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_C 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 0.000 175.753 175.800 -0.079 0.000 0.967 1 F CA 0.000 57.920 58.000 -0.132 0.000 1.383 1 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 2 N N -0.475 117.675 118.700 -0.917 0.000 2.629 2 N HA 0.453 5.193 4.740 -0.000 0.000 0.279 2 N C -0.262 175.004 175.510 -0.406 0.000 1.344 2 N CA -0.555 52.025 53.050 -0.784 0.000 0.789 2 N CB 1.871 39.414 38.487 -1.573 0.000 1.508 2 N HN 0.047 nan 8.380 nan 0.000 0.516 3 c N -0.553 117.908 118.600 -0.231 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 -0.093 0.000 1.335 3 c CA -0.281 55.961 56.329 -0.146 0.000 1.734 3 c CB -1.239 41.183 42.510 -0.147 0.000 2.027 3 c HN 0.637 nan 8.230 nan 0.000 0.496 4 L N 2.060 123.254 121.223 -0.048 0.000 2.678 4 L HA 0.315 4.655 4.340 -0.000 0.000 0.285 4 L C 1.240 178.098 176.870 -0.021 0.000 1.233 4 L CA 1.757 56.586 54.840 -0.017 0.000 0.920 4 L CB -0.467 41.535 42.059 -0.094 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 0.508 175.433 174.900 0.041 0.000 0.997 5 G CA 0.244 45.356 45.100 0.020 0.000 0.623 5 G HN 0.583 nan 8.290 nan 0.000 0.514 6 M N 1.536 121.165 119.600 0.049 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 0.531 55.861 55.300 0.051 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 1.091 116.856 115.700 0.109 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 0.250 58.544 58.200 0.157 0.000 0.928 7 S CB 0.022 63.264 63.200 0.070 0.000 0.781 7 S HN 0.735 nan 8.310 nan 0.000 0.518 8 N N 2.376 121.114 118.700 0.063 0.000 3.324 8 N HA 0.277 5.017 4.740 -0.000 0.000 0.302 8 N C -0.641 174.824 175.510 -0.075 0.000 1.360 8 N CA 0.014 53.070 53.050 0.009 0.000 1.190 8 N CB 0.453 38.938 38.487 -0.003 0.000 1.462 8 N HN 0.483 nan 8.380 nan 0.000 0.532 9 R N 0.458 120.858 120.500 -0.166 0.000 2.664 9 R HA 0.359 4.699 4.340 -0.000 0.000 0.286 9 R C -1.374 174.689 176.300 -0.394 0.000 0.967 9 R CA -0.486 55.387 56.100 -0.378 0.000 0.933 9 R CB 1.294 31.235 30.300 -0.599 0.000 1.146 9 R HN 0.077 nan 8.270 nan 0.000 0.468 10 D N 3.205 123.363 120.400 -0.403 0.000 2.896 10 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 10 D C -1.115 174.957 176.300 -0.380 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 0.445 176.202 175.800 -0.072 0.000 1.105 11 F CA -0.455 57.489 58.000 -0.094 0.000 1.087 11 F CB 1.291 40.234 39.000 -0.095 0.000 1.143 11 F HN -0.007 nan 8.300 nan 0.000 0.491 12 L N 2.126 123.389 121.223 0.067 0.000 2.409 12 L HA 0.500 4.840 4.340 -0.000 0.000 0.262 12 L C -1.117 175.755 176.870 0.003 0.000 0.992 12 L CA -0.965 53.888 54.840 0.021 0.000 0.817 12 L CB 2.461 44.509 42.059 -0.018 0.000 1.350 12 L HN 0.429 nan 8.230 nan 0.000 0.411 13 E N 0.869 121.058 120.200 -0.018 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 -0.214 56.159 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 -0.106 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 -2.384 117.374 119.914 -0.260 0.000 3.069 15 V HA 0.542 4.662 4.120 -0.000 0.000 0.312 15 V C -0.435 175.551 176.094 -0.180 0.000 1.369 15 V CA -0.649 61.510 62.300 -0.234 0.000 1.047 15 V CB 1.557 33.170 31.823 -0.350 0.000 1.098 15 V HN 0.325 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 0.835 175.368 174.600 -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 1.826 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 0.020 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 -0.186 122.507 122.820 -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 52.659 52.037 -0.381 0.000 0.830 18 A CB 0.742 19.348 19.000 -0.657 0.000 1.112 18 A HN 1.397 nan 8.150 nan 0.000 0.508 19 T N -0.665 113.779 114.554 -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 -0.362 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 -0.313 120.983 121.300 -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 -0.006 0.000 1.150 20 W CB 1.051 30.507 29.460 -0.007 0.000 1.470 20 W HN -0.214 nan 8.180 nan 0.000 0.578 21 V N 1.334 121.403 119.914 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 0.099 0.000 0.974 21 V CB 2.219 34.039 31.823 -0.004 0.000 1.040 21 V HN 0.492 nan 8.190 nan 0.000 0.428 22 D N 2.546 123.102 120.400 0.260 0.000 2.163 22 D HA 0.734 5.374 4.640 -0.000 0.000 0.248 22 D C -0.669 175.693 176.300 0.103 0.000 1.035 22 D CA -0.110 54.019 54.000 0.215 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 1.234 122.501 121.223 0.072 0.000 2.397 23 L HA 0.608 4.948 4.340 -0.000 0.000 0.251 23 L C -1.856 175.021 176.870 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 44.346 42.059 0.030 0.000 1.468 23 L HN 0.157 nan 8.230 nan 0.000 0.411 24 V N 2.893 122.799 119.914 -0.012 0.000 2.569 24 V HA 0.552 4.672 4.120 -0.000 0.000 0.301 24 V C -0.709 175.364 176.094 -0.035 0.000 1.044 24 V CA -0.370 61.912 62.300 -0.031 0.000 0.874 24 V CB 1.713 33.502 31.823 -0.057 0.000 1.002 24 V HN 0.636 nan 8.190 nan 0.000 0.424 25 L N 5.064 126.270 121.223 -0.027 0.000 2.342 25 L HA 0.831 5.171 4.340 -0.000 0.000 0.271 25 L C -0.297 176.589 176.870 0.026 0.000 1.008 25 L CA -0.465 54.363 54.840 -0.020 0.000 0.818 25 L CB 2.109 44.147 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 0.060 0.000 0.946 26 E CA -0.565 55.922 56.400 0.144 0.000 0.769 26 E CB 1.492 31.395 29.700 0.338 0.000 1.230 26 E HN 0.579 nan 8.360 nan 0.000 0.442 27 G N 3.364 112.186 108.800 0.037 0.000 3.562 27 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.296 27 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.296 27 G C 0.714 175.614 174.900 0.000 0.000 0.884 27 G CA 1.653 46.758 45.100 0.009 0.000 0.739 27 G HN 0.935 nan 8.290 nan 0.000 1.278 28 D N 0.837 121.236 120.400 -0.002 0.000 2.344 28 D HA 0.242 4.882 4.640 -0.000 0.000 0.242 28 D C 1.160 177.451 176.300 -0.014 0.000 1.159 28 D CA 0.755 54.748 54.000 -0.010 0.000 0.859 28 D CB -0.457 40.338 40.800 -0.008 0.000 0.925 28 D HN 0.590 nan 8.370 nan 0.000 0.510 29 S N -1.559 114.132 115.700 -0.015 0.000 2.690 29 S HA 0.658 5.128 4.470 -0.000 0.000 0.291 29 S C -0.262 174.305 174.600 -0.056 0.000 1.138 29 S CA -0.917 57.263 58.200 -0.033 0.000 1.013 29 S CB 1.810 64.994 63.200 -0.026 0.000 1.053 29 S HN 0.322 nan 8.310 nan 0.000 0.539 30 c N 0.691 119.238 118.600 -0.088 0.000 3.080 30 c HA 0.883 5.453 4.570 -0.000 0.000 0.307 30 c C -1.310 172.685 174.090 -0.158 0.000 1.311 30 c CA -0.148 56.114 56.329 -0.113 0.000 1.533 30 c CB 1.277 43.709 42.510 -0.131 0.000 1.970 30 c HN 0.872 nan 8.230 nan 0.000 0.467 31 V N 2.731 122.552 119.914 -0.154 0.000 2.733 31 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 31 V C -0.284 175.695 176.094 -0.191 0.000 1.084 31 V CA -0.210 61.974 62.300 -0.195 0.000 0.905 31 V CB 2.401 34.155 31.823 -0.116 0.000 1.010 31 V HN 0.981 nan 8.190 nan 0.000 0.424 32 T N 6.265 120.619 114.554 -0.334 0.000 2.795 32 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 32 T C -0.383 174.227 174.700 -0.150 0.000 0.980 32 T CA -0.123 61.825 62.100 -0.253 0.000 1.012 32 T CB 0.909 69.494 68.868 -0.473 0.000 0.936 32 T HN 0.395 nan 8.240 nan 0.000 0.457 33 I N 3.505 124.031 120.570 -0.074 0.000 2.465 33 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 33 I C -0.285 175.802 176.117 -0.050 0.000 1.014 33 I CA -0.731 60.542 61.300 -0.045 0.000 1.093 33 I CB 1.761 39.745 38.000 -0.027 0.000 1.267 33 I HN 0.389 nan 8.210 nan 0.000 0.431 34 M N 5.009 124.586 119.600 -0.038 0.000 2.528 34 M HA 0.591 5.071 4.480 -0.000 0.000 0.321 34 M C -0.779 175.490 176.300 -0.052 0.000 1.153 34 M CA -0.456 54.815 55.300 -0.048 0.000 0.951 34 M CB 2.363 34.942 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 0.464 4.934 4.470 -0.000 0.000 0.275 35 S C -1.062 173.509 174.600 -0.048 0.000 1.175 35 S CA -1.197 56.970 58.200 -0.056 0.000 0.982 35 S CB 1.460 64.626 63.200 -0.056 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 -0.039 4.281 4.320 -0.000 0.000 0.279 36 K C 0.137 176.717 176.600 -0.032 0.000 0.983 36 K CA 1.359 57.623 56.287 -0.039 0.000 1.078 36 K CB -0.459 32.017 32.500 -0.039 0.000 0.852 36 K HN 0.695 nan 8.250 nan 0.000 0.490 37 D N 1.654 122.038 120.400 -0.027 0.000 2.955 37 D HA -0.235 4.405 4.640 -0.000 0.000 0.226 37 D C -0.697 175.592 176.300 -0.019 0.000 1.178 37 D CA 1.260 55.246 54.000 -0.022 0.000 0.808 37 D CB -0.581 40.206 40.800 -0.021 0.000 1.099 37 D HN 0.567 nan 8.370 nan 0.000 0.421 38 K N -0.609 119.777 120.400 -0.022 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 -0.020 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 -0.674 176.575 177.300 -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 -0.190 0.000 0.877 40 T N 1.793 116.295 114.554 -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 -0.343 61.693 62.100 -0.107 0.000 1.061 40 T CB 0.150 68.844 68.868 -0.290 0.000 1.007 40 T HN 0.325 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 0.735 4.905 4.170 -0.000 0.000 0.313 41 I C -1.761 174.449 176.117 0.155 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 2.831 123.336 120.400 0.176 0.000 2.620 42 D HA 0.513 5.153 4.640 -0.000 0.000 0.252 42 D C -0.681 175.669 176.300 0.084 0.000 1.207 42 D CA -0.162 53.921 54.000 0.138 0.000 0.884 42 D CB 2.740 43.660 40.800 0.200 0.000 1.262 42 D HN 0.322 nan 8.370 nan 0.000 0.552 43 V N 2.497 122.434 119.914 0.038 0.000 2.481 43 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 43 V C 0.166 176.258 176.094 -0.004 0.000 1.042 43 V CA -0.460 61.866 62.300 0.043 0.000 0.928 43 V CB 1.710 33.565 31.823 0.054 0.000 0.986 43 V HN 0.423 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 -1.356 175.207 176.600 -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 -0.056 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 0.143 176.416 176.300 -0.044 0.000 1.229 45 M CA -0.395 54.875 55.300 -0.049 0.000 1.081 45 M CB 1.043 33.625 32.600 -0.029 0.000 1.606 45 M HN 0.824 nan 8.290 nan 0.000 0.467 46 M N 2.745 122.309 119.600 -0.060 0.000 2.257 46 M HA 0.125 4.605 4.480 -0.000 0.000 0.260 46 M C 0.522 176.799 176.300 -0.038 0.000 1.102 46 M CA 1.138 56.401 55.300 -0.062 0.000 1.169 46 M CB -0.879 31.658 32.600 -0.104 0.000 1.323 46 M HN 0.624 nan 8.290 nan 0.000 0.447 47 N N -0.425 118.261 118.700 -0.024 0.000 2.284 47 N HA 0.527 5.267 4.740 -0.000 0.000 0.289 47 N C -1.760 173.768 175.510 0.029 0.000 1.179 47 N CA -0.257 52.785 53.050 -0.013 0.000 0.774 47 N CB 1.855 40.315 38.487 -0.046 0.000 1.548 47 N HN 0.005 nan 8.380 nan 0.000 0.473 48 M N 1.610 121.217 119.600 0.011 0.000 2.134 48 M HA 0.466 4.946 4.480 -0.000 0.000 0.310 48 M C -1.016 175.232 176.300 -0.085 0.000 0.966 48 M CA -0.469 54.823 55.300 -0.013 0.000 0.922 48 M CB 1.901 34.540 32.600 0.065 0.000 1.537 48 M HN 0.312 nan 8.290 nan 0.000 0.424 49 E N 1.469 121.576 120.200 -0.155 0.000 2.408 49 E HA 0.733 5.083 4.350 -0.000 0.000 0.275 49 E C -1.236 175.279 176.600 -0.142 0.000 0.935 49 E CA -1.000 55.326 56.400 -0.122 0.000 0.775 49 E CB 2.700 32.341 29.700 -0.098 0.000 1.277 49 E HN 0.718 nan 8.360 nan 0.000 0.455 50 A N 1.156 123.919 122.820 -0.096 0.000 2.322 50 A HA 0.583 4.903 4.320 -0.000 0.000 0.327 50 A C -0.024 177.519 177.584 -0.069 0.000 1.394 50 A CA -0.348 51.641 52.037 -0.079 0.000 0.921 50 A CB 0.232 19.206 19.000 -0.043 0.000 1.153 50 A HN 0.536 nan 8.150 nan 0.000 0.523 51 A N 3.720 126.497 122.820 -0.072 0.000 3.181 51 A HA 0.538 4.858 4.320 -0.000 0.000 0.293 51 A C 0.200 177.758 177.584 -0.043 0.000 1.346 51 A CA -0.495 51.507 52.037 -0.058 0.000 1.018 51 A CB -0.481 18.483 19.000 -0.060 0.000 1.093 51 A HN 0.753 nan 8.150 nan 0.000 0.629 52 N N 0.064 118.769 118.700 0.010 0.000 3.849 52 N HA -0.016 4.724 4.740 -0.000 0.000 0.109 52 N C -0.820 174.714 175.510 0.040 0.000 0.848 52 N CA -0.112 52.950 53.050 0.019 0.000 3.154 52 N CB -0.865 37.628 38.487 0.010 0.000 1.283 52 N HN 0.351 nan 8.380 nan 0.000 0.806 53 L N 0.745 122.007 