280 42.059 -0.013 0.000 1.157 281 L HN 0.705 nan 8.230 nan 0.000 0.436 282 T N 0.163 114.668 114.554 -0.082 0.000 3.057 282 T HA 0.047 4.397 4.350 0.000 0.000 0.254 282 T C 0.885 175.452 174.700 -0.222 0.000 1.094 282 T CA 0.052 62.097 62.100 -0.092 0.000 1.088 282 T CB 0.158 68.989 68.868 -0.063 0.000 0.934 282 T HN 0.506 nan 8.240 nan 0.000 0.497 283 S N 1.066 116.722 115.700 -0.073 0.000 2.528 283 S HA 0.609 5.079 4.470 0.000 0.000 0.277 283 S C 0.328 174.834 174.600 -0.158 0.000 1.297 283 S CA -0.060 58.061 58.200 -0.131 0.000 1.052 283 S CB 0.822 63.949 63.200 -0.122 0.000 0.917 283 S HN 0.828 nan 8.310 nan 0.000 0.492 284 G N 2.583 111.178 108.800 -0.341 0.000 2.358 284 G HA2 0.417 4.377 3.960 0.000 0.000 0.301 284 G HA3 0.417 4.377 3.960 0.000 0.000 0.301 284 G C -1.948 172.615 174.900 -0.562 0.000 1.539 284 G CA -0.844 44.061 45.100 -0.325 0.000 0.893 284 G HN 0.616 nan 8.290 nan 0.000 0.636 285 H N -1.036 118.025 119.070 -0.015 0.000 2.943 285 H HA 0.837 5.393 4.556 0.000 0.000 0.323 285 H C -1.301 173.919 175.328 -0.181 0.000 1.296 285 H CA -0.749 55.252 56.048 -0.079 0.000 1.155 285 H CB 2.119 31.852 29.762 -0.048 0.000 1.882 285 H HN 0.845 nan 8.280 nan 0.000 0.553 286 L N 1.295 122.492 121.223 -0.044 0.000 2.580 286 L HA 0.291 4.631 4.340 0.000 0.000 0.266 286 L C -1.171 175.654 176.870 -0.075 0.000 0.955 286 L CA -0.577 54.163 54.840 -0.168 0.000 0.886 286 L CB 1.463 43.291 42.059 -0.385 0.000 1.263 286 L HN 0.317 nan 8.230 nan 0.000 0.406 287 K N 4.313 124.687 120.400 -0.044 0.000 2.285 287 K HA 0.534 4.854 4.320 0.000 0.000 0.286 287 K C -1.251 175.346 176.600 -0.004 0.000 1.072 287 K CA -0.076 56.202 56.287 -0.015 0.000 0.913 287 K CB 0.293 32.792 32.500 -0.002 0.000 1.067 287 K HN 0.818 nan 8.250 nan 0.000 0.479 288 c N 3.027 121.635 118.600 0.014 0.000 2.771 288 c HA 0.607 5.177 4.570 0.000 0.000 0.333 288 c C -0.049 174.077 174.090 0.061 0.000 1.267 288 c CA -1.036 55.315 56.329 0.037 0.000 1.721 288 c CB 1.489 44.030 42.510 0.052 0.000 2.222 288 c HN 0.883 nan 8.230 nan 0.000 0.485 289 R N 0.556 121.098 120.500 0.069 0.000 2.467 289 R HA 0.517 4.857 4.340 0.000 0.000 0.299 289 R C -1.573 174.799 176.300 0.119 0.000 1.120 289 R CA -0.198 55.965 56.100 0.105 0.000 0.940 289 R CB 0.707 31.026 30.300 0.033 0.000 1.161 289 R HN 0.627 nan 8.270 nan 0.000 0.506 290 V N 5.624 125.627 119.914 0.149 0.000 2.054 290 V HA 0.079 4.199 4.120 0.000 0.000 0.243 290 V C 0.361 176.550 176.094 0.159 0.000 1.480 290 V CA -0.076 62.302 62.300 0.130 0.000 1.440 290 V CB -0.531 31.354 31.823 0.104 0.000 1.489 290 V HN 0.625 nan 8.190 nan 0.000 0.502 291 K N 5.072 125.559 120.400 0.146 0.000 2.451 291 K HA 0.295 4.615 4.320 0.000 0.000 0.280 291 K C 0.431 177.096 176.600 0.108 0.000 1.020 291 K CA 0.343 56.732 56.287 0.169 0.000 1.008 291 K CB 0.350 32.896 32.500 0.076 0.000 0.917 291 K HN 0.738 nan 8.250 nan 0.000 0.478 292 M N 0.723 120.393 119.600 0.117 0.000 4.590 292 M HA 0.181 4.661 4.480 0.000 0.000 0.545 292 M C -0.017 176.315 176.300 0.053 0.000 2.120 292 M CA -0.248 55.090 55.300 0.063 0.000 0.513 292 M CB 0.756 33.384 32.600 0.047 0.000 1.450 292 M HN 0.509 nan 8.290 nan 0.000 0.599 293 E N 1.433 121.671 120.200 0.063 0.000 2.481 293 E HA 0.054 4.404 4.350 0.000 0.000 0.195 293 E C 0.987 177.604 176.600 0.028 0.000 1.047 293 E CA 0.570 56.999 56.400 0.049 0.000 0.867 293 E CB 0.534 30.272 29.700 0.063 0.000 0.858 293 E HN 0.390 nan 8.360 nan 0.000 0.513 294 K N 0.367 120.780 120.400 0.022 0.000 2.358 294 K HA 0.096 4.416 4.320 0.000 0.000 0.197 294 K C -0.008 176.604 176.600 0.020 0.000 1.025 294 K CA -0.231 56.063 56.287 0.012 0.000 1.104 294 K CB 0.339 32.837 32.500 -0.004 0.000 0.855 294 K HN 0.099 nan 8.250 nan 0.000 0.531 295 L N 2.735 123.973 121.223 0.025 0.000 2.290 295 L HA 0.151 4.491 4.340 0.000 0.000 0.284 295 L C -0.405 176.486 176.870 0.035 0.000 1.078 295 L CA 0.164 55.022 54.840 0.031 0.000 0.815 295 L CB 0.631 42.699 42.059 0.015 0.000 1.162 295 L HN 0.179 nan 8.230 nan 0.000 0.435 296 Q N 4.078 123.917 119.800 0.066 0.000 2.421 296 Q HA 0.549 4.889 4.340 0.000 0.000 0.280 296 Q C -1.039 