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 1trh_1_A DATA FIRST_RESID 1 DATA SEQUENCE APTATLANGD TITGLNAIIN EAFLGIPFAE PPVGNLRFKD PVPYSGSLDG DATA SEQUENCE QKFTSYGPSc MQQNPEGTYE ENLPKAALDL VMQSKVFEAV SPSSEDcLTI DATA SEQUENCE NVVRPPGTKA GANLPVMLWI FGGGFEVGGT STFPPAQMIT KSIAMGKPII DATA SEQUENCE HVSVNYRVSS WGFLAGDEIK AEGSANAGLK DQRLGMQWVA DNIAAFGGDP DATA SEQUENCE TKVTIFGESA GSMSVMCHIL WNDGDNTYKG KPLFRAGIMQ SGAMVPSDAV DATA SEQUENCE DGIYGNEIFD LLASNAGcGS ASDKLAcLRG VSSDTLEDAT NNTPGFLAYS DATA SEQUENCE SLRLSYLPRP DGVNITDDMY ALVREGKYAN IPVIIGDQND EGTFFGTSSL DATA SEQUENCE NVTTDAQARE YFKQSFVHAS DAEIDTLMTA YPGDITQGSP FDTGILNALT DATA SEQUENCE PQFKRISAVL GDLGFTLARR YFLNHYTGGT KYSFLSKQLS GLPVLGTFHS DATA SEQUENCE NDIVFQDYLL GSGSLIYNNA FIAFATDLDP NTAGLLVKWP EYTSSSQSGN DATA SEQUENCE NLMMINALGL YTGKDNFRTA GYDALFSNPP SFFV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 P HA 0.446 nan 4.420 nan 0.000 0.269 2 P C -0.022 177.424 177.300 0.243 0.000 1.209 2 P CA 0.457 63.627 63.100 0.115 0.000 0.776 2 P CB 0.839 32.594 31.700 0.092 0.000 0.876 3 T N -1.965 112.795 114.554 0.344 0.000 2.901 3 T HA 0.808 5.159 4.350 0.000 0.000 0.293 3 T C -0.981 173.838 174.700 0.198 0.000 1.084 3 T CA -0.886 61.413 62.100 0.331 0.000 1.008 3 T CB 1.917 70.879 68.868 0.156 0.000 1.170 3 T HN 0.660 nan 8.240 nan 0.000 0.509 4 A N 0.791 123.607 122.820 -0.007 0.000 2.566 4 A HA 0.700 5.020 4.320 0.000 0.000 0.297 4 A C -0.545 176.868 177.584 -0.285 0.000 1.059 4 A CA -0.894 50.917 52.037 -0.376 0.000 0.691 4 A CB 1.502 19.834 19.000 -1.113 0.000 1.282 4 A HN 0.866 nan 8.150 nan 0.000 0.401 5 T N 3.139 117.522 114.554 -0.286 0.000 2.772 5 T HA 0.512 4.862 4.350 0.000 0.000 0.288 5 T C 0.349 174.904 174.700 -0.243 0.000 0.994 5 T CA -0.207 61.785 62.100 -0.180 0.000 0.951 5 T CB 0.223 69.026 68.868 -0.108 0.000 0.933 5 T HN 0.490 nan 8.240 nan 0.000 0.447 6 L N 1.870 122.983 121.223 -0.185 0.000 2.474 6 L HA 0.234 4.574 4.340 0.000 0.000 0.259 6 L C 2.121 178.904 176.870 -0.145 0.000 1.232 6 L CA -0.564 54.165 54.840 -0.185 0.000 0.821 6 L CB 0.061 42.078 42.059 -0.070 0.000 1.108 6 L HN 0.747 nan 8.230 nan 0.000 0.495 7 A N 1.400 124.122 122.820 -0.163 0.000 2.032 7 A HA -0.201 4.120 4.320 0.000 0.000 0.221 7 A C 1.623 179.166 177.584 -0.069 0.000 1.165 7 A CA 2.016 53.980 52.037 -0.121 0.000 0.645 7 A CB -0.792 18.128 19.000 -0.134 0.000 0.807 7 A HN 0.939 nan 8.150 nan 0.000 0.453 8 N N -1.609 117.064 118.700 -0.044 0.000 2.336 8 N HA 0.255 4.995 4.740 0.000 0.000 0.189 8 N C 0.985 176.493 175.510 -0.002 0.000 1.113 8 N CA 1.166 54.210 53.050 -0.009 0.000 0.858 8 N CB -0.183 38.318 38.487 0.023 0.000 0.970 8 N HN 0.792 nan 8.380 nan 0.000 0.471 9 G N -0.338 108.451 108.800 -0.018 0.000 2.175 9 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 9 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 9 G C -0.829 174.077 174.900 0.011 0.000 0.982 9 G CA 0.069 45.164 45.100 -0.010 0.000 0.641 9 G HN 0.439 nan 8.290 nan 0.000 0.527 10 D N 1.527 121.948 120.400 0.035 0.000 2.351 10 D HA 0.462 5.102 4.640 0.000 0.000 0.251 10 D C 0.337 176.674 176.300 0.062 0.000 1.137 10 D CA 0.617 54.660 54.000 0.073 0.000 0.879 10 D CB 1.194 42.072 40.800 0.130 0.000 1.181 10 D HN 0.074 nan 8.370 nan 0.000 0.448 11 T N 2.784 117.382 114.554 0.073 0.000 2.744 11 T HA 0.500 4.851 4.350 0.000 0.000 0.291 11 T C 0.553 175.345 174.700 0.154 0.000 0.957 11 T CA -0.582 61.563 62.100 0.074 0.000 1.002 11 T CB 0.296 69.197 68.868 0.054 0.000 0.919 11 T HN 0.263 nan 8.240 nan 0.000 0.468 12 I N 0.106 120.801 120.570 0.208 0.000 2.693 12 I HA 0.761 4.931 4.170 0.000 0.000 0.303 12 I C -0.304 176.057 176.117 