121.223 0.065 0.000 2.479 53 L HA 0.808 5.148 4.340 -0.000 0.000 0.249 53 L C 0.766 177.683 176.870 0.078 0.000 1.178 53 L CA -0.357 54.533 54.840 0.084 0.000 0.811 53 L CB 0.782 42.920 42.059 0.132 0.000 1.187 53 L HN 0.311 nan 8.230 nan 0.000 0.480 54 A N 0.585 123.451 122.820 0.076 0.000 2.455 54 A HA 0.402 4.722 4.320 -0.000 0.000 0.300 54 A C -0.764 176.858 177.584 0.063 0.000 1.040 54 A CA -0.572 51.505 52.037 0.068 0.000 0.697 54 A CB 1.515 20.552 19.000 0.061 0.000 1.265 54 A HN 0.716 nan 8.150 nan 0.000 0.407 55 E N 0.874 121.108 120.200 0.055 0.000 2.408 55 E HA 0.387 4.737 4.350 -0.000 0.000 0.259 55 E C -0.117 176.506 176.600 0.037 0.000 1.110 55 E CA -0.051 56.371 56.400 0.037 0.000 0.929 55 E CB 0.782 30.510 29.700 0.047 0.000 0.971 55 E HN 0.380 nan 8.360 nan 0.000 0.438 56 V N 1.840 121.758 119.914 0.007 0.000 3.165 56 V HA 0.228 4.348 4.120 -0.000 0.000 0.231 56 V C 0.315 176.415 176.094 0.010 0.000 1.365 56 V CA 0.079 62.385 62.300 0.010 0.000 1.286 56 V CB 0.795 32.590 31.823 -0.048 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 0.026 0.000 2.846 57 R HA 0.736 5.076 4.340 -0.000 0.000 0.263 57 R C -1.798 174.528 176.300 0.043 0.000 1.080 57 R CA -0.166 55.931 56.100 -0.004 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 0.802 116.458 115.700 -0.074 0.000 2.357 58 S HA 0.305 4.775 4.470 -0.000 0.000 0.209 58 S C -1.706 172.901 174.600 0.012 0.000 0.981 58 S CA -0.646 57.575 58.200 0.035 0.000 1.106 58 S CB -0.067 63.185 63.200 0.086 0.000 1.266 58 S HN 0.408 nan 8.310 nan 0.000 0.410 59 Y N 0.759 121.190 120.300 0.218 0.000 2.309 59 Y HA 0.470 5.020 4.550 -0.000 0.000 0.327 59 Y C 0.971 177.008 175.900 0.229 0.000 1.172 59 Y CA -0.527 57.698 58.100 0.209 0.000 1.280 59 Y CB 0.537 39.084 38.460 0.145 0.000 1.234 59 Y HN 0.535 nan 8.280 nan 0.000 0.512 60 c N 2.200 121.032 118.600 0.387 0.000 2.486 60 c HA 0.543 5.113 4.570 -0.000 0.000 0.348 60 c C -0.914 173.374 174.090 0.329 0.000 1.203 60 c CA -1.144 55.377 56.329 0.322 0.000 1.911 60 c CB 0.932 43.594 42.510 0.254 0.000 2.340 60 c HN 0.672 nan 8.230 nan 0.000 0.511 61 Y N 1.237 121.620 120.300 0.138 0.000 2.376 61 Y HA 0.735 5.285 4.550 -0.000 0.000 0.340 61 Y C -0.269 175.667 175.900 0.060 0.000 0.965 61 Y CA -0.595 57.566 58.100 0.102 0.000 1.078 61 Y CB 1.140 39.653 38.460 0.089 0.000 1.193 61 Y HN 0.382 nan 8.280 nan 0.000 0.452 62 L N 1.710 122.928 121.223 -0.008 0.000 2.283 62 L HA 0.823 5.162 4.340 -0.000 0.000 0.259 62 L C 0.160 176.970 176.870 -0.100 0.000 1.027 62 L CA -0.520 54.277 54.840 -0.071 0.000 0.828 62 L CB 1.692 43.621 42.059 -0.217 0.000 1.380 62 L HN 0.745 nan 8.230 nan 0.000 0.425 63 A N -0.299 122.425 122.820 -0.161 0.000 2.538 63 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 63 A C 0.274 177.740 177.584 -0.197 0.000 2.355 63 A CA 0.804 52.759 52.037 -0.136 0.000 1.493 63 A CB -0.984 17.959 19.000 -0.094 0.000 1.143 63 A HN 0.798 nan 8.150 nan 0.000 0.452 64 T N -0.001 114.423 114.554 -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 0.713 62.688 62.100 -0.209 0.000 2.724 64 T CB -0.851 67.878 68.868 -0.231 0.000 0.994 64 T HN 0.841 nan 8.240 nan 0.000 0.380 65 V N 3.055 122.905 119.914 -0.107 0.000 2.886 65 V HA 0.188 4.308 4.120 -0.000 0.000 0.368 65 V C 1.066 177.159 176.094 -0.001 0.000 1.313 65 V CA 0.014 62.290 62.300 -0.041 0.000 1.491 65 V CB 0.189 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 -1.584 114.125 115.700 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 0.274 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 1.948 122.436 120.400 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 0.288 54.405 54.000 0.196 0.000 0.898 67 D CB 0.967 42.053 40.800 0.478 0.000 1.202 67 D HN 0.306 nan 8.370 nan 0.000 0.428 68 L N 0.290 121.498 121.223 -0.024 0.000 2.283 68 L HA 0.611 4.951 4.340 -0.000 0.000 0.259 68 L C -0.114 176.630 176.870 -0.209 0.000 1.027 68 L CA -0.753 54.033 54.840 -0.089 0.000 0.828 68 L CB 2.033 44.066 42.059 -0.044 0.000 1.380 68 L HN 0.246 nan 8.230 nan 0.000 0.425 69 S N -0.524 115.062 115.700 -0.190 0.000 2.543 69 S HA 0.551 5.021 4.470 -0.000 0.000 0.274 69 S C -1.017 173.502 174.600 -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 -0.445 114.043 114.554 -0.111 0.000 3.318 70 T HA 0.377 4.727 4.350 -0.000 0.000 0.304 70 T C -0.946 173.714 174.700 -0.067 0.000 1.051 70 T CA -0.818 61.234 62.100 -0.081 0.000 1.546 70 T CB 0.408 69.237 68.868 -0.065 0.000 0.875 70 T HN 0.318 nan 8.240 nan 0.000 0.578 71 K N 2.928 123.283 120.400 -0.076 0.000 2.382 71 K HA 0.613 4.933 4.320 -0.000 0.000 0.286 71 K C 0.220 176.799 176.600 -0.034 0.000 1.062 71 K CA -0.077 56.173 56.287 -0.062 0.000 1.000 71 K CB -0.217 32.234 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 -0.001 0.000 1.147 72 A CA -0.259 51.774 52.037 -0.007 0.000 0.818 72 A CB 0.960 19.961 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 -0.302 177.284 177.584 0.002 0.000 1.049 73 A CA -0.381 51.659 52.037 0.004 0.000 0.715 73 A CB 0.486 19.490 19.000 0.008 0.000 1.222 73 A HN 0.970 nan 8.150 nan 0.000 0.428 74 c N 2.819 121.419 118.600 -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 -0.403 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 64.393 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 1.494 116.043 114.554 -0.009 0.000 8.089 76 T HA -0.198 4.152 4.350 -0.000 0.000 0.315 76 T C 0.935 175.633 174.700 -0.004 0.000 2.025 76 T CA 1.469 63.565 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 0.598 120.196 119.600 -0.004 0.000 2.561 77 M HA 0.320 4.800 4.480 -0.000 0.000 0.238 77 M C 1.756 178.058 176.300 0.002 0.000 1.131 77 M CA 1.232 56.532 55.300 -0.001 0.000 1.046 77 M CB -0.870 31.730 32.600 -0.001 0.000 1.532 77 M HN 0.713 nan 8.290 nan 0.000 0.497 78 G N 1.103 109.904 108.800 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 -0.477 174.427 174.900 0.007 0.000 1.291 78 G CA -0.624 44.478 45.100 0.004 0.000 0.904 78 G HN 0.405 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 0.382 176.999 176.600 0.029 0.000 1.155 79 E CA -0.138 56.273 56.400 0.018 0.000 0.936 79 E CB 1.327 31.038 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 19.673 19.000 0.009 0.000 1.206 80 A HN 0.649 nan 8.150 nan 0.000 0.470 81 H N 2.766 121.826 119.070 -0.016 0.000 2.638 81 H HA 0.414 4.970 4.556 -0.000 0.000 0.317 81 H C -0.541 174.773 175.328 -0.023 0.000 1.006 81 H CA -0.482 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 3.599 122.023 118.700 -0.460 0.000 2.472 82 N HA -0.014 4.726 4.740 -0.000 0.000 0.277 82 N C 0.316 175.465 175.510 -0.602 0.000 1.081 82 N CA -0.042 52.762 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 0.335 176.544 176.300 -0.151 0.000 0.982 83 D CA 1.060 54.914 54.000 -0.243 0.000 0.857 83 D CB 0.364 41.097 40.800 -0.112 0.000 0.934 83 D HN 0.434 nan 8.370 nan 0.000 0.475 84 K N 1.069 121.373 120.400 -0.161 0.000 2.878 84 K HA -0.008 4.312 4.320 -0.000 0.000 0.242 84 K C 1.331 177.927 176.600 -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 32.296 32.500 -0.204 0.000 0.993 84 K HN 0.206 nan 8.250 nan 0.000 0.476 85 R N -0.608 119.863 120.500 -0.049 0.000 2.476 85 R HA 0.174 4.514 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 0.166 123.021 122.820 0.058 0.000 1.930 86 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 86 A C 0.605 178.205 177.584 0.027 0.000 1.176 86 A CA 1.011 53.083 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 -1.750 52.245 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 0.376 63.386 63.100 -0.150 0.000 0.751 88 P CB -0.040 31.515 31.700 -0.241 0.000 1.103 89 A N -1.574 121.178 122.820 -0.114 0.000 1.986 89 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 89 A C 0.688 177.895 177.584 -0.627 0.000 1.171 89 A CA 1.552 53.416 52.037 -0.290 0.000 0.640 89 A CB -0.708 18.245 19.000 -0.078 0.000 0.811 89 A HN 0.207 nan 8.150 nan 0.000 0.451 90 F N -2.852 117.077 119.950 -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 56.922 58.000 -0.017 0.000 0.957 90 F CB 2.062 41.047 39.000 -0.024 0.000 1.365 90 F HN -0.044 nan 8.300 nan 0.000 0.475 91 V N -0.531 119.494 119.914 0.186 0.000 2.370 91 V HA 0.662 4.782 4.120 -0.000 0.000 0.283 91 V C -0.638 175.497 176.094 0.067 0.000 1.023 91 V CA -0.971 61.364 62.300 0.058 0.000 0.857 91 V CB 0.431 32.264 31.823 0.016 0.000 0.985 91 V HN 0.790 nan 8.190 nan 0.000 0.443 92 c N 4.815 123.430 118.600 0.025 0.000 2.397 92 c HA 0.860 5.430 4.570 -0.000 0.000 0.343 92 c C 0.303 174.394 174.090 0.001 0.000 1.188 92 c CA -0.602 55.732 56.329 0.009 0.000 1.992 92 c CB 1.203 43.708 42.510 -0.009 0.000 2.358 92 c HN 1.020 nan 8.230 nan 0.000 0.518 93 R N 1.047 121.546 120.500 -0.000 0.000 2.515 93 R HA 0.319 4.659 4.340 -0.000 0.000 0.278 93 R C -1.180 175.117 176.300 -0.005 0.000 1.107 93 R CA -0.402 55.696 56.100 -0.004 0.000 0.945 93 R CB 1.596 31.896 30.300 0.001 0.000 1.219 93 R HN 0.785 nan 8.270 nan 0.000 0.434 94 Q N 0.556 120.351 119.800 -0.008 0.000 2.260 94 Q HA 0.647 4.987 4.340 -0.000 0.000 0.238 94 Q C 0.156 176.150 176.000 -0.009 0.000 0.948 94 Q CA -0.606 55.193 55.803 -0.006 0.000 0.895 94 Q CB 1.874 30.611 28.738 -0.002 0.000 1.218 94 Q HN 0.779 nan 8.270 nan 0.000 0.470 95 G N -0.601 108.198 108.800 -0.002 0.000 2.606 95 G HA2 0.558 4.518 3.960 -0.000 0.000 0.300 95 G HA3 0.558 4.518 3.960 -0.000 0.000 0.300 95 G C -1.474 173.430 174.900 0.007 0.000 1.360 95 G CA -0.506 44.596 45.100 0.003 0.000 0.783 95 G HN 0.549 nan 8.290 nan 0.000 0.484 96 V N -2.633 117.289 119.914 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 33.267 31.823 0.013 0.000 1.009 96 V HN 0.796 nan 8.190 nan 0.000 0.426 97 V N 2.187 122.118 119.914 0.027 0.000 2.588 97 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 97 V C -0.583 175.538 176.094 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 5.378 125.808 120.400 0.051 0.000 2.401 98 D HA 0.388 5.028 4.640 -0.000 0.000 0.254 98 D C 0.291 176.640 176.300 0.082 0.000 1.192 98 D CA 0.408 54.443 54.000 0.059 0.000 0.885 98 D CB 0.910 41.739 40.800 0.049 0.000 1.147 98 D HN 0.727 nan 8.370 nan 0.000 0.478 99 R N 0.528 121.089 120.500 0.101 0.000 2.907 99 R HA 0.726 5.066 4.340 -0.000 0.000 0.266 99 R C -0.120 176.260 176.300 0.133 0.000 1.031 99 R CA -1.033 55.142 56.100 0.125 0.000 0.904 99 R CB 0.689 31.034 30.300 0.075 0.000 1.358 99 R HN 0.450 nan 8.270 nan 0.000 0.438 100 G N -1.180 107.629 108.800 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 -0.744 173.991 174.900 -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 1.440 122.331 121.300 -0.681 0.000 2.332 101 W HA 0.027 4.687 4.660 0.000 0.000 0.321 101 W C 2.729 179.264 176.519 0.026 0.000 1.219 101 W CA 2.094 59.325 57.345 -0.190 0.000 1.277 101 W CB -1.551 27.934 29.460 0.042 0.000 1.161 101 W HN 0.779 nan 8.180 nan 0.000 0.476 102 G N 0.992 110.063 108.800 0.452 0.000 2.656 102 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.223 102 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.223 102 G C 0.628 175.627 174.900 0.164 0.000 1.130 102 G CA 1.704 46.973 45.100 0.282 0.000 0.758 102 G HN 0.479 nan 8.290 nan 0.000 0.608 103 N N -2.017 116.764 118.700 0.136 0.000 2.696 103 N HA 0.439 5.179 4.740 -0.000 0.000 0.308 103 N C 0.916 176.460 175.510 0.057 0.000 1.915 103 N CA 0.373 53.472 53.050 0.081 0.000 0.906 103 N CB 0.755 39.285 38.487 0.072 0.000 1.284 103 N HN 0.442 nan 8.380 nan 0.000 0.488 104 G N -0.673 108.161 108.800 0.057 0.000 2.220 104 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.269 104 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.269 104 G C 0.223 175.139 174.900 0.026 0.000 0.977 104 G CA 0.381 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 0.652 119.260 118.600 0.014 0.000 2.370 105 c HA 0.700 5.269 4.570 -0.000 0.000 0.354 105 c C 2.274 176.354 174.090 -0.017 0.000 1.218 105 c CA 0.691 57.006 56.329 -0.022 0.000 2.154 105 c CB 0.705 43.179 42.510 -0.060 0.000 2.391 105 c HN 0.758 nan 8.230 nan 0.000 0.540 106 G N 3.637 112.437 108.800 -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 0.709 45.850 45.100 0.068 0.000 0.776 106 G HN 0.671 nan 8.290 nan 0.000 0.542 107 L N -1.178 119.904 121.223 -0.236 0.000 2.298 107 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 107 L C -0.969 175.564 176.870 -0.561 0.000 1.010 107 L CA -1.129 53.505 54.840 -0.344 0.000 0.812 107 L CB 1.715 43.694 42.059 -0.134 0.000 1.331 107 L HN -0.083 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 0.682 176.411 175.800 -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 0.643 121.058 120.400 0.025 0.000 2.383 110 K HA 0.490 4.810 4.320 -0.000 0.000 0.286 110 K C 0.582 177.189 176.600 0.012 0.000 1.051 110 K CA 0.424 56.723 56.287 0.020 0.000 0.974 110 K CB 0.853 33.362 32.500 0.015 0.000 0.968 110 K HN 0.941 nan 8.250 nan 0.000 0.475 111 G N 0.968 109.776 108.800 0.015 0.000 2.420 111 G HA2 0.220 4.180 3.960 -0.000 0.000 0.331 111 G HA3 0.220 4.180 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 0.473 nan 8.290 nan 0.000 0.479 112 S N 0.032 115.736 115.700 0.007 0.000 2.584 112 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 112 S C 0.006 174.608 174.600 0.004 0.000 1.346 112 S CA -0.142 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 0.402 nan 8.310 nan 0.000 0.542 113 I N 2.104 122.675 120.570 0.001 0.000 2.685 113 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 113 I C -1.852 174.259 176.117 -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 40.263 38.000 -0.007 0.000 1.301 113 I HN 0.670 nan 8.210 nan 0.000 0.425 114 D N 4.799 125.185 120.400 -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 -0.028 0.000 0.956 114 D CB 1.095 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 -0.544 113.981 114.554 -0.047 0.000 2.881 115 T HA 0.731 5.081 4.350 -0.000 0.000 0.278 115 T C 0.116 174.779 174.700 -0.060 0.000 0.982 115 T CA -0.477 61.583 62.100 -0.067 0.000 0.989 115 T CB 1.182 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 0.116 174.208 174.090 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 43.307 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 51.665 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 -0.113 120.548 120.400 0.435 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 0.503 nan 8.250 nan 0.000 0.466 119 F N 1.391 121.188 119.950 -0.255 0.000 2.607 119 F HA 0.547 5.074 4.527 -0.000 0.000 0.322 119 F C -1.162 174.536 175.800 -0.170 0.000 1.176 119 F CA -0.204 57.694 58.000 -0.170 0.000 0.977 119 F CB 1.869 40.780 39.000 -0.149 0.000 1.242 119 F HN 0.640 nan 8.300 nan 0.000 0.465 120 A N 3.186 125.860 122.820 -0.244 0.000 2.594 120 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 120 A C -1.594 175.878 177.584 -0.186 0.000 1.105 120 A CA -0.735 51.235 52.037 -0.112 0.000 0.694 120 A CB 1.304 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 -0.051 118.523 118.600 -0.044 0.000 2.397 121 c HA 0.825 5.395 4.570 -0.000 0.000 0.343 121 c C 1.297 175.380 174.090 -0.012 0.000 1.188 121 c CA 0.373 56.694 56.329 -0.013 0.000 1.992 121 c CB 1.374 43.938 42.510 0.090 0.000 2.358 121 c HN 0.906 nan 8.230 nan 0.000 0.518 122 S N 0.746 116.453 115.700 0.012 0.000 2.885 122 S HA 0.220 4.690 4.470 -0.000 0.000 0.172 122 S C 0.360 175.003 174.600 0.071 0.000 0.703 122 S CA 0.597 58.815 58.200 0.030 0.000 0.820 122 S CB -0.196 63.020 63.200 0.026 0.000 0.766 122 S HN 0.968 nan 8.310 nan 0.000 0.605 123 T N 2.462 117.083 114.554 0.112 0.000 2.811 123 T HA 0.443 4.793 4.350 -0.000 0.000 0.309 123 T C -0.821 173.981 174.700 0.171 0.000 1.005 123 T CA -0.611 61.567 62.100 0.129 0.000 0.955 123 T CB -0.014 68.932 68.868 0.129 0.000 0.970 123 T HN 0.078 nan 8.240 nan 0.000 0.496 124 K N 2.991 123.480 120.400 0.148 0.000 2.273 124 K HA 0.434 4.754 4.320 -0.000 0.000 0.287 124 K C 0.498 177.209 176.600 0.184 0.000 1.089 124 K CA -0.542 55.848 56.287 0.172 0.000 0.909 124 K CB 0.844 33.425 32.500 0.135 0.000 1.123 124 K HN 0.734 nan 8.250 nan 0.000 0.473 125 A N 5.913 128.880 122.820 0.245 0.000 3.052 125 A HA 0.088 4.408 4.320 -0.000 0.000 0.266 125 A C 0.690 178.436 177.584 0.270 0.000 1.855 125 A CA -0.494 51.695 52.037 0.254 0.000 1.473 125 A CB -1.284 17.906 19.000 0.317 0.000 1.038 125 A HN 0.837 nan 8.150 nan 0.000 0.619 126 I N -1.249 119.426 120.570 0.175 0.000 3.003 126 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 126 I C 0.605 176.756 176.117 0.055 0.000 1.237 126 I CA 0.211 61.586 61.300 0.125 0.000 1.417 126 I CB 0.397 38.444 38.000 0.077 0.000 1.340 126 I HN 0.335 nan 8.210 nan 0.000 0.594 127 G N 3.714 112.508 108.800 -0.011 0.000 2.718 127 G HA2 0.746 4.706 3.960 -0.000 0.000 0.295 127 G HA3 0.746 4.706 3.960 -0.000 0.000 0.295 127 G C -1.141 173.619 174.900 -0.234 0.000 1.421 127 G CA -1.018 43.931 45.100 -0.251 0.000 0.902 127 G HN 0.714 nan 8.290 nan 0.000 0.501 128 R N -0.696 119.660 120.500 -0.240 0.000 2.906 128 R HA 0.830 5.170 4.340 -0.000 0.000 0.258 128 R C -0.087 176.246 176.300 0.055 0.000 1.156 128 R CA -0.811 55.236 56.100 -0.087 0.000 0.996 128 R CB 0.699 30.980 30.300 -0.032 0.000 1.259 128 R HN 0.713 nan 8.270 nan 0.000 0.462 129 T N -1.651 112.979 114.554 0.127 0.000 2.950 129 T HA 0.724 5.074 4.350 -0.000 0.000 0.288 129 T C 0.038 174.796 174.700 0.098 0.000 1.035 129 T CA -0.803 61.404 62.100 0.178 0.000 1.028 129 T CB 0.965 69.944 68.868 0.184 0.000 1.109 129 T HN 0.377 nan 8.240 nan 0.000 0.514 130 I N 1.968 122.582 120.570 0.073 0.000 2.623 130 I HA 0.242 4.412 4.170 -0.000 0.000 0.275 130 I C -0.339 175.799 176.117 0.036 0.000 1.108 130 I CA -0.765 60.567 61.300 0.053 0.000 1.120 130 I CB 0.805 38.836 38.000 0.051 0.000 1.249 130 I HN 0.449 nan 8.210 nan 0.000 0.500 131 L N 4.962 126.205 121.223 0.035 0.000 2.514 131 L HA 0.083 4.423 4.340 -0.000 0.000 0.280 131 L C 1.280 178.164 176.870 0.023 0.000 1.223 131 L CA -0.048 54.806 54.840 0.025 0.000 0.864 131 L CB 0.085 42.159 42.059 0.025 0.000 1.118 131 L HN 0.519 nan 8.230 nan 0.000 0.494 132 K N 2.303 122.716 120.400 0.021 0.000 2.795 132 K HA -0.091 4.229 4.320 -0.000 0.000 0.223 132 K C 0.501 177.117 176.600 0.026 0.000 0.965 132 K CA 0.511 56.815 56.287 0.029 0.000 1.092 132 K CB -0.177 32.341 32.500 0.030 0.000 0.900 132 K HN 0.586 nan 8.250 nan 0.000 0.483 133 E N -0.218 119.982 120.200 -0.001 0.000 2.460 133 E HA 0.022 4.372 4.350 -0.000 0.000 0.200 133 E C 0.668 177.257 176.600 -0.020 0.000 1.011 133 E CA -0.002 56.395 56.400 -0.004 0.000 0.912 133 E CB 0.328 30.029 29.700 0.001 0.000 0.953 133 E HN 0.241 nan 8.360 nan 0.000 0.494 134 N N 0.730 119.413 118.700 -0.029 0.000 2.336 134 N HA 0.044 4.784 4.740 -0.000 0.000 0.189 134 N C -0.123 175.337 175.510 -0.083 0.000 1.113 134 N CA 0.348 53.371 53.050 -0.044 0.000 0.858 134 N CB 0.665 39.132 38.487 -0.033 0.000 0.970 134 N HN 0.100 nan 8.380 nan 0.000 0.471 135 I N 1.352 121.859 120.570 -0.104 0.000 2.337 135 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 135 I C 0.478 176.428 176.117 -0.279 0.000 1.046 135 I CA -0.174 60.999 61.300 -0.212 0.000 1.324 135 I CB 0.272 38.152 38.000 -0.200 0.000 1.409 135 I HN -0.182 nan 8.210 nan 0.000 0.494 136 K N 5.696 125.882 120.400 -0.357 0.000 2.371 136 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 136 K C -1.611 174.732 176.600 -0.429 0.000 0.934 136 K CA -0.611 55.509 56.287 -0.279 0.000 0.798 136 K CB 1.968 34.387 32.500 -0.135 0.000 1.204 136 K HN 0.226 nan 8.250 nan 0.000 0.427 137 Y N 0.910 121.208 120.300 -0.003 0.000 2.487 137 Y HA 0.295 4.845 4.550 0.000 0.000 0.337 137 Y C -0.230 175.639 175.900 -0.051 0.000 1.076 137 Y CA -0.693 57.396 58.100 -0.018 0.000 1.115 137 Y CB 1.928 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 1.896 122.147 120.200 0.084 0.000 2.267 138 E HA 0.516 4.866 4.350 -0.000 0.000 0.248 138 E C -1.810 174.691 176.600 -0.165 0.000 0.899 138 E CA -0.403 55.951 56.400 -0.076 0.000 0.764 138 E CB 1.021 30.670 29.700 -0.085 0.000 1.227 138 E HN 0.417 nan 8.360 nan 0.000 0.421 139 V N 2.518 122.202 119.914 -0.383 0.000 2.483 139 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 139 V C -0.021 175.668 176.094 -0.676 0.000 1.035 139 V CA -0.693 61.322 62.300 -0.475 0.000 0.896 139 V CB 1.479 33.035 31.823 -0.445 0.000 0.986 139 V HN 0.716 nan 8.190 nan 0.000 0.447 140 A N 6.048 128.678 122.820 -0.316 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 -0.161 0.000 0.799 140 A CB 0.638 19.599 19.000 -0.064 0.000 1.194 140 A HN 0.767 nan 8.150 nan 0.000 0.479 141 I N 2.579 123.238 120.570 0.148 0.000 2.404 141 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 141 I C -0.783 175.505 176.117 0.286 0.000 0.992 141 I CA -0.400 61.034 61.300 0.224 0.000 1.149 141 I CB 1.558 39.736 38.000 0.297 0.000 1.315 141 I HN 0.739 nan 8.210 nan 0.000 0.446 142 F N 7.472 127.457 119.950 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 -0.033 0.000 1.061 142 F CA -0.764 57.233 58.000 -0.006 0.000 0.967 142 F CB 1.578 40.432 39.000 -0.243 0.000 1.218 142 F HN 0.026 nan 8.300 nan 0.000 0.480 143 V N 4.527 123.501 119.914 -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 -1.673 0.000 1.027 143 V CA -0.737 60.853 62.300 -1.184 0.000 0.855 143 V CB 1.365 32.752 31.823 -0.727 0.000 0.995 143 V HN 0.740 nan 8.190 nan 0.000 0.424 144 H N 3.801 122.337 119.070 -0.891 0.000 4.154 144 H HA 0.105 4.661 4.556 0.000 0.000 0.224 144 H C 1.019 176.220 175.328 -0.212 0.000 1.227 144 H CA 0.508 56.374 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 -1.261 43.751 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 0.658 63.633 63.100 -0.209 0.000 0.759 146 P CB 0.632 32.093 31.700 -0.399 0.000 0.782 147 T N -1.099 113.477 114.554 0.037 0.000 2.711 147 T HA 0.757 5.107 4.350 -0.000 0.000 0.302 147 T C -0.726 174.031 174.700 0.095 0.000 1.373 147 T CA -0.775 61.395 62.100 0.116 0.000 1.000 147 T CB 1.645 70.681 68.868 0.279 0.000 1.483 147 T HN 0.447 nan 8.240 nan 0.000 0.499 148 T N -2.175 112.445 114.554 0.110 0.000 2.883 148 T HA 0.577 4.927 4.350 -0.000 0.000 0.296 148 T C 1.190 175.940 174.700 0.084 0.000 1.117 148 T CA -0.275 61.871 62.100 0.077 0.000 1.006 148 T CB 1.264 70.171 68.868 0.066 0.000 1.191 148 T HN 0.506 nan 8.240 nan 0.000 0.508 149 V N 1.181 121.122 119.914 0.045 0.000 2.278 149 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 149 V C 2.658 178.788 176.094 0.061 0.000 1.062 149 V CA 2.683 65.000 62.300 0.029 0.000 1.038 149 V CB -1.021 30.812 31.823 0.017 0.000 0.646 149 V HN 1.060 nan 8.190 nan 0.000 0.447 150 E N 1.035 121.271 120.200 0.060 0.000 1.992 150 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 150 E C 2.310 178.956 176.600 0.076 0.000 1.007 150 E CA 2.242 58.678 56.400 0.060 0.000 0.857 150 E CB -0.402 29.329 29.700 0.050 0.000 0.796 150 E HN 0.663 nan 8.360 nan 0.000 0.486 151 S N 0.071 115.817 115.700 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 1.290 59.534 58.200 0.074 0.000 0.963 151 S CB -0.676 62.563 63.200 0.066 0.000 0.754 151 S HN 0.411 nan 8.310 nan 0.000 0.519 152 H N 1.352 120.428 119.070 0.009 0.000 2.421 152 H HA -0.017 4.539 4.556 -0.000 0.000 0.298 152 H C 2.001 177.290 175.328 -0.066 0.000 1.087 152 H CA 1.653 57.660 56.048 -0.068 0.000 1.330 152 H CB -0.509 29.183 29.762 -0.116 0.000 1.388 152 H HN 0.608 nan 8.280 nan 0.000 0.526 153 G N -0.128 108.738 108.800 0.110 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 0.581 175.669 174.900 0.313 0.000 1.142 153 G CA -0.401 44.823 45.100 0.207 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 0.693 176.140 175.510 -0.106 0.000 1.152 154 N CA -0.523 52.550 53.050 0.039 0.000 0.948 154 N CB 0.654 39.150 38.487 0.014 0.000 1.111 154 N HN 0.138 nan 8.380 nan 0.000 0.485 155 Y N 4.514 124.497 120.300 -0.527 0.000 2.181 155 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 