175.029 176.000 0.113 0.000 1.085 296 Q CA -1.018 54.822 55.803 0.063 0.000 0.807 296 Q CB 1.798 30.562 28.738 0.044 0.000 1.405 296 Q HN 0.548 nan 8.270 nan 0.000 0.419 297 L N 1.062 122.326 121.223 0.068 0.000 2.468 297 L HA 0.371 4.711 4.340 0.000 0.000 0.253 297 L C 0.137 177.063 176.870 0.093 0.000 1.237 297 L CA 0.050 54.941 54.840 0.085 0.000 0.823 297 L CB 0.437 42.502 42.059 0.009 0.000 1.124 297 L HN 0.739 nan 8.230 nan 0.000 0.504 298 K N -1.090 119.353 120.400 0.071 0.000 2.522 298 K HA 0.381 4.701 4.320 0.000 0.000 0.275 298 K C -0.031 176.349 176.600 -0.367 0.000 1.006 298 K CA -0.146 56.102 56.287 -0.066 0.000 0.890 298 K CB 1.853 34.385 32.500 0.054 0.000 1.475 298 K HN 0.643 nan 8.250 nan 0.000 0.441 299 G N 1.367 109.770 108.800 -0.662 0.000 2.390 299 G HA2 -0.268 3.692 3.960 0.000 0.000 0.299 299 G HA3 -0.268 3.692 3.960 0.000 0.000 0.299 299 G C 0.415 174.629 174.900 -1.143 0.000 1.002 299 G CA 1.165 45.373 45.100 -1.487 0.000 0.979 299 G HN 0.735 nan 8.290 nan 0.000 0.513 300 T N -4.617 109.550 114.554 -0.645 0.000 3.044 300 T HA 0.256 4.606 4.350 0.000 0.000 0.250 300 T C 1.725 176.275 174.700 -0.250 0.000 1.081 300 T CA 1.341 63.225 62.100 -0.360 0.000 1.040 300 T CB 0.686 69.430 68.868 -0.208 0.000 0.962 300 T HN 0.398 nan 8.240 nan 0.000 0.506 301 T N 1.207 115.597 114.554 -0.272 0.000 3.163 301 T HA 0.332 4.682 4.350 0.000 0.000 0.252 301 T C -0.323 174.463 174.700 0.142 0.000 1.056 301 T CA -0.723 61.347 62.100 -0.050 0.000 0.947 301 T CB -0.459 68.408 68.868 -0.001 0.000 1.016 301 T HN 0.529 nan 8.240 nan 0.000 0.554 302 Y N 0.044 120.283 120.300 -0.102 0.000 2.374 302 Y HA 0.580 5.130 4.550 0.000 0.000 0.322 302 Y C 1.418 177.288 175.900 -0.050 0.000 1.275 302 Y CA -1.629 56.422 58.100 -0.081 0.000 1.307 302 Y CB 0.943 39.331 38.460 -0.121 0.000 1.282 302 Y HN 0.136 nan 8.280 nan 0.000 0.509 303 G N 0.253 109.142 108.800 0.148 0.000 2.502 303 G HA2 0.414 4.374 3.960 0.000 0.000 0.305 303 G HA3 0.414 4.374 3.960 0.000 0.000 0.305 303 G C -0.880 174.077 174.900 0.094 0.000 1.190 303 G CA -0.611 44.542 45.100 0.088 0.000 0.933 303 G HN 0.393 nan 8.290 nan 0.000 0.503 304 V N -0.166 119.795 119.914 0.079 0.000 2.715 304 V HA 0.090 4.210 4.120 0.000 0.000 0.299 304 V C 0.659 176.818 176.094 0.108 0.000 1.054 304 V CA -0.704 61.649 62.300 0.089 0.000 1.077 304 V CB 0.917 32.787 31.823 0.078 0.000 0.972 304 V HN 0.786 nan 8.190 nan 0.000 0.484 305 c N 4.113 122.787 118.600 0.124 0.000 2.633 305 c HA 0.236 4.806 4.570 0.000 0.000 0.415 305 c C 1.001 175.221 174.090 0.216 0.000 1.393 305 c CA -0.148 56.271 56.329 0.149 0.000 1.700 305 c CB -0.964 41.549 42.510 0.005 0.000 2.541 305 c HN 0.916 nan 8.230 nan 0.000 0.603 306 S N 3.175 119.012 115.700 0.228 0.000 2.259 306 S HA 0.556 5.026 4.470 0.000 0.000 0.181 306 S C -0.457 174.197 174.600 0.090 0.000 1.589 306 S CA -0.505 57.783 58.200 0.147 0.000 1.234 306 S CB 0.376 63.629 63.200 0.088 0.000 1.119 306 S HN 0.791 nan 8.310 nan 0.000 0.458 307 K N 1.037 121.478 120.400 0.068 0.000 2.685 307 K HA 0.656 4.976 4.320 0.000 0.000 0.290 307 K C -1.073 175.427 176.600 -0.167 0.000 1.018 307 K CA -0.443 55.746 56.287 -0.164 0.000 0.860 307 K CB 0.764 32.956 32.500 -0.514 0.000 1.498 307 K HN 0.416 nan 8.250 nan 0.000 0.390 308 A N 1.265 123.952 122.820 -0.221 0.000 2.507 308 A HA 0.481 4.801 4.320 0.000 0.000 0.235 308 A C -0.959 176.520 177.584 -0.176 0.000 1.070 308 A CA 0.614 52.575 52.037 -0.127 0.000 0.768 308 A CB -0.257 18.681 19.000 -0.103 0.000 1.011 308 A HN 0.366 nan 8.150 nan 0.000 0.502 309 F N 0.693 120.660 119.950 0.027 0.000 2.539 309 F HA 0.541 5.068 4.527 0.000 0.000 0.318 309 F C 0.147 175.873 175.800 -0.124 0.000 1.135 309 F CA -0.619 57.395 58.000 0.022 0.000 0.915 309 F CB 2.374 41.378 39.000 0.008 0.000 1.176 309 F HN 0.571 nan 8.300 nan 0.000 0.440 310 K N 3.491 123.986 120.400 0.159 0.000 2.207 310 K HA 0.622 4.942 4.320 0.000 0.000 0.255 310 K C -1.300 175.309 176.600 0.015 0.000 0.941 310 K CA -0.370 55.931 56.287 0.022 0.000 0.825 310 K CB 0.707 33.252 32.500 0.076 0.000 1.119 310 K HN 0.250 nan 8.250 nan 0.000 0.430 311 