0.408 0.000 1.025 12 I CA -0.826 60.700 61.300 0.376 0.000 1.086 12 I CB 2.251 40.581 38.000 0.550 0.000 1.268 12 I HN 0.304 nan 8.210 nan 0.000 0.440 13 T N 2.920 117.705 114.554 0.385 0.000 2.888 13 T HA 0.730 5.080 4.350 0.000 0.000 0.284 13 T C 0.167 175.000 174.700 0.221 0.000 1.017 13 T CA -0.413 61.847 62.100 0.267 0.000 1.022 13 T CB 1.747 70.682 68.868 0.112 0.000 1.013 13 T HN 0.996 nan 8.240 nan 0.000 0.465 14 G N 0.714 109.438 108.800 -0.127 0.000 3.257 14 G HA2 0.695 4.655 3.960 0.000 0.000 0.205 14 G HA3 0.695 4.655 3.960 0.000 0.000 0.205 14 G C -1.710 172.971 174.900 -0.365 0.000 1.234 14 G CA -0.604 44.176 45.100 -0.534 0.000 0.918 14 G HN 0.656 nan 8.290 nan 0.000 0.602 15 L N 0.092 121.070 121.223 -0.407 0.000 2.365 15 L HA 0.650 4.990 4.340 0.000 0.000 0.273 15 L C -0.911 175.851 176.870 -0.180 0.000 1.000 15 L CA -0.926 53.782 54.840 -0.219 0.000 0.819 15 L CB 1.998 43.957 42.059 -0.167 0.000 1.284 15 L HN 0.427 nan 8.230 nan 0.000 0.418 16 N N 3.623 122.259 118.700 -0.106 0.000 2.462 16 N HA 0.457 5.197 4.740 0.000 0.000 0.242 16 N C -0.020 175.462 175.510 -0.046 0.000 1.010 16 N CA 0.278 53.291 53.050 -0.062 0.000 0.939 16 N CB 1.591 40.057 38.487 -0.036 0.000 1.127 16 N HN 0.741 nan 8.380 nan 0.000 0.509 17 A N 3.650 126.447 122.820 -0.038 0.000 2.460 17 A HA 0.309 4.629 4.320 0.000 0.000 0.258 17 A C 1.190 178.766 177.584 -0.013 0.000 1.300 17 A CA -0.204 51.818 52.037 -0.026 0.000 0.913 17 A CB -0.556 18.429 19.000 -0.026 0.000 1.031 17 A HN 0.731 nan 8.150 nan 0.000 0.512 18 I N -1.854 118.711 120.570 -0.008 0.000 4.519 18 I HA -0.419 3.751 4.170 0.000 0.000 0.056 18 I C 1.572 177.691 176.117 0.004 0.000 0.610 18 I CA 2.283 63.582 61.300 -0.001 0.000 0.951 18 I CB -0.902 37.097 38.000 -0.002 0.000 0.858 18 I HN 0.564 nan 8.210 nan 0.000 0.164 19 I N -0.062 120.509 120.570 0.002 0.000 3.578 19 I HA 0.199 4.369 4.170 0.000 0.000 0.295 19 I C 0.742 176.865 176.117 0.010 0.000 1.280 19 I CA 0.993 62.295 61.300 0.005 0.000 1.347 19 I CB -0.475 37.525 38.000 -0.001 0.000 1.051 19 I HN 0.662 nan 8.210 nan 0.000 0.460 20 N N 0.439 119.145 118.700 0.011 0.000 3.261 20 N HA 0.307 5.048 4.740 0.000 0.000 0.248 20 N C -1.554 173.967 175.510 0.019 0.000 1.498 20 N CA -0.797 52.268 53.050 0.025 0.000 0.884 20 N CB 1.431 39.931 38.487 0.022 0.000 1.428 20 N HN 0.083 nan 8.380 nan 0.000 0.517 21 E N -0.142 120.084 120.200 0.043 0.000 2.224 21 E HA 0.638 4.988 4.350 0.000 0.000 0.265 21 E C -1.295 175.307 176.600 0.004 0.000 0.878 21 E CA -0.870 55.534 56.400 0.007 0.000 0.759 21 E CB 2.305 32.049 29.700 0.073 0.000 1.164 21 E HN 0.658 nan 8.360 nan 0.000 0.414 22 A N 3.121 125.853 122.820 -0.146 0.000 2.331 22 A HA 0.682 5.002 4.320 0.000 0.000 0.320 22 A C -1.293 176.120 177.584 -0.285 0.000 1.138 22 A CA -0.563 51.407 52.037 -0.112 0.000 0.790 22 A CB 0.354 19.281 19.000 -0.121 0.000 1.206 22 A HN 0.542 nan 8.150 nan 0.000 0.470 23 F N 2.644 122.609 119.950 0.025 0.000 2.359 23 F HA 0.440 4.967 4.527 0.000 0.000 0.369 23 F C -0.265 175.513 175.800 -0.036 0.000 1.084 23 F CA -0.218 57.829 58.000 0.080 0.000 1.096 23 F CB 1.263 40.363 39.000 0.166 0.000 1.335 23 F HN 0.332 nan 8.300 nan 0.000 0.457 24 L N 2.612 123.869 121.223 0.058 0.000 2.313 24 L HA 0.689 5.030 4.340 0.000 0.000 0.283 24 L C 0.744 177.639 176.870 0.042 0.000 1.013 24 L CA -0.792 53.979 54.840 -0.115 0.000 0.816 24 L CB 1.645 43.457 42.059 -0.411 0.000 1.236 24 L HN 0.818 nan 8.230 nan 0.000 0.419 25 G N 3.501 112.304 108.800 0.004 0.000 2.164 25 G HA2 -0.213 3.747 3.960 0.000 0.000 0.212 25 G HA3 -0.213 3.747 3.960 0.000 0.000 0.212 25 G C -0.224 174.715 174.900 0.065 