155 Y C 2.008 177.662 175.900 -0.410 0.000 1.146 155 Y CA 1.645 59.173 58.100 -0.953 0.000 1.164 155 Y CB -0.303 37.625 38.460 -0.887 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 -0.373 0.000 2.398 156 S HA -0.266 4.204 4.470 -0.000 0.000 0.220 156 S C 1.959 176.402 174.600 -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 2.709 117.179 114.554 -0.140 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 -0.063 0.000 1.050 157 T CA 1.742 63.800 62.100 -0.070 0.000 1.163 157 T CB -0.622 68.237 68.868 -0.016 0.000 0.861 157 T HN 0.279 nan 8.240 nan 0.000 0.443 158 Q N 0.379 120.143 119.800 -0.060 0.000 2.061 158 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 158 Q C 2.737 178.716 176.000 -0.036 0.000 0.984 158 Q CA 1.096 56.924 55.803 0.043 0.000 0.846 158 Q CB -1.132 27.756 28.738 0.249 0.000 0.902 158 Q HN 0.483 nan 8.270 nan 0.000 0.421 159 V N 0.639 120.390 119.914 -0.272 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 29.959 31.823 -0.509 0.000 0.641 159 V HN 0.466 nan 8.190 nan 0.000 0.445 160 G N -0.086 108.640 108.800 -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 1.547 176.440 174.900 -0.012 0.000 1.160 160 G CA 1.110 46.175 45.100 -0.059 0.000 0.767 160 G HN 0.703 nan 8.290 nan 0.000 0.571 161 A N 0.323 123.150 122.820 0.011 0.000 2.235 161 A HA 0.323 4.643 4.320 -0.000 0.000 0.208 161 A C 1.719 179.356 177.584 0.090 0.000 1.172 161 A CA 1.878 53.948 52.037 0.056 0.000 0.786 161 A CB -0.945 18.105 19.000 0.084 0.000 0.804 161 A HN 1.580 nan 8.150 nan 0.000 0.479 162 T N -3.221 111.376 114.554 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 0.207 0.000 0.756 162 T CA 1.688 63.852 62.100 0.107 0.000 1.923 162 T CB -2.669 66.242 68.868 0.072 0.000 1.848 162 T HN 0.712 nan 8.240 nan 0.000 0.835 163 Q N -0.233 119.673 119.800 0.178 0.000 2.115 163 Q HA 0.664 5.004 4.340 -0.000 0.000 0.249 163 Q C 0.323 176.416 176.000 0.154 0.000 0.830 163 Q CA 0.190 56.069 55.803 0.126 0.000 1.104 163 Q CB 1.401 30.205 28.738 0.111 0.000 1.207 163 Q HN 0.976 nan 8.270 nan 0.000 0.464 164 A N -0.489 122.466 122.820 0.225 0.000 2.566 164 A HA 0.891 5.211 4.320 -0.000 0.000 0.290 164 A C -1.058 176.728 177.584 0.337 0.000 1.071 164 A CA -0.208 52.060 52.037 0.386 0.000 0.658 164 A CB 1.405 20.754 19.000 0.582 0.000 1.285 164 A HN 0.163 nan 8.150 nan 0.000 0.427 165 G N -0.471 108.599 108.800 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 -1.595 173.499 174.900 0.322 0.000 1.484 165 G CA -0.550 44.790 45.100 0.400 0.000 0.813 165 G HN 0.874 nan 8.290 nan 0.000 0.515 166 R N 0.600 121.235 120.500 0.226 0.000 2.539 166 R HA 0.579 4.919 4.340 -0.000 0.000 0.295 166 R C -1.135 175.134 176.300 -0.051 0.000 1.138 166 R CA -0.715 55.358 56.100 -0.046 0.000 0.936 166 R CB 0.692 30.905 30.300 -0.145 0.000 1.182 166 R HN 0.583 nan 8.270 nan 0.000 0.459 167 F N 0.744 120.670 119.950 -0.042 0.000 2.639 167 F HA 0.771 5.298 4.527 -0.000 0.000 0.339 167 F C -0.448 175.275 175.800 -0.128 0.000 1.071 167 F CA -1.156 56.732 58.000 -0.186 0.000 0.994 167 F CB 1.277 40.006 39.000 -0.451 0.000 1.341 167 F HN 0.284 nan 8.300 nan 0.000 0.498 168 S N 0.570 116.328 115.700 0.097 0.000 2.568 168 S HA 0.834 5.304 4.470 -0.000 0.000 0.302 168 S C -1.033 173.702 174.600 0.225 0.000 1.082 168 S CA -0.688 57.563 58.200 0.085 0.000 1.009 168 S CB 1.558 64.766 63.200 0.013 0.000 1.069 168 S HN 0.685 nan 8.310 nan 0.000 0.500 169 I N 1.924 122.627 120.570 0.223 0.000 2.509 169 I HA 0.553 4.723 4.170 -0.000 0.000 0.293 169 I C -0.147 176.088 176.117 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 1.475 116.117 114.554 0.146 0.000 2.896 170 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 170 T C -2.516 172.245 174.700 0.100 0.000 1.108 170 T CA -2.016 60.141 62.100 0.095 0.000 1.004 170 T CB 2.227 71.121 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 1.566 178.898 177.300 0.054 0.000 1.146 171 P CA 1.346 64.490 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 -0.108 122.738 122.820 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 0.042 0.000 1.195 172 A CA 1.697 53.756 52.037 0.036 0.000 0.616 172 A CB -1.131 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 -0.971 121.881 122.820 0.055 0.000 2.709 173 A HA 0.628 4.948 4.320 -0.000 0.000 0.332 173 A C -2.205 175.430 177.584 0.085 0.000 1.241 173 A CA -1.115 50.960 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 -0.037 nan 4.420 nan 0.000 0.239 174 P C 0.564 177.924 177.300 0.100 0.000 1.184 174 P CA 1.199 64.359 63.100 0.100 0.000 0.760 174 P CB 0.212 31.958 31.700 0.076 0.000 0.884 175 S N -2.164 113.587 115.700 0.085 0.000 2.806 175 S HA 0.723 5.193 4.470 -0.000 0.000 0.315 175 S C -1.243 173.418 174.600 0.101 0.000 1.127 175 S CA -0.709 57.532 58.200 0.068 0.000 0.918 175 S CB 1.642 64.854 63.200 0.019 0.000 1.240 175 S HN -0.014 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 -1.736 173.981 175.900 -0.305 0.000 1.186 176 Y CA -0.457 57.462 58.100 -0.301 0.000 1.137 176 Y CB 1.303 39.390 38.460 -0.621 0.000 1.354 176 Y HN 0.817 nan 8.280 nan 0.000 0.469 177 T N 6.113 119.962 114.554 -1.175 0.000 2.977 177 T HA 0.330 4.680 4.350 -0.000 0.000 0.346 177 T C -1.365 172.755 174.700 -0.968 0.000 1.140 177 T CA -0.372 61.268 62.100 -0.767 0.000 1.040 177 T CB 0.070 68.665 68.868 -0.455 0.000 1.046 177 T HN 0.514 nan 8.240 nan 0.000 0.494 178 L N 4.418 125.312 121.223 -0.548 0.000 2.361 178 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 178 L C -0.027 176.821 176.870 -0.036 0.000 1.113 178 L CA -0.006 54.775 54.840 -0.099 0.000 0.849 178 L CB -0.035 42.162 42.059 0.230 0.000 1.155 178 L HN 0.346 nan 8.230 nan 0.000 0.452 179 K N 6.178 126.578 120.400 -0.001 0.000 2.172 179 K HA 0.461 4.781 4.320 -0.000 0.000 0.276 179 K C -0.600 176.051 176.600 0.085 0.000 1.013 179 K CA -0.234 56.066 56.287 0.021 0.000 0.913 179 K CB 1.016 33.516 32.500 -0.000 0.000 1.055 179 K HN 0.623 nan 8.250 nan 0.000 0.461 180 L N 2.970 124.253 121.223 0.100 0.000 2.839 180 L HA 0.244 4.584 4.340 -0.000 0.000 0.259 180 L C 0.776 177.725 176.870 0.131 0.000 1.369 180 L CA -0.567 54.370 54.840 0.160 0.000 0.845 180 L CB 0.331 42.524 42.059 0.224 0.000 1.181 180 L HN 1.042 nan 8.230 nan 0.000 0.529 181 G N 0.879 109.706 108.800 0.044 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 0.637 45.716 45.100 -0.035 0.000 0.974 181 G HN 0.554 nan 8.290 nan 0.000 0.552 182 E N -0.112 119.976 120.200 -0.188 0.000 2.510 182 E HA -0.034 4.316 4.350 -0.000 0.000 0.202 182 E C 1.497 178.009 176.600 -0.146 0.000 1.072 182 E CA 0.857 57.144 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 0.495 nan 8.360 nan 0.000 0.548 183 Y N -0.408 119.894 120.300 0.004 0.000 2.461 183 Y HA 0.193 4.743 4.550 -0.000 0.000 0.277 183 Y C 1.561 177.456 175.900 -0.008 0.000 1.182 183 Y CA 0.285 58.384 58.100 -0.002 0.000 1.276 183 Y CB -0.041 38.418 38.460 -0.002 0.000 1.087 183 Y HN 0.076 nan 8.280 nan 0.000 0.519 184 G N 1.265 110.128 108.800 0.104 0.000 2.536 184 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.277 184 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.277 184 G C -0.194 174.739 174.900 0.054 0.000 1.155 184 G CA 0.268 45.402 45.100 0.057 0.000 0.960 184 G HN 0.446 nan 8.290 nan 0.000 0.544 185 E N -2.363 117.859 120.200 0.038 0.000 2.409 185 E HA 0.592 4.942 4.350 -0.000 0.000 0.280 185 E C -1.562 175.040 176.600 0.004 0.000 1.079 185 E CA -1.033 55.376 56.400 0.014 0.000 0.840 185 E CB 1.711 31.390 29.700 -0.034 0.000 1.309 185 E HN 0.956 nan 8.360 nan 0.000 0.447 186 V N 0.855 120.767 119.914 -0.003 0.000 2.604 186 V HA 0.580 4.700 4.120 -0.000 0.000 0.305 186 V C -0.733 175.329 176.094 -0.053 0.000 1.043 186 V CA -0.546 61.756 62.300 0.004 0.000 0.888 186 V CB 2.090 33.944 31.823 0.051 0.000 0.995 186 V HN 0.813 nan 8.190 nan 0.000 0.429 187 T N 3.738 118.263 114.554 -0.050 0.000 2.892 187 T HA 0.452 4.802 4.350 -0.000 0.000 0.311 187 T C -0.317 174.358 174.700 -0.042 0.000 1.033 187 T CA -0.343 61.694 62.100 -0.105 0.000 0.991 187 T CB 1.234 70.038 68.868 -0.106 0.000 0.981 187 T HN 0.718 nan 8.240 nan 0.000 0.457 188 V N 0.429 120.319 119.914 -0.039 0.000 2.863 188 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 188 V C -0.396 175.714 176.094 0.026 0.000 1.061 188 V CA -0.417 61.909 62.300 0.043 0.000 1.024 188 V CB 1.553 33.468 31.823 0.154 0.000 1.049 188 V HN 0.705 nan 8.190 nan 0.000 0.471 189 D N 2.140 122.566 120.400 0.043 0.000 2.895 189 D HA 0.270 4.910 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 53.895 54.000 0.030 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 1.298 119.944 118.600 0.075 0.000 2.550 190 c HA -0.050 4.520 4.570 -0.000 0.000 0.406 190 c C 1.078 175.194 174.090 0.042 0.000 1.366 190 c CA 0.163 56.525 56.329 0.055 0.000 1.712 190 c CB -0.351 42.199 42.510 0.067 0.000 2.613 190 c HN 0.296 nan 8.230 nan 0.000 0.608 191 E N 3.592 123.802 120.200 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 55.036 56.400 0.025 0.000 0.745 191 E CB 0.948 30.658 29.700 0.017 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 -0.060 177.310 177.300 0.116 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 0.228 0.000 0.764 193 R N 0.183 120.723 120.500 0.067 0.000 2.697 193 R HA 0.248 4.588 4.340 -0.000 0.000 0.265 193 R C -0.056 176.278 176.300 0.056 0.000 1.009 193 R CA 0.439 56.576 56.100 0.062 0.000 1.099 193 R CB -0.198 30.128 30.300 0.042 0.000 0.965 193 R HN 0.075 nan 8.270 nan 0.000 0.428 194 S N 0.303 116.050 115.700 0.078 0.000 2.595 194 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 194 S C 0.182 174.849 174.600 0.112 0.000 1.145 194 S CA -0.594 57.664 58.200 0.096 0.000 0.825 194 S CB 1.276 64.531 63.200 0.091 0.000 1.107 194 S HN 0.632 nan 8.310 nan 0.000 0.461 195 G N 0.860 109.755 108.800 0.158 0.000 2.556 195 G HA2 0.426 4.386 3.960 -0.000 0.000 0.209 195 G HA3 0.426 4.386 3.960 -0.000 0.000 0.209 195 G C 0.944 175.939 174.900 0.158 0.000 1.159 195 G CA 0.059 45.262 45.100 0.172 0.000 0.828 195 G HN 1.779 nan 8.290 nan 0.000 0.553 196 I N -1.406 119.419 120.570 0.425 0.000 4.041 196 I HA -0.273 3.897 4.170 -0.000 0.000 0.130 196 I C -1.385 174.896 176.117 0.273 0.000 1.038 196 I CA 0.572 62.194 61.300 0.538 0.000 2.704 196 I CB -0.528 37.443 38.000 -0.049 0.000 1.425 196 I HN 0.044 nan 8.210 nan 0.000 0.339 197 D N 2.125 122.614 120.400 0.147 0.000 2.312 197 D HA 0.264 4.904 4.640 -0.000 0.000 0.252 197 D C -0.031 176.457 176.300 0.313 0.000 1.150 197 D CA -0.005 54.154 54.000 0.264 0.000 0.870 197 D CB 1.206 42.065 40.800 0.097 0.000 1.153 197 D HN 0.543 nan 8.370 nan 0.000 0.457 198 T N 2.329 117.054 114.554 0.285 0.000 2.937 198 T HA -0.064 4.286 4.350 -0.000 0.000 0.316 198 T C 1.638 176.363 174.700 0.041 0.000 1.079 198 T CA -0.430 61.726 62.100 0.094 0.000 1.131 198 T CB 0.239 69.093 68.868 -0.023 0.000 1.000 198 T HN 0.400 nan 8.240 nan 0.000 0.549 199 N N 2.320 121.024 118.700 0.008 0.000 2.405 199 N HA -0.186 4.554 4.740 -0.000 0.000 0.189 199 N C 1.761 177.185 175.510 -0.143 0.000 1.021 199 N CA 1.307 54.349 53.050 -0.013 0.000 0.891 199 N CB -0.663 37.812 38.487 -0.021 0.000 0.955 199 N HN 0.692 nan 8.380 nan 0.000 0.443 200 A N -0.422 122.213 122.820 -0.308 0.000 2.054 200 A HA -0.203 4.117 4.320 -0.000 0.000 0.223 200 A C 0.177 177.426 177.584 -0.558 0.000 1.169 200 A CA 1.032 52.779 52.037 -0.484 0.000 0.655 200 A CB -1.059 17.584 19.000 -0.594 0.000 0.812 200 A HN 0.448 nan 8.150 nan 0.000 0.462 201 Y N -2.296 117.952 120.300 -0.086 0.000 2.309 201 Y HA 0.465 5.014 4.550 -0.000 0.000 0.327 201 Y C 0.472 176.319 175.900 -0.088 0.000 1.172 201 Y CA -0.880 57.171 58.100 -0.083 0.000 1.280 201 Y CB 0.115 38.517 38.460 -0.098 0.000 1.234 201 Y HN 0.215 nan 8.280 nan 0.000 0.512 202 Y N 0.401 120.746 120.300 0.076 0.000 2.289 202 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 