F N 3.436 123.476 119.950 0.150 0.000 2.450 311 F HA 0.233 4.760 4.527 0.000 0.000 0.339 311 F C 0.993 176.854 175.800 0.102 0.000 1.146 311 F CA -0.235 57.834 58.000 0.114 0.000 1.267 311 F CB 0.517 39.598 39.000 0.134 0.000 1.178 311 F HN 0.347 nan 8.300 nan 0.000 0.585 312 L N 2.142 123.537 121.223 0.285 0.000 2.965 312 L HA 0.464 4.804 4.340 0.000 0.000 0.254 312 L C 0.344 177.300 176.870 0.143 0.000 1.220 312 L CA -0.136 54.810 54.840 0.178 0.000 1.023 312 L CB -0.452 41.685 42.059 0.129 0.000 1.355 312 L HN 0.836 nan 8.230 nan 0.000 0.545 313 G N -0.963 107.934 108.800 0.162 0.000 2.312 313 G HA2 -0.062 3.898 3.960 0.000 0.000 0.347 313 G HA3 -0.062 3.898 3.960 0.000 0.000 0.347 313 G C -0.596 174.327 174.900 0.037 0.000 1.564 313 G CA -1.022 44.137 45.100 0.099 0.000 0.981 313 G HN -0.207 nan 8.290 nan 0.000 0.678 314 T N 3.397 117.988 114.554 0.061 0.000 2.866 314 T HA 0.332 4.682 4.350 0.000 0.000 0.293 314 T C -1.612 173.054 174.700 -0.057 0.000 1.005 314 T CA 0.459 62.591 62.100 0.054 0.000 1.162 314 T CB 0.408 69.368 68.868 0.153 0.000 0.968 314 T HN 0.445 nan 8.240 nan 0.000 0.530 315 P HA 0.311 nan 4.420 nan 0.000 0.267 315 P C -0.982 176.235 177.300 -0.139 0.000 1.201 315 P CA -0.249 62.659 63.100 -0.320 0.000 0.775 315 P CB 0.461 31.766 31.700 -0.657 0.000 0.854 316 A N 1.100 123.813 122.820 -0.179 0.000 2.356 316 A HA 0.480 4.800 4.320 0.000 0.000 0.323 316 A C -0.713 176.821 177.584 -0.084 0.000 1.119 316 A CA -0.431 51.582 52.037 -0.039 0.000 0.790 316 A CB 0.721 19.700 19.000 -0.034 0.000 1.273 316 A HN 0.481 nan 8.150 nan 0.000 0.452 317 D N 0.798 121.242 120.400 0.074 0.000 2.295 317 D HA 0.316 4.956 4.640 0.000 0.000 0.248 317 D C 1.451 177.731 176.300 -0.033 0.000 1.154 317 D CA 0.591 54.624 54.000 0.055 0.000 0.857 317 D CB 1.074 41.978 40.800 0.173 0.000 1.117 317 D HN 0.499 nan 8.370 nan 0.000 0.468 318 T N 1.055 115.565 114.554 -0.073 0.000 3.085 318 T HA 0.157 4.507 4.350 0.000 0.000 0.263 318 T C 1.616 176.168 174.700 -0.248 0.000 1.127 318 T CA 0.452 62.505 62.100 -0.078 0.000 1.103 318 T CB -0.268 68.628 68.868 0.046 0.000 0.921 318 T HN 0.734 nan 8.240 nan 0.000 0.510 319 G N 1.094 109.766 108.800 -0.214 0.000 2.143 319 G HA2 -0.230 3.730 3.960 0.000 0.000 0.249 319 G HA3 -0.230 3.730 3.960 0.000 0.000 0.249 319 G C 0.408 175.068 174.900 -0.401 0.000 0.981 319 G CA 0.343 45.266 45.100 -0.295 0.000 0.665 319 G HN 0.653 nan 8.290 nan 0.000 0.528 320 H N -0.652 118.424 119.070 0.009 0.000 2.785 320 H HA 0.390 4.946 4.556 -0.000 0.000 0.268 320 H C 1.904 177.160 175.328 -0.120 0.000 1.153 320 H CA 0.356 56.416 56.048 0.020 0.000 1.111 320 H CB 0.586 30.465 29.762 0.195 0.000 1.633 320 H HN 1.328 nan 8.280 nan 0.000 0.576 321 G N 1.827 110.581 108.800 -0.076 0.000 2.141 321 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 321 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 321 G C 0.516 175.252 174.900 -0.273 0.000 0.982 321 G CA 0.575 45.554 45.100 -0.202 0.000 0.662 321 G HN 0.590 nan 8.290 nan 0.000 0.527 322 T N -2.728 111.689 114.554 -0.229 0.000 2.901 322 T HA 0.882 5.232 4.350 0.000 0.000 0.293 322 T C -0.136 174.402 174.700 -0.270 0.000 1.084 322 T CA -0.228 61.702 62.100 -0.284 0.000 1.008 322 T CB 2.763 71.458 68.868 -0.288 0.000 1.170 322 T HN 1.711 nan 8.240 nan 0.000 0.509 323 V N -1.185 118.500 119.914 -0.381 0.000 3.074 323 V HA 0.971 5.091 4.120 0.000 0.000 0.314 323 V C -0.866 175.019 176.094 -0.347 0.000 1.117 323 V CA -0.992 61.026 62.300 -0.469 0.000 1.014 323 V CB 1.546 32.782 31.823 -0.978 0.000 1.057 323 V HN 0.953 nan 8.190 nan 0.000 0.438 324 V N 3.041 122.775 119.914 -0.300 0.000 2.960 324 V HA 0.932 5.052 4.120 0.000 0.000 0.315 324 V C -0.436 175.525 176.094 -0.222 0.000 1.087 324 V CA -0.434 61.734 62.300 -0.219 0.000 0.982 324 V CB 1.401 33.126 31.823 -0.164 0.000 1.039 324 V HN 1.467 nan 8.190 nan 0.000 0.437 325 L N -0.262 120.865 121.223 -0.160 0.000 2.869 325 L HA 0.758 5.098 4.340 0.000 0.000 0.265 325 L C -1.056 175.788 176.870 -0.044 0.000 1.011 325 L CA -0.647 54.127 54.840 -0.110 0.000 0.913 325 L CB 2.010 43.986 42.059 -0.139 0.000 