0.000 1.031 25 G CA -0.601 44.553 45.100 0.090 0.000 0.730 25 G HN 0.489 nan 8.290 nan 0.000 0.501 26 I N 2.381 122.815 120.570 -0.227 0.000 2.396 26 I HA 0.265 4.435 4.170 0.000 0.000 0.289 26 I C -1.422 174.481 176.117 -0.357 0.000 1.056 26 I CA -2.176 58.781 61.300 -0.571 0.000 1.365 26 I CB 1.021 38.624 38.000 -0.662 0.000 1.407 26 I HN -0.042 nan 8.210 nan 0.000 0.509 27 P HA 0.021 nan 4.420 nan 0.000 0.271 27 P C -0.234 176.819 177.300 -0.412 0.000 1.216 27 P CA 0.107 62.930 63.100 -0.463 0.000 0.771 27 P CB 0.489 31.754 31.700 -0.725 0.000 0.864 28 F N 0.668 120.404 119.950 -0.357 0.000 2.767 28 F HA 0.713 5.240 4.527 0.000 0.000 0.323 28 F C 0.001 175.824 175.800 0.037 0.000 1.091 28 F CA -0.586 57.288 58.000 -0.211 0.000 1.192 28 F CB 0.190 38.898 39.000 -0.487 0.000 1.056 28 F HN 0.340 nan 8.300 nan 0.000 0.571 29 A N 0.248 122.807 122.820 -0.434 0.000 2.566 29 A HA 0.653 4.973 4.320 0.000 0.000 0.292 29 A C -0.869 176.707 177.584 -0.014 0.000 1.112 29 A CA -0.735 51.186 52.037 -0.194 0.000 0.707 29 A CB 1.012 19.770 19.000 -0.403 0.000 1.302 29 A HN 0.051 nan 8.150 nan 0.000 0.409 30 E N 1.039 121.282 120.200 0.071 0.000 2.392 30 E HA 0.265 4.616 4.350 0.000 0.000 0.264 30 E C -2.324 174.278 176.600 0.003 0.000 1.024 30 E CA -1.580 54.876 56.400 0.093 0.000 0.903 30 E CB -0.063 29.666 29.700 0.048 0.000 0.963 30 E HN 0.231 nan 8.360 nan 0.000 0.432 31 P HA -0.017 nan 4.420 nan 0.000 0.256 31 P C -2.188 175.088 177.300 -0.039 0.000 1.173 31 P CA -0.536 62.545 63.100 -0.032 0.000 0.768 31 P CB -0.022 31.673 31.700 -0.008 0.000 0.758 32 P HA 0.016 nan 4.420 nan 0.000 0.218 32 P C -0.383 176.875 177.300 -0.070 0.000 1.793 32 P CA 0.068 63.132 63.100 -0.059 0.000 0.941 32 P CB -0.093 31.570 31.700 -0.061 0.000 1.919 33 V N -2.672 117.209 119.914 -0.054 0.000 2.850 33 V HA 0.877 4.997 4.120 0.000 0.000 0.315 33 V C 1.061 177.124 176.094 -0.051 0.000 1.064 33 V CA 0.099 62.368 62.300 -0.052 0.000 0.979 33 V CB 0.761 32.566 31.823 -0.031 0.000 1.039 33 V HN 0.539 nan 8.190 nan 0.000 0.452 34 G N 2.859 111.629 108.800 -0.051 0.000 2.629 34 G HA2 -0.392 3.569 3.960 0.000 0.000 0.313 34 G HA3 -0.392 3.569 3.960 0.000 0.000 0.313 34 G C 0.490 175.363 174.900 -0.045 0.000 1.217 34 G CA 1.142 46.221 45.100 -0.035 0.000 0.994 34 G HN 1.054 nan 8.290 nan 0.000 0.549 35 N N 0.900 119.589 118.700 -0.018 0.000 2.461 35 N HA 0.303 5.044 4.740 0.000 0.000 0.188 35 N C 1.919 177.423 175.510 -0.010 0.000 1.134 35 N CA 0.292 53.340 53.050 -0.005 0.000 0.878 35 N CB 0.028 38.524 38.487 0.016 0.000 0.972 35 N HN 0.433 nan 8.380 nan 0.000 0.456 36 L N -0.237 120.966 121.223 -0.032 0.000 2.558 36 L HA 0.143 4.483 4.340 0.000 0.000 0.225 36 L C 0.623 177.443 176.870 -0.083 0.000 1.128 36 L CA 0.005 54.825 54.840 -0.032 0.000 0.868 36 L CB 0.056 42.100 42.059 -0.026 0.000 1.006 36 L HN 0.081 nan 8.230 nan 0.000 0.454 37 R N 0.225 120.613 120.500 -0.187 0.000 2.583 37 R HA -0.082 4.258 4.340 0.000 0.000 0.274 37 R C 0.331 176.401 176.300 -0.384 0.000 0.998 37 R CA 0.279 56.092 56.100 -0.479 0.000 1.081 37 R CB 0.132 29.919 30.300 -0.855 0.000 0.940 37 R HN 0.060 nan 8.270 nan 0.000 0.413 38 F N -1.347 118.636 119.950 0.056 0.000 2.890 38 F HA -0.365 4.162 4.527 0.000 0.000 0.346 38 F C 0.428 176.240 175.800 0.020 0.000 0.660 38 F CA 1.038 59.057 58.000 0.031 0.000 1.091 38 F CB -1.584 37.435 39.000 0.032 0.000 1.535 38 F HN 0.523 nan 8.300 nan 0.000 0.314 39 K N 0.682 121.150 120.400 0.114 0.000 2.109 39 K HA 0.367 4.687 4.320 0.000 0.000 0.243 39 K C 0.113 176.754 176.600 0.068 0.000 1.006 39 K CA -0.959 55.381 56.287 0.089 0.000 0.917 39 K CB 0.435 32.973 32.500 