202 Y C 0.002 175.828 175.900 -0.123 0.000 1.324 202 Y CA -1.420 56.639 58.100 -0.068 0.000 1.478 202 Y CB 0.833 39.169 38.460 -0.207 0.000 1.378 202 Y HN 0.220 nan 8.280 nan 0.000 0.558 203 V N 3.846 123.780 119.914 0.033 0.000 2.259 203 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 203 V C -0.186 175.751 176.094 -0.262 0.000 1.051 203 V CA -0.680 61.548 62.300 -0.121 0.000 0.830 203 V CB 0.107 31.848 31.823 -0.137 0.000 1.080 203 V HN 0.594 nan 8.190 nan 0.000 0.467 204 M N 4.466 123.955 119.600 -0.184 0.000 2.188 204 M HA 0.354 4.834 4.480 -0.000 0.000 0.354 204 M C 0.113 176.365 176.300 -0.079 0.000 1.342 204 M CA 0.945 56.170 55.300 -0.125 0.000 1.117 204 M CB 0.699 33.330 32.600 0.051 0.000 1.670 204 M HN 0.570 nan 8.290 nan 0.000 0.466 205 T N 4.957 119.469 114.554 -0.071 0.000 2.809 205 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 205 T C -1.150 173.600 174.700 0.083 0.000 0.992 205 T CA -0.611 61.452 62.100 -0.061 0.000 0.957 205 T CB 0.890 69.662 68.868 -0.160 0.000 0.942 205 T HN 0.439 nan 8.240 nan 0.000 0.439 206 V N 3.457 123.450 119.914 0.132 0.000 2.385 206 V HA 0.602 4.722 4.120 -0.000 0.000 0.277 206 V C 1.117 177.284 176.094 0.123 0.000 1.012 206 V CA 0.031 62.420 62.300 0.148 0.000 0.832 206 V CB 0.481 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 5.351 114.211 108.800 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 1.469 46.620 45.100 0.084 0.000 1.033 207 G HN 0.624 nan 8.290 nan 0.000 0.741 208 T N 0.849 115.453 114.554 0.084 0.000 3.058 208 T HA 0.232 4.582 4.350 -0.000 0.000 0.247 208 T C 0.796 175.526 174.700 0.051 0.000 0.987 208 T CA 0.896 63.038 62.100 0.069 0.000 1.062 208 T CB 0.326 69.225 68.868 0.051 0.000 1.048 208 T HN 0.427 nan 8.240 nan 0.000 0.468 209 K N 3.337 123.774 120.400 0.063 0.000 2.278 209 K HA 0.343 4.663 4.320 -0.000 0.000 0.289 209 K C -0.311 176.217 176.600 -0.119 0.000 1.080 209 K CA 0.032 56.301 56.287 -0.030 0.000 0.934 209 K CB 0.430 33.030 32.500 0.168 0.000 1.093 209 K HN 0.095 nan 8.250 nan 0.000 0.459 210 T N 2.830 117.219 114.554 -0.275 0.000 2.899 210 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 210 T C -0.252 174.068 174.700 -0.634 0.000 1.033 210 T CA 0.032 61.978 62.100 -0.257 0.000 1.084 210 T CB 0.241 69.015 68.868 -0.156 0.000 0.979 210 T HN 0.226 nan 8.240 nan 0.000 0.532 211 F N 0.327 120.215 119.950 -0.103 0.000 2.685 211 F HA 0.588 5.115 4.527 -0.000 0.000 0.315 211 F C -0.870 174.856 175.800 -0.124 0.000 1.126 211 F CA -1.174 56.761 58.000 -0.108 0.000 0.950 211 F CB 1.444 40.378 39.000 -0.111 0.000 1.360 211 F HN 0.258 nan 8.300 nan 0.000 0.469 212 L N 3.075 124.348 121.223 0.083 0.000 2.318 212 L HA 0.725 5.065 4.340 -0.000 0.000 0.277 212 L C -0.786 176.064 176.870 -0.034 0.000 1.008 212 L CA -0.595 54.239 54.840 -0.009 0.000 0.846 212 L CB 1.001 43.013 42.059 -0.078 0.000 1.220 212 L HN 0.430 nan 8.230 nan 0.000 0.423 213 V N 0.697 120.628 119.914 0.027 0.000 2.975 213 V HA 0.572 4.692 4.120 -0.000 0.000 0.318 213 V C 0.154 176.368 176.094 0.200 0.000 1.077 213 V CA -0.852 61.486 62.300 0.063 0.000 1.000 213 V CB 1.454 33.401 31.823 0.208 0.000 1.066 213 V HN 0.577 nan 8.190 nan 0.000 0.452 214 H N 2.818 122.074 119.070 0.311 0.000 2.848 214 H HA 0.293 4.849 4.556 -0.000 0.000 0.317 214 H C 1.296 176.849 175.328 0.376 0.000 1.046 214 H CA 0.131 56.380 56.048 0.335 0.000 1.470 214 H CB 1.060 30.997 29.762 0.291 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 0.329 0.000 2.189 215 R HA -0.253 4.087 4.340 -0.000 0.000 0.252 215 R C 1.534 178.136 176.300 0.502 0.000 1.134 215 R CA 1.911 58.187 56.100 0.294 0.000 0.954 215 R CB -0.238 30.006 30.300 -0.094 0.000 0.890 215 R HN 0.650 nan 8.270 nan 0.000 0.443 216 E N -0.797 119.599 120.200 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 0.259 0.000 0.985 216 E CA 1.060 57.600 56.400 0.234 0.000 0.802 216 E CB -0.649 29.127 29.700 0.126 0.000 0.762 216 E HN 0.423 nan 8.360 nan 0.000 0.448 217 W N 0.744 122.157 121.300 0.189 0.000 2.292 217 W HA -0.320 4.340 4.660 -0.000 0.000 0.304 217 W C 1.882 178.500 176.519 0.166 0.000 1.228 217 W CA 1.978 59.414 57.345 0.152 0.000 1.241 217 W CB -0.401 29.172 29.460 0.190 0.000 1.142 217 W HN 0.131 nan 8.180 nan 0.000 0.520 218 F N 0.557 120.693 119.950 0.311 0.000 2.016 218 F HA -0.175 4.352 4.527 -0.000 0.000 0.290 218 F C 2.538 178.361 175.800 0.039 0.000 1.166 218 F CA 2.425 60.528 58.000 0.172 0.000 1.156 218 F CB -1.413 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 -0.011 0.000 2.108 219 M HA -0.251 4.229 4.480 -0.000 0.000 0.257 219 M C 0.042 176.197 176.300 -0.242 0.000 1.071 219 M CA 1.867 57.046 55.300 -0.202 0.000 1.093 219 M CB -0.977 31.678 32.600 0.092 0.000 1.345 219 M HN 0.189 nan 8.290 nan 0.000 0.403 220 D N 0.478 120.775 120.400 -0.173 0.000 2.896 220 D HA 0.389 5.029 4.640 -0.000 0.000 0.240 220 D C -0.739 175.359 176.300 -0.336 0.000 1.193 220 D CA 0.011 53.888 54.000 -0.206 0.000 0.983 220 D CB -0.025 40.706 40.800 -0.114 0.000 1.074 220 D HN 0.139 nan 8.370 nan 0.000 0.496 221 L N 0.332 121.280 121.223 -0.459 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 -0.435 0.000 1.033 221 L CA -0.753 53.715 54.840 -0.620 0.000 0.835 221 L CB 2.012 43.444 42.059 -1.044 0.000 1.398 221 L HN -0.112 nan 8.230 nan 0.000 0.429 222 N N 2.474 120.958 118.700 -0.360 0.000 2.621 222 N HA 0.644 5.384 4.740 -0.000 0.000 0.237 222 N C -1.871 173.564 175.510 -0.125 0.000 0.997 222 N CA -0.038 52.911 53.050 -0.167 0.000 0.918 222 N CB 0.052 38.478 38.487 -0.102 0.000 1.122 222 N HN 0.553 nan 8.380 nan 0.000 0.510 223 L N 2.389 123.621 121.223 0.015 0.000 2.724 223 L HA 0.418 4.758 4.340 -0.000 0.000 0.258 223 L C -2.528 174.613 176.870 0.452 0.000 0.967 223 L CA -1.658 53.275 54.840 0.155 0.000 0.891 223 L CB 2.613 44.712 42.059 0.066 0.000 1.456 223 L HN 0.237 nan 8.230 nan 0.000 0.416 224 P HA 0.032 nan 4.420 nan 0.000 0.270 224 P C -1.431 176.099 177.300 0.384 0.000 1.221 224 P CA 0.152 63.382 63.100 0.217 0.000 0.788 224 P CB 0.320 32.103 31.700 0.139 0.000 0.904 225 W N -1.993 119.316 121.300 0.014 0.000 3.059 225 W HA 0.596 5.256 4.660 0.000 0.000 0.329 225 W C -1.967 174.517 176.519 -0.057 0.000 1.246 225 W CA -0.892 56.371 57.345 -0.137 0.000 1.190 225 W CB 0.248 29.438 29.460 -0.451 0.000 1.423 225 W HN 0.246 nan 8.180 nan 0.000 0.571 226 S N 0.668 116.466 115.700 0.164 0.000 2.562 226 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 226 S C 0.376 175.080 174.600 0.173 0.000 1.160 226 S CA -0.158 58.105 58.200 0.105 0.000 0.933 226 S CB 1.860 65.084 63.200 0.039 0.000 1.100 226 S HN 0.611 nan 8.310 nan 0.000 0.468 227 S N 2.595 118.412 115.700 0.195 0.000 2.363 227 S HA 0.239 4.709 4.470 -0.000 0.000 0.184 227 S C 1.347 176.003 174.600 0.094 0.000 1.256 227 S CA 0.546 58.833 58.200 0.144 0.000 1.818 227 S CB -0.667 62.618 63.200 0.142 0.000 0.781 227 S HN 1.166 nan 8.310 nan 0.000 0.371 228 A N 0.786 123.655 122.820 0.081 0.000 2.503 228 A HA 0.673 4.993 4.320 -0.000 0.000 0.263 228 A C 0.744 178.362 177.584 0.057 0.000 1.258 228 A CA 0.036 52.111 52.037 0.064 0.000 0.936 228 A CB -0.497 18.537 19.000 0.057 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 0.782 175.703 174.900 0.036 0.000 1.207 229 G CA 0.428 45.558 45.100 0.049 0.000 0.976 229 G HN 0.483 nan 8.290 nan 0.000 0.487 230 S N -1.233 114.479 115.700 0.021 0.000 2.607 230 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 230 S C 1.130 175.719 174.600 -0.017 0.000 0.969 230 S CA 0.632 58.835 58.200 0.006 0.000 0.927 230 S CB -0.575 62.624 63.200 -0.002 0.000 0.772 230 S HN 0.883 nan 8.310 nan 0.000 0.533 231 T N 1.441 115.985 114.554 -0.018 0.000 2.817 231 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 231 T C -0.101 174.538 174.700 -0.103 0.000 0.964 231 T CA -0.691 61.364 62.100 -0.075 0.000 1.085 231 T CB 1.193 70.047 68.868 -0.023 0.000 0.921 231 T HN 0.447 nan 8.240 nan 0.000 0.502 232 V N 0.743 120.512 119.914 -0.241 0.000 2.581 232 V HA 0.831 4.951 4.120 -0.000 0.000 0.303 232 V C -1.065 174.680 176.094 -0.583 0.000 1.041 232 V CA -1.441 60.678 62.300 -0.301 0.000 0.907 232 V CB 0.890 32.596 31.823 -0.195 0.000 0.994 232 V HN 0.973 nan 8.190 nan 0.000 0.442 233 W N 2.193 123.042 121.300 -0.751 0.000 2.820 233 W HA 0.814 5.474 4.660 -0.000 0.000 0.350 233 W C 0.778 176.812 176.519 -0.807 0.000 1.116 233 W CA -0.825 56.047 57.345 -0.788 0.000 1.146 233 W CB 1.167 30.061 29.460 -0.944 0.000 1.433 233 W HN 0.626 nan 8.180 nan 0.000 0.561 234 R N 0.669 121.041 120.500 -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 0.725 56.764 56.100 -0.102 0.000 0.868 234 R CB -2.294 28.093 30.300 0.145 0.000 1.333 234 R HN 0.612 nan 8.270 nan 0.000 0.522 235 N N 1.166 119.578 118.700 -0.479 0.000 2.666 235 N HA -0.091 4.649 4.740 -0.000 0.000 0.194 235 N C 1.251 176.513 175.510 -0.413 0.000 1.220 235 N CA 0.285 52.842 53.050 -0.822 0.000 0.928 235 N CB -0.014 37.363 38.487 -1.851 0.000 0.997 235 N HN 0.216 nan 8.380 nan 0.000 0.447 236 R N 1.046 121.430 120.500 -0.194 0.000 2.316 236 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 236 R C 0.691 176.996 176.300 0.007 0.000 1.137 236 R CA 0.568 56.629 56.100 -0.064 0.000 1.012 236 R CB -0.293 29.991 30.300 -0.027 0.000 0.859 236 R HN 0.275 nan 8.270 nan 0.000 0.474 237 E N -0.169 120.043 120.200 0.019 0.000 2.505 237 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 237 E C 0.895 177.570 176.600 0.125 0.000 1.111 237 E CA 0.458 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 0.050 114.712 114.554 0.180 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 -0.507 68.581 68.868 0.367 0.000 1.049 238 T HN 0.047 nan 8.240 nan 0.000 0.583 239 L N 0.874 122.159 121.223 0.104 0.000 2.332 239 L HA 0.211 4.551 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 0.090 54.998 54.840 0.114 0.000 0.830 239 L CB -0.056 42.069 42.059 0.109 0.000 1.192 239 L HN 0.432 nan 8.230 nan 0.000 0.571 240 M N -0.272 119.403 119.600 0.125 0.000 2.253 240 M HA -0.231 4.249 4.480 -0.000 0.000 0.195 240 M C 0.783 177.051 176.300 -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 31.437 32.600 -0.039 0.000 1.189 240 M HN 0.761 nan 8.290 nan 0.000 0.923 241 E N 0.652 120.879 120.200 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 3.721 123.664 119.950 -0.012 0.000 2.546 242 F HA 0.120 4.647 4.527 -0.000 0.000 0.379 242 F C 1.128 176.918 175.800 -0.017 0.000 1.179 242 F CA 0.105 58.094 58.000 -0.018 0.000 1.337 242 F CB -0.410 38.583 39.000 -0.012 0.000 1.764 242 F HN 0.093 nan 8.300 nan 0.000 0.673 243 E N 0.009 120.111 120.200 -0.164 0.000 2.510 243 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 243 E C -0.121 176.451 176.600 -0.046 0.000 1.072 243 E CA 0.594 56.895 56.400 -0.166 0.000 0.883 243 E CB -0.326 29.309 29.700 -0.108 0.000 0.818 243 E HN 0.633 nan 8.360 nan 0.000 0.548 244 E N 0.972 121.196 120.200 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 0.675 57.122 56.400 0.079 0.000 0.671 244 E CB -0.923 28.848 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 -3.931 115.148 119.070 0.015 0.000 2.651 246 H HA 0.713 5.269 4.556 -0.000 0.000 0.353 246 H C 0.747 176.081 175.328 0.009 0.000 1.178 246 H CA -0.985 55.072 56.048 0.015 0.000 1.224 246 H CB 0.395 30.165 29.762 0.014 0.000 1.702 246 H HN 0.306 nan 8.280 nan 0.000 0.550 247 A N 0.968 123.857 122.820 0.116 0.000 2.125 247 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 247 A C 1.708 179.341 177.584 0.082 0.000 1.156 247 A CA 1.871 53.942 52.037 0.056 0.000 0.671 247 A CB -1.358 17.673 19.000 0.052 0.000 0.794 247 A HN 0.831 nan 8.150 nan 0.000 0.459 248 T N -0.872 113.841 114.554 0.264 0.000 2.732 248 T HA 0.038 4.388 4.350 -0.000 0.000 0.261 248 T C 0.933 175.725 174.700 0.153 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 1.195 121.627 120.400 0.054 0.000 2.565 249 K HA 0.296 4.616 4.320 -0.000 