1.490 325 L HN 0.747 nan 8.230 nan 0.000 0.410 326 E N 0.981 121.190 120.200 0.015 0.000 2.224 326 E HA 0.686 5.036 4.350 0.000 0.000 0.265 326 E C -1.613 175.044 176.600 0.096 0.000 0.878 326 E CA -0.733 55.691 56.400 0.039 0.000 0.759 326 E CB 1.666 31.389 29.700 0.038 0.000 1.164 326 E HN 0.657 nan 8.360 nan 0.000 0.414 327 L N 2.699 123.967 121.223 0.075 0.000 2.416 327 L HA 0.480 4.820 4.340 0.000 0.000 0.263 327 L C -0.370 176.617 176.870 0.196 0.000 1.065 327 L CA -0.283 54.624 54.840 0.112 0.000 0.798 327 L CB 1.344 43.379 42.059 -0.040 0.000 1.267 327 L HN 0.627 nan 8.230 nan 0.000 0.467 328 Q N -0.152 119.826 119.800 0.297 0.000 2.331 328 Q HA 0.360 4.700 4.340 0.000 0.000 0.272 328 Q C -1.985 174.241 176.000 0.377 0.000 1.062 328 Q CA -0.509 55.457 55.803 0.272 0.000 0.806 328 Q CB 1.577 30.413 28.738 0.164 0.000 1.312 328 Q HN 0.406 nan 8.270 nan 0.000 0.431 329 Y N 2.917 123.259 120.300 0.070 0.000 2.342 329 Y HA 0.260 4.810 4.550 0.000 0.000 0.338 329 Y C 0.944 176.711 175.900 -0.223 0.000 0.965 329 Y CA -0.215 57.718 58.100 -0.278 0.000 1.159 329 Y CB 1.349 39.631 38.460 -0.297 0.000 1.157 329 Y HN 0.876 nan 8.280 nan 0.000 0.486 330 T N 0.971 115.223 114.554 -0.504 0.000 2.833 330 T HA 0.006 4.356 4.350 0.000 0.000 0.269 330 T C 1.208 175.505 174.700 -0.671 0.000 1.054 330 T CA 0.599 62.436 62.100 -0.439 0.000 1.135 330 T CB -0.815 67.847 68.868 -0.344 0.000 0.869 330 T HN 0.839 nan 8.240 nan 0.000 0.466 331 G N 1.525 109.420 108.800 -1.509 0.000 2.238 331 G HA2 0.211 4.171 3.960 0.000 0.000 0.234 331 G HA3 0.211 4.171 3.960 0.000 0.000 0.234 331 G C 0.978 175.577 174.900 -0.500 0.000 1.181 331 G CA 0.408 44.666 45.100 -1.403 0.000 0.871 331 G HN 0.560 nan 8.290 nan 0.000 0.490 332 T N -0.849 113.550 114.554 -0.257 0.000 3.040 332 T HA 0.057 4.407 4.350 0.000 0.000 0.252 332 T C 0.824 175.511 174.700 -0.022 0.000 1.064 332 T CA 0.514 62.550 62.100 -0.106 0.000 1.110 332 T CB -0.120 68.693 68.868 -0.092 0.000 0.921 332 T HN 0.632 nan 8.240 nan 0.000 0.480 333 D N 2.107 122.512 120.400 0.008 0.000 2.362 333 D HA 0.377 5.017 4.640 0.000 0.000 0.238 333 D C 1.031 177.389 176.300 0.095 0.000 1.212 333 D CA -0.147 53.885 54.000 0.054 0.000 0.902 333 D CB 0.036 40.880 40.800 0.074 0.000 1.180 333 D HN 0.301 nan 8.370 nan 0.000 0.445 334 G N -0.902 107.922 108.800 0.041 0.000 2.514 334 G HA2 0.318 4.278 3.960 0.000 0.000 0.245 334 G HA3 0.318 4.278 3.960 0.000 0.000 0.245 334 G C -2.103 172.818 174.900 0.035 0.000 1.488 334 G CA -0.997 44.118 45.100 0.025 0.000 1.063 334 G HN 0.623 nan 8.290 nan 0.000 0.557 335 P HA 0.129 nan 4.420 nan 0.000 0.254 335 P C -0.009 177.321 177.300 0.049 0.000 1.186 335 P CA 0.074 63.221 63.100 0.077 0.000 0.868 335 P CB -0.459 31.265 31.700 0.041 0.000 0.856 336 c N 2.597 121.303 118.600 0.176 0.000 2.848 336 c HA 0.583 5.153 4.570 0.000 0.000 0.317 336 c C 0.140 174.365 174.090 0.226 0.000 1.260 336 c CA -1.416 55.012 56.329 0.166 0.000 1.656 336 c CB 1.442 44.007 42.510 0.091 0.000 2.174 336 c HN 0.356 nan 8.230 nan 0.000 0.479 337 K N 1.175 121.682 120.400 0.177 0.000 2.270 337 K HA 0.477 4.797 4.320 0.000 0.000 0.276 337 K C -0.668 176.015 176.600 0.139 0.000 1.023 337 K CA -0.286 56.106 56.287 0.175 0.000 0.955 337 K CB 0.952 33.508 32.500 0.092 0.000 0.975 337 K HN 0.533 nan 8.250 nan 0.000 0.471 338 V N 5.452 125.437 119.914 0.118 0.000 2.408 338 V HA 0.096 4.216 4.120 0.000 0.000 0.267 338 V C -1.658 174.424 176.094 -0.020 0.000 1.047 338 V CA -1.398 60.907 62.300 0.008 0.000 0.937 338 V CB 0.791 32.512 31.823 -0.169 0.000 0.999 338 V HN 0.727 nan 8.190 nan 0.000 0.472 339 P HA 0.254 nan 4.420 nan 0.000 0.230 339 P C -0.454 176.823 177.300 -0.038 0.000 1.791 339 P CA 0.267 63.378 63.100 0.019 0.000 1.020 339 P CB 0.354 32.105 31.700 0.085 0.000 1.977 340 I N 1.250 121.777 120.570 -0.072 0.000 2.474 340 I HA 0.457 4.627 4.170 0.000 0.000 0.294 340 I C -0.557 175.542 176.117 -0.031 0.000 1.005 340 I CA -0.415 60.842 61.300 -0.073 0.000 1.113 340 I CB 1.945 39.867 38.000 -0.131 0.000 1.289 340 I HN 0.143 nan 8.210 nan 0.000 0.436 341 S N 3.790 119.488 115.700 -0.004 