0.063 0.000 1.081 39 K HN -0.165 nan 8.250 nan 0.000 0.468 40 D N 2.890 123.333 120.400 0.071 0.000 2.506 40 D HA 0.005 4.646 4.640 0.000 0.000 0.234 40 D C -2.132 174.205 176.300 0.063 0.000 1.143 40 D CA -0.645 53.401 54.000 0.077 0.000 0.871 40 D CB 0.069 40.922 40.800 0.089 0.000 1.190 40 D HN 0.220 nan 8.370 nan 0.000 0.459 41 P HA 0.071 nan 4.420 nan 0.000 0.271 41 P C -0.765 176.572 177.300 0.063 0.000 1.218 41 P CA -0.346 62.781 63.100 0.045 0.000 0.780 41 P CB 0.778 32.510 31.700 0.053 0.000 0.901 42 V N 4.741 124.682 119.914 0.045 0.000 2.459 42 V HA 0.274 4.394 4.120 0.000 0.000 0.295 42 V C -2.124 174.021 176.094 0.086 0.000 1.029 42 V CA -2.296 60.043 62.300 0.064 0.000 0.874 42 V CB 1.197 33.047 31.823 0.044 0.000 0.985 42 V HN 0.507 nan 8.190 nan 0.000 0.438 43 P HA -0.120 nan 4.420 nan 0.000 0.263 43 P C -0.796 176.617 177.300 0.189 0.000 1.168 43 P CA 0.297 63.506 63.100 0.182 0.000 0.759 43 P CB 0.045 31.849 31.700 0.172 0.000 0.782 44 Y N 3.610 123.969 120.300 0.099 0.000 2.537 44 Y HA 0.124 4.674 4.550 0.000 0.000 0.339 44 Y C 0.020 175.980 175.900 0.100 0.000 1.066 44 Y CA 0.558 58.704 58.100 0.077 0.000 1.357 44 Y CB 0.078 38.589 38.460 0.085 0.000 1.175 44 Y HN 0.240 nan 8.280 nan 0.000 0.525 45 S N 4.366 119.862 115.700 -0.339 0.000 2.437 45 S HA 0.847 5.318 4.470 0.000 0.000 0.305 45 S C -0.090 174.135 174.600 -0.624 0.000 1.109 45 S CA -0.109 57.918 58.200 -0.289 0.000 1.099 45 S CB 1.104 64.211 63.200 -0.155 0.000 1.004 45 S HN 1.163 nan 8.310 nan 0.000 0.475 46 G N 1.090 109.629 108.800 -0.435 0.000 2.352 46 G HA2 0.327 4.288 3.960 0.000 0.000 0.305 46 G HA3 0.327 4.288 3.960 0.000 0.000 0.305 46 G C -1.262 173.627 174.900 -0.019 0.000 1.537 46 G CA -0.812 44.071 45.100 -0.363 0.000 0.959 46 G HN 0.610 nan 8.290 nan 0.000 0.668 47 S N -0.892 114.867 115.700 0.098 0.000 2.489 47 S HA 0.656 5.126 4.470 0.000 0.000 0.291 47 S C 1.066 175.835 174.600 0.280 0.000 1.151 47 S CA -0.771 57.530 58.200 0.168 0.000 1.082 47 S CB 0.909 64.174 63.200 0.108 0.000 1.019 47 S HN 0.574 nan 8.310 nan 0.000 0.492 48 L N 2.313 123.722 121.223 0.309 0.000 2.693 48 L HA 0.307 4.647 4.340 0.000 0.000 0.235 48 L C 0.234 177.285 176.870 0.302 0.000 1.127 48 L CA -0.157 54.911 54.840 0.380 0.000 0.914 48 L CB -0.000 42.314 42.059 0.425 0.000 1.193 48 L HN 0.558 nan 8.230 nan 0.000 0.502 49 D N 0.762 121.285 120.400 0.204 0.000 2.450 49 D HA 0.283 4.923 4.640 0.000 0.000 0.247 49 D C 1.293 177.669 176.300 0.127 0.000 1.162 49 D CA 1.620 55.712 54.000 0.152 0.000 0.879 49 D CB 0.952 41.816 40.800 0.107 0.000 1.163 49 D HN 0.288 nan 8.370 nan 0.000 0.472 50 G N 2.899 111.770 108.800 0.118 0.000 2.241 50 G HA2 -0.302 3.659 3.960 0.000 0.000 0.244 50 G HA3 -0.302 3.659 3.960 0.000 0.000 0.244 50 G C 0.438 175.369 174.900 0.052 0.000 0.998 50 G CA 0.293 45.439 45.100 0.076 0.000 0.621 50 G HN 0.598 nan 8.290 nan 0.000 0.519 51 Q N 0.563 120.403 119.800 0.067 0.000 2.354 51 Q HA 0.584 4.924 4.340 0.000 0.000 0.244 51 Q C 0.181 176.048 176.000 -0.221 0.000 0.969 51 Q CA 0.254 55.989 55.803 -0.113 0.000 0.885 51 Q CB 0.626 29.265 28.738 -0.163 0.000 1.241 51 Q HN 0.406 nan 8.270 nan 0.000 0.461 52 K N 1.389 121.532 120.400 -0.429 0.000 2.182 52 K HA 0.409 4.729 4.320 0.000 0.000 0.262 52 K C -1.191 175.025 176.600 -0.641 0.000 0.957 52 K CA -0.352 55.747 56.287 -0.313 0.000 0.842 52 K CB 1.105 33.502 32.500 -0.173 0.000 1.099 52 K HN 0.383 nan 8.250 nan 0.000 0.438 53 F N 1.616 121.592 119.950 0.043 0.000 2.550 53 F HA 0.138 4.666 4.527 0.000 0.000 0.348 53 F C 0.894 176.659 175.800 -0.058 0.000 1.219 53 F CA -0.672 57.343 58.000 0.026 0.000 1.203 53 F CB 1.171 