0.000 0.251 249 K C -1.955 174.438 176.600 -0.345 0.000 0.956 249 K CA -0.455 55.788 56.287 -0.074 0.000 0.809 249 K CB 1.937 34.512 32.500 0.125 0.000 1.267 249 K HN 0.037 nan 8.250 nan 0.000 0.438 250 Q N 2.993 122.676 119.800 -0.195 0.000 2.400 250 Q HA 0.177 4.517 4.340 -0.000 0.000 0.255 250 Q C -0.856 175.093 176.000 -0.086 0.000 1.008 250 Q CA -0.331 55.371 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 0.612 nan 8.270 nan 0.000 0.474 251 S N 3.028 118.683 115.700 -0.076 0.000 2.673 251 S HA 0.018 4.488 4.470 -0.000 0.000 0.308 251 S C -0.150 174.432 174.600 -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 63.246 63.200 -0.039 0.000 0.814 251 S HN 0.534 nan 8.310 nan 0.000 0.503 252 V N 8.397 128.305 119.914 -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 2.977 123.543 120.570 -0.007 0.000 2.668 253 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 253 I C 1.200 177.316 176.117 -0.001 0.000 1.168 253 I CA 0.361 61.655 61.300 -0.010 0.000 1.424 253 I CB 0.708 38.693 38.000 -0.025 0.000 1.377 253 I HN 0.525 nan 8.210 nan 0.000 0.560 254 A N 7.430 130.246 122.820 -0.005 0.000 2.454 254 A HA 0.242 4.562 4.320 -0.000 0.000 0.260 254 A C -0.247 177.332 177.584 -0.009 0.000 1.106 254 A CA -0.483 51.547 52.037 -0.011 0.000 0.780 254 A CB 0.210 19.195 19.000 -0.026 0.000 1.044 254 A HN 0.621 nan 8.150 nan 0.000 0.498 255 L N 3.552 124.771 121.223 -0.006 0.000 2.513 255 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 255 L C 1.118 177.974 176.870 -0.022 0.000 1.187 255 L CA 0.722 55.556 54.840 -0.011 0.000 0.895 255 L CB 0.082 42.135 42.059 -0.009 0.000 1.147 255 L HN 0.790 nan 8.230 nan 0.000 0.483 256 G N 3.942 112.739 108.800 -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 -0.015 174.899 174.900 0.023 0.000 1.213 256 G CA -0.312 44.797 45.100 0.016 0.000 0.912 256 G HN 0.765 nan 8.290 nan 0.000 0.474 257 S N 2.415 118.160 115.700 0.075 0.000 2.400 257 S HA 0.207 4.677 4.470 -0.000 0.000 0.295 257 S C 0.359 175.191 174.600 0.388 0.000 1.113 257 S CA -0.435 57.893 58.200 0.215 0.000 1.064 257 S CB 0.879 64.296 63.200 0.361 0.000 0.990 257 S HN 0.727 nan 8.310 nan 0.000 0.502 258 Q N 3.132 123.198 119.800 0.443 0.000 2.506 258 Q HA 0.303 4.643 4.340 -0.000 0.000 0.242 258 Q C -0.076 176.091 176.000 0.279 0.000 1.060 258 Q CA -0.641 55.331 55.803 0.283 0.000 0.826 258 Q CB 0.542 29.379 28.738 0.165 0.000 1.169 258 Q HN 0.379 nan 8.270 nan 0.000 0.521 259 E N 2.258 122.498 120.200 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 0.027 0.000 1.073 259 E CA 1.078 57.404 56.400 -0.124 0.000 0.887 259 E CB -0.179 29.426 29.700 -0.159 0.000 0.813 259 E HN 0.854 nan 8.360 nan 0.000 0.562 260 G N 1.480 110.323 108.800 0.071 0.000 2.418 260 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 260 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 260 G C 1.755 176.737 174.900 0.136 0.000 1.158 260 G CA 1.048 46.197 45.100 0.082 0.000 0.771 260 G HN 0.411 nan 8.290 nan 0.000 0.545 261 A N 0.473 123.388 122.820 0.158 0.000 1.927 261 A HA -0.066 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 -0.383 18.735 19.000 0.196 0.000 0.820 261 A HN 0.396 nan 8.150 nan 0.000 0.451 262 L N -2.635 118.699 121.223 0.185 0.000 2.004 262 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 262 L C 2.650 179.578 176.870 0.095 0.000 1.089 262 L CA 1.233 56.186 54.840 0.188 0.000 0.756 262 L CB -1.027 41.089 42.059 0.095 0.000 0.900 262 L HN 0.553 nan 8.230 nan 0.000 0.440 263 H N 0.709 119.758 119.070 -0.035 0.000 2.297 263 H HA -0.269 4.287 4.556 -0.000 0.000 0.289 263 H C 2.233 177.512 175.328 -0.082 0.000 1.105 263 H CA 2.333 58.331 56.048 -0.083 0.000 1.219 263 H CB 0.008 29.742 29.762 -0.047 0.000 1.351 263 H HN 0.319 nan 8.280 nan 0.000 0.481 264 Q N 0.175 120.081 119.800 0.177 0.000 2.197 264 Q HA -0.116 4.224 4.340 -0.000 0.000 0.211 264 Q C 1.703 177.691 176.000 -0.020 0.000 0.993 264 Q CA 1.422 57.291 55.803 0.111 0.000 0.883 264 Q CB -0.646 28.164 28.738 0.121 0.000 0.916 264 Q HN 0.561 nan 8.270 nan 0.000 0.418 265 A N 0.194 122.975 122.820 -0.065 0.000 2.929 265 A HA 0.198 4.518 4.320 -0.000 0.000 0.279 265 A C 1.386 178.686 177.584 -0.474 0.000 1.418 265 A CA -0.206 51.675 52.037 -0.260 0.000 1.035 265 A CB -0.366 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 0.283 121.252 121.223 -0.423 0.000 1.971 266 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 266 L C 2.670 179.287 176.870 -0.422 0.000 1.083 266 L CA 2.424 56.922 54.840 -0.570 0.000 0.753 266 L CB -0.915 40.782 42.059 -0.604 0.000 0.893 266 L HN 0.403 nan 8.230 nan 0.000 0.436 267 A N -0.276 122.383 122.820 -0.268 0.000 1.940 267 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 267 A C 2.305 179.787 177.584 -0.171 0.000 1.190 267 A CA 2.246 54.184 52.037 -0.165 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 -0.298 108.369 108.800 -0.222 0.000 2.631 268 G HA2 0.055 4.015 3.960 -0.000 0.000 0.219 268 G HA3 0.055 4.015 3.960 -0.000 0.000 0.219 268 G C 0.925 175.696 174.900 -0.214 0.000 1.214 268 G CA 1.442 46.416 45.100 -0.209 0.000 0.785 268 G HN 1.267 nan 8.290 nan 0.000 0.596 269 A N 0.340 122.982 122.820 -0.298 0.000 2.363 269 A HA 0.549 4.869 4.320 -0.000 0.000 0.270 269 A C 0.273 177.811 177.584 -0.078 0.000 1.121 269 A CA -0.584 51.318 52.037 -0.226 0.000 0.800 269 A CB 0.380 19.231 19.000 -0.247 0.000 1.052 269 A HN 0.231 nan 8.150 nan 0.000 0.493 270 I N 3.997 124.521 120.570 -0.076 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 -1.845 59.444 61.300 -0.018 0.000 1.419 270 I CB 0.425 38.358 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 -0.995 176.161 177.300 -0.240 0.000 1.249 271 P CA -0.257 62.708 63.100 -0.226 0.000 0.806 271 P CB 1.893 33.468 31.700 -0.209 0.000 0.984 272 V N 1.166 120.883 119.914 -0.329 0.000 2.891 272 V HA 0.235 4.355 4.120 -0.000 0.000 0.304 272 V C -0.008 176.001 176.094 -0.142 0.000 1.171 272 V CA -0.844 61.350 62.300 -0.176 0.000 0.943 272 V CB 1.952 33.712 31.823 -0.104 0.000 1.037 272 V HN 0.589 nan 8.190 nan 0.000 0.427 273 E N 2.978 123.131 120.200 -0.078 0.000 2.344 273 E HA 0.418 4.768 4.350 -0.000 0.000 0.270 273 E C -1.592 175.051 176.600 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 4.150 124.043 119.950 -0.095 0.000 2.585 274 F HA 0.320 4.847 4.527 -0.000 0.000 0.319 274 F C -1.003 174.767 175.800 -0.051 0.000 1.165 274 F CA -0.607 57.352 58.000 -0.068 0.000 0.949 274 F CB 1.285 40.245 39.000 -0.067 0.000 1.218 274 F HN 0.397 nan 8.300 nan 0.000 0.453 275 S N 3.542 118.844 115.700 -0.662 0.000 2.578 275 S HA 0.295 4.765 4.470 -0.000 0.000 0.283 275 S C 1.107 175.109 174.600 -0.997 0.000 1.195 275 S CA 0.052 57.906 58.200 -0.578 0.000 1.050 275 S CB 1.572 64.578 63.200 -0.324 0.000 1.012 275 S HN 1.009 nan 8.310 nan 0.000 0.511 276 S N 2.229 117.584 115.700 -0.576 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 -0.428 0.000 1.185 276 S CA 2.353 60.315 58.200 -0.396 0.000 1.152 276 S CB -0.781 62.322 63.200 -0.160 0.000 1.088 276 S HN 0.865 nan 8.310 nan 0.000 0.446 277 N N -0.145 118.323 118.700 -0.386 0.000 2.177 277 N HA 0.181 4.921 4.740 -0.000 0.000 0.218 277 N C -0.707 174.689 175.510 -0.190 0.000 1.182 277 N CA 0.219 53.150 53.050 -0.199 0.000 0.882 277 N CB 1.313 39.740 38.487 -0.100 0.000 1.052 277 N HN 0.370 nan 8.380 nan 0.000 0.519 278 T N 0.144 114.478 114.554 -0.366 0.000 2.900 278 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 278 T C -0.296 174.360 174.700 -0.074 0.000 1.044 278 T CA -0.503 61.491 62.100 -0.177 0.000 0.995 278 T CB 3.007 71.781 68.868 -0.157 0.000 1.072 278 T HN -0.319 nan 8.240 nan 0.000 0.473 279 V N 2.812 122.766 119.914 0.067 0.000 2.385 279 V HA 0.314 4.434 4.120 -0.000 0.000 0.277 279 V C -0.127 175.989 176.094 0.036 0.000 1.012 279 V CA -0.978 61.407 62.300 0.142 0.000 0.832 279 V CB 1.104 33.039 31.823 0.188 0.000 1.028 279 V HN 0.744 nan 8.190 nan 0.000 0.436 280 K N 5.098 125.502 120.400 0.008 0.000 2.378 280 K HA 0.415 4.735 4.320 -0.000 0.000 0.288 280 K C -0.521 176.069 176.600 -0.016 0.000 1.057 280 K CA -0.060 56.216 56.287 -0.019 0.000 0.971 280 K CB 0.663 33.144 32.500 -0.032 0.000 0.975 280 K HN 0.535 nan 8.250 nan 0.000 0.475 281 L N 2.654 123.868 121.223 -0.015 0.000 2.305 281 L HA 0.074 4.414 4.340 -0.000 0.000 0.281 281 L C 1.670 178.529 176.870 -0.018 0.000 1.085 281 L CA -0.184 54.646 54.840 -0.017 0.000 0.813 281 L CB 1.244 43.306 42.059 0.005 0.000 1.157 281 L HN 0.719 nan 8.230 nan 0.000 0.436 282 T N 0.202 114.729 114.554 -0.045 0.000 3.044 282 T HA 0.041 4.391 4.350 -0.000 0.000 0.255 282 T C 0.907 175.576 174.700 -0.052 0.000 1.073 282 T CA 0.174 62.251 62.100 -0.039 0.000 1.125 282 T CB 0.213 69.055 68.868 -0.043 0.000 0.908 282 T HN 0.502 nan 8.240 nan 0.000 0.480 283 S N 0.994 116.644 115.700 -0.084 0.000 2.528 283 S HA 0.626 5.096 4.470 -0.000 0.000 0.277 283 S C 0.260 174.764 174.600 -0.160 0.000 1.297 283 S CA -0.100 58.014 58.200 -0.144 0.000 1.052 283 S CB 0.889 64.000 63.200 -0.149 0.000 0.917 283 S HN 0.840 nan 8.310 nan 0.000 0.492 284 G N 2.565 111.161 108.800 -0.340 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 -1.961 172.606 174.900 -0.556 0.000 1.539 284 G CA -0.839 44.071 45.100 -0.317 0.000 0.893 284 G HN 0.615 nan 8.290 nan 0.000 0.636 285 H N -1.039 118.027 119.070 -0.006 0.000 2.943 285 H HA 0.837 5.393 4.556 -0.000 0.000 0.323 285 H C -1.302 173.922 175.328 -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 1.296 122.496 121.223 -0.038 0.000 2.580 286 L HA 0.291 4.631 4.340 -0.000 0.000 0.266 286 L C -1.171 175.656 176.870 -0.071 0.000 0.955 286 L CA -0.577 54.166 54.840 -0.163 0.000 0.886 286 L CB 1.462 43.292 42.059 -0.381 0.000 1.263 286 L HN 0.316 nan 8.230 nan 0.000 0.406 287 K N 4.312 124.689 120.400 -0.040 0.000 2.285 287 K HA 0.533 4.853 4.320 -0.000 0.000 0.286 287 K C -1.251 175.349 176.600 -0.001 0.000 1.072 287 K CA -0.076 56.205 56.287 -0.011 0.000 0.913 287 K CB 0.291 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 0.017 0.000 2.771 288 c HA 0.607 5.177 4.570 -0.000 0.000 0.333 288 c C -0.050 174.078 174.090 0.063 0.000 1.267 288 c CA -1.036 55.316 56.329 0.039 0.000 1.721 288 c CB 1.490 44.033 42.510 0.054 0.000 2.222 288 c HN 0.883 nan 8.230 nan 0.000 0.485 289 R N 0.556 121.098 120.500 0.071 0.000 2.467 289 R HA 0.517 4.857 4.340 -0.000 0.000 0.299 289 R C -1.575 174.797 176.300 0.120 0.000 1.120 289 R CA -0.198 55.966 56.100 0.106 0.000 0.940 289 R CB 0.708 31.028 30.300 0.035 0.000 1.161 289 R HN 0.627 nan 8.270 nan 0.000 0.506 290 V N 5.625 125.630 119.914 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 -0.079 62.299 62.300 0.131 0.000 1.440 290 V CB -0.527 31.360 31.823 0.106 0.000 1.489 290 V HN 0.626 nan 8.190 nan 0.000 0.502 291 K N 5.077 125.566 120.400 0.147 0.000 2.451 291 K HA 0.295 4.615 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 0.344 56.733 56.287 0.170 0.000 1.008 291 K CB 0.349 32.895 32.500 0.077 0.000 0.917 291 K HN 0.738 nan 8.250 nan 0.000 0.478 292 M N 0.724 120.395 119.600 0.117 0.000 4.590 292 M HA 0.181 4.661 4.480 -0.000 0.000 0.545 292 M C -0.018 176.314 176.300 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 33.385 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 0.064 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 0.570 57.000 56.400 0.050 0.000 0.867 293 E CB 0.534 30.273 29.700 0.064 0.000 0.858 293 E HN 0.390 nan 8.360 nan 0.000 0.513 294 K N 0.366 120.780 120.400 0.023 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 0.098 nan 8.250 nan 0.000 0.531 295 L N 2.737 123.975 121.223 0.025 0.000 2.290 295 L HA 0.151 4.491 4.340 -0.000 0.000 0.284 295 L C -0.404 176.488 176.870 0.035 0.000 1.078 295 L CA 0.165 55.024 54.840 0.032 0.000 0.815 295 L CB 0.629 42.698 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 -1.039 175.029 176.000 0.114 0.000 1.085 296 Q CA -1.018 