0.000 2.705 341 S HA 0.504 4.974 4.470 0.000 0.000 0.280 341 S C -0.916 173.699 174.600 0.024 0.000 1.174 341 S CA -0.808 57.395 58.200 0.004 0.000 0.823 341 S CB 1.601 64.809 63.200 0.014 0.000 1.162 341 S HN 0.583 nan 8.310 nan 0.000 0.487 342 S N 0.426 116.138 115.700 0.020 0.000 2.530 342 S HA 0.660 5.130 4.470 0.000 0.000 0.322 342 S C -1.062 173.579 174.600 0.068 0.000 1.085 342 S CA -0.495 57.728 58.200 0.039 0.000 1.096 342 S CB 0.302 63.496 63.200 -0.011 0.000 0.988 342 S HN 0.659 nan 8.310 nan 0.000 0.466 343 V N 5.107 125.094 119.914 0.122 0.000 2.483 343 V HA 0.551 4.671 4.120 0.000 0.000 0.295 343 V C 1.291 177.498 176.094 0.188 0.000 1.035 343 V CA -0.231 62.149 62.300 0.134 0.000 0.896 343 V CB 1.403 33.303 31.823 0.127 0.000 0.986 343 V HN 1.036 nan 8.190 nan 0.000 0.447 344 A N 3.524 126.434 122.820 0.149 0.000 2.015 344 A HA 0.141 4.461 4.320 0.000 0.000 0.219 344 A C 0.972 178.700 177.584 0.241 0.000 1.163 344 A CA 1.050 53.184 52.037 0.162 0.000 0.646 344 A CB -0.000 19.067 19.000 0.112 0.000 0.806 344 A HN 0.712 nan 8.150 nan 0.000 0.448 345 S N -1.723 114.117 115.700 0.234 0.000 2.535 345 S HA 0.481 4.951 4.470 0.000 0.000 0.272 345 S C -1.002 173.645 174.600 0.079 0.000 1.149 345 S CA -0.858 57.487 58.200 0.243 0.000 0.888 345 S CB 1.100 64.391 63.200 0.153 0.000 1.110 345 S HN 0.199 nan 8.310 nan 0.000 0.463 346 L N 4.420 125.569 121.223 -0.123 0.000 2.605 346 L HA 0.023 4.363 4.340 0.000 0.000 0.296 346 L C 1.384 178.210 176.870 -0.074 0.000 1.255 346 L CA 1.098 55.801 54.840 -0.229 0.000 0.879 346 L CB -0.371 41.489 42.059 -0.332 0.000 1.124 346 L HN 0.953 nan 8.230 nan 0.000 0.507 347 N N 0.755 119.421 118.700 -0.057 0.000 2.707 347 N HA -0.238 4.502 4.740 0.000 0.000 0.253 347 N C -0.587 174.925 175.510 0.004 0.000 0.998 347 N CA 0.777 53.816 53.050 -0.018 0.000 0.751 347 N CB -1.319 37.156 38.487 -0.019 0.000 0.920 347 N HN 0.674 nan 8.380 nan 0.000 0.539 348 D N 0.196 120.607 120.400 0.018 0.000 2.348 348 D HA 0.424 5.064 4.640 0.000 0.000 0.249 348 D C 1.644 177.960 176.300 0.026 0.000 1.110 348 D CA -0.528 53.490 54.000 0.030 0.000 0.967 348 D CB 0.913 41.741 40.800 0.047 0.000 1.139 348 D HN 0.217 nan 8.370 nan 0.000 0.466 349 L N -0.294 120.944 121.223 0.025 0.000 2.221 349 L HA 0.084 4.424 4.340 0.000 0.000 0.202 349 L C 1.072 177.956 176.870 0.023 0.000 1.074 349 L CA 0.607 55.460 54.840 0.022 0.000 0.795 349 L CB -0.169 41.901 42.059 0.018 0.000 0.960 349 L HN 0.449 nan 8.230 nan 0.000 0.458 350 T N -1.469 113.100 114.554 0.024 0.000 2.799 350 T HA 0.474 4.824 4.350 0.000 0.000 0.286 350 T C -2.254 172.462 174.700 0.028 0.000 0.973 350 T CA -1.664 60.450 62.100 0.023 0.000 1.035 350 T CB 1.317 70.197 68.868 0.020 0.000 0.932 350 T HN -0.167 nan 8.240 nan 0.000 0.469 351 P HA 0.327 nan 4.420 nan 0.000 0.273 351 P C 0.178 177.492 177.300 0.023 0.000 1.258 351 P CA -0.561 62.553 63.100 0.024 0.000 0.802 351 P CB 0.445 32.153 31.700 0.013 0.000 1.040 352 V N -2.251 117.675 119.914 0.020 0.000 3.289 352 V HA 0.232 4.352 4.120 0.000 0.000 0.262 352 V C 0.596 176.690 176.094 -0.001 0.000 1.707 352 V CA 0.427 62.738 62.300 0.018 0.000 1.024 352 V CB 0.409 32.255 31.823 0.038 0.000 0.871 352 V HN 0.688 nan 8.190 nan 0.000 0.397 353 G N 0.988 109.780 108.800 -0.013 0.000 2.335 353 G HA2 0.548 4.508 3.960 0.000 0.000 0.314 353 G HA3 0.548 4.508 3.960 0.000 0.000 0.314 353 G C -0.523 174.343 174.900 -0.058 0.000 1.129 353 G CA -0.344 44.727 45.100 -0.048 0.000 0.912 353 G HN 0.161 nan 8.290 nan 0.000 0.443 354 R N 2.771 123.225 120.500 -0.076 0.000 2.390 354 R HA 0.325 4.665 4.340 0.000 0.000 0.291 354 R C -0.156 176.085 176.300 -0.097 0.000 1.070 354 R CA -0.515 55.540 56.100 -0.076 0.000 1.014 354 R CB 0.493 30.745 30.300 -0.080 0.000 1.007 354 R HN 0.411 nan 8.270 nan 0.000 0.466 355 L N 5.016 126.192 121.223 -0.078 0.000 2.305 355 L HA 0.149 4.489 4.340 0.000 0.000 0.281 355 L C 1.359 178.179 176.870 -0.082 0.000 1.085 355 L CA -0.612 54.180 54.840 -0.080 0.000 0.813 355 L CB 1.671 43.698 42.059 -0.054 0.000 1.157 355 L HN 0.612 nan 8.230 nan 0.000 0.436 356 V N 1.173 121.033 119.914 -0.091 0.000 2.283 356 V HA -0.157 3.963 4.120 0.000 0.000 0.243 356 V C 1.353 177.395 176.094 -0.087 0.000 1.039 356 V CA 1.432 63.678 62.300 -0.089 0.000 1.016 356 V CB -0.372 31.425 31.823 -0.044 0.000 0.650 356 V HN 0.845 nan 8.190 nan 0.000 0.449 357 T N 2.538 117.083 114.554 -0.015 0.000 4.578 357 T HA 0.199 4.549 4.350 0.000 0.000 0.236 357 T C 0.135 174.847 174.700 0.020 0.000 1.038 357 T CA 0.019 62.150 62.100 0.052 0.000 1.067 357 T CB -0.681 68.233 68.868 0.076 0.000 1.390 357 T HN 0.096 nan 8.240 nan 0.000 1.076 358 V N 3.047 122.960 119.914 -0.002 0.000 3.032 358 V HA -0.007 4.113 4.120 0.000 0.000 0.307 358 V C 1.252 177.378 176.094 0.053 0.000 1.097 358 V CA -0.326 61.978 62.300 0.006 0.000 1.191 358 V CB 0.006 31.819 31.823 -0.017 0.000 0.964 358 V HN 0.878 nan 8.190 nan 0.000 0.494 359 N N 1.990 120.725 118.700 0.060 0.000 2.669 359 N HA -0.136 4.604 4.740 0.000 0.000 0.266 359 N C -2.508 173.152 175.510 0.251 0.000 1.024 359 N CA -0.157 52.962 53.050 0.115 0.000 0.766 359 N CB -0.635 37.907 38.487 0.091 0.000 0.898 359 N HN 0.490 nan 8.380 nan 0.000 0.548 360 P HA 0.370 nan 4.420 nan 0.000 0.274 360 P C -0.519 176.977 177.300 0.327 0.000 1.246 360 P CA -0.001 63.185 63.100 0.144 0.000 0.795 360 P CB 0.482 32.193 31.700 0.019 0.000 1.006 361 F N -2.815 117.154 119.950 0.030 0.000 2.714 361 F HA 0.310 4.837 4.527 -0.000 0.000 0.313 361 F C -1.601 174.241 175.800 0.069 0.000 1.104 361 F CA -1.453 56.578 58.000 0.051 0.000 1.005 361 F CB 0.105 39.161 39.000 0.093 0.000 1.268 361 F HN -0.075 nan 8.300 nan 0.000 0.449 362 V N 3.275 123.297 119.914 0.180 0.000 2.434 362 V HA 0.028 4.148 4.120 0.000 0.000 0.281 362 V C 1.345 177.546 176.094 0.178 0.000 1.005 362 V CA 1.035 63.394 62.300 0.099 0.000 1.089 362 V CB 0.346 32.184 31.823 0.025 0.000 0.978 362 V HN 1.060 nan 8.190 nan 0.000 0.474 363 S N 4.754 120.487 115.700 0.055 0.000 2.359 363 S HA -0.077 4.393 4.470 0.000 0.000 0.224 363 S C 0.819 175.510 174.600 0.152 0.000 1.035 363 S CA 1.258 59.519 58.200 0.101 0.000 1.018 363 S CB 0.134 63.340 63.200 0.009 0.000 0.876 363 S HN 0.527 nan 8.310 nan 0.000 0.448 364 V N 0.010 119.990 119.914 0.110 0.000 3.096 364 V HA 0.723 4.843 4.120 0.000 0.000 0.319 364 V C 1.061 177.211 176.094 0.092 0.000 1.082 364 V CA -0.154 62.202 62.300 0.092 0.000 1.022 364 V CB 1.404 33.270 31.823 0.072 0.000 1.103 364 V HN 0.307 nan 8.190 nan 0.000 0.455 365 A N -0.081 122.777 122.820 0.063 0.000 2.308 365 A HA 0.205 4.525 4.320 0.000 0.000 0.217 365 A C 1.029 178.644 177.584 0.052 0.000 1.216 365 A CA 0.141 52.209 52.037 0.053 0.000 0.864 365 A CB -0.208 18.803 19.000 0.019 0.000 0.902 365 A HN 0.729 nan 8.150 nan 0.000 0.499 366 T N 2.728 117.314 114.554 0.053 0.000 2.775 366 T HA 0.459 4.809 4.350 0.000 0.000 0.287 366 T C 0.816 175.547 174.700 0.052 0.000 0.909 366 T CA 0.338 62.463 62.100 0.041 0.000 1.081 366 T CB 0.137 69.029 68.868 0.039 0.000 0.891 366 T HN 0.582 nan 8.240 nan 0.000 0.544 367 A N 4.439 127.275 122.820 0.027 0.000 2.645 367 A HA 0.116 4.436 4.320 0.000 0.000 0.233 367 A C 1.040 178.638 177.584 0.023 0.000 1.100 367 A CA 0.220 52.260 52.037 0.003 0.000 0.793 367 A CB -0.539 18.426 19.000 -0.059 0.000 1.028 367 A HN 1.318 nan 8.150 nan 0.000 0.516 368 N N -2.947 115.759 118.700 0.010 0.000 2.725 368 N HA 0.012 4.752 4.740 0.000 0.000 0.251 368 N C -0.265 175.299 175.510 0.091 0.000 1.031 368 N CA 1.113 54.188 53.050 0.041 0.000 0.720 368 N CB -2.149 36.345 38.487 0.012 0.000 0.930 368 N HN 1.583 nan 8.380 nan 0.000 0.543 369 A N -0.219 122.687 122.820 0.143 0.000 2.302 369 A HA 0.616 4.936 4.320 0.000 0.000 0.285 369 A C 0.386 178.066 177.584 0.159 0.000 1.105 369 A CA -0.573 51.545 52.037 0.135 0.000 0.816 369 A CB 0.749 19.832 19.000 0.139 0.000 1.067 369 A HN 0.378 nan 8.150 nan 0.000 0.489 370 K N 0.172 120.644 120.400 0.120 0.000 2.098 370 K HA 0.624 4.944 4.320 0.000 0.000 0.258 370 K C -1.359 175.298 176.600 0.095 0.000 0.973 370 K CA -0.529 55.829 56.287 0.118 0.000 0.898 370 K CB 1.925 34.478 32.500 0.088 0.000 1.057 370 K HN 0.347 nan 8.250 nan 0.000 0.447 371 V N 3.597 123.561 119.914 0.084 