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_B 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 -0.079 0.000 0.967 1 F CA 0.000 57.920 58.000 -0.133 0.000 1.383 1 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 2 N N -0.474 117.676 118.700 -0.918 0.000 2.629 2 N HA 0.453 5.193 4.740 -0.000 0.000 0.279 2 N C -0.261 175.005 175.510 -0.406 0.000 1.344 2 N CA -0.554 52.025 53.050 -0.785 0.000 0.789 2 N CB 1.871 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 -0.554 117.907 118.600 -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 -0.281 55.960 56.329 -0.146 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 2.061 123.255 121.223 -0.048 0.000 2.678 4 L HA 0.315 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 -0.017 0.000 0.920 4 L CB -0.467 41.535 42.059 -0.095 0.000 1.176 4 L HN 0.645 nan 8.230 nan 0.000 0.495 5 G N 3.288 112.103 108.800 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 1.532 121.161 119.600 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 1.396 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 1.089 116.854 115.700 0.108 0.000 2.478 7 S HA 0.064 4.534 4.470 -0.000 0.000 0.222 7 S C 0.533 175.232 174.600 0.165 0.000 1.008 7 S CA 0.252 58.546 58.200 0.156 0.000 0.928 7 S CB 0.022 63.263 63.200 0.069 0.000 0.781 7 S HN 0.735 nan 8.310 nan 0.000 0.518 8 N N 2.374 121.112 118.700 0.063 0.000 3.324 8 N HA 0.277 5.017 4.740 -0.000 0.000 0.302 8 N C -0.643 174.822 175.510 -0.075 0.000 1.360 8 N CA 0.014 53.069 53.050 0.009 0.000 1.190 8 N CB 0.454 38.939 38.487 -0.003 0.000 1.462 8 N HN 0.483 nan 8.380 nan 0.000 0.532 9 R N 0.459 120.859 120.500 -0.166 0.000 2.664 9 R HA 0.358 4.698 4.340 -0.000 0.000 0.286 9 R C -1.373 174.690 176.300 -0.395 0.000 0.967 9 R CA -0.485 55.388 56.100 -0.378 0.000 0.933 9 R CB 1.292 31.232 30.300 -0.599 0.000 1.146 9 R HN 0.077 nan 8.270 nan 0.000 0.468 10 D N 3.209 123.367 120.400 -0.404 0.000 2.896 10 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 10 D C -1.114 174.957 176.300 -0.381 0.000 1.188 10 D CA -0.230 53.620 54.000 -0.250 0.000 0.879 10 D CB 1.595 42.317 40.800 -0.129 0.000 1.553 10 D HN 0.281 nan 8.370 nan 0.000 0.515 11 F N 1.299 121.183 119.950 -0.110 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 -0.072 0.000 1.105 11 F CA -0.455 57.488 58.000 -0.094 0.000 1.087 11 F CB 1.291 40.234 39.000 -0.096 0.000 1.143 11 F HN -0.007 nan 8.300 nan 0.000 0.491 12 L N 2.127 123.390 121.223 0.066 0.000 2.409 12 L HA 0.500 4.840 4.340 -0.000 0.000 0.262 12 L C -1.116 175.755 176.870 0.003 0.000 0.992 12 L CA -0.965 53.887 54.840 0.021 0.000 0.817 12 L CB 2.460 44.508 42.059 -0.018 0.000 1.350 12 L HN 0.429 nan 8.230 nan 0.000 0.411 13 E N 0.869 121.057 120.200 -0.019 0.000 2.331 13 E HA 0.369 4.719 4.350 -0.000 0.000 0.243 13 E C 0.616 177.169 176.600 -0.078 0.000 0.925 13 E CA -0.215 56.158 56.400 -0.046 0.000 0.760 13 E CB 1.363 31.040 29.700 -0.039 0.000 1.254 13 E HN 0.645 nan 8.360 nan 0.000 0.419 14 G N 2.986 111.722 108.800 -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 0.355 175.132 174.900 -0.206 0.000 1.311 14 G CA 1.601 46.599 45.100 -0.170 0.000 0.787 14 G HN 0.470 nan 8.290 nan 0.000 0.700 15 V N -2.385 117.373 119.914 -0.260 0.000 3.069 15 V HA 0.542 4.662 4.120 -0.000 0.000 0.312 15 V C -0.437 175.549 176.094 -0.181 0.000 1.369 15 V CA -0.650 61.509 62.300 -0.234 0.000 1.047 15 V CB 1.558 33.171 31.823 -0.350 0.000 1.098 15 V HN 0.324 nan 8.190 nan 0.000 0.473 16 S N 0.982 116.596 115.700 -0.143 0.000 2.452 16 S HA 0.520 4.990 4.470 -0.000 0.000 0.284 16 S C 0.835 175.369 174.600 -0.110 0.000 1.171 16 S CA 0.428 58.566 58.200 -0.103 0.000 1.064 16 S CB 0.613 63.771 63.200 -0.069 0.000 0.967 16 S HN 1.827 nan 8.310 nan 0.000 0.484 17 G N 2.218 110.959 108.800 -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 0.138 174.964 174.900 -0.123 0.000 1.024 17 G CA 0.019 45.069 45.100 -0.084 0.000 0.784 17 G HN 1.116 nan 8.290 nan 0.000 0.507 18 A N -0.183 122.510 122.820 -0.212 0.000 2.301 18 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 18 A C 1.305 178.724 177.584 -0.274 0.000 1.185 18 A CA 0.851 52.660 52.037 -0.381 0.000 0.830 18 A CB 0.741 19.347 19.000 -0.657 0.000 1.112 18 A HN 1.397 nan 8.150 nan 0.000 0.508 19 T N -0.662 113.782 114.554 -0.183 0.000 3.086 19 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 19 T C 0.185 174.940 174.700 0.092 0.000 1.074 19 T CA -0.042 62.057 62.100 -0.001 0.000 0.988 19 T CB -0.363 68.569 68.868 0.106 0.000 0.988 19 T HN 0.897 nan 8.240 nan 0.000 0.530 20 W N -0.315 120.980 121.300 -0.008 0.000 3.047 20 W HA 0.729 5.389 4.660 -0.000 0.000 0.341 20 W C -2.230 174.286 176.519 -0.005 0.000 1.225 20 W CA -1.438 55.903 57.345 -0.007 0.000 1.150 20 W CB 1.050 30.506 29.460 -0.007 0.000 1.470 20 W HN -0.214 nan 8.180 nan 0.000 0.578 21 V N 1.331 121.400 119.914 0.258 0.000 3.012 21 V HA 0.257 4.377 4.120 -0.000 0.000 0.307 21 V C -0.870 175.404 176.094 0.300 0.000 1.166 21 V CA -0.649 61.711 62.300 0.100 0.000 0.974 21 V CB 2.219 34.040 31.823 -0.004 0.000 1.040 21 V HN 0.492 nan 8.190 nan 0.000 0.428 22 D N 2.542 123.098 120.400 0.260 0.000 2.163 22 D HA 0.734 5.374 4.640 -0.000 0.000 0.248 22 D C -0.670 175.692 176.300 0.103 0.000 1.035 22 D CA -0.110 54.019 54.000 0.214 0.000 0.872 22 D CB 2.682 43.623 40.800 0.235 0.000 1.183 22 D HN 0.351 nan 8.370 nan 0.000 0.445 23 L N 1.232 122.498 121.223 0.072 0.000 2.397 23 L HA 0.608 4.948 4.340 -0.000 0.000 0.251 23 L C -1.857 175.020 176.870 0.011 0.000 1.064 23 L CA -0.667 54.192 54.840 0.032 0.000 0.859 23 L CB 2.269 44.345 42.059 0.029 0.000 1.468 23 L HN 0.157 nan 8.230 nan 0.000 0.411 24 V N 2.892 122.798 119.914 -0.013 0.000 2.569 24 V HA 0.552 4.672 4.120 -0.000 0.000 0.301 24 V C -0.710 175.362 176.094 -0.036 0.000 1.044 24 V CA -0.369 61.912 62.300 -0.031 0.000 0.874 24 V CB 1.714 33.502 31.823 -0.058 0.000 1.002 24 V HN 0.637 nan 8.190 nan 0.000 0.424 25 L N 5.063 126.269 121.223 -0.028 0.000 2.342 25 L HA 0.832 5.172 4.340 -0.000 0.000 0.271 25 L C -0.298 176.588 176.870 0.026 0.000 1.008 25 L CA -0.465 54.362 54.840 -0.020 0.000 0.818 25 L CB 2.110 44.148 42.059 -0.034 0.000 1.296 25 L HN 0.813 nan 8.230 nan 0.000 0.427 26 E N 0.564 120.795 120.200 0.051 0.000 2.372 26 E HA 0.463 4.813 4.350 -0.000 0.000 0.279 26 E C 0.278 176.914 176.600 0.061 0.000 0.946 26 E CA -0.565 55.922 56.400 0.144 0.000 0.769 26 E CB 1.491 31.394 29.700 0.339 0.000 1.230 26 E HN 0.579 nan 8.360 nan 0.000 0.442 27 G N 3.368 112.190 108.800 0.037 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 0.715 175.615 174.900 -0.000 0.000 0.884 27 G CA 1.654 46.759 45.100 0.009 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 -0.002 0.000 2.344 28 D HA 0.242 4.882 4.640 -0.000 0.000 0.242 28 D C 1.163 177.454 176.300 -0.015 0.000 1.159 28 D CA 0.756 54.750 54.000 -0.011 0.000 0.859 28 D CB -0.457 40.337 40.800 -0.009 0.000 0.925 28 D HN 0.590 nan 8.370 nan 0.000 0.510 29 S N -1.558 114.133 115.700 -0.015 0.000 2.690 29 S HA 0.657 5.127 4.470 -0.000 0.000 0.291 29 S C -0.260 174.306 174.600 -0.056 0.000 1.138 29 S CA -0.917 57.263 58.200 -0.033 0.000 1.013 29 S CB 1.808 64.992 63.200 -0.026 0.000 1.053 29 S HN 0.322 nan 8.310 nan 0.000 0.539 30 c N 0.690 119.237 118.600 -0.089 0.000 3.080 30 c HA 0.883 5.453 4.570 -0.000 0.000 0.307 30 c C -1.311 172.685 174.090 -0.158 0.000 1.311 30 c CA -0.148 56.113 56.329 -0.113 0.000 1.533 30 c CB 1.277 43.708 42.510 -0.131 0.000 1.970 30 c HN 0.871 nan 8.230 nan 0.000 0.467 31 V N 2.734 122.556 119.914 -0.154 0.000 2.733 31 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 31 V C -0.283 175.696 176.094 -0.191 0.000 1.084 31 V CA -0.210 61.974 62.300 -0.195 0.000 0.905 31 V CB 2.400 34.153 31.823 -0.117 0.000 1.010 31 V HN 0.981 nan 8.190 nan 0.000 0.424 32 T N 6.268 120.622 114.554 -0.334 0.000 2.795 32 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 32 T C -0.381 174.228 174.700 -0.150 0.000 0.980 32 T CA -0.122 61.826 62.100 -0.253 0.000 1.012 32 T CB 0.908 69.493 68.868 -0.472 0.000 0.936 32 T HN 0.395 nan 8.240 nan 0.000 0.457 33 I N 3.504 124.030 120.570 -0.075 0.000 2.465 33 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 33 I C -0.284 175.803 176.117 -0.050 0.000 1.014 33 I CA -0.732 60.541 61.300 -0.045 0.000 1.093 33 I CB 1.762 39.746 38.000 -0.027 0.000 1.267 33 I HN 0.389 nan 8.210 nan 0.000 0.431 34 M N 5.006 124.583 119.600 -0.038 0.000 2.528 34 M HA 0.591 5.071 4.480 -0.000 0.000 0.321 34 M C -0.781 175.488 176.300 -0.052 0.000 1.153 34 M CA -0.456 54.815 55.300 -0.048 0.000 0.951 34 M CB 2.364 34.943 32.600 -0.035 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 -0.053 0.000 2.626 35 S HA 0.463 4.933 4.470 -0.000 0.000 0.275 35 S C -1.063 173.509 174.600 -0.048 0.000 1.175 35 S CA -1.197 56.969 58.200 -0.057 0.000 0.982 35 S CB 1.459 64.625 63.200 -0.057 0.000 1.093 35 S HN 0.630 nan 8.310 nan 0.000 0.472 36 K N 2.254 122.625 120.400 -0.048 0.000 2.578 36 K HA -0.038 4.282 4.320 -0.000 0.000 0.279 36 K C 0.137 176.718 176.600 -0.032 0.000 0.983 36 K CA 1.359 57.623 56.287 -0.039 0.000 1.078 36 K CB -0.460 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 1.653 122.036 120.400 -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 1.259 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 -0.607 119.779 120.400 -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 -1.823 54.451 56.287 -0.021 0.000 0.834 38 K CB 2.593 35.081 32.500 -0.021 0.000 1.365 38 K HN -0.263 nan 8.250 nan 0.000 0.437 39 P HA -0.026 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 0.055 63.103 63.100 -0.086 0.000 0.781 39 P CB 0.398 31.984 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 0.359 175.053 174.700 -0.010 0.000 1.005 40 T CA -0.344 61.692 62.100 -0.107 0.000 1.061 40 T CB 0.151 68.845 68.868 -0.290 0.000 1.007 40 T HN 0.326 nan 8.240 nan 0.000 0.502 41 I N -1.442 119.147 120.570 0.032 0.000 3.191 41 I HA 0.736 4.906 4.170 -0.000 0.000 0.313 41 I C -1.760 174.449 176.117 0.154 0.000 1.193 41 I CA -1.242 60.109 61.300 0.084 0.000 0.968 41 I CB 2.816 40.814 38.000 -0.004 0.000 1.262 41 I HN 0.291 nan 8.210 nan 0.000 0.456 42 D N 2.832 123.337 120.400 0.175 0.000 2.549 42 D HA 0.513 5.153 4.640 -0.000 0.000 0.251 42 D C -0.682 175.668 176.300 0.083 0.000 1.153 42 D CA -0.162 53.921 54.000 0.138 0.000 0.861 42 D CB 2.740 43.660 40.800 0.200 0.000 1.207 42 D HN 0.322 nan 8.370 nan 0.000 0.543 43 V N 2.498 122.435 119.914 0.038 0.000 2.481 43 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 43 V C 0.165 176.256 176.094 -0.005 0.000 1.042 43 V CA -0.460 61.865 62.300 0.043 0.000 0.928 43 V CB 1.711 33.566 31.823 0.053 0.000 0.986 43 V HN 0.424 nan 8.190 nan 0.000 0.462 44 K N 4.705 125.094 120.400 -0.018 0.000 2.550 44 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 44 K C -1.357 175.206 176.600 -0.062 0.000 0.943 44 K CA -0.673 55.586 56.287 -0.046 0.000 0.806 44 K CB 2.104 34.570 32.500 -0.057 0.000 1.289 44 K HN 0.694 nan 8.250 nan 0.000 0.435 45 M N 6.604 126.173 119.600 -0.052 0.000 2.108 45 M HA 0.154 4.634 4.480 -0.000 0.000 0.354 45 M C 0.143 176.417 176.300 -0.044 0.000 1.229 45 M CA -0.395 54.876 55.300 -0.050 0.000 1.081 45 M CB 1.042 33.624 32.600 -0.030 0.000 1.606 45 M HN 0.824 nan 8.290 nan 0.000 0.467 46 M N 2.746 122.309 119.600 -0.061 0.000 2.257 46 M HA 0.124 4.604 4.480 -0.000 0.000 0.260 46 M C 0.523 176.799 176.300 -0.039 0.000 1.102 46 M CA 1.139 56.401 55.300 -0.063 0.000 1.169 46 M CB -0.880 31.658 32.600 -0.105 0.000 1.323 46 M HN 0.624 nan 8.290 nan 0.000 0.447 47 N N -0.424 118.261 118.700 -0.025 0.000 2.284 47 N HA 0.527 5.267 4.740 -0.000 0.000 0.289 47 N C -1.759 