54.823 55.803 0.063 0.000 0.807 296 Q CB 1.798 30.562 28.738 0.045 0.000 1.405 296 Q HN 0.547 nan 8.270 nan 0.000 0.419 297 L N 1.062 122.326 121.223 0.068 0.000 2.468 297 L HA 0.371 4.711 4.340 -0.000 0.000 0.253 297 L C 0.137 177.063 176.870 0.093 0.000 1.237 297 L CA 0.049 54.941 54.840 0.086 0.000 0.823 297 L CB 0.438 42.503 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 0.380 4.700 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 1.368 109.771 108.800 -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 1.166 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 -4.612 109.555 114.554 -0.645 0.000 3.044 300 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 300 T C 1.724 176.274 174.700 -0.250 0.000 1.081 300 T CA 1.339 63.223 62.100 -0.360 0.000 1.040 300 T CB 0.687 69.430 68.868 -0.207 0.000 0.962 300 T HN 0.398 nan 8.240 nan 0.000 0.506 301 T N 1.206 115.597 114.554 -0.272 0.000 3.163 301 T HA 0.332 4.682 4.350 -0.000 0.000 0.252 301 T C -0.323 174.463 174.700 0.142 0.000 1.056 301 T CA -0.723 61.347 62.100 -0.050 0.000 0.947 301 T CB -0.459 68.409 68.868 -0.001 0.000 1.016 301 T HN 0.529 nan 8.240 nan 0.000 0.554 302 Y N 0.044 120.282 120.300 -0.102 0.000 2.374 302 Y HA 0.580 5.130 4.550 -0.000 0.000 0.322 302 Y C 1.417 177.288 175.900 -0.050 0.000 1.275 302 Y CA -1.629 56.423 58.100 -0.080 0.000 1.307 302 Y CB 0.944 39.332 38.460 -0.121 0.000 1.282 302 Y HN 0.137 nan 8.280 nan 0.000 0.509 303 G N 0.252 109.141 108.800 0.148 0.000 2.502 303 G HA2 0.414 4.374 3.960 -0.000 0.000 0.305 303 G HA3 0.414 4.374 3.960 -0.000 0.000 0.305 303 G C -0.881 174.076 174.900 0.094 0.000 1.190 303 G CA -0.611 44.542 45.100 0.088 0.000 0.933 303 G HN 0.393 nan 8.290 nan 0.000 0.503 304 V N -0.167 119.795 119.914 0.079 0.000 2.715 304 V HA 0.090 4.210 4.120 -0.000 0.000 0.299 304 V C 0.659 176.818 176.094 0.108 0.000 1.054 304 V CA -0.704 61.650 62.300 0.090 0.000 1.077 304 V CB 0.917 32.787 31.823 0.078 0.000 0.972 304 V HN 0.785 nan 8.190 nan 0.000 0.484 305 c N 4.113 122.787 118.600 0.124 0.000 2.633 305 c HA 0.237 4.807 4.570 -0.000 0.000 0.415 305 c C 1.001 175.221 174.090 0.216 0.000 1.393 305 c CA -0.149 56.270 56.329 0.149 0.000 1.700 305 c CB -0.961 41.552 42.510 0.005 0.000 2.541 305 c HN 0.916 nan 8.230 nan 0.000 0.603 306 S N 3.175 119.012 115.700 0.228 0.000 2.259 306 S HA 0.555 5.025 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 0.375 63.628 63.200 0.088 0.000 1.119 306 S HN 0.790 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 -1.072 175.428 176.600 -0.167 0.000 1.018 307 K CA -0.443 55.746 56.287 -0.164 0.000 0.860 307 K CB 0.765 32.957 32.500 -0.514 0.000 1.498 307 K HN 0.416 nan 8.250 nan 0.000 0.390 308 A N 1.268 123.956 122.820 -0.221 0.000 2.507 308 A HA 0.480 4.800 4.320 -0.000 0.000 0.235 308 A C -0.958 176.521 177.584 -0.176 0.000 1.070 308 A CA 0.618 52.579 52.037 -0.127 0.000 0.768 308 A CB -0.258 18.680 19.000 -0.103 0.000 1.011 308 A HN 0.366 nan 8.150 nan 0.000 0.502 309 F N 0.695 120.661 119.950 0.027 0.000 2.539 309 F HA 0.541 5.068 4.527 -0.000 0.000 0.318 309 F C 0.147 175.872 175.800 -0.124 0.000 1.135 309 F CA -0.618 57.395 58.000 0.022 0.000 0.915 309 F CB 2.374 41.378 39.000 0.008 0.000 1.176 309 F HN 0.571 nan 8.300 nan 0.000 0.440 310 K N 3.491 123.987 120.400 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 3.434 123.474 119.950 0.150 0.000 2.450 311 F HA 0.234 4.761 4.527 -0.000 0.000 0.339 311 F C 0.992 176.853 175.800 0.102 0.000 1.146 311 F CA -0.237 57.832 58.000 0.114 0.000 1.267 311 F CB 0.519 39.599 39.000 0.134 0.000 1.178 311 F HN 0.347 nan 8.300 nan 0.000 0.585 312 L N 2.141 123.536 121.223 0.286 0.000 2.965 312 L HA 0.464 4.804 4.340 -0.000 0.000 0.254 312 L C 0.343 177.298 176.870 0.143 0.000 1.220 312 L CA -0.137 54.810 54.840 0.178 0.000 1.023 312 L CB -0.450 41.686 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 0.162 0.000 2.312 313 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.347 313 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.347 313 G C -0.596 174.327 174.900 0.037 0.000 1.564 313 G CA -1.022 44.137 45.100 0.099 0.000 0.981 313 G HN -0.207 nan 8.290 nan 0.000 0.678 314 T N 3.396 117.987 114.554 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 0.459 62.591 62.100 0.054 0.000 1.162 314 T CB 0.409 69.369 68.868 0.153 0.000 0.968 314 T HN 0.445 nan 8.240 nan 0.000 0.530 315 P HA 0.311 nan 4.420 nan 0.000 0.267 315 P C -0.983 176.233 177.300 -0.139 0.000 1.201 315 P CA -0.249 62.659 63.100 -0.320 0.000 0.775 315 P CB 0.461 31.766 31.700 -0.657 0.000 0.854 316 A N 1.102 123.815 122.820 -0.179 0.000 2.356 316 A HA 0.480 4.800 4.320 -0.000 0.000 0.323 316 A C -0.711 176.823 177.584 -0.084 0.000 1.119 316 A CA -0.431 51.583 52.037 -0.039 0.000 0.790 316 A CB 0.719 19.699 19.000 -0.034 0.000 1.273 316 A HN 0.481 nan 8.150 nan 0.000 0.452 317 D N 0.797 121.242 120.400 0.074 0.000 2.295 317 D HA 0.317 4.957 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 0.056 0.000 0.857 317 D CB 1.076 41.980 40.800 0.173 0.000 1.117 317 D HN 0.499 nan 8.370 nan 0.000 0.468 318 T N 1.053 115.564 114.554 -0.072 0.000 3.085 318 T HA 0.157 4.507 4.350 -0.000 0.000 0.263 318 T C 1.616 176.168 174.700 -0.248 0.000 1.127 318 T CA 0.452 62.506 62.100 -0.077 0.000 1.103 318 T CB -0.267 68.629 68.868 0.047 0.000 0.921 318 T HN 0.734 nan 8.240 nan 0.000 0.510 319 G N 1.094 109.766 108.800 -0.214 0.000 2.143 319 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 319 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 319 G C 0.408 175.068 174.900 -0.401 0.000 0.981 319 G CA 0.343 45.266 45.100 -0.295 0.000 0.665 319 G HN 0.653 nan 8.290 nan 0.000 0.528 320 H N -0.651 118.425 119.070 0.010 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 -0.119 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 0.196 0.000 1.633 320 H HN 1.328 nan 8.280 nan 0.000 0.576 321 G N 1.828 110.583 108.800 -0.076 0.000 2.141 321 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 321 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 321 G C 0.516 175.252 174.900 -0.273 0.000 0.982 321 G CA 0.576 45.555 45.100 -0.202 0.000 0.662 321 G HN 0.590 nan 8.290 nan 0.000 0.527 322 T N -2.730 111.687 114.554 -0.228 0.000 2.901 322 T HA 0.882 5.232 4.350 -0.000 0.000 0.293 322 T C -0.136 174.402 174.700 -0.269 0.000 1.084 322 T CA -0.228 61.702 62.100 -0.283 0.000 1.008 322 T CB 2.763 71.459 68.868 -0.288 0.000 1.170 322 T HN 1.711 nan 8.240 nan 0.000 0.509 323 V N -1.184 118.502 119.914 -0.380 0.000 3.074 323 V HA 0.971 5.091 4.120 -0.000 0.000 0.314 323 V C -0.866 175.020 176.094 -0.347 0.000 1.117 323 V CA -0.993 61.026 62.300 -0.468 0.000 1.014 323 V CB 1.546 32.782 31.823 -0.977 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 -0.435 175.526 176.094 -0.222 0.000 1.087 324 V CA -0.434 61.734 62.300 -0.219 0.000 0.982 324 V CB 1.400 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 -0.263 120.864 121.223 -0.160 0.000 2.869 325 L HA 0.757 5.097 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 0.983 121.192 120.200 0.015 0.000 2.224 326 E HA 0.686 5.036 4.350 -0.000 0.000 0.265 326 E C -1.613 175.045 176.600 0.096 0.000 0.878 326 E CA -0.733 55.691 56.400 0.040 0.000 0.759 326 E CB 1.666 31.389 29.700 0.038 0.000 1.164 326 E HN 0.657 nan 8.360 nan 0.000 0.414 327 L N 2.698 123.967 121.223 0.075 0.000 2.416 327 L HA 0.480 4.820 4.340 -0.000 0.000 0.263 327 L C -0.372 176.615 176.870 0.196 0.000 1.065 327 L CA -0.284 54.623 54.840 0.112 0.000 0.798 327 L CB 1.345 43.380 42.059 -0.039 0.000 1.267 327 L HN 0.627 nan 8.230 nan 0.000 0.467 328 Q N -0.153 119.825 119.800 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 55.458 55.803 0.272 0.000 0.806 328 Q CB 1.576 30.413 28.738 0.165 0.000 1.312 328 Q HN 0.406 nan 8.270 nan 0.000 0.431 329 Y N 2.919 123.261 120.300 0.070 0.000 2.342 329 Y HA 0.260 4.810 4.550 -0.000 0.000 0.338 329 Y C 0.946 176.713 175.900 -0.222 0.000 0.965 329 Y CA -0.213 57.721 58.100 -0.278 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 0.974 115.226 114.554 -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 0.600 62.437 62.100 -0.439 0.000 1.135 330 T CB -0.817 67.844 68.868 -0.344 0.000 0.869 330 T HN 0.839 nan 8.240 nan 0.000 0.466 331 G N 1.527 109.422 108.800 -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 0.978 175.577 174.900 -0.500 0.000 1.181 331 G CA 0.409 44.667 45.100 -1.404 0.000 0.871 331 G HN 0.561 nan 8.290 nan 0.000 0.490 332 T N -0.843 113.556 114.554 -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 0.514 62.551 62.100 -0.106 0.000 1.110 332 T CB -0.121 68.693 68.868 -0.092 0.000 0.921 332 T HN 0.632 nan 8.240 nan 0.000 0.480 333 D N 2.107 122.512 120.400 0.008 0.000 2.362 333 D HA 0.377 5.017 4.640 -0.000 0.000 0.238 333 D C 1.031 177.388 176.300 0.096 0.000 1.212 333 D CA -0.146 53.886 54.000 0.054 0.000 0.902 333 D CB 0.034 40.878 40.800 0.074 0.000 1.180 333 D HN 0.301 nan 8.370 nan 0.000 0.445 334 G N -0.909 107.916 108.800 0.041 0.000 2.514 334 G HA2 0.319 4.279 3.960 -0.000 0.000 0.245 334 G HA3 0.319 4.279 3.960 -0.000 0.000 0.245 334 G C -2.105 172.817 174.900 0.035 0.000 1.488 334 G CA -0.998 44.117 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 -0.008 177.322 177.300 0.049 0.000 1.186 335 P CA 0.075 63.221 63.100 0.077 0.000 0.868 335 P CB -0.459 31.266 31.700 0.041 0.000 0.856 336 c N 2.598 121.304 118.600 0.176 0.000 2.848 336 c HA 0.583 5.153 4.570 -0.000 0.000 0.317 336 c C 0.139 174.364 174.090 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 1.176 121.683 120.400 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 -0.287 56.106 56.287 0.175 0.000 0.955 337 K CB 0.955 33.510 32.500 0.093 0.000 0.975 337 K HN 0.533 nan 8.250 nan 0.000 0.471 338 V N 5.453 125.438 119.914 0.118 0.000 2.408 338 V HA 0.096 4.216 4.120 -0.000 0.000 0.267 338 V C -1.658 174.424 176.094 -0.019 0.000 1.047 338 V CA -1.398 60.907 62.300 0.009 0.000 0.937 338 V CB 0.787 32.510 31.823 -0.168 0.000 0.999 338 V HN 0.727 nan 8.190 nan 0.000 0.472 339 P HA 0.254 nan 4.420 nan 0.000 0.230 339 P C -0.454 176.823 177.300 -0.038 0.000 1.791 339 P CA 0.267 63.378 63.100 0.019 0.000 1.020 339 P CB 0.354 32.106 31.700 0.086 0.000 1.977 340 I N 1.254 121.780 120.570 -0.072 0.000 2.474 340 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 340 I C -0.557 175.542 176.117 -0.031 0.000 1.005 340 I CA -0.414 60.842 61.300 -0.073 0.000 1.113 340 I CB 1.945 39.866 38.000 -0.131 0.000 1.289 340 I HN 0.143 nan 8.210 nan 0.000 0.436 341 S N 3.791 119.489 115.700 -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 0.426 116.138 115.700 0.020 0.000 2.530 342 S HA 0.660 5.130 4.470 -0.000 0.000 0.322 342 S C -1.063 173.577 174.600 0.068 0.000 1.085 342 S CA -0.495 57.728 58.200 0.039 0.000 1.096 342 S CB 0.303 63.497 63.200 -0.011 0.000 0.988 342 S HN 0.659 nan 8.310 nan 0.000 0.466 343 V N 5.108 125.095 119.914 0.122 0.000 2.483 343 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 343 V C 1.292 177.499 176.094 0.188 0.000 1.035 343 V CA -0.231 62.149 62.300 0.134 0.000 0.896 343 V CB 1.403 33.302 31.823 0.127 0.000 0.986 343 V HN 1.036 nan 8.190 nan 0.000 0.447 344 A N 3.528 126.437 122.820 0.149 0.000 2.015 344 A HA 0.140 4.460 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 1.051 53.186 52.037 0.162 0.000 0.646 344 A CB -0.001 19.067 19.000 0.112 0.000 0.806 344 A HN 0.712 nan 8.150 nan 0.000 0.448 345 S N -1.723 114.117 115.700 0.234 0.000 2.535 345 S HA 0.481 4.951 4.470 -0.000 0.000 0.272 345 S C -1.003 173.645 174.600 0.079 0.000 1.149 345 S CA -0.858 57.487 58.200 0.243 0.000 0.888 345 S CB 1.100 64.392 63.200 0.153 0.000 1.110 345 S HN 0.199 nan 8.310 nan 0.000 0.463 346 L N 4.422 125.571 121.223 -0.123 0.000 2.605 346 L HA 0.023 4.363 4.340 -0.000 0.000 0.296 346 L C 1.385 178.210 176.870 -0.074 