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 2hg0_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNcLGMSNRD FLEGVSGATW VDLVLEGDSc VTIMSKDKPT IDVKMMNMEA DATA SEQUENCE ANLAEVRSYc YLATVSDLST KAAcPTMGEA HNDKRADPAF VcRQGVVDRG DATA SEQUENCE WGNGcGLFGK GSIDTcAKFA cSTKAIGRTI LKENIKYEVA IFVHGPTTVE DATA SEQUENCE SHGNYSTQVG ATQAGRFSIT PAAPSYTLKL GEYGEVTVDc EPRSGIDTNA DATA SEQUENCE YYVMTVGTKT FLVHREWFMD LNLPWSSAGS TVWRNRETLM EFEEPHATKQ DATA SEQUENCE SVIALGSQEG ALHQALAGAI PVEFSSNTVK LTSGHLKcRV KMEKLQLKGT DATA SEQUENCE TYGVcSKAFK FLGTPADTGH GTVVLELQYT GTDGPcKVPI SSVASLNDLT DATA SEQUENCE PVGRLVTVNP FVSVATANAK VLIELEPPFG DSYIVVGRGE QQINHHWHKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.753 175.800 -0.079 0.000 0.967 1 F CA 0.000 57.921 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 -0.476 117.674 118.700 -0.917 0.000 2.629 2 N HA 0.453 5.193 4.740 0.000 0.000 0.279 2 N C -0.262 175.005 175.510 -0.405 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 -0.553 117.909 118.600 -0.231 0.000 2.492 3 c HA 0.174 4.745 4.570 0.000 0.000 0.279 3 c C 1.081 175.116 174.090 -0.093 0.000 1.335 3 c CA -0.281 55.961 56.329 -0.145 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 2.060 123.255 121.223 -0.047 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 -0.020 0.000 1.233 4 L CA 1.756 56.586 54.840 -0.017 0.000 0.920 4 L CB -0.468 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 3.289 112.104 108.800 0.026 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 45.357 45.100 0.021 0.000 0.623 5 G HN 0.583 nan 8.290 nan 0.000 0.514 6 M N 1.533 121.163 119.600 0.050 0.000 2.242 6 M HA 0.415 4.895 4.480 0.000 0.000 0.344 6 M C 1.932 178.323 176.300 0.152 0.000 1.140 6 M CA 0.530 55.861 55.300 0.052 0.000 1.160 6 M CB 1.396 33.993 32.600 -0.005 0.000 1.491 6 M HN 0.406 nan 8.290 nan 0.000 0.459 7 S N 1.089 116.855 115.700 0.110 0.000 2.478 7 S HA 0.064 4.534 4.470 0.000 0.000 0.222 7 S C 0.533 175.233 174.600 0.167 0.000 1.008 7 S CA 0.251 58.546 58.200 0.159 0.000 0.928 7 S CB 0.022 63.265 63.200 0.072 0.000 0.781 7 S HN 0.735 nan 8.310 nan 0.000 0.518 8 N N 2.375 121.115 118.700 0.066 0.000 3.324 8 N HA 0.277 5.017 4.740 0.000 0.000 0.302 8 N C -0.643 174.824 175.510 -0.072 0.000 1.360 8 N CA 0.014 53.072 53.050 0.012 0.000 1.190 8 N CB 0.454 38.941 38.487 0.001 0.000 1.462 8 N HN 0.483 nan 8.380 nan 0.000 0.532 9 R N 0.459 120.860 120.500 -0.164 0.000 2.664 9 R HA 0.359 4.699 4.340 0.000 0.000 0.286 9 R C -1.374 174.690 176.300 -0.393 0.000 0.967 9 R CA -0.486 55.388 56.100 -0.376 0.000 0.933 9 R CB 1.293 31.235 30.300 -0.597 0.000 1.146 9 R HN 0.077 nan 8.270 nan 0.000 0.468 10 D N 3.207 123.366 120.400 -0.402 0.000 2.896 10 D HA 0.240 4.880 4.640 0.000 0.000 0.241 10 D C -1.115 174.958 176.300 -0.380 0.000 1.188 10 D CA -0.230 53.621 54.000 -0.249 0.000 0.879 10 D CB 1.595 42.318 40.800 -0.128 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 2.127 123.390 121.223 0.067 0.000 2.409 12 L HA 0.500 4.840 4.340 0.000 0.000 0.262 12 L C -1.116 175.755 176.870 0.003 0.000 0.992 12 L CA -0.965 53.888 54.840 0.021 0.000 0.817 12 L CB 2.460 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 -0.019 0.000 2.331 13 E HA 0.369 4.719 4.350 0.000 0.000 0.243 13 E C 0.616 177.169 176.600 -0.078 0.000 0.925 13 E CA -0.214 56.158 56.400 -0.046 0.000 0.760 13 E CB 1.362 31.038 29.700 -0.039 0.000 1.254 13 E HN 0.645 nan 8.360 nan 0.000 0.419 14 G N 2.984 111.721 108.800 -0.107 0.000 2.908 14 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 14 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 14 G C 0.356 175.132 174.900 -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 -0.261 0.000 3.069 15 V HA 0.542 4.662 4.120 0.000 0.000 0.312 15 V C -0.435 175.550 176.094 -0.181 0.000 1.369 15 V CA -0.650 61.510 62.300 -0.235 0.000 1.047 15 V CB 1.558 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 0.981 116.595 115.700 -0.144 0.000 2.452 16 S HA 0.520 4.990 4.470 0.000 0.000 0.284 16 S C 0.835 175.368 174.600 -0.110 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 2.217 110.958 108.800 -0.098 0.000 2.225 17 G HA2 -0.161 3.799 3.960 0.000 0.000 0.267 17 G HA3 -0.161 3.799 3.960 0.000 0.000 0.267 17 G C 0.138 174.964 174.900 -0.123 0.000 1.024 17 G CA 0.019 45.069 45.100 -0.084 0.000 0.784 17 G HN 1.116 nan 8.290 nan 0.000 0.507 18 A N -0.183 122.509 122.820 -0.212 0.000 2.301 18 A HA 0.791 5.111 4.320 0.000 0.000 0.298 18 A C 1.305 178.725 177.584 -0.274 0.000 1.185 18 A CA 0.852 52.660 52.037 -0.381 0.000 0.830 18 A CB 0.741 19.346 19.000 -0.658 0.000 1.112 18 A HN 1.397 nan 8.150 nan 0.000 0.508 19 T N -0.663 113.781 114.554 -0.183 0.000 3.086 19 T HA 0.256 4.607 4.350 0.000 0.000 0.250 19 T C 0.184 174.940 174.700 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 -0.314 120.982 121.300 -0.008 0.000 3.047 20 W HA 0.729 5.389 4.660 0.000 0.000 0.341 20 W C -2.230 174.285 176.519 -0.005 0.000 1.225 20 W CA -1.438 55.903 57.345 -0.007 0.000 1.150 20 W CB 1.050 30.506 29.460 -0.007 0.000 1.470 20 W HN -0.214 nan 8.180 nan 0.000 0.578 21 V N 1.333 121.402 119.914 0.258 0.000 3.012 21 V HA 0.257 4.378 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 -0.648 61.711 62.300 0.099 0.000 0.974 21 V CB 2.219 34.040 31.823 -0.004 0.000 1.040 21 V HN 0.492 nan 8.190 nan 0.000 0.428 22 D N 2.542 123.098 120.400 0.260 0.000 2.163 22 D HA 0.734 5.374 4.640 0.000 0.000 0.248 22 D C -0.670 175.692 176.300 0.103 0.000 1.035 22 D CA -0.110 54.018 54.000 0.214 0.000 0.872 22 D CB 2.682 43.623 40.800 0.234 0.000 1.183 22 D HN 0.351 nan 8.370 nan 0.000 0.445 23 L N 1.231 122.497 121.223 0.072 0.000 2.397 23 L HA 0.608 4.948 4.340 0.000 0.000 0.251 23 L C -1.856 175.020 176.870 0.010 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 0.029 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 -0.013 0.000 2.569 24 V HA 0.552 4.672 4.120 0.000 0.000 0.301 24 V C -0.710 175.363 176.094 -0.035 0.000 1.044 24 V CA -0.369 61.912 62.300 -0.032 0.000 0.874 24 V CB 1.713 33.501 31.823 -0.058 0.000 1.002 24 V HN 0.637 nan 8.190 nan 0.000 0.424 25 L N 5.062 126.268 121.223 -0.027 0.000 2.342 25 L HA 0.832 5.172 4.340 0.000 0.000 0.271 25 L C -0.298 176.589 176.870 0.028 0.000 1.008 25 L CA -0.466 54.363 54.840 -0.019 0.000 0.818 25 L CB 2.110 44.149 42.059 -0.033 0.000 1.296 25 L HN 0.813 nan 8.230 nan 0.000 0.427 26 E N 0.562 120.795 120.200 0.054 0.000 2.372 26 E HA 0.463 4.813 4.350 0.000 0.000 0.279 26 E C 0.278 176.918 176.600 0.066 0.000 0.946 26 E CA -0.565 55.924 56.400 0.149 0.000 0.769 26 E CB 1.491 31.398 29.700 0.344 0.000 1.230 26 E HN 0.579 nan 8.360 nan 0.000 0.442 27 G N 3.366 112.192 108.800 0.043 0.000 3.562 27 G HA2 -0.457 3.504 3.960 0.000 0.000 0.296 27 G HA3 -0.457 3.504 3.960 0.000 0.000 0.296 27 G C 0.715 175.618 174.900 0.006 0.000 0.884 27 G CA 1.654 46.764 45.100 0.016 0.000 0.739 27 G HN 0.935 nan 8.290 nan 0.000 1.278 28 D N 0.838 121.241 120.400 0.005 0.000 2.344 28 D HA 0.241 4.881 4.640 0.000 0.000 0.242 28 D C 1.163 177.457 176.300 -0.009 0.000 1.159 28 D CA 0.756 54.754 54.000 -0.004 0.000 0.859 28 D CB -0.458 40.341 40.800 -0.002 0.000 0.925 28 D HN 0.590 nan 8.370 nan 0.000 0.510 29 S N -1.559 114.135 115.700 -0.010 0.000 2.690 29 S HA 0.658 5.128 4.470 0.000 0.000 0.291 29 S C -0.261 174.307 174.600 -0.053 0.000 1.138 29 S CA -0.918 57.265 58.200 -0.029 0.000 1.013 29 S CB 1.809 64.996 63.200 -0.022 0.000 1.053 29 S HN 0.322 nan 8.310 nan 0.000 0.539 30 c N 0.689 119.237 118.600 -0.086 0.000 3.080 30 c HA 0.883 5.453 4.570 0.000 0.000 0.307 30 c C -1.310 172.686 174.090 -0.156 0.000 1.311 30 c CA -0.148 56.114 56.329 -0.111 0.000 1.533 30 c CB 1.277 43.709 42.510 -0.129 0.000 1.970 30 c HN 0.871 nan 8.230 nan 0.000 0.467 31 V N 2.733 122.555 119.914 -0.153 0.000 2.733 31 V HA 0.492 4.612 4.120 0.000 0.000 0.306 31 V C -0.284 175.696 176.094 -0.190 0.000 1.084 31 V CA -0.210 61.974 62.300 -0.194 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 6.266 120.620 114.554 -0.333 0.000 2.795 32 T HA 0.719 5.069 4.350 0.000 0.000 0.282 32 T C -0.382 174.228 174.700 -0.150 0.000 0.980 32 T CA -0.123 61.826 62.100 -0.253 0.000 1.012 32 T CB 0.908 69.493 68.868 -0.472 0.000 0.936 32 T HN 0.395 nan 8.240 nan 0.000 0.457 33 I N 3.504 124.030 120.570 -0.074 0.000 2.465 33 I HA 0.473 4.643 4.170 0.000 0.000 0.291 33 I C -0.284 175.803 176.117 -0.050 0.000 1.014 33 I CA -0.731 60.542 61.300 -0.045 0.000 1.093 33 I CB 1.762 39.746 38.000 -0.027 0.000 1.267 33 I HN 0.389 nan 8.210 nan 0.000 0.431 34 M N 5.007 124.585 119.600 -0.038 0.000 2.528 34 M HA 0.591 5.071 4.480 0.000 0.000 0.321 34 M C -0.780 175.489 176.300 -0.052 0.000 1.153 34 M CA -0.456 54.816 55.300 -0.048 0.000 0.951 34 M CB 2.364 34.943 32.600 -0.035 0.000 1.705 34 M HN 0.613 nan 8.290 nan 0.000 0.451 35 S N 0.713 116.381 115.700 -0.053 0.000 2.626 35 S HA 0.464 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 56.969 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 1.358 57.622 56.287 -0.039 0.000 1.078 36 K CB -0.460 32.017 32.500 -0.039 0.000 0.852 36 K HN 0.695 nan 8.250 nan 0.000 0.490 37 D N 1.653 122.037 120.400 -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 1.259 55.246 54.000 -0.022 0.000 0.808 37 D CB -0.581 40.206 40.800 -0.021 0.000 1.099 37 D HN 0.567 nan 8.370 nan 0.000 0.421 38 K N -0.608 119.779 120.400 -0.022 0.000 2.508 38 K HA 0.464 4.784 4.320 0.000 0.000 0.260 38 K C -2.692 173.889 176.600 -0.033 0.000 0.949 38 K CA -1.824 54.451 56.287 -0.020 0.000 0.834 38 K CB 2.594 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 -0.027 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 1.792 116.295 114.554 -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 -0.344 61.692 62.100 -0.107 0.000 1.061 40 T CB 0.151 68.845 68.868 -0.290 0.000 1.007 40 T HN 0.326 nan 8.240 nan 0.000 0.502 41 I N -1.442 119.147 120.570 0.033 0.000 3.191 41 I HA 0.735 4.906 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 -1.241 60.109 61.300 0.084 0.000 0.968 41 I CB 2.816 40.814 38.000 -0.003 0.000 1.262 41 I HN 0.291 nan 8.210 nan 0.000 0.456 42 D N 2.832 123.337 120.400 0.176 0.000 2.549 42 D HA 0.513 5.153 4.640 0.000 0.000 0.251 42 D C -0.681 175.669 176.300 0.084 0.000 1.153 42 D CA -0.162 53.921 54.000 0.139 0.000 0.861 42 D CB 2.741 43.661 40.800 0.200 0.000 1.207 42 D HN 0.322 nan 8.370 nan 0.000 0.543 43 V N 2.498 122.435 119.914 0.039 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 61.867 62.300 0.044 0.000 0.928 43 V CB 1.710 33.565 31.823 0.054 0.000 0.986 43 V HN 0.424 nan 8.190 nan 0.000 0.462 44 K N 4.706 125.095 120.400 -0.017 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 -0.061 0.000 0.943 44 K CA -0.673 55.587 56.287 -0.045 0.000 0.806 44 K CB 2.104 34.571 32.500 -0.055 0.000 1.289 44 K HN 0.694 nan 8.250 nan 0.000 0.435 45 M N 6.604 126.174 119.600 -0.050 0.000 2.108 45 M HA 0.154 4.634 4.480 0.000 0.000 0.354 45 M C 0.144 176.418 176.300 -0.042 0.000 1.229 45 M CA -0.395 54.876 55.300 -0.048 0.000 1.081 45 M CB 1.042 33.625 32.600 -0.028 0.000 1.606 45 M HN 0.824 nan 8.290 nan 0.000 0.467 46 M N 2.746 122.310 119.600 -0.059 0.000 2.257 46 M HA 0.124 4.604 4.480 0.000 0.000 0.260 46 M C 0.523 176.800 176.300 -0.037 0.000 1.102 46 M CA 1.140 56.403 55.300 -0.061 0.000 1.169 46 M CB -0.880 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 -1.759 173.769 175.510 0.031 0.000 1.179 47 N CA -0.257 52.786 53.050 -0.013 0.000 0.774 47 N CB 1.854 40.313 38.487 -0.046 0.000 1.548 47 N HN 0.005 nan 8.380 nan 0.000 0.473 48 M N 1.611 121.219 119.600 0.013 0.000 2.134 48 M HA 0.466 4.946 4.480 0.000 0.000 0.310 48 M C -1.015 175.236 176.300 -0.082 0.000 0.966 48 M CA -0.469 54.824 55.300 -0.011 0.000 0.922 48 M CB 1.900 34.539 32.600 0.065 0.000 1.537 48 M HN 0.312 nan 8.290 nan 0.000 0.424 49 E N 1.469 121.580 120.200 -0.148 0.000 2.408 49 E HA 0.733 5.083 4.350 0.000 0.000 0.275 49 E C -1.237 175.290 176.600 -0.122 0.000 0.935 49 E CA -1.001 55.334 56.400 -0.108 0.000 0.775 49 E CB 2.700 32.348 29.700 -0.086 0.000 1.277 49 E HN 0.718 nan 8.360 nan 0.000 0.455 50 A N 1.468 124.251 122.820 -0.061 0.000 2.322 50 A HA 0.687 5.007 4.320 0.000 0.000 0.327 50 A C -0.432 177.143 177.584 -0.014 0.000 1.394 50 A CA -0.262 51.752 52.037 -0.038 0.000 0.921 50 A CB 0.313 19.315 19.000 0.004 0.000 1.153 50 A HN 0.527 nan 8.150 nan 0.000 0.523 51 A N 2.841 125.641 122.820 -0.033 0.000 2.281 51 A HA 