173.768 175.510 0.030 0.000 1.179 47 N CA -0.257 52.785 53.050 -0.014 0.000 0.774 47 N CB 1.854 40.313 38.487 -0.047 0.000 1.548 47 N HN 0.005 nan 8.380 nan 0.000 0.473 48 M N 1.611 121.218 119.600 0.012 0.000 2.134 48 M HA 0.466 4.946 4.480 -0.000 0.000 0.310 48 M C -1.016 175.235 176.300 -0.082 0.000 0.966 48 M CA -0.469 54.824 55.300 -0.011 0.000 0.922 48 M CB 1.900 34.541 32.600 0.067 0.000 1.537 48 M HN 0.312 nan 8.290 nan 0.000 0.424 49 E N 1.469 121.578 120.200 -0.152 0.000 2.408 49 E HA 0.734 5.084 4.350 -0.000 0.000 0.275 49 E C -1.236 175.281 176.600 -0.137 0.000 0.935 49 E CA -1.001 55.328 56.400 -0.119 0.000 0.775 49 E CB 2.700 32.341 29.700 -0.098 0.000 1.277 49 E HN 0.717 nan 8.360 nan 0.000 0.455 50 A N 1.168 123.935 122.820 -0.089 0.000 2.322 50 A HA 0.585 4.905 4.320 -0.000 0.000 0.327 50 A C -0.066 177.481 177.584 -0.062 0.000 1.394 50 A CA -0.359 51.635 52.037 -0.071 0.000 0.921 50 A CB 0.237 19.219 19.000 -0.030 0.000 1.153 50 A HN 0.530 nan 8.150 nan 0.000 0.523 51 A N 3.813 126.593 122.820 -0.067 0.000 3.282 51 A HA 0.550 4.870 4.320 -0.000 0.000 0.287 51 A C 0.177 177.738 177.584 -0.039 0.000 1.366 51 A CA -0.518 51.486 52.037 -0.055 0.000 1.069 51 A CB -0.499 18.466 19.000 -0.058 0.000 1.109 51 A HN 0.750 nan 8.150 nan 0.000 0.638 52 N N 0.179 118.881 118.700 0.004 0.000 3.849 52 N HA -0.014 4.726 4.740 -0.000 0.000 0.109 52 N C -0.820 174.712 175.510 0.035 0.000 0.848 52 N CA -0.120 52.938 53.050 0.015 0.000 3.154 52 N CB -0.836 37.654 38.487 0.005 0.000 1.283 52 N HN 0.365 nan 8.380 nan 0.000 0.806 53 L N 0.746 122.005 121.223 0.060 0.000 2.479 53 L HA 0.808 5.148 4.340 -0.000 0.000 0.249 53 L C 0.762 177.677 176.870 0.075 0.000 1.178 53 L CA -0.358 54.531 54.840 0.080 0.000 0.811 53 L CB 0.781 42.917 42.059 0.129 0.000 1.187 53 L HN 0.310 nan 8.230 nan 0.000 0.480 54 A N 0.584 123.448 122.820 0.074 0.000 2.455 54 A HA 0.402 4.722 4.320 -0.000 0.000 0.300 54 A C -0.765 176.856 177.584 0.061 0.000 1.040 54 A CA -0.573 51.504 52.037 0.066 0.000 0.697 54 A CB 1.516 20.551 19.000 0.059 0.000 1.265 54 A HN 0.716 nan 8.150 nan 0.000 0.407 55 E N 0.873 121.105 120.200 0.054 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 0.036 0.000 1.110 55 E CA -0.052 56.370 56.400 0.035 0.000 0.929 55 E CB 0.783 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 1.834 121.751 119.914 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 0.178 120.693 120.500 0.024 0.000 2.846 57 R HA 0.736 5.076 4.340 -0.000 0.000 0.263 57 R C -1.797 174.528 176.300 0.042 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 0.127 nan 8.270 nan 0.000 0.465 58 S N 0.805 116.461 115.700 -0.074 0.000 2.357 58 S HA 0.306 4.776 4.470 -0.000 0.000 0.209 58 S C -1.705 172.901 174.600 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 63.185 63.200 0.085 0.000 1.266 58 S HN 0.408 nan 8.310 nan 0.000 0.410 59 Y N 0.760 121.190 120.300 0.217 0.000 2.309 59 Y HA 0.469 5.019 4.550 -0.000 0.000 0.327 59 Y C 0.971 177.008 175.900 0.228 0.000 1.172 59 Y CA -0.527 57.698 58.100 0.208 0.000 1.280 59 Y CB 0.536 39.083 38.460 0.144 0.000 1.234 59 Y HN 0.535 nan 8.280 nan 0.000 0.512 60 c N 2.205 121.037 118.600 0.386 0.000 2.486 60 c HA 0.543 5.113 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 -1.144 55.378 56.329 0.321 0.000 1.911 60 c CB 0.931 43.593 42.510 0.253 0.000 2.340 60 c HN 0.672 nan 8.230 nan 0.000 0.511 61 Y N 1.235 121.618 120.300 0.137 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 -0.596 57.565 58.100 0.101 0.000 1.078 61 Y CB 1.141 39.654 38.460 0.088 0.000 1.193 61 Y HN 0.382 nan 8.280 nan 0.000 0.452 62 L N 1.708 122.926 121.223 -0.008 0.000 2.283 62 L HA 0.823 5.163 4.340 -0.000 0.000 0.259 62 L C 0.159 176.968 176.870 -0.100 0.000 1.027 62 L CA -0.521 54.276 54.840 -0.072 0.000 0.828 62 L CB 1.692 43.621 42.059 -0.218 0.000 1.380 62 L HN 0.745 nan 8.230 nan 0.000 0.425 63 A N -0.298 122.425 122.820 -0.161 0.000 2.538 63 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 63 A C 0.273 177.739 177.584 -0.197 0.000 2.355 63 A CA 0.804 52.759 52.037 -0.137 0.000 1.493 63 A CB -0.984 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 62.688 62.100 -0.209 0.000 2.724 64 T CB -0.851 67.878 68.868 -0.232 0.000 0.994 64 T HN 0.842 nan 8.240 nan 0.000 0.380 65 V N 3.054 122.903 119.914 -0.108 0.000 2.886 65 V HA 0.188 4.308 4.120 -0.000 0.000 0.368 65 V C 1.067 177.160 176.094 -0.002 0.000 1.313 65 V CA 0.015 62.290 62.300 -0.041 0.000 1.491 65 V CB 0.190 31.986 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 0.211 4.681 4.470 -0.000 0.000 0.234 66 S C 0.485 175.127 174.600 0.071 0.000 1.064 66 S CA -0.082 58.136 58.200 0.030 0.000 0.920 66 S CB 0.275 63.483 63.200 0.013 0.000 0.826 66 S HN 0.459 nan 8.310 nan 0.000 0.557 67 D N 1.948 122.435 120.400 0.146 0.000 2.372 67 D HA 0.500 5.140 4.640 -0.000 0.000 0.243 67 D C -0.265 176.107 176.300 0.119 0.000 1.121 67 D CA 0.286 54.403 54.000 0.195 0.000 0.898 67 D CB 0.969 42.055 40.800 0.477 0.000 1.202 67 D HN 0.306 nan 8.370 nan 0.000 0.428 68 L N 0.289 121.498 121.223 -0.024 0.000 2.283 68 L HA 0.612 4.952 4.340 -0.000 0.000 0.259 68 L C -0.113 176.632 176.870 -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 44.064 42.059 -0.044 0.000 1.380 68 L HN 0.246 nan 8.230 nan 0.000 0.425 69 S N -0.525 115.061 115.700 -0.190 0.000 2.543 69 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 69 S C -1.016 173.502 174.600 -0.136 0.000 1.149 69 S CA -0.607 57.469 58.200 -0.206 0.000 0.866 69 S CB 2.116 65.121 63.200 -0.325 0.000 1.111 69 S HN 0.742 nan 8.310 nan 0.000 0.457 70 T N -0.447 114.041 114.554 -0.111 0.000 3.318 70 T HA 0.376 4.726 4.350 -0.000 0.000 0.304 70 T C -0.945 173.715 174.700 -0.067 0.000 1.051 70 T CA -0.818 61.234 62.100 -0.081 0.000 1.546 70 T CB 0.407 69.236 68.868 -0.065 0.000 0.875 70 T HN 0.317 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 0.612 4.932 4.320 -0.000 0.000 0.286 71 K C 0.220 176.800 176.600 -0.034 0.000 1.062 71 K CA -0.075 56.175 56.287 -0.062 0.000 1.000 71 K CB -0.222 32.229 32.500 -0.082 0.000 0.954 71 K HN 0.766 nan 8.250 nan 0.000 0.470 72 A N 3.315 126.122 122.820 -0.021 0.000 2.310 72 A HA 0.763 5.083 4.320 -0.000 0.000 0.299 72 A C -0.742 176.841 177.584 -0.002 0.000 1.147 72 A CA -0.259 51.774 52.037 -0.007 0.000 0.818 72 A CB 0.961 19.962 19.000 0.002 0.000 1.096 72 A HN 0.830 nan 8.150 nan 0.000 0.495 73 A N 1.307 124.128 122.820 0.002 0.000 2.381 73 A HA 0.563 4.883 4.320 -0.000 0.000 0.299 73 A C -0.301 177.284 177.584 0.002 0.000 1.049 73 A CA -0.381 51.658 52.037 0.004 0.000 0.715 73 A CB 0.486 19.490 19.000 0.008 0.000 1.222 73 A HN 0.970 nan 8.150 nan 0.000 0.428 74 c N 2.818 121.417 118.600 -0.001 0.000 2.656 74 c HA 0.434 5.004 4.570 -0.000 0.000 0.391 74 c C -1.929 172.154 174.090 -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 0.076 nan 4.420 nan 0.000 0.266 75 P C 0.521 177.812 177.300 -0.015 0.000 1.195 75 P CA 1.304 64.394 63.100 -0.017 0.000 0.768 75 P CB 0.366 32.048 31.700 -0.029 0.000 0.838 76 T N 1.493 116.042 114.554 -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 1.469 63.566 62.100 -0.006 0.000 3.021 76 T CB -1.207 67.656 68.868 -0.008 0.000 2.356 76 T HN 0.331 nan 8.240 nan 0.000 1.220 77 M N 0.603 120.201 119.600 -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 56.531 55.300 -0.001 0.000 1.046 77 M CB -0.873 31.726 32.600 -0.001 0.000 1.532 77 M HN 0.713 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 -0.477 174.428 174.900 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 -0.033 120.173 120.200 0.011 0.000 2.322 79 E HA 0.579 4.929 4.350 -0.000 0.000 0.257 79 E C 0.383 177.000 176.600 0.029 0.000 1.155 79 E CA -0.137 56.273 56.400 0.018 0.000 0.936 79 E CB 1.324 31.036 29.700 0.020 0.000 1.130 79 E HN 1.090 nan 8.360 nan 0.000 0.465 80 A N 1.326 124.167 122.820 0.034 0.000 2.331 80 A HA 0.357 4.677 4.320 -0.000 0.000 0.320 80 A C -1.435 176.195 177.584 0.076 0.000 1.138 80 A CA -0.469 51.591 52.037 0.039 0.000 0.790 80 A CB 0.667 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 2.638 81 H HA 0.414 4.970 4.556 -0.000 0.000 0.317 81 H C -0.540 174.774 175.328 -0.023 0.000 1.006 81 H CA -0.481 55.556 56.048 -0.017 0.000 1.222 81 H CB 0.675 30.429 29.762 -0.013 0.000 1.419 81 H HN 0.607 nan 8.280 nan 0.000 0.489 82 N N 3.598 122.021 118.700 -0.461 0.000 2.472 82 N HA -0.014 4.726 4.740 -0.000 0.000 0.277 82 N C 0.315 175.464 175.510 -0.602 0.000 1.081 82 N CA -0.041 52.763 53.050 -0.410 0.000 0.973 82 N CB 0.954 39.297 38.487 -0.241 0.000 1.105 82 N HN 0.752 nan 8.380 nan 0.000 0.470 83 D N 1.988 122.155 120.400 -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 1.059 54.913 54.000 -0.243 0.000 0.857 83 D CB 0.365 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 1.332 177.927 176.600 -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 -0.607 119.863 120.500 -0.049 0.000 2.476 85 R HA 0.173 4.513 4.340 -0.000 0.000 0.276 85 R C 1.363 177.700 176.300 0.061 0.000 0.941 85 R CA 0.342 56.448 56.100 0.010 0.000 1.088 85 R CB 0.410 30.720 30.300 0.016 0.000 1.216 85 R HN 0.095 nan 8.270 nan 0.000 0.533 86 A N 0.166 123.020 122.820 0.058 0.000 1.930 86 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 86 A C 0.604 178.204 177.584 0.026 0.000 1.176 86 A CA 1.010 53.082 52.037 0.058 0.000 0.632 86 A CB 0.080 19.116 19.000 0.059 0.000 0.819 86 A HN 0.360 nan 8.150 nan 0.000 0.445 87 D N -1.901 118.514 120.400 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 -1.749 52.246 54.000 -0.008 0.000 0.851 87 D CB 1.850 42.649 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 63.386 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 -1.576 121.175 122.820 -0.114 0.000 1.986 89 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 89 A C 0.687 177.895 177.584 -0.628 0.000 1.171 89 A CA 1.551 53.414 52.037 -0.290 0.000 0.640 89 A CB -0.707 18.246 19.000 -0.078 0.000 0.811 89 A HN 0.207 nan 8.150 nan 0.000 0.451 90 F N -2.850 117.079 119.950 -0.035 0.000 2.664 90 F HA 0.498 5.025 4.527 -0.000 0.000 0.317 90 F C -0.457 175.318 175.800 -0.041 0.000 1.108 90 F CA -1.068 56.921 58.000 -0.018 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 -0.533 119.493 119.914 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 -0.971 61.364 62.300 0.058 0.000 0.857 91 V CB 0.432 32.264 31.823 0.016 0.000 0.985 91 V HN 0.791 nan 8.190 nan 0.000 0.443 92 c N 4.813 123.428 118.600 0.025 0.000 2.397 92 c HA 0.860 5.430 4.570 -0.000 0.000 0.343 92 c C 0.303 174.394 174.090 0.001 0.000 1.188 92 c CA -0.602 55.733 56.329 0.009 0.000 1.992 92 c CB 1.203 43.707 42.510 -0.009 0.000 2.358 92 c HN 1.020 nan 8.230 nan 0.000 0.518 93 R N 1.047 121.547 120.500 -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 -0.401 55.696 56.100 -0.004 0.000 0.945 93 R CB 1.593 31.893 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 -0.604 55.195 55.803 -0.006 0.000 0.895 94 Q CB 1.871 30.608 28.738 -0.002 0.000 1.218 94 Q HN 0.778 nan 8.270 nan 0.000 0.470 95 G N -0.600 108.199 108.800 -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 -1.473 173.431 174.900 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 -2.632 117.290 119.914 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 1.436 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 2.192 122.122 119.914 0.027 0.000 2.588 97 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 97 V C -0.582 175.539 176.094 0.045 0.000 1.042 97 V CA -0.466 61.858 62.300 0.039 0.000 0.877 97 V CB 1.754 33.604 31.823 0.046 0.000 0.996 97 V HN 0.985 nan 8.190 nan 0.000 0.425 98 D N 5.377 125.807 120.400 0.051 0.000 2.401 98 D HA 0.389 5.029 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 