0.000 1.255 346 L CA 1.098 55.801 54.840 -0.229 0.000 0.879 346 L CB -0.372 41.488 42.059 -0.331 0.000 1.124 346 L HN 0.953 nan 8.230 nan 0.000 0.507 347 N N 0.757 119.423 118.700 -0.057 0.000 2.707 347 N HA -0.238 4.502 4.740 -0.000 0.000 0.253 347 N C -0.587 174.926 175.510 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 0.197 120.608 120.400 0.018 0.000 2.348 348 D HA 0.424 5.064 4.640 -0.000 0.000 0.249 348 D C 1.645 177.961 176.300 0.026 0.000 1.110 348 D CA -0.527 53.491 54.000 0.030 0.000 0.967 348 D CB 0.912 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 -0.170 41.900 42.059 0.018 0.000 0.960 349 L HN 0.449 nan 8.230 nan 0.000 0.458 350 T N -1.473 113.095 114.554 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 -1.664 60.450 62.100 0.023 0.000 1.035 350 T CB 1.320 70.200 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 0.024 0.000 1.258 351 P CA -0.562 62.553 63.100 0.024 0.000 0.802 351 P CB 0.446 32.154 31.700 0.013 0.000 1.040 352 V N -2.253 117.673 119.914 0.021 0.000 3.289 352 V HA 0.232 4.352 4.120 -0.000 0.000 0.262 352 V C 0.596 176.689 176.094 -0.001 0.000 1.707 352 V CA 0.426 62.738 62.300 0.019 0.000 1.024 352 V CB 0.409 32.255 31.823 0.038 0.000 0.871 352 V HN 0.688 nan 8.190 nan 0.000 0.397 353 G N 0.988 109.781 108.800 -0.012 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 2.772 123.226 120.500 -0.075 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 0.494 30.746 30.300 -0.079 0.000 1.007 354 R HN 0.411 nan 8.270 nan 0.000 0.466 355 L N 5.016 126.192 121.223 -0.077 0.000 2.305 355 L HA 0.149 4.489 4.340 -0.000 0.000 0.281 355 L C 1.358 178.179 176.870 -0.082 0.000 1.085 355 L CA -0.612 54.180 54.840 -0.080 0.000 0.813 355 L CB 1.670 43.697 42.059 -0.053 0.000 1.157 355 L HN 0.613 nan 8.230 nan 0.000 0.436 356 V N 1.175 121.035 119.914 -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 -0.088 0.000 1.016 356 V CB -0.371 31.426 31.823 -0.043 0.000 0.650 356 V HN 0.845 nan 8.190 nan 0.000 0.449 357 T N 2.539 117.084 114.554 -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 62.151 62.100 0.052 0.000 1.067 357 T CB -0.681 68.233 68.868 0.077 0.000 1.390 357 T HN 0.096 nan 8.240 nan 0.000 1.076 358 V N 3.051 122.964 119.914 -0.002 0.000 3.032 358 V HA -0.007 4.113 4.120 -0.000 0.000 0.307 358 V C 1.252 177.378 176.094 0.053 0.000 1.097 358 V CA -0.326 61.978 62.300 0.006 0.000 1.191 358 V CB 0.006 31.819 31.823 -0.016 0.000 0.964 358 V HN 0.879 nan 8.190 nan 0.000 0.494 359 N N 1.993 120.729 118.700 0.060 0.000 2.669 359 N HA -0.136 4.604 4.740 -0.000 0.000 0.266 359 N C -2.508 173.152 175.510 0.251 0.000 1.024 359 N CA -0.157 52.962 53.050 0.116 0.000 0.766 359 N CB -0.634 37.908 38.487 0.092 0.000 0.898 359 N HN 0.490 nan 8.380 nan 0.000 0.548 360 P HA 0.370 nan 4.420 nan 0.000 0.274 360 P C -0.519 176.978 177.300 0.327 0.000 1.246 360 P CA -0.001 63.186 63.100 0.145 0.000 0.795 360 P CB 0.482 32.194 31.700 0.020 0.000 1.006 361 F N -2.811 117.157 119.950 0.031 0.000 2.714 361 F HA 0.310 4.837 4.527 -0.000 0.000 0.313 361 F C -1.599 174.242 175.800 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 3.274 123.296 119.914 0.180 0.000 2.434 362 V HA 0.028 4.148 4.120 -0.000 0.000 0.281 362 V C 1.346 177.547 176.094 0.178 0.000 1.005 362 V CA 1.036 63.395 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 4.753 120.486 115.700 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 1.257 59.518 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 0.010 119.990 119.914 0.110 0.000 3.096 364 V HA 0.723 4.843 4.120 -0.000 0.000 0.319 364 V C 1.062 177.211 176.094 0.092 0.000 1.082 364 V CA -0.154 62.202 62.300 0.092 0.000 1.022 364 V CB 1.404 33.270 31.823 0.072 0.000 1.103 364 V HN 0.306 nan 8.190 nan 0.000 0.455 365 A N -0.080 122.778 122.820 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 0.142 52.211 52.037 0.053 0.000 0.864 365 A CB -0.208 18.804 19.000 0.019 0.000 0.902 365 A HN 0.729 nan 8.150 nan 0.000 0.499 366 T N 2.728 117.314 114.554 0.053 0.000 2.775 366 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 366 T C 0.816 175.547 174.700 0.052 0.000 0.909 366 T CA 0.338 62.463 62.100 0.041 0.000 1.081 366 T CB 0.136 69.028 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 0.115 4.435 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 0.004 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 -2.946 115.760 118.700 0.010 0.000 2.725 368 N HA 0.012 4.752 4.740 -0.000 0.000 0.251 368 N C -0.265 175.300 175.510 0.091 0.000 1.031 368 N CA 1.113 54.188 53.050 0.041 0.000 0.720 368 N CB -2.149 36.346 38.487 0.012 0.000 0.930 368 N HN 1.583 nan 8.380 nan 0.000 0.543 369 A N -0.220 122.686 122.820 0.143 0.000 2.302 369 A HA 0.616 4.936 4.320 -0.000 0.000 0.285 369 A C 0.386 178.066 177.584 0.159 0.000 1.105 369 A CA -0.574 51.545 52.037 0.135 0.000 0.816 369 A CB 0.749 19.832 19.000 0.139 0.000 1.067 369 A HN 0.378 nan 8.150 nan 0.000 0.489 370 K N 0.172 120.643 120.400 0.120 0.000 2.098 370 K HA 0.624 4.944 4.320 -0.000 0.000 0.258 370 K C -1.359 175.299 176.600 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 34.477 32.500 0.088 0.000 1.057 370 K HN 0.347 nan 8.250 nan 0.000 0.447 371 V N 3.594 123.558 119.914 0.084 0.000 2.569 371 V HA 0.265 4.385 4.120 -0.000 0.000 0.301 371 V C -0.732 175.366 176.094 0.007 0.000 1.044 371 V CA -0.913 61.405 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 6.255 127.483 121.223 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 54.809 54.840 -0.017 0.000 0.808 372 L CB 0.992 43.041 42.059 -0.017 0.000 1.149 372 L HN 0.599 nan 8.230 nan 0.000 0.442 373 I N 4.238 124.769 120.570 -0.066 0.000 2.644 373 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 373 I C -1.100 174.957 176.117 -0.100 0.000 1.180 373 I CA -0.478 60.781 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 0.631 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 0.706 5.056 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 1.821 31.507 29.700 -0.024 0.000 1.142 374 E HN 0.467 nan 8.360 nan 0.000 0.408 375 L N 0.876 121.990 121.223 -0.183 0.000 2.465 375 L HA 0.527 4.867 4.340 -0.000 0.000 0.257 375 L C -1.165 175.544 176.870 -0.268 0.000 0.988 375 L CA -0.964 53.757 54.840 -0.198 0.000 0.827 375 L CB 1.458 43.410 42.059 -0.179 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 1.422 30.934 29.700 -0.312 0.000 1.093 376 E HN 0.563 nan 8.360 nan 0.000 0.401 377 P HA 0.298 nan 4.420 nan 0.000 0.280 377 P C -2.489 174.711 177.300 -0.165 0.000 1.272 377 P CA -2.039 60.947 63.100 -0.191 0.000 0.819 377 P CB 0.706 32.282 31.700 -0.207 0.000 1.122 378 P HA 0.157 nan 4.420 nan 0.000 0.274 378 P C -0.169 177.108 177.300 -0.039 0.000 1.256 378 P CA -0.104 62.987 63.100 -0.016 0.000 0.795 378 P CB 0.386 32.118 31.700 0.054 0.000 1.038 379 F N -0.013 119.918 119.950 -0.032 0.000 2.485 379 F HA 0.385 4.912 4.527 0.000 0.000 0.327 379 F C 1.926 177.693 175.800 -0.056 0.000 1.203 379 F CA 1.874 59.835 58.000 -0.065 0.000 1.295 379 F CB -0.577 38.389 39.000 -0.056 0.000 1.191 379 F HN 0.738 nan 8.300 nan 0.000 0.588 380 G N 1.699 110.533 108.800 0.057 0.000 2.697 380 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.240 380 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.240 380 G C -1.165 173.868 174.900 0.222 0.000 1.346 380 G CA -0.538 44.661 45.100 0.166 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 0.023 0.000 1.132 381 D CA 1.104 55.178 54.000 0.124 0.000 0.907 381 D CB 1.242 42.162 40.800 0.200 0.000 1.195 381 D HN 0.997 nan 8.370 nan 0.000 0.429 382 S N -0.236 115.385 115.700 -0.131 0.000 2.636 382 S HA 0.552 5.022 4.470 -0.000 0.000 0.268 382 S C -1.672 172.845 174.600 -0.139 0.000 1.159 382 S CA -1.034 57.150 58.200 -0.027 0.000 0.815 382 S CB 0.732 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 -0.225 175.744 175.900 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 40.120 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 -0.686 175.621 176.117 0.317 0.000 0.985 384 I CA -0.991 60.435 61.300 0.209 0.000 1.260 384 I CB 1.284 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 3.975 124.017 119.914 0.214 0.000 2.888 385 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 385 V C -1.059 175.080 176.094 0.076 0.000 1.114 385 V CA -0.566 61.842 62.300 0.180 0.000 0.940 385 V CB 1.965 33.863 31.823 0.124 0.000 1.021 385 V HN 0.402 nan 8.190 nan 0.000 0.426 386 V N 3.569 123.496 119.914 0.022 0.000 2.638 386 V HA 0.993 5.113 4.120 -0.000 0.000 0.306 386 V C 0.807 176.934 176.094 0.055 0.000 1.052 386 V CA 0.455 62.725 62.300 -0.050 0.000 0.885 386 V CB 0.774 32.455 31.823 -0.238 0.000 0.999 386 V HN 2.164 nan 8.190 nan 0.000 0.424 387 G N 3.560 112.423 108.800 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 0.089 0.000 1.357 387 G CA -0.128 45.062 45.100 0.151 0.000 0.866 387 G HN 0.879 nan 8.290 nan 0.000 0.548 388 R N -0.222 120.325 120.500 0.078 0.000 2.764 388 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 388 R C 1.064 177.389 176.300 0.042 0.000 1.014 388 R CA 1.101 57.232 56.100 0.052 0.000 0.904 388 R CB 1.061 31.389 30.300 0.046 0.000 1.236 388 R HN 2.834 nan 8.270 nan 0.000 0.466 389 G N 2.388 111.206 108.800 0.030 0.000 2.536 389 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.280 389 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.280 389 G C 0.188 175.101 174.900 0.021 0.000 1.152 389 G CA 0.520 45.633 45.100 0.022 0.000 0.970 389 G HN 0.644 nan 8.290 nan 0.000 0.549 390 E N 0.751 120.963 120.200 0.020 0.000 2.479 390 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 390 E C 2.209 178.821 176.600 0.021 0.000 1.049 390 E CA 0.180 56.590 56.400 0.017 0.000 0.870 390 E CB 0.266 29.973 29.700 0.011 0.000 0.944 390 E HN 0.406 nan 8.360 nan 0.000 0.492 391 Q N 0.379 120.197 119.800 0.030 0.000 2.226 391 Q HA -0.003 4.337 4.340 -0.000 0.000 0.199 391 Q C 0.846 176.877 176.000 0.050 0.000 0.945 391 Q CA 0.286 56.110 55.803 0.035 0.000 0.861 391 Q CB -0.034 28.733 28.738 0.047 0.000 0.953 391 Q HN 0.312 nan 8.270 nan 0.000 0.490 392 Q N 1.750 121.584 119.800 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 0.197 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 0.630 121.226 120.570 0.043 0.000 3.237 393 I HA 0.673 4.843 4.170 -0.000 0.000 0.308 393 I C -0.929 175.286 176.117 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 40.231 38.000 -0.069 0.000 1.245 393 I HN 0.852 nan 8.210 nan 0.000 0.485 394 N N 0.341 119.264 118.700 0.372 0.000 2.961 394 N HA 0.338 5.078 4.740 -0.000 0.000 0.245 394 N C -1.887 174.047 175.510 0.707 0.000 1.404 394 N CA -0.572 52.791 53.050 0.521 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 0.060 119.398 119.070 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 1.148 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 0.228 0.000 2.547 396 H HA 0.196 4.752 4.556 -0.000 0.000 0.362 396 H C -0.932 174.544 175.328 0.246 0.000 1.181 396 H CA 0.074 56.079 56.048 -0.071 0.000 1.376 396 H CB 1.182 30.690 29.762 -0.422 0.000 1.488 396 H HN 0.637 nan 8.280 nan 0.000 0.583 397 W N 3.624 124.325 121.300 -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 -0.666 0.000 1.253 397 W CA -0.461 56.507 57.345 -0.629 0.000 1.195 397 W CB 1.345 30.623 29.460 -0.304 0.000 1.366 397 W HN 0.831 nan 8.180 nan 0.000 0.551 398 H N 3.540 122.045 119.070 -0.941 0.000 3.013 398 H HA 0.357 4.913 4.556 -0.000 0.000 0.326 398 H C -1.012 174.061 175.328 -0.425 0.000 0.973 398 H CA -0.298 55.452 56.048 -0.498 0.000 1.369 398 H CB 1.464 31.032 29.762 -0.322 0.000 1.598 398 H HN 0.304 nan 8.280 nan 0.000 0.518 399 K N 3.279 123.360 120.400 -0.532 0.000 2.090 399 K HA 0.576 4.896 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 -0.399 55.650 56.287 -0.397 0.000 0.919 399 K CB 0.858 33.164 32.500 -0.323 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