0.699 5.019 4.320 0.000 0.000 0.329 51 A C 0.451 178.034 177.584 -0.003 0.000 1.122 51 A CA -0.704 51.319 52.037 -0.022 0.000 0.850 51 A CB 0.184 19.159 19.000 -0.041 0.000 1.207 51 A HN 1.108 nan 8.150 nan 0.000 0.495 52 N N -0.532 118.170 118.700 0.004 0.000 2.727 52 N HA -0.125 4.615 4.740 0.000 0.000 0.251 52 N C -0.445 175.085 175.510 0.034 0.000 1.040 52 N CA 0.722 53.781 53.050 0.015 0.000 0.712 52 N CB -1.466 37.025 38.487 0.007 0.000 0.912 52 N HN 0.609 nan 8.380 nan 0.000 0.545 53 L N -0.195 121.063 121.223 0.058 0.000 2.479 53 L HA 0.668 5.008 4.340 0.000 0.000 0.249 53 L C 0.998 177.912 176.870 0.073 0.000 1.178 53 L CA -0.398 54.488 54.840 0.077 0.000 0.811 53 L CB 0.768 42.902 42.059 0.124 0.000 1.187 53 L HN 0.369 nan 8.230 nan 0.000 0.480 54 A N 0.584 123.446 122.820 0.071 0.000 2.455 54 A HA 0.402 4.722 4.320 0.000 0.000 0.300 54 A C -0.765 176.854 177.584 0.058 0.000 1.040 54 A CA -0.572 51.503 52.037 0.063 0.000 0.697 54 A CB 1.516 20.550 19.000 0.057 0.000 1.265 54 A HN 0.716 nan 8.150 nan 0.000 0.407 55 E N 0.873 121.103 120.200 0.051 0.000 2.408 55 E HA 0.387 4.738 4.350 0.000 0.000 0.259 55 E C -0.117 176.503 176.600 0.034 0.000 1.110 55 E CA -0.052 56.368 56.400 0.033 0.000 0.929 55 E CB 0.783 30.509 29.700 0.044 0.000 0.971 55 E HN 0.380 nan 8.360 nan 0.000 0.438 56 V N 1.836 121.752 119.914 0.003 0.000 3.165 56 V HA 0.228 4.349 4.120 0.000 0.000 0.231 56 V C 0.314 176.412 176.094 0.006 0.000 1.365 56 V CA 0.078 62.382 62.300 0.006 0.000 1.286 56 V CB 0.796 32.588 31.823 -0.052 0.000 1.081 56 V HN 0.623 nan 8.190 nan 0.000 0.477 57 R N 0.178 120.691 120.500 0.022 0.000 2.846 57 R HA 0.736 5.076 4.340 0.000 0.000 0.263 57 R C -1.798 174.526 176.300 0.040 0.000 1.080 57 R CA -0.167 55.928 56.100 -0.008 0.000 0.961 57 R CB 2.139 32.323 30.300 -0.194 0.000 1.231 57 R HN 0.126 nan 8.270 nan 0.000 0.465 58 S N 0.803 116.457 115.700 -0.076 0.000 2.357 58 S HA 0.306 4.776 4.470 0.000 0.000 0.209 58 S C -1.706 172.900 174.600 0.009 0.000 0.981 58 S CA -0.646 57.574 58.200 0.032 0.000 1.106 58 S CB -0.066 63.184 63.200 0.084 0.000 1.266 58 S HN 0.408 nan 8.310 nan 0.000 0.410 59 Y N 0.760 121.189 120.300 0.215 0.000 2.309 59 Y HA 0.469 5.019 4.550 0.000 0.000 0.327 59 Y C 0.971 177.007 175.900 0.227 0.000 1.172 59 Y CA -0.527 57.697 58.100 0.207 0.000 1.280 59 Y CB 0.537 39.082 38.460 0.142 0.000 1.234 59 Y HN 0.535 nan 8.280 nan 0.000 0.512 60 c N 2.204 121.035 118.600 0.385 0.000 2.486 60 c HA 0.542 5.113 4.570 0.000 0.000 0.348 60 c C -0.913 173.374 174.090 0.328 0.000 1.203 60 c CA -1.144 55.376 56.329 0.320 0.000 1.911 60 c CB 0.930 43.592 42.510 0.252 0.000 2.340 60 c HN 0.672 nan 8.230 nan 0.000 0.511 61 Y N 1.237 121.619 120.300 0.136 0.000 2.376 61 Y HA 0.735 5.285 4.550 0.000 0.000 0.340 61 Y C -0.269 175.666 175.900 0.058 0.000 0.965 61 Y CA -0.595 57.565 58.100 0.100 0.000 1.078 61 Y CB 1.140 39.652 38.460 0.087 0.000 1.193 61 Y HN 0.382 nan 8.280 nan 0.000 0.452 62 L N 1.710 122.927 121.223 -0.009 0.000 2.283 62 L HA 0.823 5.163 4.340 0.000 0.000 0.259 62 L C 0.159 176.968 176.870 -0.101 0.000 1.027 62 L CA -0.520 54.276 54.840 -0.073 0.000 0.828 62 L CB 1.692 43.620 42.059 -0.219 0.000 1.380 62 L HN 0.745 nan 8.230 nan 0.000 0.425 63 A N -0.299 122.423 122.820 -0.162 0.000 2.538 63 A HA 0.260 4.580 4.320 0.000 0.000 0.214 63 A C 0.273 177.739 177.584 -0.198 0.000 2.355 63 A CA 0.804 52.758 52.037 -0.137 0.000 1.493 63 A CB -0.984 17.959 19.000 -0.095 0.000 1.143 63 A HN 0.798 nan 8.150 nan 0.000 0.452 64 T N -0.002 114.422 114.554 -0.217 0.000 2.357 64 T HA 0.160 4.510 4.350 0.000 0.000 0.212 64 T C -0.240 174.328 174.700 -0.219 0.000 1.167 64 T CA 0.714 62.688 62.100 -0.210 0.000 2.724 64 T CB -0.852 67.877 68.868 -0.232 0.000 0.994 64 T HN 0.842 nan 8.240 nan 0.000 0.380 65 V N 3.054 122.903 119.914 -0.108 0.000 2.886 65 V HA 0.188 4.308 4.120 0.000 0.000 0.368 65 V C 1.066 177.159 176.094 -0.002 0.000 1.313 65 V CA 0.014 62.289 62.300 -0.041 0.000 1.491 65 V CB 0.190 31.986 31.823 -0.044 0.000 1.345 65 V HN 0.996 nan 8.190 nan 0.000 0.646 66 S N -1.585 114.123 115.700 0.014 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 0.070 0.000 1.064 66 S CA -0.083 58.135 58.200 0.030 0.000 0.920 66 S CB 0.275 63.483 63.200 0.013 0.000 0.826 66 S HN 0.459 nan 8.310 nan 0.000 0.557 67 D N 1.947 122.435 120.400 0.146 0.000 2.372 67 D HA 0.500 5.140 4.640 0.000 0.000 0.243 67 D C -0.264 176.107 176.300 0.119 0.000 1.121 67 D CA 0.287 54.404 54.000 0.195 0.000 0.898 67 D CB 0.968 42.054 40.800 0.477 0.000 1.202 67 D HN 0.306 nan 8.370 nan 0.000 0.428 68 L N 0.288 121.497 121.223 -0.024 0.000 2.283 68 L HA 0.612 4.952 4.340 0.000 0.000 0.259 68 L C -0.114 176.630 176.870 -0.209 0.000 1.027 68 L CA -0.754 54.033 54.840 -0.089 0.000 0.828 68 L CB 2.032 44.064 42.059 -0.045 0.000 1.380 68 L HN 0.246 nan 8.230 nan 0.000 0.425 69 S N -0.525 115.061 115.700 -0.190 0.000 2.543 69 S HA 0.551 5.021 4.470 0.000 0.000 0.274 69 S C -1.017 173.501 174.600 -0.136 0.000 1.149 69 S CA -0.607 57.469 58.200 -0.207 0.000 0.866 69 S CB 2.116 65.121 63.200 -0.326 0.000 1.111 69 S HN 0.742 nan 8.310 nan 0.000 0.457 70 T N -0.446 114.041 114.554 -0.111 0.000 3.318 70 T HA 0.376 4.726 4.350 0.000 0.000 0.304 70 T C -0.946 173.714 174.700 -0.067 0.000 1.051 70 T CA -0.818 61.233 62.100 -0.081 0.000 1.546 70 T CB 0.408 69.237 68.868 -0.066 0.000 0.875 70 T HN 0.318 nan 8.240 nan 0.000 0.578 71 K N 2.929 123.283 120.400 -0.077 0.000 2.382 71 K HA 0.613 4.933 4.320 0.000 0.000 0.286 71 K C 0.220 176.800 176.600 -0.034 0.000 1.062 71 K CA -0.075 56.174 56.287 -0.062 0.000 1.000 71 K CB -0.220 32.230 32.500 -0.082 0.000 0.954 71 K HN 0.766 nan 8.250 nan 0.000 0.470 72 A N 3.314 126.122 122.820 -0.021 0.000 2.310 72 A HA 0.763 5.083 4.320 0.000 0.000 0.299 72 A C -0.742 176.841 177.584 -0.002 0.000 1.147 72 A CA -0.259 51.774 52.037 -0.007 0.000 0.818 72 A CB 0.960 19.961 19.000 0.001 0.000 1.096 72 A HN 0.830 nan 8.150 nan 0.000 0.495 73 A N 1.306 124.127 122.820 0.002 0.000 2.381 73 A HA 0.563 4.883 4.320 0.000 0.000 0.299 73 A C -0.302 177.283 177.584 0.002 0.000 1.049 73 A CA -0.381 51.658 52.037 0.004 0.000 0.715 73 A CB 0.486 19.491 19.000 0.007 0.000 1.222 73 A HN 0.970 nan 8.150 nan 0.000 0.428 74 c N 2.819 121.418 118.600 -0.002 0.000 2.656 74 c HA 0.434 5.004 4.570 0.000 0.000 0.391 74 c C -1.929 172.154 174.090 -0.011 0.000 1.300 74 c CA -0.404 55.920 56.329 -0.009 0.000 2.302 74 c CB 0.162 42.664 42.510 -0.014 0.000 2.655 74 c HN 0.690 nan 8.230 nan 0.000 0.656 75 P HA 0.075 nan 4.420 nan 0.000 0.266 75 P C 0.521 177.812 177.300 -0.016 0.000 1.195 75 P CA 1.304 64.394 63.100 -0.017 0.000 0.768 75 P CB 0.365 32.048 31.700 -0.029 0.000 0.838 76 T N 1.493 116.042 114.554 -0.009 0.000 8.089 76 T HA -0.198 4.152 4.350 0.000 0.000 0.315 76 T C 0.935 175.633 174.700 -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 0.600 120.198 119.600 -0.004 0.000 2.561 77 M HA 0.320 4.801 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 56.531 55.300 -0.001 0.000 1.046 77 M CB -0.871 31.728 32.600 -0.001 0.000 1.532 77 M HN 0.713 nan 8.290 nan 0.000 0.497 78 G N 1.103 109.904 108.800 0.001 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 0.003 0.000 0.904 78 G HN 0.406 nan 8.290 nan 0.000 0.577 79 E N -0.032 120.175 120.200 0.011 0.000 2.322 79 E HA 0.579 4.929 4.350 0.000 0.000 0.257 79 E C 0.382 176.999 176.600 0.028 0.000 1.155 79 E CA -0.138 56.273 56.400 0.017 0.000 0.936 79 E CB 1.327 31.038 29.700 0.019 0.000 1.130 79 E HN 1.090 nan 8.360 nan 0.000 0.465 80 A N 1.328 124.168 122.820 0.034 0.000 2.331 80 A HA 0.357 4.677 4.320 0.000 0.000 0.320 80 A C -1.434 176.196 177.584 0.076 0.000 1.138 80 A CA -0.469 51.591 52.037 0.039 0.000 0.790 80 A CB 0.666 19.671 19.000 0.009 0.000 1.206 80 A HN 0.649 nan 8.150 nan 0.000 0.470 81 H N 2.767 121.827 119.070 -0.017 0.000 2.595 81 H HA 0.413 4.969 4.556 0.000 0.000 0.313 81 H C -0.540 174.774 175.328 -0.023 0.000 1.023 81 H CA -0.482 55.556 56.048 -0.017 0.000 1.218 81 H CB 0.675 30.429 29.762 -0.013 0.000 1.403 81 H HN 0.607 nan 8.280 nan 0.000 0.477 82 N N 3.600 122.023 118.700 -0.461 0.000 2.472 82 N HA -0.014 4.726 4.740 0.000 0.000 0.277 82 N C 0.316 175.464 175.510 -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 39.296 38.487 -0.241 0.000 1.105 82 N HN 0.752 nan 8.380 nan 0.000 0.470 83 D N 1.989 122.156 120.400 -0.389 0.000 2.221 83 D HA -0.143 4.497 4.640 0.000 0.000 0.204 83 D C 0.336 176.545 176.300 -0.152 0.000 0.982 83 D CA 1.059 54.913 54.000 -0.244 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 1.070 121.373 120.400 -0.162 0.000 2.878 84 K HA -0.008 4.312 4.320 0.000 0.000 0.242 84 K C 1.332 177.927 176.600 -0.008 0.000 0.985 84 K CA 0.059 56.313 56.287 -0.054 0.000 1.168 84 K CB -0.081 32.296 32.500 -0.205 0.000 0.993 84 K HN 0.206 nan 8.250 nan 0.000 0.476 85 R N -0.607 119.864 120.500 -0.049 0.000 2.476 85 R HA 0.173 4.513 4.340 0.000 0.000 0.276 85 R C 1.364 177.701 176.300 0.061 0.000 0.941 85 R CA 0.343 56.448 56.100 0.009 0.000 1.088 85 R CB 0.410 30.719 30.300 0.015 0.000 1.216 85 R HN 0.095 nan 8.270 nan 0.000 0.533 86 A N 0.166 123.021 122.820 0.057 0.000 1.930 86 A HA -0.013 4.307 4.320 0.000 0.000 0.215 86 A C 0.605 178.204 177.584 0.026 0.000 1.176 86 A CA 1.011 53.083 52.037 0.058 0.000 0.632 86 A CB 0.080 19.115 19.000 0.059 0.000 0.819 86 A HN 0.360 nan 8.150 nan 0.000 0.445 87 D N -1.901 118.513 120.400 0.023 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 -0.030 0.000 1.087 87 D CA -1.749 52.246 54.000 -0.009 0.000 0.851 87 D CB 1.850 42.649 40.800 -0.003 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 -0.151 0.000 0.751 88 P CB -0.040 31.515 31.700 -0.242 0.000 1.103 89 A N -1.576 121.175 122.820 -0.114 0.000 1.986 89 A HA -0.134 4.186 4.320 0.000 0.000 0.220 89 A C 0.688 177.895 177.584 -0.628 0.000 1.171 89 A CA 1.551 53.414 52.037 -0.290 0.000 0.640 89 A CB -0.708 18.245 19.000 -0.078 0.000 0.811 89 A HN 0.207 nan 8.150 nan 0.000 0.451 90 F N -2.850 117.078 119.950 -0.036 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 -0.042 0.000 1.108 90 F CA -1.068 56.921 58.000 -0.018 0.000 0.957 90 F CB 2.062 41.048 39.000 -0.025 0.000 1.365 90 F HN -0.044 nan 8.300 nan 0.000 0.475 91 V N -0.532 119.493 119.914 0.185 0.000 2.370 91 V HA 0.662 4.782 4.120 0.000 0.000 0.283 91 V C -0.638 175.496 176.094 0.066 0.000 1.023 91 V CA -0.971 61.364 62.300 0.057 0.000 0.857 91 V CB 0.432 32.264 31.823 0.015 0.000 0.985 91 V HN 0.791 nan 8.190 nan 0.000 0.443 92 c N 4.813 123.428 118.600 0.024 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 0.000 0.000 1.188 92 c CA -0.602 55.732 56.329 0.008 0.000 1.992 92 c CB 1.203 43.707 42.510 -0.010 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 -0.001 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 -0.006 0.000 1.107 93 R CA -0.402 55.696 56.100 -0.004 0.000 0.945 93 R CB 1.594 31.894 30.300 0.000 0.000 1.219 93 R HN 0.785 nan 8.270 nan 0.000 0.434 94 Q N 0.557 120.352 119.800 -0.009 0.000 2.260 94 Q HA 0.647 4.987 4.340 0.000 0.000 0.238 94 Q C 0.157 176.151 176.000 -0.009 0.000 0.948 94 Q CA -0.604 55.194 55.803 -0.007 0.000 0.895 94 Q CB 1.871 30.608 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 -0.003 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 0.006 0.000 1.360 95 G CA -0.506 44.596 45.100 0.003 0.000 0.783 95 G HN 0.549 nan 8.290 nan 0.000 0.484 96 V N -2.631 117.290 119.914 0.013 0.000 2.789 96 V HA 0.895 5.015 4.120 0.000 0.000 0.311 96 V C -0.770 175.338 176.094 0.024 0.000 1.073 96 V CA -1.060 61.249 62.300 0.015 0.000 0.921 96 V CB 1.436 33.266 31.823 0.012 0.000 1.009 96 V HN 0.795 nan 8.190 nan 0.000 0.426 97 V N 2.193 122.123 119.914 0.027 0.000 2.588 97 V HA 0.449 4.569 4.120 0.000 0.000 0.304 97 V C -0.581 175.539 176.094 0.045 0.000 1.042 97 V CA -0.465 61.858 62.300 0.039 0.000 0.877 97 V CB 1.753 33.603 31.823 0.046 0.000 0.996 97 V HN 0.985 nan 8.190 nan 0.000 0.425 98 D N 5.376 125.807 120.400 0.050 0.000 2.401 98 D HA 0.389 5.029 4.640 0.000 0.000 0.254 98 D C 0.291 176.640 176.300 0.082 0.000 1.192 98 D CA 0.407 54.442 54.000 0.059 0.000 0.885 98 D CB 0.912 41.741 40.800 0.049 0.000 1.147 98 D HN 0.728 nan 8.370 nan 0.000 0.478 99 R N 0.527 121.088 120.500 0.101 0.000 2.907 99 R HA 0.726 5.066 4.340 0.000 0.000 0.266 99 R C -0.120 176.260 176.300 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 0.074 0.000 1.358 99 