40.246 39.000 0.125 0.000 1.436 53 F HN 0.567 nan 8.300 nan 0.000 0.541 54 T N -3.287 111.259 114.554 -0.013 0.000 3.054 54 T HA 0.294 4.644 4.350 0.000 0.000 0.255 54 T C 0.384 175.034 174.700 -0.083 0.000 1.035 54 T CA 0.111 62.171 62.100 -0.068 0.000 0.941 54 T CB 0.015 68.836 68.868 -0.079 0.000 1.026 54 T HN 0.285 nan 8.240 nan 0.000 0.533 55 S N -0.144 115.513 115.700 -0.070 0.000 2.550 55 S HA 0.618 5.089 4.470 0.000 0.000 0.270 55 S C -1.263 173.290 174.600 -0.079 0.000 1.145 55 S CA -1.144 57.010 58.200 -0.077 0.000 0.852 55 S CB 0.571 63.769 63.200 -0.004 0.000 1.119 55 S HN 0.176 nan 8.310 nan 0.000 0.465 56 Y N 1.622 121.937 120.300 0.025 0.000 2.610 56 Y HA 0.413 4.963 4.550 0.000 0.000 0.332 56 Y C 1.654 177.563 175.900 0.015 0.000 1.201 56 Y CA 1.240 59.355 58.100 0.024 0.000 1.465 56 Y CB 0.191 38.653 38.460 0.003 0.000 1.283 56 Y HN 1.045 nan 8.280 nan 0.000 0.563 57 G N 4.085 112.985 108.800 0.165 0.000 2.653 57 G HA2 0.291 4.251 3.960 0.000 0.000 0.265 57 G HA3 0.291 4.251 3.960 0.000 0.000 0.265 57 G C -2.430 172.510 174.900 0.067 0.000 1.237 57 G CA -1.271 43.884 45.100 0.092 0.000 0.946 57 G HN 0.482 nan 8.290 nan 0.000 0.522 58 P HA 0.126 nan 4.420 nan 0.000 0.269 58 P C 0.075 177.346 177.300 -0.047 0.000 1.209 58 P CA -0.175 62.909 63.100 -0.026 0.000 0.776 58 P CB 0.921 32.596 31.700 -0.042 0.000 0.876 59 S N 0.914 116.561 115.700 -0.090 0.000 2.606 59 S HA 0.145 4.615 4.470 0.000 0.000 0.257 59 S C 0.731 175.247 174.600 -0.139 0.000 1.327 59 S CA -0.599 57.524 58.200 -0.128 0.000 0.984 59 S CB 0.053 63.140 63.200 -0.188 0.000 0.941 59 S HN 0.559 nan 8.310 nan 0.000 0.576 60 c N 2.162 120.672 118.600 -0.149 0.000 2.633 60 c HA 0.287 4.858 4.570 0.000 0.000 0.345 60 c C 0.977 174.870 174.090 -0.329 0.000 1.384 60 c CA -0.855 55.344 56.329 -0.217 0.000 2.418 60 c CB -0.534 41.880 42.510 -0.160 0.000 2.425 60 c HN 0.665 nan 8.230 nan 0.000 0.705 61 M N 2.240 121.480 119.600 -0.599 0.000 2.248 61 M HA 0.113 4.593 4.480 0.000 0.000 0.345 61 M C 0.150 176.097 176.300 -0.588 0.000 1.243 61 M CA 0.988 55.792 55.300 -0.827 0.000 1.090 61 M CB -0.167 31.349 32.600 -1.807 0.000 1.683 61 M HN 0.613 nan 8.290 nan 0.000 0.450 62 Q N 1.961 121.596 119.800 -0.274 0.000 2.235 62 Q HA 0.388 4.728 4.340 0.000 0.000 0.256 62 Q C -0.600 175.517 176.000 0.194 0.000 0.951 62 Q CA -0.437 55.367 55.803 0.001 0.000 0.890 62 Q CB 2.066 30.816 28.738 0.019 0.000 1.279 62 Q HN 0.595 nan 8.270 nan 0.000 0.444 63 Q N 1.794 121.785 119.800 0.318 0.000 2.241 63 Q HA 0.188 4.528 4.340 0.000 0.000 0.254 63 Q C -0.455 175.742 176.000 0.327 0.000 0.917 63 Q CA -0.624 55.406 55.803 0.378 0.000 0.919 63 Q CB 0.963 29.960 28.738 0.433 0.000 1.237 63 Q HN 0.482 nan 8.270 nan 0.000 0.434 64 N N 4.729 123.594 118.700 0.275 0.000 2.440 64 N HA 0.050 4.790 4.740 0.000 0.000 0.265 64 N C -2.127 173.553 175.510 0.283 0.000 1.239 64 N CA -1.215 51.980 53.050 0.241 0.000 0.909 64 N CB 1.113 39.707 38.487 0.178 0.000 1.066 64 N HN 0.430 nan 8.380 nan 0.000 0.474 65 P HA -0.081 nan 4.420 nan 0.000 0.218 65 P C -0.797 176.584 177.300 0.134 0.000 1.149 65 P CA 0.873 64.129 63.100 0.260 0.000 0.817 65 P CB 0.035 31.844 31.700 0.182 0.000 0.785 66 E N -2.369 117.908 120.200 0.127 0.000 2.442 66 E HA -0.123 4.227 4.350 0.000 0.000 0.256 66 E C 0.498 177.130 176.600 0.054 0.000 1.095 66 E CA 0.017 56.470 56.400 0.088 0.000 0.747 66 E CB -1.963 27.802 29.700 0.107 0.000 1.310 66 E HN 0.330 nan 8.360 nan 0.000 0.396 67 G N -0.201 108.637 108.800 0.062 0.000 2.476 67 G HA2 0.403 4.363 3.960 0.000 0.000 0.286 67 G HA3 0.403 4.363 3.960 0.000 0.000 0.286 67 G C 0.898 175.730 174.900 -0.113 0.000 1.177 67 G CA 0.266 45.406 45.100 0.067 0.000 0.870 67 G HN 0.142 nan 8.290 nan 0.000 0.528 68 T N -1.866 112.619 114.554 -0.116 0.000 3.010 68 T HA 0.015 4.365 4.350 0.000 0.000 0.257 68 T C 1.774 176.326 174.700 -0.246 0.000 1.020 68 T CA 0.570 62.557 62.100 -0.188 0.000 0.938 68 T CB -0.354 68.448 68.868 -0.110 0.000 1.049 68 T HN 0.667 nan 8.240 nan 0.000 0.522 69 Y N 3.654 123.814 120.300 -0.235 0.000 2.173 69 Y HA -0.262 4.289 4.550 0.000 0.000 0.282 69 Y C 2.173 177.960 175.900 -0.189 0.000 1.192 69 Y CA 1.499 59.420 58.100 -0.300 0.000 1.176 69 Y CB -1.008 37.154 38.460 -0.496 0.000 0.969 69 Y HN 0.292 nan 8.280 nan 0.000 0.519 70 E N 2.123 122.036 120.200 -0.478 0.000 2.401 70 E HA -0.223 4.127 4.350 0.000 0.000 0.199 70 E C 1.067 177.575 176.600 -0.154 0.000 1.023 70 E CA 1.483 57.731 56.400 -0.253 0.000 0.859 70 E CB -0.641 28.837 29.700 -0.370 0.000 0.780 70 E HN 0.941 nan 8.360 nan 0.000 0.523 71 E N 0.385 120.487 120.200 -0.164 0.000 2.498 71 E HA 0.104 4.455 4.350 0.000 0.000 0.203 71 E C 0.312 176.844 176.600 -0.113 0.000 1.013 71 E CA -0.004 56.323 56.400 -0.122 0.000 0.927 71 E CB -0.146 29.481 29.700 -0.122 0.000 1.012 71 E HN 0.245 nan 8.360 nan 0.000 0.482 72 N N 0.265 118.892 118.700 -0.122 0.000 2.166 72 N HA 0.233 4.973 4.740 0.000 0.000 0.213 72 N C -0.391 175.030 175.510 -0.148 0.000 1.222 72 N CA -0.183 52.779 53.050 -0.147 0.000 0.900 72 N CB 0.997 39.369 38.487 -0.191 0.000 1.055 72 N HN -0.004 nan 8.380 nan 0.000 0.515 73 L N 2.494 123.656 121.223 -0.103 0.000 2.307 73 L HA 0.486 4.826 4.340 0.000 0.000 0.282 73 L C -2.020 174.815 176.870 -0.059 0.000 1.051 73 L CA -1.912 52.876 54.840 -0.086 0.000 0.804 73 L CB 0.884 42.917 42.059 -0.044 0.000 1.197 73 L HN -0.088 nan 8.230 nan 0.000 0.431 74 P HA 0.024 nan 4.420 nan 0.000 0.271 74 P C 0.062 177.351 177.300 -0.018 0.000 1.216 74 P CA -0.450 62.629 63.100 -0.034 0.000 0.776 74 P CB 1.135 32.818 31.700 -0.028 0.000 0.881 75 K N 3.945 124.338 120.400 -0.012 0.000 2.127 75 K HA -0.271 4.049 4.320 0.000 0.000 0.212 75 K C 1.808 178.413 176.600 0.008 0.000 1.050 75 K CA 2.536 58.821 56.287 -0.002 0.000 0.929 75 K CB -1.254 31.244 32.500 -0.003 0.000 0.715 75 K HN 0.461 nan 8.250 nan 0.000 0.457 76 A N 0.270 123.099 122.820 0.015 0.000 1.877 76 A HA 0.006 4.326 4.320 0.000 0.000 0.216 76 A C 2.445 180.052 177.584 0.038 0.000 1.186 76 A CA 2.164 54.221 52.037 0.033 0.000 0.620 76 A CB -1.175 17.851 19.000 0.042 0.000 0.822 76 A HN 0.517 nan 8.150 nan 0.000 0.443 77 A N -0.730 122.096 122.820 0.009 0.000 1.873 77 A HA -0.009 4.311 4.320 0.000 0.000 0.215 77 A C 2.130 179.664 177.584 -0.083 0.000 1.186 77 A CA 1.695 53.704 52.037 -0.047 0.000 0.616 77 A CB -0.642 18.312 19.000 -0.076 0.000 0.823 77 A HN 0.566 nan 8.150 nan 0.000 0.442 78 L N 0.160 121.368 121.223 -0.026 0.000 2.046 78 L HA -0.168 4.172 4.340 0.000 0.000 0.208 78 L C 1.617 178.501 176.870 0.024 0.000 1.077 78 L CA 2.311 57.162 54.840 0.017 0.000 0.747 78 L CB -0.643 41.440 42.059 0.040 0.000 0.896 78 L HN 0.337 nan 8.230 nan 0.000 0.432 79 D N -0.690 119.723 120.400 0.021 0.000 2.149 79 D HA -0.203 4.437 4.640 0.000 0.000 0.198 79 D C 2.332 178.653 176.300 0.033 0.000 0.990 79 D CA 1.365 55.379 54.000 0.023 0.000 0.839 79 D CB -0.116 40.697 40.800 0.022 0.000 0.948 79 D HN 0.353 nan 8.370 nan 0.000 0.460 80 L N 0.470 121.736 121.223 0.071 0.000 2.131 80 L HA -0.090 4.251 4.340 0.000 0.000 0.206 80 L C 2.532 179.513 176.870 0.186 0.000 1.087 80 L CA 0.488 55.429 54.840 0.167 0.000 0.767 80 L CB -0.181 42.091 42.059 0.355 0.000 0.917 80 L HN 0.013 nan 8.230 nan 0.000 0.441 81 V N -3.569 116.360 119.914 