0.912 41.741 40.800 0.049 0.000 1.147 98 D HN 0.727 nan 8.370 nan 0.000 0.478 99 R N 0.527 121.088 120.500 0.101 0.000 2.907 99 R HA 0.726 5.066 4.340 -0.000 0.000 0.266 99 R C -0.120 176.259 176.300 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 -1.181 107.628 108.800 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 44.678 45.100 -0.449 0.000 1.076 100 G HN 0.408 nan 8.290 nan 0.000 0.485 101 W N 1.437 122.328 121.300 -0.682 0.000 2.332 101 W HA 0.026 4.686 4.660 0.000 0.000 0.321 101 W C 2.730 179.264 176.519 0.026 0.000 1.219 101 W CA 2.096 59.328 57.345 -0.189 0.000 1.277 101 W CB -1.552 27.933 29.460 0.042 0.000 1.161 101 W HN 0.780 nan 8.180 nan 0.000 0.476 102 G N 0.991 110.063 108.800 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 0.627 175.626 174.900 0.164 0.000 1.130 102 G CA 1.705 46.974 45.100 0.282 0.000 0.758 102 G HN 0.479 nan 8.290 nan 0.000 0.608 103 N N -2.020 116.761 118.700 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 0.373 53.471 53.050 0.081 0.000 0.906 103 N CB 0.756 39.286 38.487 0.072 0.000 1.284 103 N HN 0.442 nan 8.380 nan 0.000 0.488 104 G N -0.672 108.162 108.800 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 0.224 175.140 174.900 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 0.691 57.006 56.329 -0.023 0.000 2.154 105 c CB 0.703 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 3.638 112.438 108.800 -0.001 0.000 2.408 106 G HA2 0.079 4.039 3.960 -0.000 0.000 0.217 106 G HA3 0.079 4.039 3.960 -0.000 0.000 0.217 106 G C 0.474 175.327 174.900 -0.079 0.000 1.150 106 G CA 0.711 45.851 45.100 0.068 0.000 0.776 106 G HN 0.671 nan 8.290 nan 0.000 0.542 107 L N -1.181 119.901 121.223 -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 1.717 43.696 42.059 -0.134 0.000 1.331 107 L HN -0.082 nan 8.230 nan 0.000 0.450 108 F N 0.057 119.871 119.950 -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 -0.284 0.000 1.128 108 F HN 0.543 nan 8.300 nan 0.000 0.466 109 G N 2.415 111.285 108.800 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 -1.275 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 0.641 121.056 120.400 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 0.424 56.723 56.287 0.020 0.000 0.974 110 K CB 0.854 33.363 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 -0.276 174.630 174.900 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 0.508 4.978 4.470 -0.000 0.000 0.270 112 S C 0.006 174.609 174.600 0.004 0.000 1.346 112 S CA -0.141 58.062 58.200 0.006 0.000 1.018 112 S CB 0.091 63.296 63.200 0.008 0.000 0.899 112 S HN 0.403 nan 8.310 nan 0.000 0.542 113 I N 2.099 122.670 120.570 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 -0.408 60.888 61.300 -0.007 0.000 1.050 113 I CB 2.268 40.264 38.000 -0.007 0.000 1.301 113 I HN 0.671 nan 8.210 nan 0.000 0.425 114 D N 4.797 125.184 120.400 -0.023 0.000 2.330 114 D HA 0.283 4.923 4.640 -0.000 0.000 0.249 114 D C -0.237 176.031 176.300 -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 41.882 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 0.116 174.780 174.700 -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 70.017 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 0.910 5.480 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 0.852 43.306 42.510 -0.092 0.000 1.842 116 c HN 1.315 nan 8.230 nan 0.000 0.477 117 A N 1.705 124.652 122.820 0.212 0.000 2.384 117 A HA 0.866 5.186 4.320 -0.000 0.000 0.312 117 A C -0.837 177.094 177.584 0.579 0.000 1.113 117 A CA -0.581 51.664 52.037 0.347 0.000 0.779 117 A CB 1.145 20.259 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 0.613 4.933 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 -0.158 56.030 56.287 -0.165 0.000 0.924 118 K CB 0.610 32.807 32.500 -0.505 0.000 1.028 118 K HN 0.502 nan 8.250 nan 0.000 0.466 119 F N 1.390 121.187 119.950 -0.255 0.000 2.607 119 F HA 0.548 5.075 4.527 0.000 0.000 0.322 119 F C -1.161 174.537 175.800 -0.171 0.000 1.176 119 F CA -0.204 57.694 58.000 -0.170 0.000 0.977 119 F CB 1.870 40.781 39.000 -0.149 0.000 1.242 119 F HN 0.640 nan 8.300 nan 0.000 0.465 120 A N 3.184 125.857 122.820 -0.245 0.000 2.594 120 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 120 A C -1.595 175.877 177.584 -0.187 0.000 1.105 120 A CA -0.735 51.235 52.037 -0.113 0.000 0.694 120 A CB 1.304 20.226 19.000 -0.130 0.000 1.291 120 A HN 0.888 nan 8.150 nan 0.000 0.410 121 c N -0.049 118.524 118.600 -0.045 0.000 2.397 121 c HA 0.825 5.395 4.570 -0.000 0.000 0.343 121 c C 1.297 175.379 174.090 -0.012 0.000 1.188 121 c CA 0.373 56.693 56.329 -0.014 0.000 1.992 121 c CB 1.374 43.937 42.510 0.089 0.000 2.358 121 c HN 0.906 nan 8.230 nan 0.000 0.518 122 S N 0.748 116.455 115.700 0.011 0.000 2.885 122 S HA 0.220 4.690 4.470 -0.000 0.000 0.172 122 S C 0.360 175.003 174.600 0.071 0.000 0.703 122 S CA 0.597 58.815 58.200 0.029 0.000 0.820 122 S CB -0.197 63.018 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 0.111 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 0.170 0.000 1.005 123 T CA -0.610 61.567 62.100 0.129 0.000 0.955 123 T CB -0.017 68.929 68.868 0.129 0.000 0.970 123 T HN 0.078 nan 8.240 nan 0.000 0.496 124 K N 2.993 123.481 120.400 0.147 0.000 2.273 124 K HA 0.434 4.754 4.320 -0.000 0.000 0.287 124 K C 0.498 177.208 176.600 0.184 0.000 1.089 124 K CA -0.542 55.848 56.287 0.171 0.000 0.909 124 K CB 0.844 33.424 32.500 0.134 0.000 1.123 124 K HN 0.734 nan 8.250 nan 0.000 0.473 125 A N 5.914 128.880 122.820 0.245 0.000 3.052 125 A HA 0.089 4.409 4.320 -0.000 0.000 0.266 125 A C 0.690 178.435 177.584 0.269 0.000 1.855 125 A CA -0.494 51.695 52.037 0.253 0.000 1.473 125 A CB -1.283 17.907 19.000 0.316 0.000 1.038 125 A HN 0.837 nan 8.150 nan 0.000 0.619 126 I N -1.245 119.429 120.570 0.175 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 0.054 0.000 1.226 126 I CA 0.210 61.584 61.300 0.124 0.000 1.413 126 I CB 0.399 38.445 38.000 0.077 0.000 1.352 126 I HN 0.335 nan 8.210 nan 0.000 0.597 127 G N 3.715 112.508 108.800 -0.012 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 -1.140 173.619 174.900 -0.235 0.000 1.421 127 G CA -1.017 43.932 45.100 -0.252 0.000 0.902 127 G HN 0.714 nan 8.290 nan 0.000 0.501 128 R N -0.696 119.659 120.500 -0.242 0.000 2.906 128 R HA 0.830 5.170 4.340 -0.000 0.000 0.258 128 R C -0.087 176.245 176.300 0.054 0.000 1.156 128 R CA -0.811 55.236 56.100 -0.089 0.000 0.996 128 R CB 0.699 30.978 30.300 -0.034 0.000 1.259 128 R HN 0.713 nan 8.270 nan 0.000 0.462 129 T N -1.650 112.979 114.554 0.124 0.000 2.950 129 T HA 0.724 5.074 4.350 -0.000 0.000 0.288 129 T C 0.038 174.794 174.700 0.095 0.000 1.035 129 T CA -0.803 61.403 62.100 0.176 0.000 1.028 129 T CB 0.965 69.942 68.868 0.182 0.000 1.109 129 T HN 0.377 nan 8.240 nan 0.000 0.514 130 I N 1.969 122.581 120.570 0.070 0.000 2.623 130 I HA 0.242 4.412 4.170 -0.000 0.000 0.275 130 I C -0.338 175.798 176.117 0.032 0.000 1.108 130 I CA -0.765 60.565 61.300 0.049 0.000 1.120 130 I CB 0.805 38.833 38.000 0.047 0.000 1.249 130 I HN 0.449 nan 8.210 nan 0.000 0.500 131 L N 5.041 126.282 121.223 0.030 0.000 2.514 131 L HA 0.091 4.431 4.340 -0.000 0.000 0.280 131 L C 1.522 178.403 176.870 0.018 0.000 1.223 131 L CA 0.022 54.875 54.840 0.021 0.000 0.864 131 L CB 0.238 42.310 42.059 0.021 0.000 1.118 131 L HN 0.554 nan 8.230 nan 0.000 0.494 132 K N 1.684 122.095 120.400 0.018 0.000 2.519 132 K HA -0.136 4.184 4.320 -0.000 0.000 0.196 132 K C 1.049 177.663 176.600 0.022 0.000 1.041 132 K CA 1.114 57.417 56.287 0.026 0.000 0.954 132 K CB 0.021 32.538 32.500 0.029 0.000 0.774 132 K HN 0.616 nan 8.250 nan 0.000 0.480 133 E N 0.219 120.418 120.200 -0.001 0.000 2.442 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 133 E C 0.777 177.366 176.600 -0.018 0.000 1.030 133 E CA 0.171 56.569 56.400 -0.003 0.000 0.869 133 E CB 0.204 29.905 29.700 0.002 0.000 0.857 133 E HN 0.247 nan 8.360 nan 0.000 0.505 134 N N 0.670 119.354 118.700 -0.027 0.000 2.336 134 N HA 0.038 4.778 4.740 -0.000 0.000 0.189 134 N C -0.133 175.328 175.510 -0.081 0.000 1.113 134 N CA 0.333 53.357 53.050 -0.042 0.000 0.858 134 N CB 0.620 39.089 38.487 -0.030 0.000 0.970 134 N HN 0.099 nan 8.380 nan 0.000 0.471 135 I N 1.351 121.859 120.570 -0.102 0.000 2.337 135 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 135 I C 0.478 176.429 176.117 -0.277 0.000 1.046 135 I CA -0.174 61.000 61.300 -0.211 0.000 1.324 135 I CB 0.273 38.154 38.000 -0.199 0.000 1.409 135 I HN -0.182 nan 8.210 nan 0.000 0.494 136 K N 5.696 125.883 120.400 -0.355 0.000 2.371 136 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 136 K C -1.610 174.733 176.600 -0.427 0.000 0.934 136 K CA -0.611 55.510 56.287 -0.277 0.000 0.798 136 K CB 1.967 34.387 32.500 -0.134 0.000 1.204 136 K HN 0.226 nan 8.250 nan 0.000 0.427 137 Y N 0.911 121.209 120.300 -0.003 0.000 2.487 137 Y HA 0.295 4.845 4.550 -0.000 0.000 0.337 137 Y C -0.229 175.640 175.900 -0.051 0.000 1.076 137 Y CA -0.693 57.396 58.100 -0.018 0.000 1.115 137 Y CB 1.927 40.392 38.460 0.007 0.000 1.235 137 Y HN 0.516 nan 8.280 nan 0.000 0.468 138 E N 1.896 122.146 120.200 0.084 0.000 2.267 138 E HA 0.516 4.866 4.350 -0.000 0.000 0.248 138 E C -1.809 174.691 176.600 -0.166 0.000 0.899 138 E CA -0.403 55.951 56.400 -0.076 0.000 0.764 138 E CB 1.021 30.669 29.700 -0.086 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 -0.383 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 -0.676 0.000 1.035 139 V CA -0.693 61.322 62.300 -0.476 0.000 0.896 139 V CB 1.480 33.036 31.823 -0.446 0.000 0.986 139 V HN 0.716 nan 8.190 nan 0.000 0.447 140 A N 6.046 128.676 122.820 -0.317 0.000 2.318 140 A HA 0.849 5.169 4.320 -0.000 0.000 0.317 140 A C -0.730 176.861 177.584 0.012 0.000 1.159 140 A CA -0.499 51.441 52.037 -0.162 0.000 0.799 140 A CB 0.637 19.599 19.000 -0.065 0.000 1.194 140 A HN 0.767 nan 8.150 nan 0.000 0.479 141 I N 2.580 123.239 120.570 0.147 0.000 2.404 141 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 141 I C -0.782 175.506 176.117 0.286 0.000 0.992 141 I CA -0.400 61.034 61.300 0.223 0.000 1.149 141 I CB 1.557 39.735 38.000 0.297 0.000 1.315 141 I HN 0.739 nan 8.210 nan 0.000 0.446 142 F N 7.471 127.456 119.950 0.058 0.000 2.523 142 F HA 0.720 5.247 4.527 -0.000 0.000 0.329 142 F C -1.006 174.774 175.800 -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 40.432 39.000 -0.244 0.000 1.218 142 F HN 0.026 nan 8.300 nan 0.000 0.480 143 V N 4.529 123.503 119.914 -1.566 0.000 2.483 143 V HA 0.187 4.307 4.120 -0.000 0.000 0.297 143 V C 0.025 175.115 176.094 -1.674 0.000 1.027 143 V CA -0.737 60.853 62.300 -1.184 0.000 0.855 143 V CB 1.364 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 3.804 122.340 119.070 -0.891 0.000 4.154 144 H HA 0.106 4.662 4.556 0.000 0.000 0.224 144 H C 1.018 176.218 175.328 -0.212 0.000 1.227 144 H CA 0.508 56.373 56.048 -0.304 0.000 1.274 144 H CB 0.180 29.925 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 -0.285 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 0.096 177.387 177.300 -0.014 0.000 1.168 146 P CA 0.659 63.633 63.100 -0.209 0.000 0.759 146 P CB 0.633 32.093 31.700 -0.399 0.000 0.782 147 T N -1.100 113.476 114.554 0.037 0.000 2.711 147 T HA 0.757 5.107 4.350 -0.000 0.000 0.302 147 T C -0.727 174.030 174.700 0.095 0.000 1.373 147 T CA -0.776 61.394 62.100 0.116 0.000 1.000 147 T CB 1.644 70.680 68.868 0.280 0.000 1.483 147 T HN 0.447 nan 8.240 nan 0.000 0.499 148 T N -2.173 112.447 114.554 0.110 0.000 2.883 148 T HA 0.577 4.927 4.350 -0.000 0.000 0.296 148 T C 1.190 175.940 174.700 0.083 0.000 1.117 148 T CA -0.275 61.871 62.100 0.077 0.000 1.006 148 T CB 1.265 70.173 68.868 0.066 0.000 1.191 148 T HN 0.506 