R HN 0.450 nan 8.270 nan 0.000 0.438 100 G N -1.181 107.628 108.800 0.014 0.000 2.591 100 G HA2 0.066 4.026 3.960 0.000 0.000 0.104 100 G HA3 0.066 4.026 3.960 0.000 0.000 0.104 100 G C -0.744 173.991 174.900 -0.274 0.000 1.097 100 G CA -0.152 44.678 45.100 -0.450 0.000 1.076 100 G HN 0.408 nan 8.290 nan 0.000 0.485 101 W N 1.439 122.330 121.300 -0.682 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 2.095 59.326 57.345 -0.190 0.000 1.277 101 W CB -1.552 27.933 29.460 0.042 0.000 1.161 101 W HN 0.780 nan 8.180 nan 0.000 0.476 102 G N 0.991 110.062 108.800 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 0.627 175.626 174.900 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 -2.019 116.762 118.700 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 0.056 0.000 1.915 103 N CA 0.372 53.471 53.050 0.080 0.000 0.906 103 N CB 0.756 39.286 38.487 0.072 0.000 1.284 103 N HN 0.441 nan 8.380 nan 0.000 0.488 104 G N -0.672 108.162 108.800 0.057 0.000 2.220 104 G HA2 -0.341 3.619 3.960 0.000 0.000 0.269 104 G HA3 -0.341 3.619 3.960 0.000 0.000 0.269 104 G C 0.224 175.139 174.900 0.026 0.000 0.977 104 G CA 0.382 45.502 45.100 0.034 0.000 0.634 104 G HN 0.710 nan 8.290 nan 0.000 0.539 105 c N 0.650 119.258 118.600 0.014 0.000 2.370 105 c HA 0.699 5.270 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 0.690 57.006 56.329 -0.023 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 3.635 112.434 108.800 -0.001 0.000 2.408 106 G HA2 0.079 4.039 3.960 0.000 0.000 0.217 106 G HA3 0.079 4.039 3.960 0.000 0.000 0.217 106 G C 0.474 175.327 174.900 -0.079 0.000 1.150 106 G CA 0.711 45.851 45.100 0.068 0.000 0.776 106 G HN 0.671 nan 8.290 nan 0.000 0.542 107 L N -1.181 119.901 121.223 -0.236 0.000 2.298 107 L HA 0.601 4.941 4.340 0.000 0.000 0.268 107 L C -0.970 175.563 176.870 -0.561 0.000 1.010 107 L CA -1.129 53.504 54.840 -0.344 0.000 0.812 107 L CB 1.717 43.696 42.059 -0.134 0.000 1.331 107 L HN -0.083 nan 8.230 nan 0.000 0.450 108 F N 0.058 119.871 119.950 -0.228 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 -0.236 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 -1.274 43.861 45.100 0.059 0.000 0.915 109 G HN 0.215 nan 8.290 nan 0.000 0.499 110 K N 0.642 121.057 120.400 0.024 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 0.423 56.722 56.287 0.020 0.000 0.974 110 K CB 0.854 33.363 32.500 0.015 0.000 0.968 110 K HN 0.941 nan 8.250 nan 0.000 0.475 111 G N 0.967 109.775 108.800 0.014 0.000 2.420 111 G HA2 0.220 4.181 3.960 0.000 0.000 0.331 111 G HA3 0.220 4.181 3.960 0.000 0.000 0.331 111 G C -0.275 174.630 174.900 0.009 0.000 1.168 111 G CA -0.455 44.650 45.100 0.009 0.000 0.936 111 G HN 0.474 nan 8.290 nan 0.000 0.479 112 S N 0.032 115.736 115.700 0.006 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 58.061 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 2.100 122.671 120.570 0.001 0.000 2.685 113 I HA 0.240 4.410 4.170 0.000 0.000 0.289 113 I C -1.853 174.258 176.117 -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 0.671 nan 8.210 nan 0.000 0.425 114 D N 4.798 125.184 120.400 -0.023 0.000 2.330 114 D HA 0.283 4.923 4.640 0.000 0.000 0.249 114 D C -0.237 176.031 176.300 -0.054 0.000 1.306 114 D CA -0.115 53.867 54.000 -0.029 0.000 0.956 114 D CB 1.094 41.881 40.800 -0.021 0.000 1.261 114 D HN 0.548 nan 8.370 nan 0.000 0.544 115 T N -0.546 113.979 114.554 -0.048 0.000 2.881 115 T HA 0.730 5.080 4.350 0.000 0.000 0.278 115 T C 0.116 174.780 174.700 -0.061 0.000 0.982 115 T CA -0.477 61.583 62.100 -0.067 0.000 0.989 115 T CB 1.181 70.016 68.868 -0.055 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 0.004 0.000 1.215 116 c CA -1.045 55.259 56.329 -0.042 0.000 1.414 116 c CB 0.853 43.307 42.510 -0.093 0.000 1.842 116 c HN 1.315 nan 8.230 nan 0.000 0.477 117 A N 1.703 124.650 122.820 0.212 0.000 2.384 117 A HA 0.866 5.186 4.320 0.000 0.000 0.312 117 A C -0.838 177.093 177.584 0.578 0.000 1.113 117 A CA -0.581 51.664 52.037 0.347 0.000 0.779 117 A CB 1.145 20.259 19.000 0.190 0.000 1.307 117 A HN 0.896 nan 8.150 nan 0.000 0.436 118 K N -0.113 120.548 120.400 0.434 0.000 2.098 118 K HA 0.614 4.934 4.320 0.000 0.000 0.257 118 K C -1.805 174.769 176.600 -0.042 0.000 0.999 118 K CA -0.158 56.029 56.287 -0.166 0.000 0.924 118 K CB 0.611 32.807 32.500 -0.506 0.000 1.028 118 K HN 0.503 nan 8.250 nan 0.000 0.466 119 F N 1.388 121.185 119.950 -0.256 0.000 2.607 119 F HA 0.548 5.075 4.527 0.000 0.000 0.322 119 F C -1.162 174.535 175.800 -0.171 0.000 1.176 119 F CA -0.204 57.693 58.000 -0.171 0.000 0.977 119 F CB 1.871 40.781 39.000 -0.150 0.000 1.242 119 F HN 0.640 nan 8.300 nan 0.000 0.465 120 A N 3.185 125.858 122.820 -0.245 0.000 2.594 120 A HA 0.748 5.068 4.320 0.000 0.000 0.291 120 A C -1.595 175.877 177.584 -0.187 0.000 1.105 120 A CA -0.735 51.234 52.037 -0.113 0.000 0.694 120 A CB 1.304 20.226 19.000 -0.130 0.000 1.291 120 A HN 0.889 nan 8.150 nan 0.000 0.410 121 c N -0.048 118.525 118.600 -0.045 0.000 2.397 121 c HA 0.826 5.396 4.570 0.000 0.000 0.343 121 c C 1.297 175.379 174.090 -0.013 0.000 1.188 121 c CA 0.373 56.693 56.329 -0.014 0.000 1.992 121 c CB 1.374 43.937 42.510 0.089 0.000 2.358 121 c HN 0.906 nan 8.230 nan 0.000 0.518 122 S N 0.747 116.453 115.700 0.010 0.000 2.885 122 S HA 0.220 4.690 4.470 0.000 0.000 0.172 122 S C 0.360 175.002 174.600 0.070 0.000 0.703 122 S CA 0.597 58.814 58.200 0.028 0.000 0.820 122 S CB -0.196 63.019 63.200 0.025 0.000 0.766 122 S HN 0.968 nan 8.310 nan 0.000 0.605 123 T N 2.463 117.084 114.554 0.110 0.000 2.811 123 T HA 0.442 4.792 4.350 0.000 0.000 0.309 123 T C -0.820 173.981 174.700 0.169 0.000 1.005 123 T CA -0.610 61.566 62.100 0.128 0.000 0.955 123 T CB -0.016 68.928 68.868 0.128 0.000 0.970 123 T HN 0.078 nan 8.240 nan 0.000 0.496 124 K N 2.991 123.479 120.400 0.146 0.000 2.273 124 K HA 0.434 4.754 4.320 0.000 0.000 0.287 124 K C 0.498 177.207 176.600 0.182 0.000 1.089 124 K CA -0.542 55.847 56.287 0.170 0.000 0.909 124 K CB 0.844 33.424 32.500 0.133 0.000 1.123 124 K HN 0.733 nan 8.250 nan 0.000 0.473 125 A N 5.914 128.880 122.820 0.243 0.000 3.052 125 A HA 0.089 4.409 4.320 0.000 0.000 0.266 125 A C 0.690 178.434 177.584 0.267 0.000 1.855 125 A CA -0.495 51.693 52.037 0.251 0.000 1.473 125 A CB -1.283 17.905 19.000 0.314 0.000 1.038 125 A HN 0.837 nan 8.150 nan 0.000 0.619 126 I N -1.248 119.425 120.570 0.173 0.000 3.003 126 I HA 0.454 4.624 4.170 0.000 0.000 0.294 126 I C 0.605 176.753 176.117 0.052 0.000 1.237 126 I CA 0.211 61.585 61.300 0.122 0.000 1.417 126 I CB 0.397 38.442 38.000 0.075 0.000 1.340 126 I HN 0.335 nan 8.210 nan 0.000 0.594 127 G N 3.714 112.506 108.800 -0.015 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 -1.141 173.617 174.900 -0.238 0.000 1.421 127 G CA -1.018 43.929 45.100 -0.255 0.000 0.902 127 G HN 0.714 nan 8.290 nan 0.000 0.501 128 R N -0.696 119.656 120.500 -0.245 0.000 2.906 128 R HA 0.830 5.170 4.340 0.000 0.000 0.258 128 R C -0.087 176.242 176.300 0.049 0.000 1.156 128 R CA -0.811 55.233 56.100 -0.093 0.000 0.996 128 R CB 0.699 30.976 30.300 -0.038 0.000 1.259 128 R HN 0.713 nan 8.270 nan 0.000 0.462 129 T N -1.650 112.975 114.554 0.119 0.000 2.950 129 T HA 0.724 5.074 4.350 0.000 0.000 0.288 129 T C 0.037 174.789 174.700 0.087 0.000 1.035 129 T CA -0.803 61.399 62.100 0.170 0.000 1.028 129 T CB 0.966 69.939 68.868 0.176 0.000 1.109 129 T HN 0.376 nan 8.240 nan 0.000 0.514 130 I N 1.969 122.575 120.570 0.061 0.000 2.623 130 I HA 0.242 4.412 4.170 0.000 0.000 0.275 130 I C -0.339 175.789 176.117 0.018 0.000 1.108 130 I CA -0.765 60.557 61.300 0.036 0.000 1.120 130 I CB 0.806 38.826 38.000 0.032 0.000 1.249 130 I HN 0.449 nan 8.210 nan 0.000 0.500 131 L N 5.062 126.297 121.223 0.019 0.000 2.514 131 L HA 0.093 4.433 4.340 0.000 0.000 0.280 131 L C 1.546 178.417 176.870 0.002 0.000 1.223 131 L CA 0.034 54.879 54.840 0.009 0.000 0.864 131 L CB 0.263 42.330 42.059 0.013 0.000 1.118 131 L HN 0.559 nan 8.230 nan 0.000 0.494 132 K N 1.707 122.108 120.400 0.001 0.000 2.360 132 K HA -0.145 4.175 4.320 0.000 0.000 0.201 132 K C 1.225 177.825 176.600 0.001 0.000 1.046 132 K CA 1.238 57.527 56.287 0.004 0.000 0.945 132 K CB 0.018 32.525 32.500 0.011 0.000 0.750 132 K HN 0.616 nan 8.250 nan 0.000 0.464 133 E N 0.449 120.650 120.200 0.002 0.000 2.435 133 E HA -0.036 4.314 4.350 0.000 0.000 0.195 133 E C 0.814 177.407 176.600 -0.010 0.000 1.029 133 E CA 0.312 56.713 56.400 0.001 0.000 0.865 133 E CB 0.110 29.814 29.700 0.007 0.000 0.833 133 E HN 0.267 nan 8.360 nan 0.000 0.510 134 N N 0.617 119.307 118.700 -0.017 0.000 2.336 134 N HA 0.035 4.775 4.740 0.000 0.000 0.189 134 N C -0.140 175.330 175.510 -0.067 0.000 1.113 134 N CA 0.323 53.357 53.050 -0.027 0.000 0.858 134 N CB 0.588 39.071 38.487 -0.007 0.000 0.970 134 N HN 0.097 nan 8.380 nan 0.000 0.471 135 I N 1.351 121.865 120.570 -0.093 0.000 2.337 135 I HA 0.190 4.360 4.170 0.000 0.000 0.291 135 I C 0.478 176.432 176.117 -0.271 0.000 1.046 135 I CA -0.175 61.003 61.300 -0.204 0.000 1.324 135 I CB 0.273 38.156 38.000 -0.195 0.000 1.409 135 I HN -0.182 nan 8.210 nan 0.000 0.494 136 K N 5.696 125.887 120.400 -0.349 0.000 2.371 136 K HA 0.505 4.825 4.320 0.000 0.000 0.251 136 K C -1.611 174.734 176.600 -0.424 0.000 0.934 136 K CA -0.611 55.513 56.287 -0.273 0.000 0.798 136 K CB 1.968 34.390 32.500 -0.129 0.000 1.204 136 K HN 0.226 nan 8.250 nan 0.000 0.427 137 Y N 0.910 121.210 120.300 -0.000 0.000 2.487 137 Y HA 0.295 4.845 4.550 0.000 0.000 0.337 137 Y C -0.230 175.640 175.900 -0.050 0.000 1.076 137 Y CA -0.694 57.397 58.100 -0.016 0.000 1.115 137 Y CB 1.928 40.393 38.460 0.008 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 0.085 0.000 2.267 138 E HA 0.516 4.866 4.350 0.000 0.000 0.248 138 E C -1.810 174.692 176.600 -0.165 0.000 0.899 138 E CA -0.403 55.952 56.400 -0.075 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 2.517 122.201 119.914 -0.382 0.000 2.483 139 V HA 0.676 4.796 4.120 0.000 0.000 0.295 139 V C -0.021 175.667 176.094 -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 -0.162 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 2.581 123.239 120.570 0.148 0.000 2.404 141 I HA 0.406 4.576 4.170 0.000 0.000 0.293 141 I C -0.782 175.507 176.117 0.286 0.000 0.992 141 I CA -0.400 61.034 61.300 0.224 0.000 1.149 141 I CB 1.557 39.735 38.000 0.297 0.000 1.315 141 I HN 0.739 nan 8.210 nan 0.000 0.446 142 F N 7.472 127.457 119.950 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 -0.763 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 4.529 123.503 119.914 -1.566 0.000 2.483 143 V HA 0.187 4.307 4.120 0.000 0.000 0.297 143 V C 0.025 175.115 176.094 -1.674 0.000 1.027 143 V CA -0.737 60.853 62.300 -1.184 0.000 0.855 143 V CB 1.365 32.753 31.823 -0.726 0.000 0.995 143 V HN 0.740 nan 8.190 nan 0.000 0.424 144 H N 3.802 122.338 119.070 -0.890 0.000 4.154 144 H HA 0.106 4.662 4.556 0.000 0.000 0.224 144 H C 1.018 176.219 175.328 -0.212 0.000 1.227 144 H CA 0.508 56.373 56.048 -0.304 0.000 1.274 144 H CB 0.181 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 1.269 109.898 108.800 -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 0.659 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 -1.098 113.478 114.554 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 -0.776 61.394 62.100 0.116 0.000 1.000 147 T CB 1.645 70.681 68.868 0.280 0.000 1.483 147 T HN 0.447 nan 8.240 nan 0.000 0.499 148 T N -2.175 112.446 114.554 0.110 0.000 2.883 148 T HA 0.577 4.927 4.350 0.000 0.000 0.296 148 T C 1.190 175.940 174.700 0.083 0.000 1.117 148 T CA -0.276 61.870 62.100 0.077 0.000 1.006 148 T CB 1.264 70.172 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 2.682 64.999 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 1.061 nan 8.190 nan 0.000 0.447 150 E N 1.034 121.270 120.200 0.060 0.000 1.992 150 E HA -0.288 4.062 4.350 0.000 0.000 0.202 150 E C 2.311 178.957 176.600 0.076 0.000 1.007 150 E CA 2.243 58.679 56.400 0.060 0.000 0.857 150 E CB -0.402 29.328 29.700 0.050 0.000 0.796 150 E HN 0.663 nan 8.360 nan 0.000 0.486 151 S N 0.072 115.818 115.700 0.076 0.000 2.488 151 S HA -0.233 4.237 4.470 0.000 0.000 0.246 151 S C 1.962 176.613 174.600 0.084 0.000 0.992 151 S CA 1.294 59.538 58.200 0.074 0.000 0.963 151 S CB -0.678 62.561 63.200 0.065 0.000 0.754 151 S HN 0.412 nan 8.310 nan 0.000 0.519 152 H N 1.351 120.426 119.070 0.009 0.000 2.421 152 H HA -0.017 4.539 4.556 0.000 0.000 0.298 152 H C 2.001 177.290 175.328 -0.066 0.000 1.087 152 H CA 1.652 57.660 56.048 -0.068 0.000 1.330 152 H CB -0.510 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 3.850 3.960 0.000 0.000 0.224 153 G HA3 -0.111 3.850 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 0.206 0.000 0.759 153 G HN 0.232 nan 8.290 nan 0.000 0.550 154 N N 0.600 119.398 118.700 0.163 0.000 2.405 154 N HA 0.010 4.750 4.740 0.000 0.000 0.260 154 N C 0.693 176.139 175.510 -0.107 0.000 1.152 154 N CA -0.523 52.550 53.050 0.038 0.000 0.948 154 N CB 0.653 39.148 38.487 0.013 0.000 1.111 154 N HN 0.138 nan 8.380 nan 0.000 0.485 155 Y N 4.513 124.496 120.300 -0.528 0.000 2.181 155 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 155 Y C 2.008 177.662 175.900 -0.411 0.000 1.146 155 Y CA 1.645 59.173 58.100 -0.954 0.000 1.164 155 Y CB -0.303 37.624 38.460 -0.888 0.000 0.982 155 Y HN 0.534 nan 8.280 nan 0.000 0.515 156 S N -0.284 115.192 115.700 -0.374 0.000 2.398 156 S HA -0.266 4.204 4.470 0.000 0.000 0.220 156 S C 1.959 176.401 174.600 -0.263 0.000 1.038 156 S CA 2.222 60.226 58.200 -0.327 0.000 1.080 156 S CB -1.162 61.948 63.200 -0.150 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 -0.141 0.000 2.624 157 T HA -0.231 4.119 4.350 0.000 0.000 0.266 157 T C 1.990 176.652 174.700 -0.064 0.000 1.050 157 T CA 1.741 63.798 62.100 -0.070 0.000 1.163 157 T CB -0.621 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 0.379 120.144 119.800 -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 56.925 55.803 0.043 0.000 0.846 158 Q CB -1.133 27.755 28.738 0.249 0.000 0.902 158 Q HN 0.483 nan 8.270 nan 0.000 0.421 159 V N 0.640 120.391 119.914 -0.273 0.000 2.255 159 V HA -0.238 3.882 4.120 0.000 0.000 0.247 159 V C 2.394 178.420 176.094 -0.113 0.000 1.051 159 V CA 2.051 64.196 62.300 -0.258 0.000 1.018 159 V CB -1.559 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 -0.086 108.639 108.800 -0.124 0.000 2.513 160 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 160 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 160 G C 1.547 176.439 174.900 -0.012 0.000 1.160 160 G CA 1.110 46.174 45.100 -0.060 0.000 0.767 160 G HN 0.704 nan 8.290 nan 0.000 0.571 161 A N 0.324 123.150 122.820 0.011 0.000 2.235 161 A HA 0.323 4.643 4.320 0.000 0.000 0.208 161 A C 1.718 179.356 177.584 0.090 0.000 1.172 161 A CA 1.875 53.946 52.037 0.056 0.000 0.786 161 A CB -0.945 18.105 19.000 0.084 0.000 0.804 161 A HN 1.579 nan 8.150 nan 0.000 0.479 162 T N -3.220 111.377 114.554 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 0.106 0.000 1.923 162 T CB -2.669 66.242 68.868 0.071 0.000 1.848 162 T HN 0.712 nan 8.240 nan 0.000 0.835 163 Q N -0.232 119.674 119.800 0.177 0.000 2.115 163 Q HA 0.664 5.004 4.340 0.000 0.000 0.249 163 Q C 0.323 176.415 176.000 0.154 0.000 0.830 163 Q CA 0.190 56.069 55.803 0.126 0.000 1.104 163 Q CB 1.400 30.204 28.738 0.111 0.000 1.207 163 Q HN 0.976 nan 8.270 nan 0.000 0.464 164 A N -0.490 122.465 122.820 0.225 0.000 2.566 164 A HA 0.890 5.210 4.320 0.000 0.000 0.290 164 A C -1.059 176.727 177.584 0.337 0.000 1.071 164 A CA -0.208 52.061 52.037 0.386 0.000 0.658 164 A CB 1.404 20.753 19.000 0.582 0.000 1.285 164 A HN 0.163 nan 8.150 nan 0.000 0.427 165 G N -0.470 108.600 108.800 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 -1.595 173.498 174.900 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 0.601 121.236 120.500 0.226 0.000 2.539 166 R HA 0.579 4.919 4.340 0.000 0.000 0.295 166 R C -1.134 175.135 176.300 -0.051 0.000 1.138 166 R CA -0.715 55.357 56.100 -0.046 0.000 0.936 166 R CB 0.694 30.906 30.300 -0.145 0.000 1.182 166 R HN 0.583 nan 8.270 nan 0.000 0.459 167 F N 0.746 120.671 119.950 -0.042 0.000 2.639 167 F HA 0.771 5.298 4.527 0.000 0.000 0.339 167 F C -0.450 175.273 175.800 -0.128 0.000 1.071 167 F CA -1.156 56.733 58.000 -0.186 0.000 0.994 167 F CB 1.277 40.007 39.000 -0.450 0.000 1.341 167 F HN 0.285 nan 8.300 nan 0.000 0.498 168 S N 0.569 116.328 115.700 0.098 0.000 2.568 168 S HA 0.834 5.304 4.470 0.000 0.000 0.302 168 S C -1.033 173.702 174.600 0.226 0.000 1.082 168 S CA -0.689 57.563 58.200 0.086 0.000 1.009 168 S CB 1.560 64.768 63.200 0.015 0.000 1.069 168 S HN 0.685 nan 8.310 nan 0.000 0.500 169 I N 1.924 122.628 120.570 0.224 0.000 2.509 169 I HA 0.553 4.723 4.170 0.000 0.000 0.293 169 I C -0.148 176.089 176.117 0.200 0.000 1.020 169 I CA -0.409 61.042 61.300 0.251 0.000 1.088 169 I CB 2.537 40.726 38.000 0.315 0.000 1.267 169 I HN 0.992 nan 8.210 nan 0.000 0.430 170 T N 1.476 116.119 114.554 0.148 0.000 2.896 170 T HA 0.448 4.798 4.350 0.000 0.000 0.297 170 T C -2.516 172.246 174.700 0.103 0.000 1.108 170 T CA -2.017 60.142 62.100 0.097 0.000 1.004 170 T CB 2.227 71.124 68.868 0.049 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 1.566 178.900 177.300 0.056 0.000 1.146 171 P CA 1.348 64.493 63.100 0.075 0.000 0.808 171 P CB -0.158 31.576 31.700 0.057 0.000 0.779 172 A N -0.109 122.739 122.820 0.047 0.000 1.845 172 A HA 0.116 4.436 4.320 0.000 0.000 0.215 172 A C 1.501 179.112 177.584 0.044 0.000 1.195 172 A CA 1.698 53.758 52.037 0.038 0.000 0.616 172 A CB -1.132 17.888 19.000 0.032 0.000 0.832 172 A HN 0.220 nan 8.150 nan 0.000 0.443 173 A N -0.972 121.882 122.820 0.057 0.000 2.709 173 A HA 0.628 4.948 4.320 0.000 0.000 0.332 173 A C -2.203 175.433 177.584 0.086 0.000 1.241 173 A CA -1.115 50.960 52.037 0.064 0.000 0.782 173 A CB 0.553 19.593 19.000 0.068 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 0.566 177.926 177.300 0.101 0.000 1.184 174 P CA 1.203 64.363 63.100 0.100 0.000 0.760 174 P CB 0.212 31.958 31.700 0.077 0.000 0.884 175 S N -2.165 113.586 115.700 0.086 0.000 2.806 175 S HA 0.722 5.192 4.470 0.000 0.000 0.315 175 S C -1.241 173.419 174.600 0.101 0.000 1.127 175 S CA -0.709 57.532 58.200 0.068 0.000 0.918 175 S CB 1.640 64.852 63.200 0.020 0.000 1.240 175 S HN -0.014 nan 8.310 nan 0.000 0.552 176 Y N -1.033 119.157 120.300 -0.183 0.000 2.661 176 Y HA 0.417 4.967 4.550 0.000 0.000 0.339 176 Y C -1.736 173.982 175.900 -0.304 0.000 1.186 176 Y CA -0.457 57.462 58.100 -0.301 0.000 1.137 176 Y CB 1.303 39.391 38.460 -0.621 0.000 1.354 176 Y HN 0.817 nan 8.280 nan 0.000 0.469 177 T N 6.115 119.964 114.554 -1.175 0.000 2.977 177 T HA 0.330 4.680 4.350 0.000 0.000 0.346 177 T C -1.364 172.755 174.700 -0.967 0.000 1.140 177 T CA -0.372 61.268 62.100 -0.767 0.000 1.040 177 T CB 0.071 68.666 68.868 -0.455 0.000 1.046 177 T HN 0.514 nan 8.240 nan 0.000 0.494 178 L N 4.418 125.313 121.223 -0.548 0.000 2.361 178 L HA 0.430 4.770 4.340 0.000 0.000 0.278 178 L C -0.028 176.821 176.870 -0.036 0.000 1.113 178 L CA -0.006 54.775 54.840 -0.098 0.000 0.849 178 L CB -0.034 42.163 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 -0.000 0.000 2.172 179 K HA 0.461 4.781 4.320 0.000 0.000 0.276 179 K C -0.602 176.050 176.600 0.085 0.000 1.013 179 K CA -0.234 56.065 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 2.971 124.254 121.223 0.100 0.000 2.839 180 L HA 0.244 4.584 4.340 0.000 0.000 0.259 180 L C 0.777 177.725 176.870 0.131 0.000 1.369 180 L CA -0.567 54.369 54.840 0.160 0.000 0.845 180 L CB 0.331 42.525 42.059 0.224 0.000 1.181 180 L HN 1.042 nan 8.230 nan 0.000 0.529 181 G N 0.881 109.707 108.800 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 0.638 45.717 45.100 -0.035 0.000 0.974 181 G HN 0.554 nan 8.290 nan 0.000 0.552 182 E N -0.112 119.975 120.200 -0.188 0.000 2.510 182 E HA -0.034 4.316 4.350 0.000 0.000 0.202 182 E C 1.495 178.008 176.600 -0.146 0.000 1.072 182 E CA 0.855 57.143 56.400 -0.187 0.000 0.883 182 E CB -0.141 29.416 29.700 -0.238 0.000 0.818 182 E HN 0.494 nan 8.360 nan 0.000 0.548 183 Y N -0.408 119.894 120.300 0.004 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 0.284 58.383 58.100 -0.002 0.000 1.276 183 Y CB -0.040 38.419 38.460 -0.002 0.000 1.087 183 Y HN 0.076 nan 8.280 nan 0.000 0.519 184 G N 1.267 110.129 108.800 0.104 0.000 2.536 184 G HA2 -0.254 3.706 3.960 0.000 0.000 0.277 184 G HA3 -0.254 3.706 3.960 0.000 0.000 0.277 184 G C -0.193 174.740 174.900 0.054 0.000 1.155 184 G CA 0.269 45.404 45.100 0.057 0.000 0.960 184 G HN 0.446 nan 8.290 nan 0.000 0.544 185 E N -2.364 117.859 120.200 0.038 0.000 2.409 185 E HA 0.592 4.942 4.350 0.000 0.000 0.280 185 E C -1.563 175.040 176.600 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 31.391 29.700 -0.033 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 0.052 0.000 0.995 186 V HN 0.813 nan 8.190 nan 0.000 0.429 187 T N 3.738 118.262 114.554 -0.050 0.000 2.892 187 T HA 0.451 4.801 4.350 0.000 0.000 0.311 187 T C -0.317 174.358 174.700 -0.042 0.000 1.033 187 T CA -0.343 61.694 62.100 -0.105 0.000 0.991 187 T CB 1.233 70.037 68.868 -0.106 0.000 0.981 187 T HN 0.717 nan 8.240 nan 0.000 0.457 188 V N 0.428 120.319 119.914 -0.038 0.000 2.863 188 V HA 0.647 4.767 4.120 0.000 0.000 0.307 188 V C -0.394 175.715 176.094 0.026 0.000 1.061 188 V CA -0.415 61.911 62.300 0.043 0.000 1.024 188 V CB 1.551 33.466 31.823 0.154 0.000 1.049 188 V HN 0.705 nan 8.190 nan 0.000 0.471 189 D N 2.139 122.565 120.400 0.043 0.000 2.895 189 D HA 0.270 4.910 4.640 0.000 0.000 0.350 189 D C -0.074 176.253 176.300 0.045 0.000 1.389 189 D CA -0.123 53.895 54.000 0.030 0.000 0.812 189 D CB 0.568 41.365 40.800 -0.005 0.000 1.164 189 D HN 0.754 nan 8.370 nan 0.000 0.455 190 c N 1.299 119.945 118.600 0.075 0.000 2.550 190 c HA -0.050 4.520 4.570 0.000 0.000 0.406 190 c C 1.078 175.194 174.090 0.042 0.000 1.366 190 c CA 0.163 56.525 56.329 0.055 0.000 1.712 190 c CB -0.352 42.198 42.510 0.067 0.000 2.613 190 c HN 0.296 nan 8.230 nan 0.000 0.608 191 E N 3.595 123.804 120.200 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 0.019 0.000 0.906 191 E CA -1.378 55.036 56.400 0.025 0.000 0.745 191 E CB 0.948 30.657 29.700 0.016 0.000 1.155 191 E HN 0.416 nan 8.360 nan 0.000 0.424 192 P HA -0.277 nan 4.420 nan 0.000 0.220 192 P C -0.060 177.308 177.300 0.114 0.000 1.146 192 P CA 1.241 64.431 63.100 0.152 0.000 0.816 192 P CB -0.144 31.692 31.700 0.227 0.000 0.764 193 R N 0.184 120.723 120.500 0.065 0.000 2.638 193 R HA 0.248 4.588 4.340 0.000 0.000 0.268 193 R C -0.056 176.274 176.300 0.051 0.000 1.006 193 R CA 0.439 56.574 56.100 0.059 0.000 1.088 193 R CB -0.197 30.127 30.300 0.040 0.000 0.950 193 R HN 0.075 nan 8.270 nan 0.000 0.419 194 S N 0.374 116.117 115.700 0.071 0.000 2.595 194 S HA 0.445 4.915 4.470 0.000 0.000 0.270 194 S C -0.568 174.087 174.600 0.091 0.000 1.145 194 S CA -0.712 57.538 58.200 0.084 0.000 0.825 194 S CB 1.146 64.394 63.200 0.080 0.000 1.107 194 S HN 0.888 nan 8.310 nan 0.000 0.461 195 G N 1.035 109.911 108.800 0.126 0.000 2.571 195 G HA2 0.626 4.586 3.960 0.000 0.000 0.327 195 G HA3 0.626 4.586 3.960 0.000 0.000 0.327 195 G C -0.181 174.759 174.900 0.068 0.000 1.008 195 G CA -0.609 44.558 45.100 0.112 0.000 1.136 195 G HN 1.190 nan 8.290 nan 0.000 0.444 196 I N -2.108 118.495 120.570 0.055 0.000 3.493 196 I HA 0.575 4.745 4.170 0.000 0.000 0.315 196 I C -1.370 174.791 176.117 0.073 0.000 1.202 196 I CA -1.453 59.868 61.300 0.035 0.000 0.943 196 I CB 1.907 39.920 38.000 0.023 0.000 1.349 196 I HN -0.035 nan 8.210 nan 0.000 0.480 197 D N 2.546 122.994 120.400 0.081 0.000 2.312 197 D HA 0.237 4.877 4.640 0.000 0.000 0.252 197 D C -0.252 176.220 176.300 0.286 0.000 1.150 197 D CA 0.120 54.249 54.000 0.215 0.000 0.870 197 D CB 1.590 42.432 40.800 0.070 0.000 1.153 197 D HN 0.499 nan 8.370 nan 0.000 0.457 198 T N 2.328 117.035 114.554 0.255 0.000 2.937 198 T HA -0.063 4.287 4.350 0.000 0.000 0.316 198 T C 1.638 176.352 174.700 0.024 0.000 1.079 198 T CA -0.432 61.712 62.100 0.072 0.000 1.131 198 T CB 0.239 69.082 68.868 -0.042 0.000 1.000 198 T HN 0.400 nan 8.240 nan 0.000 0.549 199 N N 2.318 121.012 118.700 -0.009 0.000 2.405 199 N HA -0.186 4.554 4.740 0.000 0.000 0.189 199 N C 1.761 177.177 175.510 -0.156 0.000 1.021 199 N CA 1.307 54.340 53.050 -0.029 0.000 0.891 199 N CB -0.663 37.802 38.487 -0.037 0.000 0.955 199 N HN 0.692 nan 8.380 nan 0.000 0.443 200 A N -0.421 122.206 122.820 -0.321 0.000 2.054 200 A HA -0.203 4.117 4.320 0.000 0.000 0.223 200 A C 0.177 177.420 177.584 -0.569 0.000 1.169 200 A CA 1.033 52.773 52.037 -0.495 0.000 0.655 200 A CB -1.060 17.577 19.000 -0.606 0.000 0.812 200 A HN 0.448 nan 8.150 nan 0.000 0.462 201 Y N -2.296 117.946 120.300 -0.097 0.000 2.309 201 Y HA 0.464 5.014 4.550 0.000 0.000 0.327 201 Y C 0.472 176.314 175.900 -0.097 0.000 1.172 201 Y CA -0.879 57.165 58.100 -0.093 