0.000 2.569 371 V HA 0.265 4.385 4.120 0.000 0.000 0.301 371 V C -0.731 175.367 176.094 0.007 0.000 1.044 371 V CA -0.912 61.406 62.300 0.030 0.000 0.874 371 V CB 1.687 33.510 31.823 -0.001 0.000 1.002 371 V HN 0.641 nan 8.190 nan 0.000 0.424 372 L N 6.258 127.485 121.223 0.007 0.000 2.350 372 L HA 0.713 5.053 4.340 0.000 0.000 0.275 372 L C -0.938 175.911 176.870 -0.034 0.000 1.099 372 L CA -0.019 54.810 54.840 -0.017 0.000 0.808 372 L CB 0.992 43.040 42.059 -0.018 0.000 1.149 372 L HN 0.599 nan 8.230 nan 0.000 0.442 373 I N 4.238 124.769 120.570 -0.066 0.000 2.644 373 I HA 0.322 4.492 4.170 0.000 0.000 0.291 373 I C -1.100 174.957 176.117 -0.101 0.000 1.180 373 I CA -0.478 60.780 61.300 -0.069 0.000 1.040 373 I CB 2.194 40.145 38.000 -0.082 0.000 1.255 373 I HN 0.631 nan 8.210 nan 0.000 0.422 374 E N 7.278 127.435 120.200 -0.072 0.000 2.187 374 E HA 0.706 5.056 4.350 0.000 0.000 0.268 374 E C -1.870 174.662 176.600 -0.112 0.000 0.896 374 E CA -0.693 55.649 56.400 -0.096 0.000 0.766 374 E CB 1.821 31.507 29.700 -0.024 0.000 1.142 374 E HN 0.467 nan 8.360 nan 0.000 0.408 375 L N 0.877 121.990 121.223 -0.183 0.000 2.465 375 L HA 0.527 4.867 4.340 0.000 0.000 0.257 375 L C -1.164 175.545 176.870 -0.269 0.000 0.988 375 L CA -0.964 53.757 54.840 -0.198 0.000 0.827 375 L CB 1.458 43.409 42.059 -0.180 0.000 1.397 375 L HN 0.490 nan 8.230 nan 0.000 0.410 376 E N 1.106 121.150 120.200 -0.260 0.000 2.109 376 E HA 0.642 4.992 4.350 0.000 0.000 0.278 376 E C -2.696 173.756 176.600 -0.248 0.000 0.954 376 E CA -1.728 54.495 56.400 -0.296 0.000 0.779 376 E CB 1.419 30.931 29.700 -0.313 0.000 1.093 376 E HN 0.564 nan 8.360 nan 0.000 0.401 377 P HA 0.298 nan 4.420 nan 0.000 0.280 377 P C -2.489 174.711 177.300 -0.166 0.000 1.272 377 P CA -2.039 60.946 63.100 -0.191 0.000 0.819 377 P CB 0.706 32.282 31.700 -0.207 0.000 1.122 378 P HA 0.157 nan 4.420 nan 0.000 0.274 378 P C -0.168 177.109 177.300 -0.039 0.000 1.256 378 P CA -0.103 62.987 63.100 -0.016 0.000 0.795 378 P CB 0.385 32.117 31.700 0.054 0.000 1.038 379 F N -0.011 119.919 119.950 -0.033 0.000 2.485 379 F HA 0.385 4.912 4.527 0.000 0.000 0.327 379 F C 1.926 177.693 175.800 -0.056 0.000 1.203 379 F CA 1.875 59.836 58.000 -0.065 0.000 1.295 379 F CB -0.578 38.388 39.000 -0.057 0.000 1.191 379 F HN 0.739 nan 8.300 nan 0.000 0.588 380 G N 1.700 110.534 108.800 0.057 0.000 2.697 380 G HA2 -0.246 3.714 3.960 0.000 0.000 0.240 380 G HA3 -0.246 3.714 3.960 0.000 0.000 0.240 380 G C -1.166 173.867 174.900 0.222 0.000 1.346 380 G CA -0.539 44.660 45.100 0.165 0.000 0.887 380 G HN 0.692 nan 8.290 nan 0.000 0.569 381 D N 0.533 121.149 120.400 0.361 0.000 2.362 381 D HA 0.560 5.200 4.640 0.000 0.000 0.242 381 D C 0.754 177.068 176.300 0.023 0.000 1.132 381 D CA 1.104 55.178 54.000 0.124 0.000 0.907 381 D CB 1.242 42.162 40.800 0.200 0.000 1.195 381 D HN 0.996 nan 8.370 nan 0.000 0.429 382 S N -0.234 115.387 115.700 -0.131 0.000 2.636 382 S HA 0.553 5.023 4.470 0.000 0.000 0.268 382 S C -1.671 172.846 174.600 -0.138 0.000 1.159 382 S CA -1.034 57.150 58.200 -0.027 0.000 0.815 382 S CB 0.733 63.956 63.200 0.039 0.000 1.130 382 S HN 0.418 nan 8.310 nan 0.000 0.471 383 Y N -0.042 120.326 120.300 0.113 0.000 2.425 383 Y HA 0.637 5.187 4.550 0.000 0.000 0.344 383 Y C -0.226 175.743 175.900 0.116 0.000 0.969 383 Y CA -0.868 57.321 58.100 0.148 0.000 1.052 383 Y CB 1.563 40.120 38.460 0.161 0.000 1.215 383 Y HN 0.598 nan 8.280 nan 0.000 0.451 384 I N 4.604 125.359 120.570 0.310 0.000 2.428 384 I HA 0.570 4.740 4.170 0.000 0.000 0.296 384 I C -0.686 175.621 176.117 0.317 0.000 0.985 384 I CA -0.991 60.435 61.300 0.209 0.000 1.260 384 I CB 1.283 39.350 38.000 0.112 0.000 1.389 384 I HN 0.371 nan 8.210 nan 0.000 0.484 385 V N 3.980 124.022 119.914 0.214 0.000 2.888 385 V HA 0.722 4.842 4.120 0.000 0.000 0.309 385 V C -1.059 175.081 176.094 0.076 0.000 1.114 385 V CA -0.566 61.842 62.300 0.180 0.000 0.940 385 V CB 1.965 33.863 31.823 0.124 0.000 1.021 385 V HN 0.401 nan 8.190 nan 0.000 0.426 386 V N 3.567 123.494 119.914 0.022 0.000 2.638 386 V HA 0.993 5.113 4.120 0.000 0.000 0.306 386 V C 