nan 8.240 nan 0.000 0.508 149 V N 1.183 121.124 119.914 0.045 0.000 2.278 149 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 149 V C 2.657 178.788 176.094 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 0.016 0.000 0.646 149 V HN 1.061 nan 8.190 nan 0.000 0.447 150 E N 1.034 121.270 120.200 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 2.243 58.679 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 1.293 59.537 58.200 0.074 0.000 0.963 151 S CB -0.678 62.561 63.200 0.065 0.000 0.754 151 S HN 0.412 nan 8.310 nan 0.000 0.519 152 H N 1.351 120.427 119.070 0.009 0.000 2.421 152 H HA -0.017 4.539 4.556 -0.000 0.000 0.298 152 H C 2.002 177.290 175.328 -0.066 0.000 1.087 152 H CA 1.653 57.660 56.048 -0.068 0.000 1.330 152 H CB -0.510 29.182 29.762 -0.116 0.000 1.388 152 H HN 0.608 nan 8.280 nan 0.000 0.526 153 G N -0.127 108.739 108.800 0.110 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 0.582 175.669 174.900 0.313 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 0.599 119.397 118.700 0.163 0.000 2.405 154 N HA 0.010 4.750 4.740 -0.000 0.000 0.260 154 N C 0.693 176.139 175.510 -0.106 0.000 1.152 154 N CA -0.523 52.550 53.050 0.038 0.000 0.948 154 N CB 0.654 39.149 38.487 0.013 0.000 1.111 154 N HN 0.138 nan 8.380 nan 0.000 0.485 155 Y N 4.513 124.496 120.300 -0.528 0.000 2.181 155 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 155 Y C 2.008 177.661 175.900 -0.411 0.000 1.146 155 Y CA 1.644 59.171 58.100 -0.954 0.000 1.164 155 Y CB -0.302 37.625 38.460 -0.888 0.000 0.982 155 Y HN 0.534 nan 8.280 nan 0.000 0.515 156 S N -0.283 115.193 115.700 -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 -0.262 0.000 1.038 156 S CA 2.222 60.226 58.200 -0.326 0.000 1.080 156 S CB -1.162 61.948 63.200 -0.149 0.000 1.039 156 S HN 0.585 nan 8.310 nan 0.000 0.419 157 T N 2.710 117.179 114.554 -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 0.378 120.143 119.800 -0.060 0.000 2.061 158 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 158 Q C 2.738 178.716 176.000 -0.037 0.000 0.984 158 Q CA 1.096 56.925 55.803 0.042 0.000 0.846 158 Q CB -1.132 27.755 28.738 0.249 0.000 0.902 158 Q HN 0.483 nan 8.270 nan 0.000 0.421 159 V N 0.640 120.391 119.914 -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 64.196 62.300 -0.258 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 -0.087 108.639 108.800 -0.124 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 1.546 176.439 174.900 -0.012 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 0.325 123.152 122.820 0.011 0.000 2.235 161 A HA 0.323 4.643 4.320 -0.000 0.000 0.208 161 A C 1.718 179.356 177.584 0.090 0.000 1.172 161 A CA 1.874 53.944 52.037 0.056 0.000 0.786 161 A CB -0.946 18.105 19.000 0.084 0.000 0.804 161 A HN 1.578 nan 8.150 nan 0.000 0.479 162 T N -3.218 111.379 114.554 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 1.689 63.853 62.100 0.106 0.000 1.923 162 T CB -2.668 66.243 68.868 0.071 0.000 1.848 162 T HN 0.712 nan 8.240 nan 0.000 0.835 163 Q N -0.231 119.675 119.800 0.177 0.000 2.115 163 Q HA 0.664 5.004 4.340 -0.000 0.000 0.249 163 Q C 0.323 176.415 176.000 0.153 0.000 0.830 163 Q CA 0.190 56.069 55.803 0.126 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 -0.490 122.465 122.820 0.225 0.000 2.566 164 A HA 0.890 5.210 4.320 -0.000 0.000 0.290 164 A C -1.059 176.727 177.584 0.336 0.000 1.071 164 A CA -0.207 52.061 52.037 0.385 0.000 0.658 164 A CB 1.402 20.751 19.000 0.581 0.000 1.285 164 A HN 0.163 nan 8.150 nan 0.000 0.427 165 G N -0.470 108.599 108.800 0.449 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 -1.594 173.499 174.900 0.322 0.000 1.484 165 G CA -0.549 44.790 45.100 0.400 0.000 0.813 165 G HN 0.875 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 -0.046 0.000 0.936 166 R CB 0.694 30.906 30.300 -0.145 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 -0.042 0.000 2.639 167 F HA 0.771 5.298 4.527 -0.000 0.000 0.339 167 F C -0.450 175.273 175.800 -0.128 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 0.568 116.326 115.700 0.098 0.000 2.568 168 S HA 0.834 5.304 4.470 -0.000 0.000 0.302 168 S C -1.034 173.701 174.600 0.225 0.000 1.082 168 S CA -0.689 57.562 58.200 0.085 0.000 1.009 168 S CB 1.560 64.768 63.200 0.013 0.000 1.069 168 S HN 0.685 nan 8.310 nan 0.000 0.500 169 I N 1.924 122.628 120.570 0.223 0.000 2.509 169 I HA 0.553 4.723 4.170 -0.000 0.000 0.293 169 I C -0.148 176.088 176.117 0.198 0.000 1.020 169 I CA -0.409 61.041 61.300 0.249 0.000 1.088 169 I CB 2.537 40.725 38.000 0.314 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 0.146 0.000 2.896 170 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 170 T C -2.515 172.245 174.700 0.101 0.000 1.108 170 T CA -2.016 60.141 62.100 0.095 0.000 1.004 170 T CB 2.227 71.122 68.868 0.045 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 1.566 178.899 177.300 0.054 0.000 1.146 171 P CA 1.349 64.493 63.100 0.073 0.000 0.808 171 P CB -0.158 31.575 31.700 0.055 0.000 0.779 172 A N -0.110 122.737 122.820 0.044 0.000 1.845 172 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 172 A C 1.501 179.110 177.584 0.043 0.000 1.195 172 A CA 1.698 53.756 52.037 0.036 0.000 0.616 172 A CB -1.132 17.886 19.000 0.029 0.000 0.832 172 A HN 0.220 nan 8.150 nan 0.000 0.443 173 A N -0.972 121.881 122.820 0.055 0.000 2.709 173 A HA 0.628 4.948 4.320 -0.000 0.000 0.332 173 A C -2.203 175.432 177.584 0.085 0.000 1.241 173 A CA -1.116 50.959 52.037 0.063 0.000 0.782 173 A CB 0.553 19.593 19.000 0.066 0.000 1.109 173 A HN 0.138 nan 8.150 nan 0.000 0.472 174 P HA -0.038 nan 4.420 nan 0.000 0.239 174 P C 0.566 177.926 177.300 0.100 0.000 1.184 174 P CA 1.205 64.365 63.100 0.100 0.000 0.760 174 P CB 0.212 31.957 31.700 0.076 0.000 0.884 175 S N -2.166 113.585 115.700 0.085 0.000 2.806 175 S HA 0.722 5.192 4.470 -0.000 0.000 0.315 175 S C -1.242 173.419 174.600 0.101 0.000 1.127 175 S CA -0.709 57.532 58.200 0.067 0.000 0.918 175 S CB 1.640 64.852 63.200 0.019 0.000 1.240 175 S HN -0.013 nan 8.310 nan 0.000 0.552 176 Y N -1.032 119.157 120.300 -0.184 0.000 2.661 176 Y HA 0.417 4.967 4.550 -0.000 0.000 0.339 176 Y C -1.735 173.982 175.900 -0.305 0.000 1.186 176 Y CA -0.456 57.463 58.100 -0.302 0.000 1.137 176 Y CB 1.303 39.391 38.460 -0.621 0.000 1.354 176 Y HN 0.817 nan 8.280 nan 0.000 0.469 177 T N 6.119 119.968 114.554 -1.175 0.000 2.977 177 T HA 0.330 4.680 4.350 -0.000 0.000 0.346 177 T C -1.363 172.756 174.700 -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 68.665 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 -0.548 0.000 2.361 178 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 178 L C -0.028 176.821 176.870 -0.036 0.000 1.113 178 L CA -0.006 54.775 54.840 -0.099 0.000 0.849 178 L CB -0.034 42.163 42.059 0.230 0.000 1.155 178 L HN 0.347 nan 8.230 nan 0.000 0.452 179 K N 6.179 126.579 120.400 -0.001 0.000 2.172 179 K HA 0.461 4.781 4.320 -0.000 0.000 0.276 179 K C -0.602 176.049 176.600 0.085 0.000 1.013 179 K CA -0.235 56.065 56.287 0.020 0.000 0.913 179 K CB 1.017 33.517 32.500 -0.000 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 0.100 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 0.131 0.000 1.369 180 L CA -0.567 54.369 54.840 0.160 0.000 0.845 180 L CB 0.332 42.526 42.059 0.224 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 0.625 175.481 174.900 -0.074 0.000 1.273 181 G CA 0.638 45.717 45.100 -0.035 0.000 0.974 181 G HN 0.554 nan 8.290 nan 0.000 0.552 182 E N -0.111 119.977 120.200 -0.188 0.000 2.510 182 E HA -0.034 4.316 4.350 -0.000 0.000 0.202 182 E C 1.494 178.007 176.600 -0.146 0.000 1.072 182 E CA 0.853 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 -0.408 119.894 120.300 0.003 0.000 2.461 183 Y HA 0.193 4.743 4.550 -0.000 0.000 0.277 183 Y C 1.560 177.456 175.900 -0.008 0.000 1.182 183 Y CA 0.284 58.382 58.100 -0.002 0.000 1.276 183 Y CB -0.040 38.419 38.460 -0.003 0.000 1.087 183 Y HN 0.076 nan 8.280 nan 0.000 0.519 184 G N 1.267 110.129 108.800 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 -0.192 174.740 174.900 0.053 0.000 1.155 184 G CA 0.269 45.404 45.100 0.057 0.000 0.960 184 G HN 0.446 nan 8.290 nan 0.000 0.544 185 E N -2.364 117.858 120.200 0.037 0.000 2.409 185 E HA 0.592 4.942 4.350 -0.000 0.000 0.280 185 E C -1.563 175.039 176.600 0.004 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 0.853 120.765 119.914 -0.004 0.000 2.604 186 V HA 0.580 4.700 4.120 -0.000 0.000 0.305 186 V C -0.734 175.328 176.094 -0.054 0.000 1.043 186 V CA -0.546 61.756 62.300 0.004 0.000 0.888 186 V CB 2.092 33.946 31.823 0.051 0.000 0.995 186 V HN 0.813 nan 8.190 nan 0.000 0.429 187 T N 3.735 118.259 114.554 -0.050 0.000 2.892 187 T HA 0.451 4.801 4.350 -0.000 0.000 0.311 187 T C -0.318 174.357 174.700 -0.042 0.000 1.033 187 T CA -0.343 61.694 62.100 -0.105 0.000 0.991 187 T CB 1.232 70.036 68.868 -0.106 0.000 0.981 187 T HN 0.717 nan 8.240 nan 0.000 0.457 188 V N 0.427 120.318 119.914 -0.039 0.000 2.863 188 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 188 V C -0.395 175.715 176.094 0.026 0.000 1.061 188 V CA -0.416 61.910 62.300 0.043 0.000 1.024 188 V CB 1.552 33.467 31.823 0.154 0.000 1.049 188 V HN 0.705 nan 8.190 nan 0.000 0.471 189 D N 2.138 122.563 120.400 0.042 0.000 2.895 189 D HA 0.269 4.909 4.640 -0.000 0.000 0.350 189 D C -0.075 176.252 176.300 0.045 0.000 1.389 189 D CA -0.123 53.894 54.000 0.029 0.000 0.812 189 D CB 0.569 41.366 40.800 -0.005 0.000 1.164 189 D HN 0.754 nan 8.370 nan 0.000 0.455 190 c N 1.300 119.945 118.600 0.075 0.000 2.550 190 c HA -0.050 4.520 4.570 -0.000 0.000 0.406 190 c C 1.079 175.194 174.090 0.042 0.000 1.366 190 c CA 0.163 56.525 56.329 0.055 0.000 1.712 190 c CB -0.352 42.198 42.510 0.067 0.000 2.613 190 c HN 0.296 nan 8.230 nan 0.000 0.608 191 E N 3.597 123.807 120.200 0.016 0.000 2.121 191 E HA 0.176 4.526 4.350 -0.000 0.000 0.255 191 E C -1.877 174.735 176.600 0.020 0.000 0.906 191 E CA -1.379 55.037 56.400 0.025 0.000 0.745 191 E CB 0.946 30.656 29.700 0.016 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 -0.060 177.309 177.300 0.115 0.000 1.146 192 P CA 1.241 64.432 63.100 0.152 0.000 0.816 192 P CB -0.145 31.692 31.700 0.227 0.000 0.764 193 R N 0.183 120.723 120.500 0.067 0.000 2.638 193 R HA 0.248 4.588 4.340 -0.000 0.000 0.268 193 R C -0.056 176.277 176.300 0.055 0.000 1.006 193 R CA 0.438 56.574 56.100 0.061 0.000 1.088 193 R CB -0.197 30.128 30.300 0.042 0.000 0.950 193 R HN 0.075 nan 8.270 nan 0.000 0.419 194 S N 0.332 116.078 115.700 0.076 0.000 2.595 194 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 194 S C 0.148 174.812 174.600 0.107 0.000 1.145 194 S CA -0.596 57.660 58.200 0.093 0.000 0.825 194 S CB 1.292 64.545 63.200 0.089 0.000 1.107 194 S HN 0.631 nan 8.310 nan 0.000 0.461 195 G N 0.975 109.865 108.800 0.150 0.000 2.599 195 G HA2 0.457 4.417 3.960 -0.000 0.000 0.210 195 G HA3 0.457 4.417 3.960 -0.000 0.000 0.210 195 G C 0.942 175.924 174.900 0.136 0.000 1.177 195 G CA 0.065 45.258 45.100 0.155 0.000 0.835 195 G HN 1.840 nan 8.290 nan 0.000 0.575 196 I N -1.436 119.406 120.570 0.453 0.000 4.041 196 I HA -0.268 3.902 4.170 -0.000 0.000 0.130 196 I C -1.449 174.799 176.117 0.217 0.000 1.038 196 I CA 0.556 62.138 61.300 0.469 0.000 2.704 196 I CB -0.594 37.366 38.000 -0.066 0.000 1.425 196 I HN 0.089 nan 8.210 nan 0.000 0.339 197 D N 2.156 122.629 120.400 0.123 0.000 2.312 197 D HA 0.270 4.910 4.640 -0.000 0.000 0.252 197 D C -0.028 176.454 176.300 0.304 0.000 1.150 197 D CA 0.003 54.152 54.000 0.248 0.000 0.870 197 D CB 1.216 42.068 40.800 0.088 0.000 1.153 197 D HN 0.547 nan 8.370 nan 0.000 0.457 198 T N 2.328 117.048 114.554 0.277 0.000 2.937 198 T HA -0.063 4.287 4.350 -0.000 0.000 0.316 198 T C 1.638 176.360 174.700 0.037 0.000 1.079 198 T CA -0.432 61.721 62.100 0.089 0.000 1.131 198 T CB 0.239 69.091 68.868 -0.027 0.000 1.000 198 T HN 0.400 nan 8.240 nan 0.000 0.549 199 N N 2.318 121.020 118.700 0.004 0.000 2.405 199 N HA -0.186 4.554 4.740 -0.000 0.000 0.189 199 N C 1.760 177.183 175.510 -0.146 0.000 1.021 199 N CA 1.306 54.346 53.050 -0.017 0.000 0.891 199 N CB -0.663 37.810 38.487 -0.023 0.000 0.955 199 N HN 0.692 nan 8.380 nan 0.000 0.443 200 A N -0.422 122.211 122.820 -0.311 0.000 2.054 200 A HA -0.203 4.117 4.320 -0.000 0.000 0.223 200 A C 0.177 177.425 177.584 -0.560 0.000 1.169 200 A CA 1.033 52.778 52.037 -0.486 0.000 0.655 200 A CB -1.059 17.583 19.000 -0.596 0.000 0.812 200 A HN 0.448 nan 8.150 nan 0.000 0.462 201 Y N -2.297 117.950 120.300 -0.088 0.000 2.309 201 Y HA 0.465 5.015 4.550 -0.000 0.000 0.327 201 Y C 0.472 176.318 175.900 -0.090 0.000 1.172 201 Y CA -0.879 57.169 58.100 -0.085 0.000 1.280 201 Y CB 0.116 38.516 38.460 -0.100 0.000 1.234 201 Y HN 0.215 nan 8.280 nan 0.000 0.512 202 Y N 0.401 120.745 120.300 0.074 0.000 2.289 202 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 202 Y C 0.002 175.827 175.900 -0.125 0.000 1.324 202 Y CA -1.420 56.638 58.100 -0.069 0.000 1.478 202 Y CB 0.833 39.167 38.460 -0.209 0.000 1.378 202 Y HN 0.220 nan 8.280 nan 0.000 0.558 203 V N 3.844 123.776 119.914 0.031 0.000 2.259 203 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 203 V C -0.186 175.750 176.094 -0.263 0.000 1.051 203 V CA -0.680 61.547 62.300 -0.123 0.000 0.830 203 V CB 0.108 31.847 31.823 -0.139 0.000 1.080 203 V HN 0.594 nan 8.190 nan 0.000 0.467 204 M N 4.465 123.953 119.600 -0.185 0.000 2.188 204 M HA 0.354 4.834 4.480 -0.000 0.000 0.354 204 M C 0.113 176.365 176.300 -0.080 0.000 1.342 204 M CA 0.946 56.170 55.300 -0.126 0.000 1.117 204 M CB 0.698 33.328 32.600 0.050 0.000 1.670 204 M HN 0.571 nan 8.290 nan 0.000 0.466 205 T N 4.958 119.469 114.554 -0.072 0.000 2.809 205 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 205 T C -1.150 173.599 174.700 0.083 0.000 0.992 205 T CA -0.611 61.451 62.100 -0.062 0.000 0.957 205 T CB 0.890 69.661 68.868 -0.161 0.000 0.942 205 T HN 0.439 nan 8.240 nan 0.000 0.439 206 V N 3.457 123.449 119.914 0.131 0.000 2.385 206 V HA 0.602 4.722 4.120 -0.000 0.000 0.277 206 V C 1.116 177.284 176.094 0.123 0.000 1.012 206 V CA 0.031 62.419 62.300 0.147 0.000 0.832 206 V CB 0.482 32.413 31.823 0.181 0.000 1.028 206 V HN 1.183 nan 8.190 nan 0.000 0.436 207 G N 5.352 114.211 108.800 0.099 0.000 4.230 207 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.340 207 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.340 207 G C 0.933 175.885 174.900 0.087 0.000 1.315 207 G CA 1.468 46.618 45.100 0.084 0.000 1.033 207 G HN 0.624 nan 8.290 nan 0.000 0.741 208 T N 0.851 115.455 114.554 0.083 0.000 3.058 208 T HA 0.232 4.582 4.350 -0.000 0.000 0.247 208 T C 0.797 175.527 174.700 0.050 0.000 0.987 208 T CA 0.898 63.039 62.100 0.069 0.000 1.062 208 T CB 0.326 69.224 68.868 0.051 0.000 1.048 208 T HN 0.428 nan 8.240 nan 0.000 0.468 209 K N 3.334 123.772 120.400 0.063 0.000 2.278 209 K HA 0.343 4.663 4.320 -0.000 0.000 0.289 209 K C -0.310 176.218 176.600 -0.120 0.000 1.080 209 K CA 0.032 56.300 56.287 -0.031 0.000 0.934 209 K CB 0.433 33.033 32.500 0.167 0.000 1.093 209 K HN 0.094 nan 8.250 nan 0.000 0.459 210 T N 2.828 117.217 114.554 -0.276 0.000 2.899 210 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 210 T C -0.253 174.067 174.700 -0.634 0.000 1.033 210 T CA 0.032 61.977 62.100 -0.257 0.000 1.084 210 T CB 0.241 69.015 68.868 -0.157 0.000 0.979 210 T HN 0.226 nan 8.240 nan 0.000 0.532 211 F N 0.324 120.212 119.950 -0.104 0.000 2.685 211 F HA 0.588 5.115 4.527 -0.000 0.000 0.315 211 F C -0.872 174.853 175.800 -0.125 0.000 1.126 211 F CA -1.173 56.762 58.000 -0.109 0.000 0.950 211 F CB 1.443 40.377 39.000 -0.111 0.000 1.360 211 F HN 0.258 nan 8.300 nan 0.000 0.469 212 L N 3.076 124.348 121.223 0.082 0.000 2.318 212 L HA 0.725 5.065 4.340 -0.000 0.000 0.277 212 L C -0.786 176.063 176.870 -0.036 0.000 1.008 212 L CA -0.595 54.239 54.840 -0.010 0.000 0.846 212 L CB 1.002 43.014 42.059 -0.079 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 0.026 0.000 2.975 213 V HA 0.572 4.692 4.120 -0.000 0.000 0.318 213 V C 0.152 176.366 176.094 0.199 0.000 1.077 213 V CA -0.853 61.484 62.300 0.062 0.000 1.000 213 V CB 1.455 33.402 31.823 0.207 0.000 1.066 213 V HN 0.577 nan 8.190 nan 0.000 0.452 214 H N 2.814 122.069 119.070 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 0.375 0.000 1.046 214 H CA 0.130 56.379 56.048 0.334 0.000 1.470 214 H CB 1.060 30.996 29.762 0.290 0.000 1.483 214 H HN 0.653 nan 8.280 nan 0.000 0.548 215 R N 3.044 123.741 120.500 0.328 0.000 2.189 215 R HA -0.254 4.086 4.340 -0.000 0.000 0.252 215 R C 1.533 178.134 176.300 0.502 0.000 1.134 215 R CA 1.911 58.187 56.100 0.293 0.000 0.954 215 R CB -0.238 30.005 30.300 -0.095 0.000 0.890 215 R HN 0.650 nan 8.270 nan 0.000 0.443 216 E N -0.798 119.597 120.200 0.325 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 1.061 57.600 56.400 0.233 0.000 0.802 216 E CB -0.650 29.125 29.700 0.125 0.000 0.762 216 E HN 0.423 nan 8.360 nan 0.000 0.448 217 W N 0.747 122.160 121.300 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 1.983 59.418 57.345 0.151 0.000 1.241 217 W CB -0.403 29.170 29.460 0.189 0.000 1.142 217 W HN 0.131 nan 8.180 nan 0.000 0.520 218 F N 0.555 120.691 119.950 0.310 0.000 2.016 218 F HA -0.176 4.351 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 2.426 60.529 58.000 0.171 0.000 1.156 218 F CB -1.414 37.824 39.000 0.396 0.000 0.995 218 F HN -0.094 nan 8.300 nan 0.000 0.477 219 M N 0.994 120.587 119.600 -0.012 0.000 2.108 219 M HA -0.251 4.229 4.480 -0.000 0.000 0.257 219 M C 0.044 176.199 176.300 -0.242 0.000 1.071 219 M CA 1.866 57.044 55.300 -0.203 0.000 1.093 219 M CB -0.977 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 -0.028 40.703 40.800 -0.115 0.000 1.074 220 D HN 0.139 nan 8.370 nan 0.000 0.496 221 L N 0.329 121.276 121.223 -0.460 0.000 2.257 221 L HA 0.552 4.892 4.340 -0.000 0.000 0.257 221 L C -1.045 175.564 176.870 -0.436 0.000 1.033 221 L CA -0.753 53.715 54.840 -0.621 0.000 0.835 221 L CB 2.012 43.444 42.059 -1.045 0.000 1.398 221 L HN -0.112 nan 8.230 nan 0.000 0.429 222 N N 2.480 120.963 118.700 -0.361 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 0.053 38.478 38.487 -0.103 0.000 1.122 222 N HN 0.553 nan 8.380 nan 0.000 0.510 223 L N 2.390 123.622 121.223 0.015 0.000 2.724 223 L HA 0.417 4.757 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 -1.658 53.275 54.840 0.154 0.000 0.891 223 L CB 2.612 44.710 42.059 0.066 0.000 1.456 223 L HN 0.238 nan 8.230 nan 0.000 0.416 224 P HA 0.031 nan 4.420 nan 0.000 0.270 224 P C -1.430 176.100 177.300 0.383 0.000 1.221 224 P CA 0.154 63.384 63.100 0.217 0.000 0.788 224 P CB 0.319 32.102 31.700 0.139 0.000 0.904 225 W N -1.987 119.321 121.300 0.014 0.000 3.059 225 W HA 0.597 5.257 4.660 0.000 0.000 0.329 225 W C -1.965 174.519 176.519 -0.058 0.000 1.246 225 W CA -0.893 56.370 57.345 -0.138 0.000 1.190 225 W CB 0.249 29.438 29.460 -0.451 0.000 1.423 225 W HN 0.245 nan 8.180 nan 0.000 0.571 226 S N 0.666 116.464 115.700 0.163 0.000 2.562 226 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 226 S C 0.375 175.079 174.600 0.173 0.000 1.160 226 S CA -0.158 58.104 58.200 0.104 0.000 0.933 226 S CB 1.861 65.084 63.200 0.039 0.000 1.100 226 S HN 0.610 nan 8.310 nan 0.000 0.468 227 S N 2.593 118.410 115.700 0.194 0.000 2.363 227 S HA 0.240 4.710 4.470 -0.000 0.000 0.184 227 S C 1.345 176.001 174.600 0.093 0.000 1.256 227 S CA 0.545 58.832 58.200 0.144 0.000 1.818 227 S CB -0.666 62.618 63.200 0.141 0.000 0.781 227 S HN 1.166 nan 8.310 nan 0.000 0.371 228 A N 0.787 123.655 122.820 0.080 0.000 2.503 228 A HA 0.674 4.994 4.320 -0.000 0.000 0.263 228 A C 0.742 178.360 177.584 0.056 0.000 1.258 228 A CA 0.035 52.110 52.037 0.063 0.000 0.936 228 A CB -0.497 18.536 19.000 0.056 0.000 1.070 228 A HN 0.794 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 -1.230 114.482 115.700 0.020 0.000 2.607 230 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 230 S C 1.131 175.721 174.600 -0.018 0.000 0.969 230 S CA 0.634 58.837 58.200 0.006 0.000 0.927 230 S CB -0.576 62.623 63.200 -0.002 0.000 0.772 230 S HN 0.884 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 0.603 4.953 4.350 -0.000 0.000 0.293 231 T C -0.101 174.537 174.700 -0.103 0.000 0.964 231 T CA -0.690 61.364 62.100 -0.076 0.000 1.085 231 T CB 1.194 70.047 68.868 -0.024 0.000 0.921 231 T HN 0.447 nan 8.240 nan 0.000 0.502 232 V N 0.740 120.509 119.914 -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 0.891 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 2.192 123.041 121.300 -0.751 0.000 2.820 233 W HA 0.814 5.474 4.660 0.000 0.000 0.350 233 W C 0.778 176.813 176.519 -0.807 0.000 1.116 233 W CA -0.825 56.048 57.345 -0.788 0.000 1.146 233 W CB 1.168 30.062 29.460 -0.944 0.000 1.433 233 W HN 0.626 nan 8.180 nan 0.000 0.561 234 R N 0.665 121.038 120.500 -0.212 0.000 3.875 234 R HA -0.224 4.116 4.340 -0.000 0.000 0.321 234 R C 0.378 176.549 176.300 -0.215 0.000 1.196 234 R CA 0.727 56.765 56.100 -0.102 0.000 0.868 234 R CB -2.294 28.092 30.300 0.144 0.000 1.333 234 R HN 0.612 nan 8.270 nan 0.000 0.522 235 N N 1.168 119.581 118.700 -0.480 0.000 2.666 235 N HA -0.091 4.649 4.740 -0.000 0.000 0.194 235 N C 1.250 176.512 175.510 -0.413 0.000 1.220 235 N CA 0.285 52.841 53.050 -0.823 0.000 0.928 235 N CB -0.013 37.362 38.487 -1.852 0.000 0.997 235 N HN 0.216 nan 8.380 nan 0.000 0.447 236 R N 1.045 121.429 120.500 -0.194 0.000 2.316 236 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 236 R C 0.691 176.996 176.300 0.007 0.000 1.137 236 R CA 0.567 56.628 56.100 -0.065 0.000 1.012 236 R CB -0.292 29.992 30.300 -0.027 0.000 0.859 236 R HN 0.275 nan 8.270 nan 0.000 0.474 237 E N -0.167 120.044 120.200 0.019 0.000 2.505 237 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 237 E C 0.894 177.568 176.600 0.124 0.000 1.111 237 E CA 0.458 56.897 56.400 0.065 0.000 0.887 237 E CB -0.382 29.352 29.700 0.056 0.000 0.913 237 E HN 0.086 nan 8.360 nan 0.000 0.517 238 T N 0.051 114.712 114.554 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 -0.204 62.032 62.100 0.227 0.000 0.925 238 T CB -0.508 68.580 68.868 0.367 0.000 1.049 238 T HN 0.047 nan 8.240 nan 0.000 0.583 239 L N 0.874 122.160 121.223 0.104 0.000 2.332 239 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 239 L C 1.321 178.249 176.870 0.096 0.000 1.199 239 L CA 0.089 54.997 54.840 0.114 0.000 0.830 239 L CB -0.055 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 -0.272 119.404 119.600 0.125 0.000 2.253 240 M HA -0.231 4.249 4.480 -0.000 0.000 0.195 240 M C 0.783 177.050 176.300 -0.054 0.000 0.512 240 M CA 1.048 56.340 55.300 -0.013 0.000 0.442 240 M CB -1.140 31.436 32.600 -0.039 0.000 1.189 240 M HN 0.761 nan 8.290 nan 0.000 0.923 241 E N 0.654 120.881 120.200 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 0.151 56.574 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 3.722 123.664 119.950 -0.012 0.000 2.546 242 F HA 0.121 4.648 4.527 -0.000 0.000 0.379 242 F C 1.127 176.916 175.800 -0.017 0.000 1.179 242 F CA 0.103 58.092 58.000 -0.018 0.000 1.337 242 F CB -0.409 38.584 39.000 -0.012 0.000 1.764 242 F HN 0.093 nan 8.300 nan 0.000 0.673 243 E N 0.011 120.112 120.200 -0.165 0.000 2.510 243 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 243 E C -0.122 176.450 176.600 -0.046 0.000 1.072 243 E CA 0.592 56.893 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 