0.000 1.280 201 Y CB 0.115 38.511 38.460 -0.108 0.000 1.234 201 Y HN 0.215 nan 8.280 nan 0.000 0.512 202 Y N 0.403 120.743 120.300 0.067 0.000 2.289 202 Y HA 0.391 4.941 4.550 0.000 0.000 0.332 202 Y C 0.002 175.824 175.900 -0.130 0.000 1.324 202 Y CA -1.420 56.634 58.100 -0.075 0.000 1.478 202 Y CB 0.833 39.164 38.460 -0.214 0.000 1.378 202 Y HN 0.220 nan 8.280 nan 0.000 0.558 203 V N 3.844 123.774 119.914 0.026 0.000 2.259 203 V HA 0.163 4.283 4.120 0.000 0.000 0.267 203 V C -0.187 175.747 176.094 -0.267 0.000 1.051 203 V CA -0.680 61.543 62.300 -0.128 0.000 0.830 203 V CB 0.110 31.846 31.823 -0.144 0.000 1.080 203 V HN 0.594 nan 8.190 nan 0.000 0.467 204 M N 4.465 123.951 119.600 -0.190 0.000 2.188 204 M HA 0.354 4.834 4.480 0.000 0.000 0.354 204 M C 0.114 176.363 176.300 -0.084 0.000 1.342 204 M CA 0.946 56.168 55.300 -0.130 0.000 1.117 204 M CB 0.698 33.325 32.600 0.046 0.000 1.670 204 M HN 0.571 nan 8.290 nan 0.000 0.466 205 T N 4.959 119.468 114.554 -0.075 0.000 2.809 205 T HA 0.658 5.008 4.350 0.000 0.000 0.284 205 T C -1.149 173.599 174.700 0.080 0.000 0.992 205 T CA -0.611 61.450 62.100 -0.065 0.000 0.957 205 T CB 0.888 69.658 68.868 -0.164 0.000 0.942 205 T HN 0.439 nan 8.240 nan 0.000 0.439 206 V N 3.458 123.449 119.914 0.128 0.000 2.385 206 V HA 0.602 4.722 4.120 0.000 0.000 0.277 206 V C 1.117 177.283 176.094 0.120 0.000 1.012 206 V CA 0.031 62.417 62.300 0.145 0.000 0.832 206 V CB 0.481 32.411 31.823 0.178 0.000 1.028 206 V HN 1.183 nan 8.190 nan 0.000 0.436 207 G N 5.352 114.210 108.800 0.097 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 0.933 175.884 174.900 0.085 0.000 1.315 207 G CA 1.469 46.618 45.100 0.082 0.000 1.033 207 G HN 0.624 nan 8.290 nan 0.000 0.741 208 T N 0.851 115.453 114.554 0.081 0.000 3.058 208 T HA 0.232 4.582 4.350 0.000 0.000 0.247 208 T C 0.797 175.525 174.700 0.048 0.000 0.987 208 T CA 0.897 63.037 62.100 0.067 0.000 1.062 208 T CB 0.326 69.223 68.868 0.049 0.000 1.048 208 T HN 0.427 nan 8.240 nan 0.000 0.468 209 K N 3.335 123.771 120.400 0.060 0.000 2.278 209 K HA 0.343 4.663 4.320 0.000 0.000 0.289 209 K C -0.310 176.216 176.600 -0.123 0.000 1.080 209 K CA 0.032 56.299 56.287 -0.033 0.000 0.934 209 K CB 0.431 33.030 32.500 0.164 0.000 1.093 209 K HN 0.094 nan 8.250 nan 0.000 0.459 210 T N 2.828 117.215 114.554 -0.279 0.000 2.899 210 T HA 0.411 4.761 4.350 0.000 0.000 0.295 210 T C -0.252 174.065 174.700 -0.638 0.000 1.033 210 T CA 0.031 61.975 62.100 -0.261 0.000 1.084 210 T CB 0.241 69.013 68.868 -0.160 0.000 0.979 210 T HN 0.226 nan 8.240 nan 0.000 0.532 211 F N 0.324 120.209 119.950 -0.108 0.000 2.685 211 F HA 0.588 5.115 4.527 0.000 0.000 0.315 211 F C -0.872 174.851 175.800 -0.129 0.000 1.126 211 F CA -1.173 56.759 58.000 -0.113 0.000 0.950 211 F CB 1.443 40.374 39.000 -0.116 0.000 1.360 211 F HN 0.258 nan 8.300 nan 0.000 0.469 212 L N 3.075 124.344 121.223 0.077 0.000 2.318 212 L HA 0.725 5.065 4.340 0.000 0.000 0.277 212 L C -0.785 176.060 176.870 -0.041 0.000 1.008 212 L CA -0.595 54.235 54.840 -0.015 0.000 0.846 212 L CB 1.001 43.010 42.059 -0.083 0.000 1.220 212 L HN 0.430 nan 8.230 nan 0.000 0.423 213 V N 0.697 120.623 119.914 0.021 0.000 2.975 213 V HA 0.572 4.692 4.120 0.000 0.000 0.318 213 V C 0.152 176.362 176.094 0.193 0.000 1.077 213 V CA -0.852 61.481 62.300 0.056 0.000 1.000 213 V CB 1.455 33.399 31.823 0.202 0.000 1.066 213 V HN 0.577 nan 8.190 nan 0.000 0.452 214 H N 2.815 122.067 119.070 0.303 0.000 2.848 214 H HA 0.293 4.849 4.556 0.000 0.000 0.317 214 H C 1.295 176.845 175.328 0.369 0.000 1.046 214 H CA 0.129 56.374 56.048 0.327 0.000 1.470 214 H CB 1.062 30.994 29.762 0.284 0.000 1.483 214 H HN 0.653 nan 8.280 nan 0.000 0.548 215 R N 3.043 123.736 120.500 0.322 0.000 2.189 215 R HA -0.254 4.087 4.340 0.000 0.000 0.252 215 R C 1.533 178.131 176.300 0.497 0.000 1.134 215 R CA 1.912 58.184 56.100 0.288 0.000 0.954 215 R CB -0.238 30.002 30.300 -0.100 0.000 0.890 215 R HN 0.650 nan 8.270 nan 0.000 0.443 216 E N -0.798 119.595 120.200 0.320 0.000 2.016 216 E HA -0.169 4.181 4.350 0.000 0.000 0.190 216 E C 1.591 178.344 176.600 0.255 0.000 0.985 216 E CA 1.061 57.598 56.400 0.229 0.000 0.802 216 E CB -0.650 29.123 29.700 0.121 0.000 0.762 216 E HN 0.423 nan 8.360 nan 0.000 0.448 217 W N 0.745 122.155 121.300 0.184 0.000 2.292 217 W HA -0.320 4.340 4.660 0.000 0.000 0.304 217 W C 1.883 178.498 176.519 0.161 0.000 1.228 217 W CA 1.982 59.415 57.345 0.147 0.000 1.241 217 W CB -0.402 29.169 29.460 0.185 0.000 1.142 217 W HN 0.131 nan 8.180 nan 0.000 0.520 218 F N 0.554 120.687 119.950 0.306 0.000 2.016 218 F HA -0.175 4.352 4.527 0.000 0.000 0.290 218 F C 2.537 178.358 175.800 0.035 0.000 1.166 218 F CA 2.424 60.524 58.000 0.167 0.000 1.156 218 F CB -1.414 37.821 39.000 0.392 0.000 0.995 218 F HN -0.094 nan 8.300 nan 0.000 0.477 219 M N 0.994 120.586 119.600 -0.015 0.000 2.108 219 M HA -0.251 4.229 4.480 0.000 0.000 0.257 219 M C 0.043 176.196 176.300 -0.245 0.000 1.071 219 M CA 1.866 57.042 55.300 -0.206 0.000 1.093 219 M CB -0.977 31.675 32.600 0.088 0.000 1.345 219 M HN 0.189 nan 8.290 nan 0.000 0.403 220 D N 0.478 120.773 120.400 -0.176 0.000 2.896 220 D HA 0.389 5.029 4.640 0.000 0.000 0.240 220 D C -0.739 175.358 176.300 -0.339 0.000 1.193 220 D CA 0.011 53.886 54.000 -0.209 0.000 0.983 220 D CB -0.027 40.703 40.800 -0.117 0.000 1.074 220 D HN 0.139 nan 8.370 nan 0.000 0.496 221 L N 0.330 121.276 121.223 -0.462 0.000 2.257 221 L HA 0.552 4.892 4.340 0.000 0.000 0.257 221 L C -1.045 175.563 176.870 -0.437 0.000 1.033 221 L CA -0.753 53.713 54.840 -0.623 0.000 0.835 221 L CB 2.012 43.442 42.059 -1.047 0.000 1.398 221 L HN -0.112 nan 8.230 nan 0.000 0.429 222 N N 2.477 120.959 118.700 -0.362 0.000 2.621 222 N HA 0.644 5.384 4.740 0.000 0.000 0.237 222 N C -1.870 173.563 175.510 -0.127 0.000 0.997 222 N CA -0.038 52.910 53.050 -0.169 0.000 0.918 222 N CB 0.051 38.476 38.487 -0.104 0.000 1.122 222 N HN 0.553 nan 8.380 nan 0.000 0.510 223 L N 2.389 123.620 121.223 0.013 0.000 2.724 223 L HA 0.418 4.758 4.340 0.000 0.000 0.258 223 L C -2.528 174.612 176.870 0.450 0.000 0.967 223 L CA -1.659 53.273 54.840 0.153 0.000 0.891 223 L CB 2.613 44.710 42.059 0.064 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 -1.431 176.098 177.300 0.382 0.000 1.221 224 P CA 0.153 63.382 63.100 0.215 0.000 0.788 224 P CB 0.319 32.102 31.700 0.138 0.000 0.904 225 W N -1.989 119.319 121.300 0.013 0.000 3.059 225 W HA 0.597 5.257 4.660 0.000 0.000 0.329 225 W C -1.966 174.517 176.519 -0.059 0.000 1.246 225 W CA -0.892 56.369 57.345 -0.139 0.000 1.190 225 W CB 0.249 29.437 29.460 -0.453 0.000 1.423 225 W HN 0.246 nan 8.180 nan 0.000 0.571 226 S N 0.667 116.464 115.700 0.162 0.000 2.562 226 S HA 0.328 4.798 4.470 0.000 0.000 0.274 226 S C 0.376 175.078 174.600 0.171 0.000 1.160 226 S CA -0.158 58.104 58.200 0.103 0.000 0.933 226 S CB 1.860 65.083 63.200 0.038 0.000 1.100 226 S HN 0.610 nan 8.310 nan 0.000 0.468 227 S N 2.595 118.410 115.700 0.193 0.000 2.363 227 S HA 0.239 4.709 4.470 0.000 0.000 0.184 227 S C 1.346 176.001 174.600 0.092 0.000 1.256 227 S CA 0.546 58.832 58.200 0.142 0.000 1.818 227 S CB -0.667 62.617 63.200 0.140 0.000 0.781 227 S HN 1.166 nan 8.310 nan 0.000 0.371 228 A N 0.786 123.654 122.820 0.079 0.000 2.503 228 A HA 0.673 4.994 4.320 0.000 0.000 0.263 228 A C 0.743 178.361 177.584 0.056 0.000 1.258 228 A CA 0.036 52.110 52.037 0.062 0.000 0.936 228 A CB -0.497 18.536 19.000 0.055 0.000 1.070 228 A HN 0.794 nan 8.150 nan 0.000 0.522 229 G N -1.134 107.702 108.800 0.060 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 0.035 0.000 1.207 229 G CA 0.428 45.557 45.100 0.048 0.000 0.976 229 G HN 0.483 nan 8.290 nan 0.000 0.487 230 S N -1.232 114.479 115.700 0.020 0.000 2.607 230 S HA 0.023 4.493 4.470 0.000 0.000 0.224 230 S C 1.130 175.719 174.600 -0.018 0.000 0.969 230 S CA 0.633 58.836 58.200 0.005 0.000 0.927 230 S CB -0.575 62.623 63.200 -0.002 0.000 0.772 230 S HN 0.883 nan 8.310 nan 0.000 0.533 231 T N 1.440 115.983 114.554 -0.019 0.000 2.817 231 T HA 0.604 4.954 4.350 0.000 0.000 0.293 231 T C -0.101 174.537 174.700 -0.104 0.000 0.964 231 T CA -0.691 61.364 62.100 -0.076 0.000 1.085 231 T CB 1.194 70.048 68.868 -0.024 0.000 0.921 231 T HN 0.447 nan 8.240 nan 0.000 0.502 232 V N 0.739 120.508 119.914 -0.242 0.000 2.581 232 V HA 0.831 4.952 4.120 0.000 0.000 0.303 232 V C -1.065 174.678 176.094 -0.584 0.000 1.041 232 V CA -1.441 60.677 62.300 -0.303 0.000 0.907 232 V CB 0.891 32.596 31.823 -0.197 0.000 0.994 232 V HN 0.973 nan 8.190 nan 0.000 0.442 233 W N 2.191 123.040 121.300 -0.752 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 -0.808 0.000 1.116 233 W CA -0.825 56.047 57.345 -0.789 0.000 1.146 233 W CB 1.167 30.059 29.460 -0.945 0.000 1.433 233 W HN 0.626 nan 8.180 nan 0.000 0.561 234 R N 0.667 121.039 120.500 -0.213 0.000 3.875 234 R HA -0.224 4.116 4.340 0.000 0.000 0.321 234 R C 0.378 176.548 176.300 -0.216 0.000 1.196 234 R CA 0.726 56.764 56.100 -0.103 0.000 0.868 234 R CB -2.294 28.091 30.300 0.143 0.000 1.333 234 R HN 0.612 nan 8.270 nan 0.000 0.522 235 N N 1.167 119.578 118.700 -0.481 0.000 2.666 235 N HA -0.091 4.649 4.740 0.000 0.000 0.194 235 N C 1.251 176.512 175.510 -0.414 0.000 1.220 235 N CA 0.285 52.841 53.050 -0.824 0.000 0.928 235 N CB -0.014 37.362 38.487 -1.852 0.000 0.997 235 N HN 0.216 nan 8.380 nan 0.000 0.447 236 R N 1.047 121.430 120.500 -0.195 0.000 2.316 236 R HA -0.093 4.247 4.340 0.000 0.000 0.232 236 R C 0.692 176.995 176.300 0.006 0.000 1.137 236 R CA 0.567 56.628 56.100 -0.066 0.000 1.012 236 R CB -0.293 29.991 30.300 -0.028 0.000 0.859 236 R HN 0.275 nan 8.270 nan 0.000 0.474 237 E N -0.168 120.043 120.200 0.018 0.000 2.505 237 E HA -0.053 4.297 4.350 0.000 0.000 0.197 237 E C 0.895 177.569 176.600 0.124 0.000 1.111 237 E CA 0.459 56.897 56.400 0.064 0.000 0.887 237 E CB -0.382 29.351 29.700 0.055 0.000 0.913 237 E HN 0.086 nan 8.360 nan 0.000 0.517 238 T N 0.050 114.711 114.554 0.178 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 0.129 0.000 1.012 238 T CA -0.204 62.031 62.100 0.226 0.000 0.925 238 T CB -0.507 68.581 68.868 0.366 0.000 1.049 238 T HN 0.047 nan 8.240 nan 0.000 0.583 239 L N 0.875 122.159 121.223 0.103 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 0.113 0.000 0.830 239 L CB -0.056 42.069 42.059 0.108 0.000 1.192 239 L HN 0.432 nan 8.230 nan 0.000 0.571 240 M N -0.270 119.405 119.600 0.125 0.000 2.253 240 M HA -0.231 4.249 4.480 0.000 0.000 0.195 240 M C 0.783 177.050 176.300 -0.055 0.000 0.512 240 M CA 1.048 56.340 55.300 -0.014 0.000 0.442 240 M CB -1.140 31.436 32.600 -0.040 0.000 1.189 240 M HN 0.761 nan 8.290 nan 0.000 0.923 241 E N 0.652 120.878 120.200 0.044 0.000 2.256 241 E HA 0.028 4.378 4.350 0.000 0.000 0.198 241 E C 0.790 177.392 176.600 0.004 0.000 0.908 241 E CA 0.150 56.572 56.400 0.037 0.000 0.915 241 E CB -0.227 29.538 29.700 0.108 0.000 0.890 241 E HN 0.692 nan 8.360 nan 0.000 0.484 242 F N 3.722 123.664 119.950 -0.013 0.000 2.546 242 F HA 0.121 4.648 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 0.103 58.092 58.000 -0.019 0.000 1.337 242 F CB -0.409 38.584 39.000 -0.013 0.000 1.764 242 F HN 0.093 nan 8.300 nan 0.000 0.673 243 E N 0.010 120.111 120.200 -0.165 0.000 2.510 243 E HA -0.220 4.130 4.350 0.000 0.000 0.202 243 E C -0.122 176.450 176.600 -0.046 0.000 1.072 243 E CA 0.594 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 0.634 nan 8.360 nan 0.000 0.548 244 E N 0.971 121.195 120.200 0.040 0.000 2.302 244 E HA -0.116 4.234 4.350 0.000 0.000 0.186 244 E C -2.134 174.477 176.600 0.020 0.000 1.444 244 E CA 0.674 57.122 56.400 0.079 0.000 0.671 244 E CB -0.923 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 0.146 nan 4.420 nan 0.000 0.312 245 P C 0.030 177.279 177.300 -0.084 0.000 1.307 245 P CA 0.083 63.095 63.100 -0.146 0.000 0.738 245 P CB 0.370 31.858 31.700 -0.354 0.000 1.422 246 H N -3.929 115.149 119.070 0.015 0.000 2.651 246 H HA 0.713 5.269 4.556 0.000 0.000 0.353 246 H C 0.747 176.080 175.328 0.008 0.000 1.178 246 H CA -0.985 55.071 56.048 0.014 0.000 1.224 246 H CB 0.396 30.166 29.762 0.013 0.000 1.702 246 H HN 0.306 nan 8.280 nan 0.000 0.550 247 A N 0.972 123.861 122.820 0.116 0.000 2.125 247 A HA -0.156 4.164 4.320 0.000 0.000 0.219 247 A C 1.708 179.341 177.584 0.082 0.000 1.156 247 A CA 1.872 53.943 52.037 0.056 0.000 0.671 247 A CB -1.358 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 -0.872 113.840 114.554 