0.807 176.934 176.094 0.055 0.000 1.052 386 V CA 0.455 62.725 62.300 -0.050 0.000 0.885 386 V CB 0.774 32.455 31.823 -0.238 0.000 0.999 386 V HN 2.163 nan 8.190 nan 0.000 0.424 387 G N 3.558 112.421 108.800 0.104 0.000 2.725 387 G HA2 0.002 3.962 3.960 0.000 0.000 0.220 387 G HA3 0.002 3.962 3.960 0.000 0.000 0.220 387 G C -0.858 174.095 174.900 0.089 0.000 1.357 387 G CA -0.128 45.062 45.100 0.151 0.000 0.866 387 G HN 0.879 nan 8.290 nan 0.000 0.548 388 R N -0.223 120.324 120.500 0.078 0.000 2.764 388 R HA 0.645 4.985 4.340 0.000 0.000 0.270 388 R C 1.065 177.390 176.300 0.042 0.000 1.014 388 R CA 1.100 57.232 56.100 0.052 0.000 0.904 388 R CB 1.061 31.389 30.300 0.046 0.000 1.236 388 R HN 2.834 nan 8.270 nan 0.000 0.466 389 G N 2.383 111.200 108.800 0.029 0.000 2.536 389 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 389 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 389 G C 0.188 175.101 174.900 0.021 0.000 1.152 389 G CA 0.520 45.634 45.100 0.022 0.000 0.970 389 G HN 0.644 nan 8.290 nan 0.000 0.549 390 E N 0.751 120.963 120.200 0.019 0.000 2.479 390 E HA 0.128 4.478 4.350 0.000 0.000 0.193 390 E C 2.209 178.821 176.600 0.021 0.000 1.049 390 E CA 0.179 56.589 56.400 0.017 0.000 0.870 390 E CB 0.266 29.973 29.700 0.011 0.000 0.944 390 E HN 0.406 nan 8.360 nan 0.000 0.492 391 Q N 0.378 120.196 119.800 0.029 0.000 2.226 391 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 391 Q C 0.847 176.878 176.000 0.050 0.000 0.945 391 Q CA 0.286 56.110 55.803 0.035 0.000 0.861 391 Q CB -0.033 28.734 28.738 0.047 0.000 0.953 391 Q HN 0.312 nan 8.270 nan 0.000 0.490 392 Q N 1.748 121.582 119.800 0.056 0.000 2.348 392 Q HA -0.023 4.317 4.340 0.000 0.000 0.331 392 Q C -0.139 175.891 176.000 0.050 0.000 1.099 392 Q CA 0.244 56.082 55.803 0.058 0.000 1.021 392 Q CB 0.199 28.965 28.738 0.047 0.000 1.166 392 Q HN 0.310 nan 8.270 nan 0.000 0.393 393 I N 0.626 121.222 120.570 0.043 0.000 3.237 393 I HA 0.673 4.843 4.170 0.000 0.000 0.308 393 I C -0.930 175.284 176.117 0.163 0.000 1.093 393 I CA -1.188 60.149 61.300 0.062 0.000 1.001 393 I CB 2.274 40.233 38.000 -0.069 0.000 1.245 393 I HN 0.852 nan 8.210 nan 0.000 0.485 394 N N 0.341 119.264 118.700 0.372 0.000 2.961 394 N HA 0.338 5.078 4.740 0.000 0.000 0.245 394 N C -1.886 174.048 175.510 0.707 0.000 1.404 394 N CA -0.573 52.790 53.050 0.521 0.000 0.880 394 N CB 1.841 40.496 38.487 0.279 0.000 1.461 394 N HN 0.929 nan 8.380 nan 0.000 0.510 395 H N 0.058 119.396 119.070 0.447 0.000 3.026 395 H HA 0.221 4.777 4.556 0.000 0.000 0.352 395 H C -1.298 174.179 175.328 0.248 0.000 1.090 395 H CA -0.198 55.947 56.048 0.162 0.000 1.268 395 H CB 1.147 30.588 29.762 -0.535 0.000 1.816 395 H HN 0.727 nan 8.280 nan 0.000 0.518 396 H N 4.908 124.115 119.070 0.228 0.000 2.547 396 H HA 0.196 4.752 4.556 -0.000 0.000 0.362 396 H C -0.932 174.543 175.328 0.246 0.000 1.181 396 H CA 0.073 56.078 56.048 -0.071 0.000 1.376 396 H CB 1.181 30.690 29.762 -0.422 0.000 1.488 396 H HN 0.637 nan 8.280 nan 0.000 0.583 397 W N 3.627 124.329 121.300 -0.997 0.000 3.363 397 W HA 0.241 4.901 4.660 0.000 0.000 0.306 397 W C -1.878 174.242 176.519 -0.665 0.000 1.253 397 W CA -0.461 56.506 57.345 -0.629 0.000 1.195 397 W CB 1.345 30.622 29.460 -0.304 0.000 1.366 397 W HN 0.831 nan 8.180 nan 0.000 0.551 398 H N 3.545 122.050 119.070 -0.941 0.000 3.013 398 H HA 0.357 4.913 4.556 -0.000 0.000 0.326 398 H C -1.009 174.065 175.328 -0.425 0.000 0.973 398 H CA -0.297 55.452 56.048 -0.498 0.000 1.369 398 H CB 1.461 31.030 29.762 -0.322 0.000 1.598 398 H HN 0.303 nan 8.280 nan 0.000 0.518 399 K N 3.278 123.359 120.400 -0.532 0.000 2.090 399 K HA 0.574 4.894 4.320 0.000 0.000 0.250 399 K C -0.615 175.658 176.600 -0.545 0.000 1.004 399 K CA -0.398 55.651 56.287 -0.397 0.000 0.919 399 K CB 0.857 33.162 32.500 -0.324 0.000 1.045 399 K HN 0.641 nan 8.250 nan 0.000 0.471 400 S N 0.000 115.555 115.700 -0.242 0.000 2.498 400 S HA 0.000 4.470 4.470 0.000 0.000 0.327 400 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 400 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 400 S HN 0.000 nan 8.310 nan 0.000 0.517