0.634 nan 8.360 nan 0.000 0.548 244 E N 0.968 121.193 120.200 0.040 0.000 2.302 244 E HA -0.116 4.234 4.350 -0.000 0.000 0.186 244 E C -2.134 174.478 176.600 0.020 0.000 1.444 244 E CA 0.674 57.122 56.400 0.079 0.000 0.671 244 E CB -0.924 28.847 29.700 0.118 0.000 1.122 244 E HN 0.459 nan 8.360 nan 0.000 0.366 245 P HA 0.145 nan 4.420 nan 0.000 0.312 245 P C 0.031 177.281 177.300 -0.084 0.000 1.307 245 P CA 0.084 63.097 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 -3.930 115.149 119.070 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 0.396 30.166 29.762 0.013 0.000 1.702 246 H HN 0.306 nan 8.280 nan 0.000 0.550 247 A N 0.973 123.863 122.820 0.116 0.000 2.125 247 A HA -0.156 4.164 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 1.872 53.943 52.037 0.056 0.000 0.671 247 A CB -1.359 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 -0.872 113.841 114.554 0.264 0.000 2.732 248 T HA 0.038 4.388 4.350 -0.000 0.000 0.261 248 T C 0.934 175.725 174.700 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 1.196 121.629 120.400 0.054 0.000 2.565 249 K HA 0.296 4.616 4.320 -0.000 0.000 0.251 249 K C -1.954 174.439 176.600 -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 34.512 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 -0.196 0.000 2.400 250 Q HA 0.177 4.517 4.340 -0.000 0.000 0.255 250 Q C -0.855 175.094 176.000 -0.086 0.000 1.008 250 Q CA -0.331 55.371 55.803 -0.169 0.000 0.841 250 Q CB 1.451 30.124 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 57.999 58.200 -0.039 0.000 1.077 251 S CB 0.070 63.247 63.200 -0.039 0.000 0.814 251 S HN 0.534 nan 8.310 nan 0.000 0.503 252 V N 8.396 128.304 119.914 -0.010 0.000 2.205 252 V HA 0.285 4.405 4.120 -0.000 0.000 0.263 252 V C 0.238 176.336 176.094 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 2.974 123.540 120.570 -0.008 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 0.361 61.655 61.300 -0.010 0.000 1.424 253 I CB 0.709 38.694 38.000 -0.025 0.000 1.377 253 I HN 0.524 nan 8.210 nan 0.000 0.560 254 A N 7.429 130.246 122.820 -0.006 0.000 2.454 254 A HA 0.242 4.562 4.320 -0.000 0.000 0.260 254 A C -0.247 177.331 177.584 -0.009 0.000 1.106 254 A CA -0.484 51.546 52.037 -0.011 0.000 0.780 254 A CB 0.211 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 3.551 124.771 121.223 -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 55.557 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 3.943 112.740 108.800 -0.005 0.000 2.178 256 G HA2 0.066 4.026 3.960 -0.000 0.000 0.244 256 G HA3 0.066 4.026 3.960 -0.000 0.000 0.244 256 G C -0.014 174.899 174.900 0.022 0.000 1.213 256 G CA -0.312 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 2.416 118.160 115.700 0.074 0.000 2.400 257 S HA 0.207 4.677 4.470 -0.000 0.000 0.295 257 S C 0.359 175.192 174.600 0.388 0.000 1.113 257 S CA -0.435 57.893 58.200 0.214 0.000 1.064 257 S CB 0.879 64.295 63.200 0.361 0.000 0.990 257 S HN 0.727 nan 8.310 nan 0.000 0.502 258 Q N 3.132 123.197 119.800 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 0.282 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 2.257 122.497 120.200 0.067 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 0.026 0.000 1.073 259 E CA 1.078 57.404 56.400 -0.123 0.000 0.887 259 E CB -0.180 29.425 29.700 -0.159 0.000 0.813 259 E HN 0.853 nan 8.360 nan 0.000 0.562 260 G N 1.481 110.324 108.800 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 1.755 176.736 174.900 0.135 0.000 1.158 260 G CA 1.048 46.197 45.100 0.082 0.000 0.771 260 G HN 0.412 nan 8.290 nan 0.000 0.545 261 A N 0.471 123.386 122.820 0.158 0.000 1.927 261 A HA -0.066 4.254 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 1.661 53.804 52.037 0.176 0.000 0.639 261 A CB -0.382 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 -2.640 118.694 121.223 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 0.095 0.000 1.089 262 L CA 1.229 56.182 54.840 0.188 0.000 0.756 262 L CB -1.025 41.090 42.059 0.094 0.000 0.900 262 L HN 0.552 nan 8.230 nan 0.000 0.440 263 H N 0.710 119.758 119.070 -0.036 0.000 2.297 263 H HA -0.269 4.287 4.556 -0.000 0.000 0.289 263 H C 2.233 177.511 175.328 -0.082 0.000 1.105 263 H CA 2.331 58.329 56.048 -0.084 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 0.176 0.000 2.197 264 Q HA -0.115 4.225 4.340 -0.000 0.000 0.211 264 Q C 1.702 177.690 176.000 -0.020 0.000 0.993 264 Q CA 1.419 57.288 55.803 0.111 0.000 0.883 264 Q CB -0.644 28.166 28.738 0.120 0.000 0.916 264 Q HN 0.560 nan 8.270 nan 0.000 0.418 265 A N 0.194 122.974 122.820 -0.065 0.000 2.929 265 A HA 0.197 4.517 4.320 -0.000 0.000 0.279 265 A C 1.386 178.685 177.584 -0.475 0.000 1.418 265 A CA -0.206 51.675 52.037 -0.261 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 0.282 121.250 121.223 -0.424 0.000 1.971 266 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 266 L C 2.670 179.287 176.870 -0.422 0.000 1.083 266 L CA 2.423 56.920 54.840 -0.570 0.000 0.753 266 L CB -0.914 40.783 42.059 -0.604 0.000 0.893 266 L HN 0.403 nan 8.230 nan 0.000 0.436 267 A N -0.275 122.383 122.820 -0.269 0.000 1.940 267 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 267 A C 2.305 179.786 177.584 -0.171 0.000 1.190 267 A CA 2.245 54.182 52.037 -0.166 0.000 0.647 267 A CB -1.890 17.044 19.000 -0.110 0.000 0.821 267 A HN 0.646 nan 8.150 nan 0.000 0.457 268 G N -0.298 108.368 108.800 -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 1.440 46.414 45.100 -0.210 0.000 0.785 268 G HN 1.267 nan 8.290 nan 0.000 0.596 269 A N 0.341 122.982 122.820 -0.299 0.000 2.363 269 A HA 0.549 4.869 4.320 -0.000 0.000 0.270 269 A C 0.273 177.810 177.584 -0.079 0.000 1.121 269 A CA -0.583 51.318 52.037 -0.227 0.000 0.800 269 A CB 0.379 19.230 19.000 -0.248 0.000 1.052 269 A HN 0.231 nan 8.150 nan 0.000 0.493 270 I N 3.998 124.522 120.570 -0.077 0.000 2.588 270 I HA 0.184 4.354 4.170 -0.000 0.000 0.283 270 I C -1.859 174.314 176.117 0.093 0.000 1.119 270 I CA -1.847 59.442 61.300 -0.018 0.000 1.419 270 I CB 0.426 38.359 38.000 -0.111 0.000 1.394 270 I HN 0.455 nan 8.210 nan 0.000 0.562 271 P HA 0.386 nan 4.420 nan 0.000 0.282 271 P C -0.995 176.162 177.300 -0.240 0.000 1.249 271 P CA -0.256 62.709 63.100 -0.225 0.000 0.806 271 P CB 1.892 33.467 31.700 -0.209 0.000 0.984 272 V N 1.161 120.877 119.914 -0.329 0.000 2.891 272 V HA 0.235 4.355 4.120 -0.000 0.000 0.304 272 V C -0.009 176.000 176.094 -0.142 0.000 1.171 272 V CA -0.845 61.350 62.300 -0.176 0.000 0.943 272 V CB 1.953 33.713 31.823 -0.104 0.000 1.037 272 V HN 0.589 nan 8.190 nan 0.000 0.427 273 E N 2.973 123.127 120.200 -0.077 0.000 2.344 273 E HA 0.419 4.769 4.350 -0.000 0.000 0.270 273 E C -1.592 175.050 176.600 0.071 0.000 1.021 273 E CA -0.195 56.186 56.400 -0.031 0.000 0.887 273 E CB 0.784 30.458 29.700 -0.043 0.000 0.997 273 E HN 0.546 nan 8.360 nan 0.000 0.429 274 F N 4.148 124.041 119.950 -0.095 0.000 2.585 274 F HA 0.320 4.847 4.527 0.000 0.000 0.319 274 F C -1.003 174.766 175.800 -0.052 0.000 1.165 274 F CA -0.607 57.351 58.000 -0.069 0.000 0.949 274 F CB 1.286 40.245 39.000 -0.068 0.000 1.218 274 F HN 0.396 nan 8.300 nan 0.000 0.453 275 S N 3.543 118.845 115.700 -0.663 0.000 2.578 275 S HA 0.295 4.765 4.470 -0.000 0.000 0.283 275 S C 1.108 175.109 174.600 -0.998 0.000 1.195 275 S CA 0.053 57.905 58.200 -0.579 0.000 1.050 275 S CB 1.572 64.577 63.200 -0.325 0.000 1.012 275 S HN 1.010 nan 8.310 nan 0.000 0.511 276 S N 2.231 117.584 115.700 -0.577 0.000 2.509 276 S HA -0.283 4.187 4.470 -0.000 0.000 0.285 276 S C 1.155 175.498 174.600 -0.429 0.000 1.185 276 S CA 2.354 60.316 58.200 -0.397 0.000 1.152 276 S CB -0.782 62.321 63.200 -0.162 0.000 1.088 276 S HN 0.865 nan 8.310 nan 0.000 0.446 277 N N -0.147 118.321 118.700 -0.387 0.000 2.171 277 N HA 0.181 4.921 4.740 -0.000 0.000 0.212 277 N C -0.705 174.689 175.510 -0.193 0.000 1.184 277 N CA 0.220 53.150 53.050 -0.201 0.000 0.888 277 N CB 1.312 39.737 38.487 -0.103 0.000 1.038 277 N HN 0.371 nan 8.380 nan 0.000 0.517 278 T N 0.145 114.477 114.554 -0.369 0.000 2.900 278 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 278 T C -0.296 174.358 174.700 -0.076 0.000 1.044 278 T CA -0.503 61.489 62.100 -0.180 0.000 0.995 278 T CB 3.007 71.779 68.868 -0.160 0.000 1.072 278 T HN -0.319 nan 8.240 nan 0.000 0.473 279 V N 2.811 122.763 119.914 0.064 0.000 2.385 279 V HA 0.315 4.435 4.120 -0.000 0.000 0.277 279 V C -0.127 175.988 176.094 0.036 0.000 1.012 279 V CA -0.978 61.406 62.300 0.140 0.000 0.832 279 V CB 1.106 33.040 31.823 0.185 0.000 1.028 279 V HN 0.744 nan 8.190 nan 0.000 0.436 280 K N 5.098 125.503 120.400 0.009 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 56.217 56.287 -0.016 0.000 0.971 280 K CB 0.664 33.147 32.500 -0.029 0.000 0.975 280 K HN 0.535 nan 8.250 nan 0.000 0.475 281 L N 2.644 123.862 121.223 -0.008 0.000 2.305 281 L HA 0.075 4.415 4.340 -0.000 0.000 0.281 281 L C 1.663 178.523 176.870 -0.017 0.000 1.085 281 L CA -0.183 54.648 54.840 -0.014 0.000 0.813 281 L CB 1.240 43.304 42.059 0.009 0.000 1.157 281 L HN 0.715 nan 8.230 nan 0.000 0.436 282 T N 0.173 114.699 114.554 -0.046 0.000 3.051 282 T HA 0.047 4.397 4.350 -0.000 0.000 0.255 282 T C 0.881 175.551 174.700 -0.050 0.000 1.085 282 T CA 0.163 62.240 62.100 -0.038 0.000 1.109 282 T CB 0.204 69.049 68.868 -0.039 0.000 0.921 282 T HN 0.498 nan 8.240 nan 0.000 0.488 283 S N 0.947 116.598 115.700 -0.081 0.000 2.523 283 S HA 0.650 5.120 4.470 -0.000 0.000 0.275 283 S C 0.234 174.742 174.600 -0.154 0.000 1.281 283 S CA -0.162 57.955 58.200 -0.140 0.000 1.050 283 S CB 0.989 64.103 63.200 -0.145 0.000 0.937 283 S HN 0.825 nan 8.310 nan 0.000 0.492 284 G N 2.545 111.144 108.800 -0.336 0.000 2.358 284 G HA2 0.418 4.378 3.960 -0.000 0.000 0.301 284 G HA3 0.418 4.378 3.960 -0.000 0.000 0.301 284 G C -1.976 172.592 174.900 -0.554 0.000 1.539 284 G CA -0.834 44.077 45.100 -0.315 0.000 0.893 284 G HN 0.614 nan 8.290 nan 0.000 0.636 285 H N -1.040 118.027 119.070 -0.006 0.000 2.943 285 H HA 0.837 5.393 4.556 -0.000 0.000 0.323 285 H C -1.302 173.921 175.328 -0.174 0.000 1.296 285 H CA -0.748 55.257 56.048 -0.072 0.000 1.155 285 H CB 2.119 31.857 29.762 -0.039 0.000 1.882 285 H HN 0.845 nan 8.280 nan 0.000 0.553 286 L N 1.295 122.495 121.223 -0.038 0.000 2.580 286 L HA 0.292 4.632 4.340 -0.000 0.000 0.266 286 L C -1.171 175.656 176.870 -0.071 0.000 0.955 286 L CA -0.577 54.165 54.840 -0.163 0.000 0.886 286 L CB 1.464 43.294 42.059 -0.381 0.000 1.263 286 L HN 0.317 nan 8.230 nan 0.000 0.406 287 K N 4.314 124.689 120.400 -0.040 0.000 2.285 287 K HA 0.534 4.854 4.320 -0.000 0.000 0.286 287 K C -1.252 175.347 176.600 -0.001 0.000 1.072 287 K CA -0.076 56.204 56.287 -0.012 0.000 0.913 287 K CB 0.292 32.793 32.500 0.002 0.000 1.067 287 K HN 0.818 nan 8.250 nan 0.000 0.479 288 c N 3.027 121.637 118.600 0.016 0.000 2.771 288 c HA 0.607 5.177 4.570 -0.000 0.000 0.333 288 c C -0.049 174.078 174.090 0.062 0.000 1.267 288 c CA -1.037 55.316 56.329 0.039 0.000 1.721 288 c CB 1.489 44.032 42.510 0.054 0.000 2.222 288 c HN 0.883 nan 8.230 nan 0.000 0.485 289 R N 0.557 121.099 120.500 0.070 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 0.120 0.000 1.120 289 R CA -0.198 55.966 56.100 0.106 0.000 0.940 289 R CB 0.707 31.028 30.300 0.034 0.000 1.161 289 R HN 0.627 nan 8.270 nan 0.000 0.506 290 V N 5.626 125.630 119.914 0.150 0.000 2.054 290 V HA 0.079 4.199 4.120 -0.000 0.000 0.243 290 V C 0.360 176.550 176.094 0.160 0.000 1.480 290 V CA -0.078 62.301 62.300 0.131 0.000 1.440 290 V CB -0.529 31.358 31.823 0.106 0.000 1.489 290 V HN 0.626 nan 8.190 nan 0.000 0.502 291 K N 5.072 125.560 120.400 0.147 0.000 2.451 291 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 291 K