0.264 0.000 2.732 248 T HA 0.038 4.388 4.350 0.000 0.000 0.261 248 T C 0.934 175.725 174.700 0.152 0.000 1.040 248 T CA 1.440 63.694 62.100 0.257 0.000 1.145 248 T CB -0.022 69.030 68.868 0.307 0.000 0.866 248 T HN 0.548 nan 8.240 nan 0.000 0.427 249 K N 1.196 121.629 120.400 0.054 0.000 2.565 249 K HA 0.296 4.616 4.320 0.000 0.000 0.251 249 K C -1.955 174.438 176.600 -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 2.994 122.676 119.800 -0.196 0.000 2.400 250 Q HA 0.177 4.517 4.340 0.000 0.000 0.255 250 Q C -0.855 175.093 176.000 -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 -0.109 0.000 1.220 250 Q HN 0.612 nan 8.270 nan 0.000 0.474 251 S N 3.029 118.683 115.700 -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 0.069 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 8.398 128.305 119.914 -0.011 0.000 2.205 252 V HA 0.285 4.405 4.120 0.000 0.000 0.263 252 V C 0.239 176.336 176.094 0.006 0.000 1.138 252 V CA -0.486 61.819 62.300 0.009 0.000 1.059 252 V CB -0.210 31.630 31.823 0.027 0.000 1.232 252 V HN 0.805 nan 8.190 nan 0.000 0.469 253 I N 2.977 123.542 120.570 -0.008 0.000 2.668 253 I HA 0.171 4.341 4.170 0.000 0.000 0.285 253 I C 1.199 177.315 176.117 -0.001 0.000 1.168 253 I CA 0.361 61.655 61.300 -0.011 0.000 1.424 253 I CB 0.708 38.693 38.000 -0.026 0.000 1.377 253 I HN 0.524 nan 8.210 nan 0.000 0.560 254 A N 7.430 130.246 122.820 -0.006 0.000 2.454 254 A HA 0.242 4.562 4.320 0.000 0.000 0.260 254 A C -0.247 177.331 177.584 -0.010 0.000 1.106 254 A CA -0.484 51.546 52.037 -0.012 0.000 0.780 254 A CB 0.210 19.194 19.000 -0.027 0.000 1.044 254 A HN 0.620 nan 8.150 nan 0.000 0.498 255 L N 3.552 124.771 121.223 -0.007 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 -0.024 0.000 1.187 255 L CA 0.723 55.556 54.840 -0.012 0.000 0.895 255 L CB 0.080 42.133 42.059 -0.011 0.000 1.147 255 L HN 0.790 nan 8.230 nan 0.000 0.483 256 G N 3.943 112.740 108.800 -0.006 0.000 2.178 256 G HA2 0.065 4.025 3.960 0.000 0.000 0.244 256 G HA3 0.065 4.025 3.960 0.000 0.000 0.244 256 G C -0.014 174.899 174.900 0.021 0.000 1.213 256 G CA -0.311 44.797 45.100 0.014 0.000 0.912 256 G HN 0.766 nan 8.290 nan 0.000 0.474 257 S N 2.417 118.161 115.700 0.073 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 0.386 0.000 1.113 257 S CA -0.435 57.893 58.200 0.213 0.000 1.064 257 S CB 0.878 64.294 63.200 0.360 0.000 0.990 257 S HN 0.727 nan 8.310 nan 0.000 0.502 258 Q N 3.131 123.196 119.800 0.441 0.000 2.506 258 Q HA 0.302 4.642 4.340 0.000 0.000 0.242 258 Q C -0.076 176.090 176.000 0.277 0.000 1.060 258 Q CA -0.641 55.330 55.803 0.281 0.000 0.826 258 Q CB 0.541 29.377 28.738 0.163 0.000 1.169 258 Q HN 0.379 nan 8.270 nan 0.000 0.521 259 E N 2.257 122.496 120.200 0.065 0.000 2.492 259 E HA -0.123 4.227 4.350 0.000 0.000 0.204 259 E C 1.412 178.027 176.600 0.025 0.000 1.073 259 E CA 1.078 57.403 56.400 -0.125 0.000 0.887 259 E CB -0.180 29.424 29.700 -0.161 0.000 0.813 259 E HN 0.853 nan 8.360 nan 0.000 0.562 260 G N 1.481 110.322 108.800 0.069 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 1.755 176.735 174.900 0.133 0.000 1.158 260 G CA 1.048 46.196 45.100 0.080 0.000 0.771 260 G HN 0.411 nan 8.290 nan 0.000 0.545 261 A N 0.472 123.385 122.820 0.156 0.000 1.927 261 A HA -0.066 4.254 4.320 0.000 0.000 0.220 261 A C 2.419 180.128 177.584 0.209 0.000 1.185 261 A CA 1.661 53.803 52.037 0.174 0.000 0.639 261 A CB -0.382 18.734 19.000 0.194 0.000 0.820 261 A HN 0.396 nan 8.150 nan 0.000 0.451 262 L N -2.639 118.694 121.223 0.183 0.000 2.004 262 L HA -0.086 4.254 4.340 0.000 0.000 0.205 262 L C 2.650 179.576 176.870 0.092 0.000 1.089 262 L CA 1.230 56.181 54.840 0.185 0.000 0.756 262 L CB -1.025 41.089 42.059 0.092 0.000 0.900 262 L HN 0.552 nan 8.230 nan 0.000 0.440 263 H N 0.710 119.757 119.070 -0.038 0.000 2.297 263 H HA -0.269 4.287 4.556 0.000 0.000 0.289 263 H C 2.233 177.510 175.328 -0.085 0.000 1.105 263 H CA 2.332 58.328 56.048 -0.086 0.000 1.219 263 H CB 0.009 29.741 29.762 -0.050 0.000 1.351 263 H HN 0.319 nan 8.280 nan 0.000 0.481 264 Q N 0.175 120.079 119.800 0.174 0.000 2.197 264 Q HA -0.115 4.225 4.340 0.000 0.000 0.211 264 Q C 1.702 177.689 176.000 -0.023 0.000 0.993 264 Q CA 1.420 57.288 55.803 0.108 0.000 0.883 264 Q CB -0.645 28.163 28.738 0.118 0.000 0.916 264 Q HN 0.560 nan 8.270 nan 0.000 0.418 265 A N 0.194 122.973 122.820 -0.069 0.000 2.929 265 A HA 0.197 4.518 4.320 0.000 0.000 0.279 265 A C 1.386 178.683 177.584 -0.479 0.000 1.418 265 A CA -0.206 51.673 52.037 -0.264 0.000 1.035 265 A CB -0.366 18.451 19.000 -0.305 0.000 1.047 265 A HN 0.215 nan 8.150 nan 0.000 0.609 266 L N 0.281 121.248 121.223 -0.428 0.000 1.971 266 L HA 0.058 4.398 4.340 0.000 0.000 0.208 266 L C 2.670 179.284 176.870 -0.427 0.000 1.083 266 L CA 2.423 56.918 54.840 -0.575 0.000 0.753 266 L CB -0.914 40.780 42.059 -0.608 0.000 0.893 266 L HN 0.403 nan 8.230 nan 0.000 0.436 267 A N -0.275 122.381 122.820 -0.274 0.000 1.940 267 A HA -0.270 4.050 4.320 0.000 0.000 0.221 267 A C 2.305 179.783 177.584 -0.178 0.000 1.190 267 A CA 2.244 54.178 52.037 -0.172 0.000 0.647 267 A CB -1.889 17.041 19.000 -0.116 0.000 0.821 267 A HN 0.645 nan 8.150 nan 0.000 0.457 268 G N -0.298 108.365 108.800 -0.228 0.000 2.631 268 G HA2 0.055 4.016 3.960 0.000 0.000 0.219 268 G HA3 0.055 4.016 3.960 0.000 0.000 0.219 268 G C 0.925 175.691 174.900 -0.222 0.000 1.214 268 G CA 1.440 46.410 45.100 -0.216 0.000 0.785 268 G HN 1.267 nan 8.290 nan 0.000 0.596 269 A N 0.342 122.978 122.820 -0.306 0.000 2.363 269 A HA 0.549 4.869 4.320 0.000 0.000 0.270 269 A C 0.274 177.806 177.584 -0.086 0.000 1.121 269 A CA -0.583 51.313 52.037 -0.234 0.000 0.800 269 A CB 0.379 19.226 19.000 -0.254 0.000 1.052 269 A HN 0.231 nan 8.150 nan 0.000 0.493 270 I N 3.997 124.516 120.570 -0.085 0.000 2.588 270 I HA 0.184 4.354 4.170 0.000 0.000 0.283 270 I C -1.858 174.310 176.117 0.086 0.000 1.119 270 I CA -1.844 59.440 61.300 -0.027 0.000 1.419 270 I CB 0.424 38.352 38.000 -0.121 0.000 1.394 270 I HN 0.455 nan 8.210 nan 0.000 0.562 271 P HA 0.387 nan 4.420 nan 0.000 0.282 271 P C -0.995 176.158 177.300 -0.245 0.000 1.249 271 P CA -0.257 62.704 63.100 -0.231 0.000 0.806 271 P CB 1.893 33.465 31.700 -0.215 0.000 0.984 272 V N 1.165 120.879 119.914 -0.334 0.000 2.891 272 V HA 0.236 4.356 4.120 0.000 0.000 0.304 272 V C -0.009 175.998 176.094 -0.146 0.000 1.171 272 V CA -0.844 61.347 62.300 -0.180 0.000 0.943 272 V CB 1.953 33.711 31.823 -0.108 0.000 1.037 272 V HN 0.589 nan 8.190 nan 0.000 0.427 273 E N 2.976 123.127 120.200 -0.082 0.000 2.344 273 E HA 0.418 4.769 4.350 0.000 0.000 0.270 273 E C -1.592 175.048 176.600 0.067 0.000 1.021 273 E CA -0.196 56.184 56.400 -0.035 0.000 0.887 273 E CB 0.784 30.456 29.700 -0.046 0.000 0.997 273 E HN 0.546 nan 8.360 nan 0.000 0.429 274 F N 4.150 124.041 119.950 -0.098 0.000 2.585 274 F HA 0.320 4.847 4.527 0.000 0.000 0.319 274 F C -1.003 174.765 175.800 -0.054 0.000 1.165 274 F CA -0.607 57.349 58.000 -0.073 0.000 0.949 274 F CB 1.286 40.243 39.000 -0.071 0.000 1.218 274 F HN 0.396 nan 8.300 nan 0.000 0.453 275 S N 3.542 118.843 115.700 -0.665 0.000 2.578 275 S HA 0.295 4.765 4.470 0.000 0.000 0.283 275 S C 1.107 175.108 174.600 -0.999 0.000 1.195 275 S CA 0.053 57.904 58.200 -0.580 0.000 1.050 275 S CB 1.572 64.576 63.200 -0.326 0.000 1.012 275 S HN 1.009 nan 8.310 nan 0.000 0.511 276 S N 2.230 117.583 115.700 -0.578 0.000 2.509 276 S HA -0.283 4.187 4.470 0.000 0.000 0.285 276 S C 1.155 175.497 174.600 -0.430 0.000 1.185 276 S CA 2.354 60.315 58.200 -0.398 0.000 1.152 276 S CB -0.781 62.322 63.200 -0.162 0.000 1.088 276 S HN 0.865 nan 8.310 nan 0.000 0.446 277 N N -0.149 118.319 118.700 -0.388 0.000 2.171 277 N HA 0.181 4.921 4.740 0.000 0.000 0.212 277 N C -0.706 174.688 175.510 -0.194 0.000 1.184 277 N CA 0.220 53.149 53.050 -0.201 0.000 0.888 277 N CB 1.313 39.739 38.487 -0.102 0.000 1.038 277 N HN 0.370 nan 8.380 nan 0.000 0.517 278 T N 0.145 114.477 114.554 -0.370 0.000 2.900 278 T HA 0.500 4.850 4.350 0.000 0.000 0.295 278 T C -0.296 174.356 174.700 -0.080 0.000 1.044 278 T CA -0.503 61.488 62.100 -0.182 0.000 0.995 278 T CB 3.007 71.778 68.868 -0.161 0.000 1.072 278 T HN -0.319 nan 8.240 nan 0.000 0.473 279 V N 2.811 122.760 119.914 0.058 0.000 2.385 279 V HA 0.314 4.435 4.120 0.000 0.000 0.277 279 V C -0.127 175.982 176.094 0.025 0.000 1.012 279 V CA -0.978 61.401 62.300 0.132 0.000 0.832 279 V CB 1.104 33.033 31.823 0.176 0.000 1.028 279 V HN 0.744 nan 8.190 nan 0.000 0.436 280 K N 5.097 125.497 120.400 -0.001 0.000 2.378 280 K HA 0.415 4.735 4.320 0.000 0.000 0.288 280 K C -0.521 176.063 176.600 -0.027 0.000 1.057 280 K CA -0.060 56.210 56.287 -0.028 0.000 0.971 280 K CB 0.663 33.141 32.500 -0.037 0.000 0.975 280 K HN 0.535 nan 8.250 nan 0.000 0.475 281 L N 2.701 123.904 121.223 -0.033 0.000 2.305 281 L HA 0.071 4.411 4.340 0.000 0.000 0.281 281 L C 1.679 178.530 176.870 -0.031 0.000 1.085 281 L CA -0.184 54.636 54.840 -0.033 0.000 0.813 281 L CB 1.257 43.297 42.059 -0.033 0.000 1.157 281 L HN 0.738 nan 8.230 nan 0.000 0.436 282 T N 0.372 114.900 114.554 -0.043 0.000 2.983 282 T HA 0.040 4.390 4.350 0.000 0.000 0.250 282 T C 0.892 175.556 174.700 -0.060 0.000 1.037 282 T CA 0.332 62.405 62.100 -0.045 0.000 1.142 282 T CB 0.269 69.107 68.868 -0.049 0.000 0.876 282 T HN 0.497 nan 8.240 nan 0.000 0.455 283 S N 0.817 116.471 115.700 -0.077 0.000 2.513 283 S HA 0.669 5.139 4.470 0.000 0.000 0.276 283 S C 0.125 174.633 174.600 -0.154 0.000 1.254 283 S CA -0.183 57.944 58.200 -0.123 0.000 1.053 283 S CB 1.042 64.180 63.200 -0.103 0.000 0.958 283 S HN 0.871 nan 8.310 nan 0.000 0.491 284 G N 2.523 111.124 108.800 -0.333 0.000 2.358 284 G HA2 0.420 4.380 3.960 0.000 0.000 0.301 284 G HA3 0.420 4.380 3.960 0.000 0.000 0.301 284 G C -1.994 172.573 174.900 -0.555 0.000 1.539 284 G CA -0.827 44.081 45.100 -0.319 0.000 0.893 284 G HN 0.612 nan 8.290 nan 0.000 0.636 285 H N -1.038 118.026 119.070 -0.010 0.000 2.943 285 H HA 0.837 5.393 4.556 0.000 0.000 0.323 285 H C -1.301 173.920 175.328 -0.177 0.000 1.296 285 H CA -0.748 55.255 56.048 -0.074 0.000 1.155 285 H CB 2.119 31.855 29.762 -0.042 0.000 1.882 285 H HN 0.845 nan 8.280 nan 0.000 0.553 286 L N 1.295 122.494 121.223 -0.040 0.000 2.580 286 L HA 0.291 4.631 4.340 0.000 0.000 0.266 286 L C -1.171 175.655 176.870 -0.072 0.000 0.955 286 L CA -0.577 54.164 54.840 -0.165 0.000 0.886 286 L CB 1.463 43.293 42.059 -0.382 0.000 1.263 286 L HN 0.317 nan 8.230 nan 0.000 0.406 287 K N 4.313 124.687 120.400 -0.042 0.000 2.285 287 K HA 0.534 4.854 4.320 0.000 0.000 0.286 287 K C -1.251 175.348 176.600 -0.002 0.000 1.072 287 K CA -0.076 56.203 56.287 -0.013 0.000 0.913 287 K CB 0.292 32.792 32.500 -0.000 0.000 1.067 287 K HN 0.818 nan 8.250 nan 0.000 0.479 288 c N 3.026 121.636 118.600 0.016 0.000 2.771 288 c HA 0.607 5.177 4.570 0.000 0.000 0.333 288 c C -0.049 174.078 174.090 0.062 0.000 1.267 288 c CA -1.036 55.316 56.329 0.039 0.000 1.721 288 c CB 1.489 44.031 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 0.070 0.000 2.467 289 R HA 0.517 4.857 4.340 0.000 0.000 0.299 289 R C -1.573 174.799 176.300 0.120 0.000 1.120 289 R CA -0.198 55.966 56.100 0.106 0.000 0.940 289 R CB 0.707 31.027 30.300 0.034 0.000 1.161 289 R HN 0.627 nan 8.270 nan 0.000 0.506 290 V N 5.624 125.628 119.914 0.150 0.000 2.054 290 V HA 0.079 4.199 4.120 0.000 0.000 0.243 290 V C 0.360 176.551 176.094 0.160 0.000 1.480 290 V CA -0.077 62.301 62.300 0.131 0.000 1.440 290 V CB -0.530 31.356 31.823 0.106 0.000 1.489 290 V HN 0.626 nan 8.190 nan 0.000 0.502 291 K N 5.073 125.561 120.400 0.147 0.000 2.451 291 K HA 0.295 4.615 4.320 0.000 0.000 0.280 291 K C 0.431 177.096 176.600 0.109 0.000 1.020 291 K CA 0.343 56.733 56.287 0.170 0.000 1.008 291 K CB 0.350 32.896 32.500 0.077 0.000 0.917 291 K HN 0.738 nan 8.250 nan 0.000 0.478 292 M N 0.723 120.394 119.600 0.118 0.000 4.590 292 M HA 0.181 4.661 4.480 0.000 0.000 0.545 292 M C -0.017 176.315 176.300 0.054 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 0.571 57.001 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 -0.008 176.604 176.600 0.021 0.000 1.025 294 K CA -0.231 56.063 56.287 0.013 0.000 1.104 294 K CB 0.340 32.838 32.500 -0.003 0.000 0.855 294 K HN 0.099 nan 8.250 nan 0.000 0.531 295 L N 2.736 123.974 121.223 0.025 0.000 2.290 295 L HA 0.151 4.491 4.340 0.000 0.000 0.284 295 L C -0.404 176.488 176.870 0.035 0.000 1.078 295 L CA 0.165 55.024 54.840 0.032 0.000 0.815 295 L CB 0.630 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 4.077 123.916 119.800 0.066 0.000 2.421 296 Q HA 0.549 4.889 4.340 0.000 0.000 0.280 296 Q C -1.040 175.029 176.000 0.114 0.000 1.085 296 Q CA -1.018 54.823 55.803 0.063 0.000 0.807 296 Q CB 1.797 30.562 28.738 0.045 0.000 1.405 296 Q HN 0.548 nan 8.270 nan 0.000 0.419 297 L N 1.062 122.326 121.223 0.068 0.000 2.468 297 L HA 0.372 4.712 4.340 0.000 0.000 0.253 297 L C 0.137 177.063 176.870 0.093 0.000 1.237 297 L CA 0.048 54.939 54.840 0.086 0.000 0.823 297 L CB 0.439 42.504 42.059 0.009 0.000 1.124 297 L HN 0.740 nan 8.230 nan 0.000 0.504 298 K N -1.089 119.353 120.400 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 -0.146 56.101 56.287 -0.066 0.000 0.890 298 K CB 1.852 34.384 32.500 0.054 0.000 1.475 298 K HN 0.643 nan 8.250 nan 0.000 0.441 299 G N 1.368 109.770 108.800 -0.662 0.000 2.395 299 G HA2 -0.268 3.692 3.960 0.000 0.000 0.300 299 G HA3 -0.268 3.692 3.960 0.000 0.000 0.300 299 G C 0.415 174.629 174.900 -1.143 0.000 0.998 299 G CA 1.166 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 -4.614 109.554 114.554 -0.645 0.000 3.044 300 T HA 0.256 4.606 4.350 0.000 0.000 0.250 300 T C 1.725 176.275 174.700 -0.250 0.000 1.081 300 T CA 1.339 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 1.205 115.596 114.554 -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 -0.458 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 0.044 120.283 120.300 -0.102 0.000 2.374 302 Y HA 0.580 5.130 4.550 0.000 0.000 0.322 302 Y C 1.417 177.288 175.900 -0.050 0.000 1.275 302 Y CA -1.629 56.422 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 0.136 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 -0.880 174.077 174.900 0.094 0.000 1.190 303 G CA -0.611 44.542 45.100 0.088 0.000 0.933 303 G HN 0.393 nan 8.290 nan 0.000 0.503 304 V N -0.167 119.794 119.914 0.079 0.000 2.715 304 V HA 0.090 4.210 4.120 0.000 0.000 0.299 304 V C 0.659 176.818 176.094 0.108 0.000 1.054 304 V CA -0.704 61.649 62.300 0.089 0.000 1.077 304 V CB 0.917 32.787 31.823 0.078 0.000 0.972 304 V HN 0.785 nan 8.190 nan 0.000 0.484 305 c N 4.111 122.786 118.600 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 0.004 0.000 2.541 305 c HN 0.916 nan 8.230 nan 0.000 0.603 306 S N 3.174 119.010 115.700 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 0.374 63.627 63.200 0.088 0.000 1.119 306 S HN 0.791 nan 8.310 nan 0.000 0.458 307 K N 1.037 121.478 120.400 0.068 0.000 2.685 307 K HA 0.656 4.976 4.320 0.000 0.000 0.290 307 K C -1.072 175.428 176.600 -0.167 0.000 1.018 307 K CA -0.443 55.746 56.287 -0.164 0.000 0.860 307 K CB 0.766 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 1.267 123.955 122.820 -0.221 0.000 2.507 308 A HA 0.481 4.801 4.320 0.000 0.000 0.235 308 A C -0.958 176.520 177.584 -0.176 0.000 1.070 308 A CA 0.616 52.576 52.037 -0.127 0.000 0.768 308 A CB -0.257 18.681 19.000 -0.103 0.000 1.011 308 A HN 0.366 nan 8.150 nan 0.000 0.502 309 F N 0.693 120.659 119.950 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 2.373 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 -1.299 175.309 176.600 0.014 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 3.435 123.475 119.950 0.149 0.000 2.450 311 F HA 0.233 4.760 4.527 0.000 0.000 0.339 311 F C 0.993 176.854 175.800 0.102 0.000 1.146 311 F CA -0.236 57.833 58.000 0.114 0.000 1.267 311 F CB 0.518 39.598 39.000 0.134 0.000 1.178 311 F HN 0.347 nan 8.300 nan 0.000 0.585 312 L N 2.141 123.536 121.223 0.285 0.000 2.965 312 L HA 0.464 4.804 4.340 0.000 0.000 0.254 312 L C 0.344 177.299 176.870 0.143 0.000 1.220 312 L CA -0.136 54.810 54.840 0.178 0.000 1.023 312 L CB -0.451 41.685 42.059 0.129 0.000 1.355 312 L HN 0.836 nan 8.230 nan 0.000 0.545 313 G N -0.962 107.935 108.800 0.161 0.000 2.312 313 G HA2 -0.062 3.898 3.960 0.000 0.000 0.347 313 G HA3 -0.062 3.898 3.960 0.000 0.000 0.347 313 G C -0.596 174.326 174.900 0.037 0.000 1.564 313 G CA -1.022 44.137 45.100 0.098 0.000 0.981 313 G HN -0.207 nan 8.290 nan 0.000 0.678 314 T N 3.397 117.988 114.554 0.061 0.000 2.866 314 T HA 0.333 4.683 4.350 0.000 0.000 0.293 314 T C -1.611 173.054 174.700 -0.057 0.000 1.005 314 T CA 0.459 62.591 62.100 0.053 0.000 1.162 314 T CB 0.408 69.368 68.868 0.153 0.000 0.968 314 T HN 0.445 nan 8.240 nan 0.000 0.530 315 P HA 0.311 nan 4.420 nan 0.000 0.267 315 P C -0.982 176.234 177.300 -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 1.101 123.813 122.820 -0.180 0.000 2.356 316 A HA 0.480 4.800 4.320 0.000 0.000 0.323 316 A C -0.712 176.822 177.584 -0.084 0.000 1.119 316 A CA -0.431 51.582 52.037 -0.039 0.000 0.790 316 A CB 0.720 19.700 19.000 -0.034 0.000 1.273 316 A HN 0.481 nan 8.150 nan 0.000 0.452 317 D N 0.797 121.242 120.400 0.074 0.000 2.295 317 D HA 0.316 4.956 4.640 0.000 0.000 0.248 317 D C 1.451 177.731 176.300 -0.033 0.000 1.154 317 D CA 0.591 54.624 54.000 0.056 0.000 0.857 317 D CB 1.075 41.978 40.800 0.173 0.000 1.117 317 D HN 0.499 nan 8.370 nan 0.000 0.468 318 T N 1.055 115.566 114.554 -0.072 0.000 3.085 318 T HA 0.157 4.507 4.350 0.000 0.000 0.263 318 T C 1.617 176.168 174.700 -0.247 0.000 1.127 318 T CA 0.453 62.507 62.100 -0.077 0.000 1.103 318 T CB -0.269 68.628 68.868 0.047 0.000 0.921 318 T HN 0.734 nan 8.240 nan 0.000 0.510 319 G N 1.093 109.765 108.800 -0.213 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 0.409 175.069 174.900 -0.400 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 -0.650 118.426 119.070 0.010 0.000 2.785 320 H HA 0.390 4.946 4.556 0.000 0.000 0.268 320 H C 1.904 177.161 175.328 -0.119 0.000 1.153 320 H CA 0.355 56.416 56.048 0.021 0.000 1.111 320 H CB 0.585 30.464 29.762 0.196 0.000 1.633 320 H HN 1.328 nan 8.280 nan 0.000 0.576 321 G N 1.829 110.583 108.800 -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 0.515 175.252 174.900 -0.272 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 -2.733 111.684 114.554 -0.228 0.000 2.901 322 T HA 0.882 5.232 4.350 0.000 0.000 0.293 322 T C -0.137 174.401 174.700 -0.270 0.000 1.084 322 T CA -0.228 61.702 62.100 -0.283 0.000 1.008 322 T CB 2.763 71.459 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 5.092 4.120 0.000 0.000 0.314 323 V C -0.866 175.019 176.094 -0.347 0.000 1.117 323 V CA -0.993 61.026 62.300 -0.468 0.000 1.014 323 V CB 1.546 32.782 31.823 -0.978 0.000 1.057 323 V HN 0.953 nan 8.190 nan 0.000 0.438 324 V N 3.042 122.776 119.914 -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 -0.435 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 0.758 5.098 4.340 0.000 0.000 0.265 325 L C -1.056 175.787 176.870 -0.044 0.000 1.011 325 L CA -0.647 54.127 54.840 -0.110 0.000 0.913 325 L CB 2.010 43.986 42.059 -0.139 0.000 1.490 325 L HN 0.747 nan 8.230 nan 0.000 0.410 326 E N 0.983 121.192 120.200 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 55.690 56.400 0.039 0.000 0.759 326 E CB 1.666 31.389 29.700 0.038 0.000 1.164 326 E HN 0.657 nan 8.360 nan 0.000 0.414 327 L N 2.699 123.967 121.223 0.075 0.000 2.416 327 L HA 0.480 4.820 4.340 0.000 0.000 0.263 327 L C -0.370 176.617 176.870 0.196 0.000 1.065 327 L CA -0.283 54.624 54.840 0.112 0.000 0.798 327 L CB 1.344 43.379 42.059 -0.040 0.000 1.267 327 L HN 0.627 nan 8.230 nan 0.000 0.467 328 Q N -0.152 119.826 119.800 0.297 0.000 2.331 328 Q HA 0.360 4.700 4.340 0.000 0.000 0.272 328 Q C -1.985 174.241 176.000 0.377 0.000 1.062 328 Q CA -0.509 55.457 55.803 0.272 0.000 0.806 328 Q CB 1.577 30.413 28.738 0.164 0.000 1.312 328 Q HN 0.406 nan 8.270 nan 0.000 0.431 329 Y N 2.917 123.259 120.300 0.070 0.000 2.342 329 Y HA 0.260 4.810 4.550 0.000 0.000 0.338 329 Y C 0.945 176.711 175.900 -0.223 0.000 0.965 329 Y CA -0.214 57.719 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 0.973 115.225 114.554 -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 -0.671 0.000 1.054 330 T CA 0.600 62.437 62.100 -0.439 0.000 1.135 330 T CB -0.816 67.845 68.868 -0.344 0.000 0.869 330 T HN 0.839 nan 8.240 nan 0.000 0.466 331 G N 1.526 109.421 108.800 -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 -1.403 0.000 0.871 331 G HN 0.561 nan 8.290 nan 0.000 0.490 332 T N -0.846 113.553 114.554 -0.257 0.000 3.040 332 T HA 0.056 4.406 4.350 0.000 0.000 0.252 332 T C 0.826 175.512 174.700 -0.022 0.000 1.064 332 T CA 0.515 62.551 62.100 -0.106 0.000 1.110 332 T CB -0.120 68.693 68.868 -0.092 0.000 0.921 332 T HN 0.632 nan 8.240 nan 0.000 0.480 333 D N 2.107 122.512 120.400 0.008 0.000 2.362 333 D HA 0.377 5.017 4.640 0.000 0.000 0.238 333 D C 1.031 177.388 176.300 0.095 0.000 1.212 333 D CA -0.146 53.886 54.000 0.054 0.000 0.902 333 D CB 0.034 40.879 40.800 0.074 0.000 1.180 333 D HN 0.301 nan 8.370 nan 0.000 0.445 334 G N -0.906 107.918 108.800 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 -2.104 172.817 174.900 0.035 0.000 1.488 334 G CA -0.997 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 -0.008 177.321 177.300 0.049 0.000 1.186 335 P CA 0.075 63.221 63.100 0.077 0.000 0.868 335 P CB -0.459 31.265 31.700 0.041 0.000 0.856 336 c N 2.597 121.303 118.600 0.176 0.000 2.848 336 c HA 0.583 5.153 4.570 0.000 0.000 0.317 336 c C 0.139 174.365 174.090 0.226 0.000 1.260 336 c CA -1.416 55.012 56.329 0.166 0.000 1.656 336 c CB 1.443 44.007 42.510 0.091 0.000 2.174 336 c HN 0.356 nan 8.230 nan 0.000 0.479 337 K N 1.175 121.682 120.400 0.178 0.000 2.270 337 K HA 0.477 4.797 4.320 0.000 0.000 0.276 337 K C -0.669 176.015 176.600 0.139 0.000 1.023 337 K CA -0.286 56.106 56.287 0.175 0.000 0.955 337 K CB 0.953 33.509 32.500 0.093 0.000 0.975 337 K HN 0.533 nan 8.250 nan 0.000 0.471 338 V N 5.449 125.434 119.914 0.118 0.000 2.408 338 V HA 0.097 4.217 4.120 0.000 0.000 0.267 338 V C -1.659 174.423 176.094 -0.019 0.000 1.047 338 V CA -1.399 60.906 62.300 0.008 0.000 0.937 338 V CB 0.791 32.513 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 0.355 32.106 31.700 0.085 0.000 1.977 340 I N 1.253 121.780 120.570 -0.072 0.000 2.474 340 I HA 0.458 4.628 4.170 0.000 0.000 0.294 340 I C -0.557 175.541 176.117 -0.031 0.000 1.005 340 I CA -0.415 60.842 61.300 -0.073 0.000 1.113 340 I CB 1.946 39.867 38.000 -0.131 0.000 1.289 340 I HN 0.143 nan 8.210 nan 0.000 0.436 341 S N 3.791 119.488 115.700 -0.004 0.000 2.705 341 S HA 0.504 4.974 4.470 0.000 0.000 0.280 341 S C -0.916 173.699 174.600 0.025 0.000 1.174 341 S CA -0.808 57.395 58.200 0.004 0.000 0.823 341 S CB 1.601 64.809 63.200 0.014 0.000 1.162 341 S HN 0.583 nan 8.310 nan 0.000 0.487 342 S N 0.426 116.138 115.700 0.020 0.000 2.530 342 S HA 0.660 5.130 4.470 0.000 0.000 0.322 342 S C -1.062 173.578 174.600 0.068 0.000 1.085 342 S CA -0.495 57.728 58.200 0.039 0.000 1.096 342 S CB 0.302 63.496 63.200 -0.011 0.000 0.988 342 S HN 0.659 nan 8.310 nan 0.000 0.466 343 V N 5.106 125.094 119.914 0.122 0.000 2.483 343 V HA 0.551 4.671 4.120 0.000 0.000 0.295 343 V C 1.291 177.498 176.094 0.188 0.000 1.035 343 V CA -0.231 62.149 62.300 0.134 0.000 0.896 343 V CB 1.404 33.303 31.823 0.127 0.000 0.986 343 V HN 1.036 nan 8.190 nan 0.000 0.447 344 A N 3.525 126.435 122.820 0.149 0.000 2.015 344 A HA 0.140 4.461 4.320 0.000 0.000 0.219 344 A C 0.972 178.700 177.584 0.241 0.000 1.163 344 A CA 1.050 53.184 52.037 0.162 0.000 0.646 344 A CB -0.000 19.067 19.000 0.112 0.000 0.806 344 A HN 0.712 nan 8.150 nan 0.000 0.448 345 S N -1.724 114.116 115.700 0.234 0.000 2.535 345 S HA 0.481 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 1.099 64.391 63.200 0.153 0.000 1.110 345 S HN 0.199 nan 8.310 nan 0.000 0.463 346 L N 4.419 125.568 121.223 -0.123 0.000 2.605 346 L HA 0.024 4.364 4.340 0.000 0.000 0.296 346 L C 1.384 178.210 176.870 -0.074 0.000 1.255 346 L CA 1.098 55.801 54.840 -0.229 0.000 0.879 346 L CB -0.371 41.489 42.059 -0.332 0.000 1.124 346 L HN 0.953 nan 8.230 nan 0.000 0.507 347 N N 0.754 119.420 118.700 -0.057 0.000 2.707 347 N HA -0.239 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 0.196 120.607 120.400 0.018 0.000 2.348 348 D HA 0.424 5.064 4.640 0.000 0.000 0.249 348 D C 1.644 177.960 176.300 0.026 0.000 1.110 348 D CA -0.528 53.490 54.000 0.030 0.000 0.967 348 D CB 0.913 41.741 40.800 0.047 0.000 1.139 348 D HN 0.217 nan 8.370 nan 0.000 0.466 349 L N -0.293 120.945 121.223 0.025 0.000 2.221 349 L HA 0.084 4.424 4.340 0.000 0.000 0.202 349 L C 1.072 177.955 176.870 0.023 0.000 1.074 349 L CA 0.607 55.460 54.840 0.022 0.000 0.795 349 L CB -0.169 41.901 42.059 0.018 0.000 0.960 349 L HN 0.449 