C 0.430 177.096 176.600 0.109 0.000 1.020 291 K CA 0.342 56.731 56.287 0.170 0.000 1.008 291 K CB 0.351 32.897 32.500 0.077 0.000 0.917 291 K HN 0.737 nan 8.250 nan 0.000 0.478 292 M N 0.724 120.394 119.600 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 -0.249 55.090 55.300 0.064 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 0.988 177.605 176.600 0.028 0.000 1.047 293 E CA 0.571 57.000 56.400 0.050 0.000 0.867 293 E CB 0.534 30.272 29.700 0.064 0.000 0.858 293 E HN 0.390 nan 8.360 nan 0.000 0.513 294 K N 0.366 120.779 120.400 0.022 0.000 2.358 294 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 294 K C -0.009 176.604 176.600 0.021 0.000 1.025 294 K CA -0.231 56.063 56.287 0.012 0.000 1.104 294 K CB 0.340 32.838 32.500 -0.004 0.000 0.855 294 K HN 0.099 nan 8.250 nan 0.000 0.531 295 L N 2.736 123.974 121.223 0.025 0.000 2.290 295 L HA 0.151 4.491 4.340 -0.000 0.000 0.284 295 L C -0.404 176.487 176.870 0.035 0.000 1.078 295 L CA 0.164 55.023 54.840 0.032 0.000 0.815 295 L CB 0.630 42.699 42.059 0.016 0.000 1.162 295 L HN 0.179 nan 8.230 nan 0.000 0.435 296 Q N 4.077 123.917 119.800 0.066 0.000 2.421 296 Q HA 0.549 4.889 4.340 -0.000 0.000 0.280 296 Q C -1.040 175.029 176.000 0.113 0.000 1.085 296 Q CA -1.018 54.823 55.803 0.063 0.000 0.807 296 Q CB 1.798 30.563 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 0.372 4.712 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 0.047 54.939 54.840 0.085 0.000 0.823 297 L CB 0.439 42.504 42.059 0.009 0.000 1.124 297 L HN 0.739 nan 8.230 nan 0.000 0.504 298 K N -1.089 119.354 120.400 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 -0.147 56.101 56.287 -0.066 0.000 0.890 298 K CB 1.852 34.384 32.500 0.053 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 2.395 299 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.300 299 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.300 299 G C 0.415 174.629 174.900 -1.143 0.000 0.998 299 G CA 1.165 45.373 45.100 -1.487 0.000 1.046 299 G HN 0.734 nan 8.290 nan 0.000 0.513 300 T N -4.613 109.554 114.554 -0.645 0.000 3.060 300 T HA 0.256 4.606 4.350 -0.000 0.000 0.249 300 T C 1.724 176.274 174.700 -0.250 0.000 1.079 300 T CA 1.339 63.223 62.100 -0.360 0.000 1.013 300 T CB 0.688 69.431 68.868 -0.207 0.000 0.975 300 T HN 0.398 nan 8.240 nan 0.000 0.518 301 T N 1.204 115.594 114.554 -0.272 0.000 3.163 301 T HA 0.332 4.682 4.350 -0.000 0.000 0.252 301 T C -0.322 174.463 174.700 0.142 0.000 1.056 301 T CA -0.722 61.348 62.100 -0.050 0.000 0.947 301 T CB -0.458 68.410 68.868 -0.001 0.000 1.016 301 T HN 0.529 nan 8.240 nan 0.000 0.554 302 Y N 0.046 120.284 120.300 -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 56.423 58.100 -0.081 0.000 1.307 302 Y CB 0.944 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 0.413 4.373 3.960 -0.000 0.000 0.305 303 G HA3 0.413 4.373 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 0.394 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 0.660 176.819 176.094 0.108 0.000 1.054 304 V CA -0.705 61.649 62.300 0.089 0.000 1.077 304 V CB 0.915 32.785 31.823 0.078 0.000 0.972 304 V HN 0.785 nan 8.190 nan 0.000 0.484 305 c N 4.114 122.789 118.600 0.124 0.000 2.633 305 c HA 0.236 4.806 4.570 -0.000 0.000 0.415 305 c C 1.002 175.221 174.090 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 3.174 119.011 115.700 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 0.091 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 1.038 121.478 120.400 0.068 0.000 2.685 307 K HA 0.655 4.975 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 -0.442 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 1.267 123.954 122.820 -0.221 0.000 2.507 308 A HA 0.481 4.801 4.320 -0.000 0.000 0.235 308 A C -0.958 176.520 177.584 -0.176 0.000 1.070 308 A CA 0.615 52.576 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 0.694 120.660 119.950 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 -0.618 57.395 58.000 0.022 0.000 0.915 309 F CB 2.373 41.377 39.000 0.008 0.000 1.176 309 F HN 0.571 nan 8.300 nan 0.000 0.440 310 K N 3.494 123.989 120.400 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 -0.369 55.931 56.287 0.022 0.000 0.825 310 K CB 0.706 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 3.437 123.477 119.950 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 -0.236 57.833 58.000 0.114 0.000 1.267 311 F CB 0.518 39.599 39.000 0.134 0.000 1.178 311 F HN 0.348 nan 8.300 nan 0.000 0.585 312 L N 2.141 123.536 121.223 0.285 0.000 2.965 312 L HA 0.464 4.804 4.340 -0.000 0.000 0.254 312 L C 0.344 177.299 176.870 0.143 0.000 1.220 312 L CA -0.136 54.810 54.840 0.178 0.000 1.023 312 L CB -0.451 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 -0.962 107.935 108.800 0.161 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 -0.596 174.326 174.900 0.037 0.000 1.564 313 G CA -1.022 44.137 45.100 0.098 0.000 0.981 313 G HN -0.208 nan 8.290 nan 0.000 0.678 314 T N 3.396 117.986 114.554 0.061 0.000 2.866 314 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 314 T C -1.611 173.055 174.700 -0.057 0.000 1.005 314 T CA 0.458 62.590 62.100 0.053 0.000 1.162 314 T CB 0.410 69.370 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 0.269 315 P C -0.984 176.233 177.300 -0.139 0.000 1.211 315 P CA -0.249 62.659 63.100 -0.320 0.000 0.781 315 P CB 0.461 31.767 31.700 -0.657 0.000 0.877 316 A N 1.098 123.810 122.820 -0.180 0.000 2.356 316 A HA 0.480 4.800 4.320 -0.000 0.000 0.323 316 A C -0.714 176.820 177.584 -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 19.701 19.000 -0.034 0.000 1.273 316 A HN 0.481 nan 8.150 nan 0.000 0.452 317 D N 0.799 121.243 120.400 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 1.075 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 1.056 115.566 114.554 -0.073 0.000 3.072 318 T HA 0.157 4.507 4.350 -0.000 0.000 0.266 318 T C 1.617 176.168 174.700 -0.248 0.000 1.127 318 T CA 0.453 62.507 62.100 -0.078 0.000 1.107 318 T CB -0.269 68.627 68.868 0.046 0.000 0.910 318 T HN 0.734 nan 8.240 nan 0.000 0.513 319 G N 1.093 109.765 108.800 -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 -0.651 118.425 119.070 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 0.355 56.415 56.048 0.020 0.000 1.111 320 H CB 0.585 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 1.828 110.582 108.800 -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 0.515 175.251 174.900 -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 -2.732 111.685 114.554 -0.228 0.000 2.901 322 T HA 0.882 5.232 4.350 -0.000 0.000 0.293 322 T C -0.138 174.401 174.700 -0.270 0.000 1.084 322 T CA -0.228 61.702 62.100 -0.283 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 -1.184 118.501 119.914 -0.381 0.000 3.074 323 V HA 0.972 5.092 4.120 -0.000 0.000 0.314 323 V C -0.866 175.020 176.094 -0.347 0.000 1.117 323 V CA -0.993 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 3.039 122.773 119.914 -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 -0.435 61.733 62.300 -0.219 0.000 0.982 324 V CB 1.400 33.125 31.823 -0.164 0.000 1.039 324 V HN 1.468 nan 8.190 nan 0.000 0.437 325 L N -0.265 120.862 121.223 -0.160 0.000 2.869 325 L HA 0.758 5.098 4.340 -0.000 0.000 0.265 325 L C -1.056 175.787 176.870 -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 43.985 42.059 -0.139 0.000 1.490 325 L HN 0.747 nan 8.230 nan 0.000 0.410 326 E N 0.984 121.193 120.200 0.015 0.000 2.224 326 E HA 0.686 5.036 4.350 -0.000 0.000 0.265 326 E C -1.612 175.045 176.600 0.096 0.000 0.878 326 E CA -0.733 55.690 56.400 0.039 0.000 0.759 326 E CB 1.665 31.388 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 -0.370 176.618 176.870 0.196 0.000 1.065 327 L CA -0.282 54.625 54.840 0.112 0.000 0.798 327 L CB 1.343 43.378 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 1.576 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 2.916 123.258 120.300 0.070 0.000 2.342 329 Y HA 0.260 4.810 4.550 -0.000 0.000 0.338 329 Y C 0.945 176.712 175.900 -0.223 0.000 0.965 329 Y CA -0.214 57.719 58.100 -0.279 0.000 1.159 329 Y CB 1.350 39.632 38.460 -0.297 0.000 1.157 329 Y HN 0.876 nan 8.280 nan 0.000 0.486 330 T N 0.972 115.224 114.554 -0.504 0.000 2.833 330 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 330 T C 1.208 175.506 174.700 -0.670 0.000 1.054 330 T CA 0.599 62.436 62.100 -0.439 0.000 1.135 330 T CB -0.816 67.846 68.868 -0.344 0.000 0.869 330 T HN 0.839 nan 8.240 nan 0.000 0.466 331 G N 1.526 109.420 108.800 -1.509 0.000 2.238 331 G HA2 0.210 4.170 3.960 -0.000 0.000 0.234 331 G HA3 0.210 4.170 3.960 -0.000 0.000 0.234 331 G C 0.978 175.578 174.900 -0.500 0.000 1.181 331 G CA 0.409 44.667 45.100 -1.403 0.000 0.871 331 G HN 0.561 nan 8.290 nan 0.000 0.490 332 T N -0.845 113.554 114.554 -0.257 0.000 3.040 332 T HA 0.056 4.406 4.350 -0.000 0.000 0.252 332 T C 0.826 175.513 174.700 -0.022 0.000 1.064 332 T CA 0.515 62.552 62.100 -0.106 0.000 1.110 332 T CB -0.121 68.692 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 1.031 177.388 176.300 0.095 0.000 1.212 333 D CA -0.146 53.886 54.000 0.054 0.000 0.902 333 D CB 0.035 40.879 40.800 0.074 0.000 1.180 333 D HN 0.301 nan 8.370 nan 0.000 0.445 334 G N -0.903 107.922 108.800 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 -2.104 172.818 174.900 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 0.128 nan 4.420 nan 0.000 0.254 335 P C -0.008 177.321 177.300 0.049 0.000 1.186 335 P CA 0.075 63.221 63.100 0.077 0.000 0.868 335 P CB -0.460 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 55.013 56.329 0.166 0.000 1.656 336 c CB 1.443 44.008 42.510 0.091 0.000 2.174 336 c HN 0.356 nan 8.230 nan 0.000 0.479 337 K N 1.176 121.682 120.400 0.178 0.000 2.270 337 K HA 0.477 4.797 4.320 -0.000 0.000 0.276 337 K C -0.669 176.015 176.600 0.139 0.000 1.023 337 K CA -0.286 56.106 56.287 0.175 0.000 0.955 337 K CB 0.954 33.509 32.500 0.093 0.000 0.975 337 K HN 0.534 nan 8.250 nan 0.000 0.471 338 V N 5.449 125.434 119.914 0.118 0.000 2.408 338 V HA 0.097 4.217 4.120 -0.000 0.000 0.267 338 V C -1.659 174.423 176.094 -0.020 0.000 1.047 338 V CA -1.399 60.906 62.300 0.008 0.000 0.937 338 V CB 0.790 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 0.266 63.377 63.100 0.019 0.000 1.020 339 P CB 0.356 32.107 31.700 0.085 0.000 1.977 340 I N 1.255 121.782 120.570 -0.072 0.000 2.474 340 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 340 I C -0.558 175.540 176.117 -0.031 0.000 1.005 340 I CA -0.415 60.841 61.300 -0.073 0.000 1.113 340 I CB 1.946 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 0.025 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 0.427 116.139 115.700 0.020 0.000 2.530 342 S HA 0.660 5.130 4.470 -0.000 0.000 0.322 342 S C -1.061 173.579 174.600 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 63.495 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 1.404 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 3.525 126.434 122.820 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 -1.724 114.116 115.700 0.234 0.000 2.535 345 S HA 0.482 4.952 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 1.099 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 4.418 125.568 121.223 -0.123 0.000 2.605 346 L HA 0.024 4.364 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 55.800 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 0.754 119.420 118.700 -0.057 0.000 2.707 347 N HA -0.239 4.501 4.740 -0.000 0.000 0.253 347 N C -0.587 174.926 175.510 0.004 0.000 0.998 347 N CA 0.777 53.816 53.050 -0.018 0.000 0.751 347 N CB -1.320 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 0.195 120.606 120.400 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 -0.293 120.945 121.223 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 -1.470 113.098 114.554 0.025 0.000 2.799 350 T HA 0.474 4.824 4.350 -0.000 0.000 0.286 350 T C -2.255 172.462 174.700 0.028 0.000 0.973 350 T CA -1.663 60.450 62.100 0.023 0.000 1.035 350 T CB 1.319 70.199 68.868 0.020 0.000 0.932 350 T HN -0.167 nan 8.240 nan 0.000 0.469 351 P HA 0.328 nan 4.420 nan 0.000 0.273 351 P C 0.177 177.491 177.300 0.023 0.000 1.258 351 P CA -0.562 62.552 63.100 0.024 0.000 0.802 351 P CB 0.447 32.155 31.700 0.013 0.000 1.040 352 V N -2.250 117.676 119.914 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 0.426 62.737 62.300 0.019 0.000 1.024 352 V CB 0.410 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 0.989 109.782 108.800 -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 -0.345 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 2.773 123.227 120.500 -0.076 0.000 2.390 354 R HA 0.325 4.665 4.340 -0.000 0.000 0.291 354 R C -0.156 176.086 176.300 -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 -0.079 0.000 1.007 354 R HN 0.411 nan 8.270 nan 0.000 0.466 355 L N 5.017 126.194 121.223 -0.077 0.000 2.305 355 L HA 0.149 4.489 4.340 -0.000 0.000 0.281 355 L C 1.359 178.180 176.870 -0.082 0.000 1.085 355 L CA -0.612 54.180 54.840 -0.080 0.000 0.813 355 L CB 1.670 43.697 42.059 -0.054 0.000 1.157 355 L HN 0.612 nan 8.230 nan 0.000 0.436 356 V N 1.174 121.034 119.914 -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 -0.086 0.000 1.039 356 V CA 1.432 63.679 62.300 -0.089 0.000 1.016 356 V CB -0.373 31.424 31.823 -0.043 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 0.134 174.846 174.700 0.020 0.000 1.038 357 T CA 0.019 62.150 62.100 0.052 0.000 1.067 357 T CB -0.678 68.236 68.868 0.076 0.000 1.390 357 T HN 0.096 nan 8.240 nan 0.000 1.076 358 V N 3.049 122.962 119.914 -0.002 0.000 3.032 358 V HA -0.006 4.114 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 -0.327 61.976 62.300 0.006 0.000 1.191 358 V CB 0.006 31.820 31.823 -0.016 0.000 0.964 358 V HN 0.879 nan 8.190 nan 0.000 0.494 359 N N 1.990 120.726 118.700 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 52.963 53.050 0.116 0.000 0.766 359 N CB -0.635 37.907 38.487 0.091 0.000 0.898 359 N HN 0.489 nan 8.380 nan 0.000 0.548 360 P HA 0.372 nan 4.420 nan 0.000 0.274 360 P C -0.518 176.978 177.300 0.326 0.000 1.246 360 P CA -0.003 63.184 63.100 0.144 0.000 0.795 360 P CB 0.482 32.194 31.700 0.019 0.000 1.006 361 F N -2.819 117.150 119.950 0.030 0.000 2.714 361 F HA 0.310 4.837 4.527 -0.000 0.000 0.313 361 F C -1.601 174.240 175.800 0.069 0.000 1.104 361 F CA -1.453 56.578 58.000 0.051 0.000 1.005 361 F CB 0.106 39.162 39.000 0.093 0.000 1.268 361 F HN -0.075 nan 8.300 nan 0.000 0.449 362 V N 3.272 123.294 119.914 0.180 0.000 2.434 362 V HA 0.029 4.149 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 1.034 63.394 62.300 0.099 0.000 1.089 362 V CB 0.345 32.184 31.823 0.026 0.000 0.978 362 V HN 1.060 nan 8.190 nan 0.000 0.474 363 S N 4.755 120.488 115.700 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 1.260 59.521 58.200 0.101 0.000 1.018 363 S CB 0.134 63.340 63.200 0.010 0.000 0.876 363 S HN 0.527 nan 8.310 nan 0.000 0.448 364 V N 0.011 119.991 119.914 0.110 0.000 3.096 364 V HA 0.723 4.843 4.120 -0.000 0.000 0.319 364 V C 1.062 177.211 176.094 0.092 0.000 1.082 364 V CA -0.153 62.202 62.300 0.092 0.000 1.022 364 V CB 1.403 33.269 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 -0.209 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 2.730 117.316 114.554 0.053 0.000 2.775 366 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 366 T C 0.817 175.548 174.700 0.052 0.000 0.909 366 T CA 0.338 62.463 62.100 0.041 0.000 1.081 366 T CB 0.133 69.024 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 0.114 4.434 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 0.222 52.261 52.037 0.003 0.000 0.793 367 A CB -0.539 18.425 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 0.013 4.753 4.740 -0.000 0.000 0.251 368 N C -0.266 175.299 175.510 0.091 0.000 1.031 368 N CA 1.113 54.188 53.050 0.041 0.000 0.720 368 N CB -2.148 36.347 38.487 0.012 0.000 0.930 368 N HN 1.583 nan 8.380 nan 0.000 0.543 369 A N -0.217 122.689 122.820 0.143 0.000 2.302 369 A HA 0.616 4.936 4.320 -0.000 0.000 0.285 369 A C 0.386 178.065 177.584 0.159 0.000 1.105 369 A CA -0.575 51.543 52.037 0.135 0.000 0.816 369 A CB 0.749 19.833 19.000 0.139 0.000 1.067 369 A HN 0.378 nan 8.150 nan 0.000 0.489 370 K N 0.171 120.643 120.400 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 0.096 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 3.594 123.559 119.914 0.084 0.000 2.569 371 V HA 0.264 4.384 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 -0.913 61.406 62.300 0.030 0.000 0.874 371 V CB 1.689 33.511 31.823 -0.001 0.000 1.002 371 V HN 0.641 nan 8.190 nan 0.000 0.424 372 L N 6.255 127.482 121.223 0.007 0.000 2.350 372 L HA 0.713 5.053 4.340 -0.000 0.000 0.275 372 L C -0.939 175.911 176.870 -0.034 0.000 1.099 372 L CA -0.020 54.810 54.840 -0.017 0.000 0.808 372 L CB 0.991 43.039 42.059 -0.018 0.000 1.149 372 L HN 0.599 nan 8.230 nan 0.000 0.442 373 I N 4.239 124.769 120.570 -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 -0.479 60.780 61.300 -0.068 0.000 1.040 373 I CB 2.193 40.145 38.000 -0.081 0.000 1.255 373 I HN 0.630 nan 8.210 nan 0.000 0.422 374 E N 7.279 127.435 120.200 -0.072 0.000 2.187 374 E HA 0.705 5.055 4.350 -0.000 0.000 0.268 374 E C -1.870 174.663 176.600 -0.112 0.000 0.896 374 E CA -0.693 55.649 56.400 -0.096 0.000 0.766 374 E CB 1.820 31.505 29.700 -0.024 0.000 1.142 374 E HN 0.467 nan 8.360 nan 0.000 0.408 375 L N 0.878 121.992 121.223 -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 -0.268 0.000 0.988 375 L CA -0.964 53.757 54.840 -0.198 0.000 0.827 375 L CB 1.457 43.408 42.059 -0.180 0.000 1.397 375 L HN 0.490 nan 8.230 nan 0.000 0.410 376 E N 1.102 121.146 120.200 -0.260 0.000 2.109 376 E HA 0.642 4.992 4.350 -0.000 0.000 0.278 376 E C -2.696 173.755 176.600 -0.248 0.000 0.954 376 E CA -1.728 54.495 56.400 -0.295 0.000 0.779 376 E CB 1.420 30.932 29.700 -0.312 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 -2.489 174.712 177.300 -0.166 0.000 1.272 377 P CA -2.039 60.947 63.100 -0.191 0.000 0.819 377 P CB 0.709 32.285 31.700 -0.207 0.000 1.122 378 P HA 0.157 nan 4.420 nan 0.000 0.274 378 P C -0.167 177.109 177.300 -0.039 0.000 1.256 378 P CA -0.103 62.988 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 -0.013 119.917 119.950 -0.033 0.000 2.485 379 F HA 0.385 4.912 4.527 0.000 0.000 0.327 379 F C 1.927 177.693 175.800 -0.056 0.000 1.203 379 F CA 1.874 59.835 58.000 -0.065 0.000 1.295 379 F CB -0.579 38.387 39.000 -0.057 0.000 1.191 379 F HN 0.739 nan 8.300 nan 0.000 0.588 380 G N 1.695 110.530 108.800 0.057 0.000 2.697 380 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.240 380 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.240 380 G C -1.165 173.868 174.900 0.222 0.000 1.346 380 G CA -0.538 44.661 45.100 0.165 0.000 0.887 380 G HN 0.691 nan 8.290 nan 0.000 0.569 381 D N 0.532 121.149 120.400 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 0.022 0.000 1.132 381 D CA 1.105 55.179 54.000 0.124 0.000 0.907 381 D CB 1.241 42.161 40.800 0.200 0.000 1.195 381 D HN 0.996 nan 8.370 nan 0.000 0.429 382 S N -0.235 115.386 115.700 -0.132 0.000 2.636 382 S HA 0.552 5.022 4.470 -0.000 0.000 0.268 382 S C -1.671 172.845 174.600 -0.139 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 -0.226 175.744 175.900 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 40.119 38.460 0.161 0.000 1.215 383 Y HN 0.599 nan 8.280 nan 0.000 0.451 384 I N 4.601 125.357 120.570 0.310 0.000 2.428 384 I HA 0.571 4.741 4.170 -0.000 0.000 0.296 384 I C -0.685 175.622 176.117 0.317 0.000 0.985 384 I CA -0.991 60.435 61.300 0.209 0.000 1.260 384 I CB 1.284 39.352 38.000 0.112 0.000 1.389 384 I HN 0.371 nan 8.210 nan 0.000 0.484 385 V N 3.972 124.015 119.914 0.214 0.000 2.888 385 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 385 V C -1.060 175.079 176.094 0.076 0.000 1.114 385 V CA -0.566 61.842 62.300 0.180 0.000 0.940 385 V CB 1.966 33.864 31.823 0.124 0.000 1.021 385 V HN 0.402 nan 8.190 nan 0.000 0.426 386 V N 3.561 123.489 119.914 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 0.775 32.455 31.823 -0.238 0.000 0.999 386 V HN 2.164 nan 8.190 nan 0.000 0.424 387 G N 3.560 112.422 108.800 0.104 0.000 2.725 387 G HA2 0.001 3.961 3.960 -0.000 0.000 0.220 387 G HA3 0.001 3.961 3.960 -0.000 0.000 0.220 387 G C -0.858 174.095 174.900 0.088 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 -0.222 120.325 120.500 0.078 0.000 2.764 388 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 388 R C 1.066 177.391 176.300 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 2.833 nan 8.270 nan 0.000 0.466 389 G N 2.386 111.204 108.800 0.029 0.000 2.536 389 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.280 389 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.280 389 G C 0.190 175.102 174.900 0.021 0.000 1.152 389 G CA 0.521 45.635 45.100 0.022 0.000 0.970 389 G HN 0.644 nan 8.290 nan 0.000 0.549 390 E N 0.752 120.963 120.200 0.019 0.000 2.479 390 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 390 E C 2.210 178.823 176.600 0.021 0.000 1.049 390 E CA 0.180 56.591 56.400 0.017 0.000 0.870 390 E CB 0.266 29.972 29.700 0.011 0.000 0.944 390 E HN 0.406 nan 8.360 nan 0.000 0.492 391 Q N 0.380 120.198 119.800 0.029 0.000 2.226 391 Q HA -0.003 4.337 4.340 -0.000 0.000 0.199 391 Q C 0.848 176.878 176.000 0.050 0.000 0.945 391 Q CA 0.287 56.111 55.803 0.035 0.000 0.861 391 Q CB -0.035 28.732 28.738 0.047 0.000 0.953 391 Q HN 0.312 nan 8.270 nan 0.000 0.490 392 Q N 1.749 121.582 119.800 0.056 0.000 2.348 392 Q HA -0.023 4.317 4.340 -0.000 0.000 0.331 392 Q C -0.138 175.892 176.000 0.050 0.000 1.099 392 Q CA 0.244 56.082 55.803 0.058 0.000 1.021 392 Q CB 0.198 28.964 28.738 0.047 0.000 1.166 392 Q HN 0.311 nan 8.270 nan 0.000 0.393 393 I N 0.629 121.224 120.570 0.043 0.000 3.237 393 I HA 0.673 4.843 4.170 -0.000 0.000 0.308 393 I C -0.930 175.285 176.117 0.163 0.000 1.093 393 I CA -1.188 60.149 61.300 0.062 0.000 1.001 393 I CB 2.273 40.232 38.000 -0.069 0.000 1.245 393 I HN 0.852 nan 8.210 nan 0.000 0.485 394 N N 0.342 119.265 118.700 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 -0.572 52.791 53.050 0.522 0.000 0.880 394 N CB 1.842 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 0.059 119.397 119.070 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 1.149 30.589 29.762 -0.536 0.000 1.816 395 H HN 0.727 nan 8.280 nan 0.000 0.518 396 H N 4.909 124.115 119.070 0.227 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 0.245 0.000 1.181 396 H CA 0.074 56.079 56.048 -0.072 0.000 1.376 396 H CB 1.181 30.689 29.762 -0.422 0.000 1.488 396 H HN 0.637 nan 8.280 nan 0.000 0.583 397 W N 3.625 124.326 121.300 -0.998 0.000 3.363 397 W HA 0.241 4.901 4.660 -0.000 0.000 0.306 397 W C -1.879 174.241 176.519 -0.665 0.000 1.253 397 W CA -0.460 56.507 57.345 -0.629 0.000 1.195 397 W CB 1.344 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 3.541 122.046 119.070 -0.941 0.000 3.013 398 H HA 0.357 4.913 4.556 -0.000 0.000 0.326 398 H C -1.011 174.062 175.328 -0.425 0.000 0.973 398 H CA -0.297 55.452 56.048 -0.498 0.000 1.369 398 H CB 1.462 31.031 29.762 -0.322 0.000 1.598 398 H HN 0.304 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 0.575 4.895 4.320 -0.000 0.000 0.250 399 K C -0.616 175.657 176.600 -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 33.163 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