nan 8.230 nan 0.000 0.458 350 T N -1.472 113.097 114.554 0.025 0.000 2.799 350 T HA 0.474 4.824 4.350 0.000 0.000 0.286 350 T C -2.254 172.462 174.700 0.028 0.000 0.973 350 T CA -1.663 60.450 62.100 0.023 0.000 1.035 350 T CB 1.319 70.199 68.868 0.020 0.000 0.932 350 T HN -0.167 nan 8.240 nan 0.000 0.469 351 P HA 0.328 nan 4.420 nan 0.000 0.273 351 P C 0.178 177.492 177.300 0.023 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 -2.254 117.672 119.914 0.020 0.000 3.289 352 V HA 0.232 4.352 4.120 0.000 0.000 0.262 352 V C 0.596 176.690 176.094 -0.001 0.000 1.707 352 V CA 0.427 62.738 62.300 0.019 0.000 1.024 352 V CB 0.408 32.254 31.823 0.038 0.000 0.871 352 V HN 0.688 nan 8.190 nan 0.000 0.397 353 G N 0.990 109.782 108.800 -0.013 0.000 2.335 353 G HA2 0.548 4.508 3.960 0.000 0.000 0.314 353 G HA3 0.548 4.508 3.960 0.000 0.000 0.314 353 G C -0.522 174.343 174.900 -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 2.772 123.227 120.500 -0.075 0.000 2.390 354 R HA 0.324 4.664 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 -0.514 55.540 56.100 -0.076 0.000 1.014 354 R CB 0.493 30.745 30.300 -0.079 0.000 1.007 354 R HN 0.411 nan 8.270 nan 0.000 0.466 355 L N 5.018 126.195 121.223 -0.077 0.000 2.305 355 L HA 0.149 4.489 4.340 0.000 0.000 0.281 355 L C 1.359 178.180 176.870 -0.082 0.000 1.085 355 L CA -0.612 54.180 54.840 -0.080 0.000 0.813 355 L CB 1.670 43.697 42.059 -0.053 0.000 1.157 355 L HN 0.613 nan 8.230 nan 0.000 0.436 356 V N 1.176 121.035 119.914 -0.091 0.000 2.283 356 V HA -0.157 3.963 4.120 0.000 0.000 0.243 356 V C 1.353 177.396 176.094 -0.086 0.000 1.039 356 V CA 1.432 63.679 62.300 -0.088 0.000 1.016 356 V CB -0.373 31.424 31.823 -0.043 0.000 0.650 356 V HN 0.845 nan 8.190 nan 0.000 0.449 357 T N 2.538 117.083 114.554 -0.015 0.000 4.578 357 T HA 0.199 4.549 4.350 0.000 0.000 0.236 357 T C 0.134 174.847 174.700 0.020 0.000 1.038 357 T CA 0.019 62.150 62.100 0.052 0.000 1.067 357 T CB -0.680 68.234 68.868 0.077 0.000 1.390 357 T HN 0.096 nan 8.240 nan 0.000 1.076 358 V N 3.048 122.961 119.914 -0.002 0.000 3.032 358 V HA -0.006 4.114 4.120 0.000 0.000 0.307 358 V C 1.252 177.378 176.094 0.053 0.000 1.097 358 V CA -0.326 61.977 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 0.878 nan 8.190 nan 0.000 0.494 359 N N 1.990 120.726 118.700 0.060 0.000 2.669 359 N HA -0.136 4.604 4.740 0.000 0.000 0.266 359 N C -2.508 173.152 175.510 0.251 0.000 1.024 359 N CA -0.157 52.963 53.050 0.116 0.000 0.766 359 N CB -0.635 37.907 38.487 0.091 0.000 0.898 359 N HN 0.490 nan 8.380 nan 0.000 0.548 360 P HA 0.371 nan 4.420 nan 0.000 0.274 360 P C -0.518 176.978 177.300 0.327 0.000 1.246 360 P CA -0.001 63.185 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 -2.814 117.154 119.950 0.031 0.000 2.714 361 F HA 0.310 4.837 4.527 0.000 0.000 0.313 361 F C -1.600 174.241 175.800 0.069 0.000 1.104 361 F CA -1.453 56.578 58.000 0.051 0.000 1.005 361 F CB 0.106 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 3.274 123.297 119.914 0.181 0.000 2.434 362 V HA 0.028 4.148 4.120 0.000 0.000 0.281 362 V C 1.345 177.546 176.094 0.178 0.000 1.005 362 V CA 1.035 63.395 62.300 0.099 0.000 1.089 362 V CB 0.346 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 4.754 120.487 115.700 0.055 0.000 2.359 363 S HA -0.077 4.393 4.470 0.000 0.000 0.224 363 S C 0.819 175.510 174.600 0.152 0.000 1.035 363 S CA 1.259 59.520 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 0.010 119.991 119.914 0.110 0.000 3.096 364 V HA 0.723 4.843 4.120 0.000 0.000 0.319 364 V C 1.062 177.211 176.094 0.092 0.000 1.082 364 V CA -0.154 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 -0.079 122.779 122.820 0.063 0.000 2.308 365 A HA 0.205 4.525 4.320 0.000 0.000 0.217 365 A C 1.030 178.645 177.584 0.052 0.000 1.216 365 A CA 0.141 52.210 52.037 0.053 0.000 0.864 365 A CB -0.208 18.803 19.000 0.019 0.000 0.902 365 A HN 0.729 nan 8.150 nan 0.000 0.499 366 T N 2.729 117.315 114.554 0.053 0.000 2.775 366 T HA 0.459 4.809 4.350 0.000 0.000 0.287 366 T C 0.816 175.548 174.700 0.052 0.000 0.909 366 T CA 0.338 62.463 62.100 0.041 0.000 1.081 366 T CB 0.135 69.026 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 0.220 52.259 52.037 0.003 0.000 0.793 367 A CB -0.539 18.426 19.000 -0.059 0.000 1.028 367 A HN 1.318 nan 8.150 nan 0.000 0.516 368 N N -2.947 115.759 118.700 0.010 0.000 2.725 368 N HA 0.012 4.753 4.740 0.000 0.000 0.251 368 N C -0.265 175.299 175.510 0.091 0.000 1.031 368 N CA 1.113 54.187 53.050 0.041 0.000 0.720 368 N CB -2.148 36.346 38.487 0.012 0.000 0.930 368 N HN 1.582 nan 8.380 nan 0.000 0.543 369 A N -0.219 122.687 122.820 0.143 0.000 2.302 369 A HA 0.616 4.936 4.320 0.000 0.000 0.285 369 A C 0.386 178.066 177.584 0.159 0.000 1.105 369 A CA -0.574 51.544 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 0.171 120.642 120.400 0.120 0.000 2.098 370 K HA 0.624 4.944 4.320 0.000 0.000 0.258 370 K C -1.359 175.298 176.600 0.096 0.000 0.973 370 K CA -0.529 55.829 56.287 0.118 0.000 0.898 370 K CB 1.925 34.478 32.500 0.088 0.000 1.057 370 K HN 0.347 nan 8.250 nan 0.000 0.447 371 V N 3.594 123.558 119.914 0.084 0.000 2.569 371 V HA 0.264 4.384 4.120 0.000 0.000 0.301 371 V C -0.731 175.367 176.094 0.007 0.000 1.044 371 V CA -0.912 61.406 62.300 0.030 0.000 0.874 371 V CB 1.688 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 6.257 127.484 121.223 0.007 0.000 2.350 372 L HA 0.713 5.053 4.340 0.000 0.000 0.275 372 L C -0.938 175.911 176.870 -0.034 0.000 1.099 372 L CA -0.019 54.810 54.840 -0.017 0.000 0.808 372 L CB 0.991 43.039 42.059 -0.018 0.000 1.149 372 L HN 0.599 nan 8.230 nan 0.000 0.442 373 I N 4.241 124.771 120.570 -0.066 0.000 2.644 373 I HA 0.322 4.492 4.170 0.000 0.000 0.291 373 I C -1.099 174.957 176.117 -0.100 0.000 1.180 373 I CA -0.479 60.780 61.300 -0.068 0.000 1.040 373 I CB 2.193 40.145 38.000 -0.081 0.000 1.255 373 I HN 0.631 nan 8.210 nan 0.000 0.422 374 E N 7.279 127.436 120.200 -0.072 0.000 2.187 374 E HA 0.705 5.055 4.350 0.000 0.000 0.268 374 E C -1.870 174.663 176.600 -0.112 0.000 0.896 374 E CA -0.693 55.649 56.400 -0.096 0.000 0.766 374 E CB 1.821 31.506 29.700 -0.024 0.000 1.142 374 E HN 0.467 nan 8.360 nan 0.000 0.408 375 L N 0.877 121.991 121.223 -0.183 0.000 2.465 375 L HA 0.527 4.867 4.340 0.000 0.000 0.257 375 L C -1.163 175.546 176.870 -0.268 0.000 0.988 375 L CA -0.964 53.757 54.840 -0.198 0.000 0.827 375 L CB 1.457 43.409 42.059 -0.179 0.000 1.397 375 L HN 0.490 nan 8.230 nan 0.000 0.410 376 E N 1.102 121.147 120.200 -0.260 0.000 2.109 376 E HA 0.642 4.992 4.350 0.000 0.000 0.278 376 E C -2.696 173.756 176.600 -0.248 0.000 0.954 376 E CA -1.728 54.495 56.400 -0.295 0.000 0.779 376 E CB 1.419 30.931 29.700 -0.312 0.000 1.093 376 E HN 0.564 nan 8.360 nan 0.000 0.401 377 P HA 0.298 nan 4.420 nan 0.000 0.280 377 P C -2.489 174.712 177.300 -0.166 0.000 1.272 377 P CA -2.038 60.948 63.100 -0.191 0.000 0.819 377 P CB 0.707 32.283 31.700 -0.207 0.000 1.122 378 P HA 0.157 nan 4.420 nan 0.000 0.274 378 P C -0.168 177.109 177.300 -0.039 0.000 1.256 378 P CA -0.103 62.987 63.100 -0.016 0.000 0.795 378 P CB 0.385 32.118 31.700 0.054 0.000 1.038 379 F N -0.013 119.917 119.950 -0.033 0.000 2.485 379 F HA 0.385 4.912 4.527 0.000 0.000 0.327 379 F C 1.926 177.692 175.800 -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 -0.057 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 -1.166 173.868 174.900 0.222 0.000 1.346 380 G CA -0.538 44.661 45.100 0.165 0.000 0.887 380 G HN 0.691 nan 8.290 nan 0.000 0.569 381 D N 0.532 121.149 120.400 0.360 0.000 2.362 381 D HA 0.560 5.200 4.640 0.000 0.000 0.242 381 D C 0.754 177.067 176.300 0.022 0.000 1.132 381 D CA 1.104 55.178 54.000 0.124 0.000 0.907 381 D CB 1.242 42.162 40.800 0.200 0.000 1.195 381 D HN 0.996 nan 8.370 nan 0.000 0.429 382 S N -0.235 115.386 115.700 -0.132 0.000 2.636 382 S HA 0.553 5.023 4.470 0.000 0.000 0.268 382 S C -1.671 172.845 174.600 -0.139 0.000 1.159 382 S CA -1.034 57.150 58.200 -0.027 0.000 0.815 382 S CB 0.733 63.956 63.200 0.039 0.000 1.130 382 S HN 0.418 nan 8.310 nan 0.000 0.471 383 Y N -0.042 120.325 120.300 0.113 0.000 2.425 383 Y HA 0.637 5.187 4.550 0.000 0.000 0.344 383 Y C -0.226 175.743 175.900 0.116 0.000 0.969 383 Y CA -0.868 57.321 58.100 0.148 0.000 1.052 383 Y CB 1.563 40.120 38.460 0.161 0.000 1.215 383 Y HN 0.599 nan 8.280 nan 0.000 0.451 384 I N 4.602 125.357 120.570 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 3.976 124.019 119.914 0.214 0.000 2.888 385 V HA 0.722 4.842 4.120 0.000 0.000 0.309 385 V C -1.060 175.080 176.094 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 0.401 nan 8.190 nan 0.000 0.426 386 V N 3.567 123.494 119.914 0.022 0.000 2.638 386 V HA 0.993 5.113 4.120 0.000 0.000 0.306 386 V C 0.807 176.934 176.094 0.055 0.000 1.052 386 V CA 0.455 62.725 62.300 -0.050 0.000 0.885 386 V CB 0.774 32.454 31.823 -0.238 0.000 0.999 386 V HN 2.164 nan 8.190 nan 0.000 0.424 387 G N 3.559 112.422 108.800 0.104 0.000 2.725 387 G HA2 0.001 3.961 3.960 0.000 0.000 0.220 387 G HA3 0.001 3.961 3.960 0.000 0.000 0.220 387 G C -0.858 174.095 174.900 0.089 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 -0.222 120.324 120.500 0.078 0.000 2.764 388 R HA 0.645 4.985 4.340 0.000 0.000 0.270 388 R C 1.065 177.390 176.300 0.042 0.000 1.014 388 R CA 1.101 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 2.833 nan 8.270 nan 0.000 0.466 389 G N 2.384 111.202 108.800 0.029 0.000 2.536 389 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 389 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 389 G C 0.189 175.101 174.900 0.021 0.000 1.152 389 G CA 0.521 45.634 45.100 0.022 0.000 0.970 389 G HN 0.644 nan 8.290 nan 0.000 0.549 390 E N 0.752 120.963 120.200 0.019 0.000 2.479 390 E HA 0.128 4.478 4.350 0.000 0.000 0.193 390 E C 2.209 178.822 176.600 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 0.029 0.000 2.226 391 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 391 Q C 0.847 176.877 176.000 0.050 0.000 0.945 391 Q CA 0.286 56.111 55.803 0.035 0.000 0.861 391 Q CB -0.033 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 1.749 121.583 119.800 0.056 0.000 2.348 392 Q HA -0.023 4.317 4.340 0.000 0.000 0.331 392 Q C -0.138 175.892 176.000 0.050 0.000 1.099 392 Q CA 0.244 56.082 55.803 0.058 0.000 1.021 392 Q CB 0.198 28.964 28.738 0.047 0.000 1.166 392 Q HN 0.311 nan 8.270 nan 0.000 0.393 393 I N 0.628 121.224 120.570 0.043 0.000 3.237 393 I HA 0.673 4.843 4.170 0.000 0.000 0.308 393 I C -0.929 175.285 176.117 0.163 0.000 1.093 393 I CA -1.188 60.149 61.300 0.062 0.000 1.001 393 I CB 2.273 40.232 38.000 -0.070 0.000 1.245 393 I HN 0.852 nan 8.210 nan 0.000 0.485 394 N N 0.340 119.263 118.700 0.372 0.000 2.961 394 N HA 0.338 5.078 4.740 0.000 0.000 0.245 394 N C -1.886 174.048 175.510 0.707 0.000 1.404 394 N CA -0.572 52.790 53.050 0.521 0.000 0.880 394 N CB 1.842 40.496 38.487 0.278 0.000 1.461 394 N HN 0.929 nan 8.380 nan 0.000 0.510 395 H N 0.058 119.397 119.070 0.447 0.000 3.026 395 H HA 0.221 4.777 4.556 0.000 0.000 0.352 395 H C -1.298 174.179 175.328 0.248 0.000 1.090 395 H CA -0.198 55.947 56.048 0.162 0.000 1.268 395 H CB 1.148 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 -0.932 174.543 175.328 0.246 0.000 1.181 396 H CA 0.074 56.079 56.048 -0.071 0.000 1.376 396 H CB 1.181 30.690 29.762 -0.422 0.000 1.488 396 H HN 0.637 nan 8.280 nan 0.000 0.583 397 W N 3.626 124.327 121.300 -0.998 0.000 3.363 397 W HA 0.241 4.901 4.660 0.000 0.000 0.306 397 W C -1.878 174.241 176.519 -0.666 0.000 1.253 397 W CA -0.461 56.507 57.345 -0.630 0.000 1.195 397 W CB 1.345 30.622 29.460 -0.304 0.000 1.366 397 W HN 0.831 nan 8.180 nan 0.000 0.551 398 H N 3.541 122.046 119.070 -0.942 0.000 3.013 398 H HA 0.357 4.913 4.556 0.000 0.000 0.326 398 H C -1.010 174.063 175.328 -0.425 0.000 0.973 398 H CA -0.297 55.451 56.048 -0.499 0.000 1.369 398 H CB 1.462 31.031 29.762 -0.323 0.000 1.598 398 H HN 0.304 nan 8.280 nan 0.000 0.518 399 K N 3.278 123.359 120.400 -0.532 0.000 2.090 399 K HA 0.575 4.895 4.320 0.000 0.000 0.250 399 K C -0.616 175.657 176.600 -0.545 0.000 1.004 399 K CA -0.399 55.650 56.287 -0.397 0.000 0.919 399 K CB 0.857 33.163 32.500 -0.324 0.000 1.045 399 K HN 0.641 nan 8.250 nan 0.000 0.471 400 S N 0.000 115.555 115.700 -0.242 0.000 2.498 400 S HA 0.000 4.470 4.470 0.000 0.000 0.327 400 S CA 0.000 58.187 58.200 -0.022 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