0.025 0.000 2.515 81 V HA -0.254 3.867 4.120 0.000 0.000 0.250 81 V C 2.452 178.589 176.094 0.072 0.000 1.058 81 V CA 1.151 63.464 62.300 0.023 0.000 1.064 81 V CB -0.596 31.142 31.823 -0.142 0.000 0.675 81 V HN 0.313 nan 8.190 nan 0.000 0.461 82 M N 0.104 119.740 119.600 0.060 0.000 2.202 82 M HA -0.177 4.303 4.480 0.000 0.000 0.262 82 M C 2.308 178.587 176.300 -0.036 0.000 1.063 82 M CA 1.895 57.218 55.300 0.039 0.000 1.097 82 M CB -1.087 31.526 32.600 0.021 0.000 1.382 82 M HN 0.563 nan 8.290 nan 0.000 0.413 83 Q N -0.427 119.336 119.800 -0.061 0.000 2.137 83 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 83 Q C 2.199 178.092 176.000 -0.180 0.000 0.960 83 Q CA 1.751 57.447 55.803 -0.180 0.000 0.847 83 Q CB 0.011 28.637 28.738 -0.186 0.000 0.915 83 Q HN 0.629 nan 8.270 nan 0.000 0.448 84 S N 0.576 116.245 115.700 -0.051 0.000 2.406 84 S HA -0.073 4.397 4.470 0.000 0.000 0.228 84 S C 0.827 175.396 174.600 -0.051 0.000 1.020 84 S CA 0.707 58.898 58.200 -0.014 0.000 0.965 84 S CB -0.048 63.159 63.200 0.012 0.000 0.798 84 S HN 0.273 nan 8.310 nan 0.000 0.488 85 K N -0.663 119.696 120.400 -0.069 0.000 3.426 85 K HA -0.157 4.164 4.320 0.000 0.000 0.315 85 K C 0.784 177.338 176.600 -0.078 0.000 1.293 85 K CA 0.734 56.973 56.287 -0.079 0.000 0.955 85 K CB -2.229 30.173 32.500 -0.163 0.000 1.238 85 K HN 0.373 nan 8.250 nan 0.000 0.441 86 V N -0.038 119.789 119.914 -0.145 0.000 2.720 86 V HA -0.191 3.930 4.120 0.000 0.000 0.256 86 V C 1.361 177.328 176.094 -0.212 0.000 1.082 86 V CA 1.906 64.092 62.300 -0.189 0.000 1.101 86 V CB -0.449 31.134 31.823 -0.401 0.000 0.693 86 V HN 0.252 nan 8.190 nan 0.000 0.479 87 F N -0.162 119.891 119.950 0.172 0.000 2.645 87 F HA 0.367 4.894 4.527 0.000 0.000 0.300 87 F C 0.911 176.883 175.800 0.286 0.000 1.115 87 F CA -0.525 57.645 58.000 0.284 0.000 1.355 87 F CB -0.155 38.835 39.000 -0.016 0.000 1.026 87 F HN 0.189 nan 8.300 nan 0.000 0.536 88 E N 0.131 120.522 120.200 0.317 0.000 2.263 88 E HA 0.702 5.052 4.350 0.000 0.000 0.264 88 E C -0.573 176.141 176.600 0.191 0.000 0.923 88 E CA -1.140 55.406 56.400 0.243 0.000 0.802 88 E CB 2.027 31.813 29.700 0.142 0.000 1.228 88 E HN 0.049 nan 8.360 nan 0.000 0.417 89 A N 1.681 124.598 122.820 0.162 0.000 2.366 89 A HA 0.365 4.685 4.320 0.000 0.000 0.272 89 A C -0.047 177.554 177.584 0.027 0.000 1.135 89 A CA -0.482 51.622 52.037 0.111 0.000 0.804 89 A CB 0.321 19.390 19.000 0.116 0.000 1.064 89 A HN 0.340 nan 8.150 nan 0.000 0.499 90 V N 1.927 121.822 119.914 -0.032 0.000 2.834 90 V HA 0.575 4.695 4.120 0.000 0.000 0.301 90 V C 0.770 176.818 176.094 -0.077 0.000 1.066 90 V CA -0.053 62.192 62.300 -0.091 0.000 1.052 90 V CB 1.524 33.244 31.823 -0.171 0.000 1.021 90 V HN 0.945 nan 8.190 nan 0.000 0.480 91 S N 2.784 118.436 115.700 -0.079 0.000 2.540 91 S HA 0.690 5.160 4.470 0.000 0.000 0.275 91 S C -2.646 171.913 174.600 -0.068 0.000 1.123 91 S CA -1.015 57.148 58.200 -0.062 0.000 0.907 91 S CB 1.925 65.100 63.200 -0.040 0.000 1.081 91 S HN 0.786 nan 8.310 nan 0.000 0.476 92 P HA 0.437 nan 4.420 nan 0.000 0.274 92 P C -1.016 176.238 177.300 -0.076 0.000 1.246 92 P CA -0.374 62.693 63.100 -0.055 0.000 0.795 92 P CB 0.844 32.521 31.700 -0.039 0.000 1.006 93 S N -0.868 114.780 115.700 -0.087 0.000 2.627 93 S HA 0.752 5.223 4.470 0.000 0.000 0.283 93 S C -0.665 173.856 174.600 -0.131 0.000 1.127 93 S CA -0.767 57.357 58.200 -0.126 0.000 0.863 93 S CB 1.749 64.856 63.200 -0.156 0.000 1.121 93 S HN 0.739 nan 8.310 nan 0.000 0.479 94 S N -0.707 114.892 115.700 -0.168 0.000 2.578 94 S HA 0.346 4.816 4.470 0.000 0.000 0.272 94 S C -0.197 174.278 174.600 -0.208 0.000 1.145 94 S CA -0.611 57.497 58.200 -0.153 0.000 0.835 94 S CB 1.376 64.519 63.200 -0.095 0.000 1.104 94 S HN 0.772 nan 8.310 nan 0.000 0.458 95 E N 0.667 120.754 120.200 -0.188 0.000 2.274 95 E HA -0.050 4.300 4.350 0.000 0.000 0.194 95 E C -0.376 176.145 176.600 -0.132 0.000 0.996 95 E CA 0.504 56.786 56.400 -0.197 0.000 0.840 95 E CB 0.078 29.706 29.700 -0.120 0.000 0.772 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 D N 0.372 120.712 120.400 -0.101 0.000 2.494 96 D HA 0.015 4.655 4.640 0.000 0.000 0.217 96 D C 0.133 176.380 176.300 -0.088 0.000 1.153 96 D CA -0.335 53.615 54.000 -0.082 0.000 0.954 96 D CB 0.068 40.837 40.800 -0.051 0.000 1.034 96 D HN 0.130 nan 8.370 nan 0.000 0.518 97 c N 2.265 120.803 118.600 -0.103 0.000 3.911 97 c HA 0.380 4.950 4.570 0.000 0.000 0.318 97 c C 0.763 174.809 174.090 -0.072 0.000 1.643 97 c CA -0.617 55.663 56.329 -0.081 0.000 1.845 97 c CB -1.201 41.253 42.510 -0.094 0.000 2.981 97 c HN 0.428 nan 8.230 nan 0.000 0.656 98 L N 4.194 125.317 121.223 -0.167 0.000 2.395 98 L HA 0.316 4.656 4.340 0.000 0.000 0.268 98 L C 0.641 177.313 176.870 -0.330 0.000 1.223 98 L CA 0.824 55.481 54.840 -0.305 0.000 1.093 98 L CB -0.406 41.294 42.059 -0.598 0.000 1.349 98 L HN 0.595 nan 8.230 nan 0.000 0.427 99 T N -0.595 113.985 114.554 0.043 0.000 2.942 99 T HA 0.725 5.075 4.350 0.000 0.000 0.289 99 T C -0.429 174.412 174.700 0.234 0.000 1.044 99 T CA -0.732 61.432 62.100 0.106 0.000 1.023 99 T CB 2.876 71.757 68.868 0.022 0.000 1.123 99 T HN 0.231 nan 8.240 nan 0.000 0.512 100 I N 0.642 121.196 120.570 -0.027 0.000 2.785 100 I HA 0.606 4.777 4.170 0.000 0.000 0.302 100 I C -1.669 174.319 176.117 -0.214 0.000 1.069 100 I CA -1.131 60.022 61.300 -0.245 0.000 1.045 100 I CB 2.083 39.638 38.000 -0.743 0.000 1.236 100 I HN 0.902 nan 8.210 nan 0.000 0.429 101 N N 4.782 123.413 118.700 -0.115 0.000 2.249 101 N HA 0.586 5.326 4.740 0.000 0.000 0.296 101 N C -1.719 173.772 175.510 -0.033 0.000 1.051 101 N CA -0.600 52.421 53.050 -0.049 0.000 0.815 101 N CB 2.576 41.101 38.487 0.062 0.000 1.487 101 N HN 0.139 nan 8.380 nan 0.000 0.475 102 V N 1.919 121.807 119.914 -0.044 0.000 2.444 102 V HA 0.553 4.674 4.120 0.000 0.000 0.294 102 V C -0.685 175.472 176.094 0.106 0.000 1.022 102 V CA -0.656 61.601 62.300 -0.072 0.000 0.850 102 V CB 1.589 33.111 31.823 -0.503 0.000 0.992 102 V HN 0.430 nan 8.190 nan 0.000 0.426 103 V N 6.329 126.329 119.914 0.142 0.000 2.588 103 V HA 0.701 4.821 4.120 0.000 0.000 0.304 103 V C -0.139 176.050 176.094 0.159 0.000 1.042 103 V CA -0.761 61.629 62.300 0.150 0.000 0.877 103 V CB 2.023 33.904 31.823 0.097 0.000 0.996 103 V HN 1.024 nan 8.190 nan 0.000 0.425 104 R N 3.586 124.186 120.500 0.166 0.000 2.867 104 R HA 0.734 5.074 4.340 0.000 0.000 0.268 104 R C -3.185 173.185 176.300 0.117 0.000 1.014 104 R CA -2.299 53.892 56.100 0.152 0.000 0.946 104 R CB 1.712 32.132 30.300 0.199 0.000 1.208 104 R HN 0.329 nan 8.270 nan 0.000 0.477 105 P HA 0.025 nan 4.420 nan 0.000 0.265 105 P C -2.354 174.994 177.300 0.079 0.000 1.187 105 P CA -0.567 62.576 63.100 0.073 0.000 0.766 105 P CB 0.008 31.745 31.700 0.062 0.000 0.820 106 P HA -0.019 nan 4.420 nan 0.000 0.266 106 P C 0.920 178.256 177.300 0.060 0.000 1.195 106 P CA 0.974 64.108 63.100 0.058 0.000 0.768 106 P CB 0.223 31.945 31.700 0.038 0.000 0.838 107 G N 1.589 110.429 108.800 0.067 0.000 2.179 107 G HA2 -0.226 3.735 3.960 0.000 0.000 0.260 107 G HA3 -0.226 3.735 3.960 0.000 0.000 0.260 107 G C 0.307 175.248 174.900 0.069 0.000 0.977 107 G CA 0.309 45.445 45.100 0.060 0.000 0.641 107 G HN 0.645 nan 8.290 nan 0.000 0.533 108 T N 2.053 116.660 114.554 0.088 0.000 2.930 108 T HA 0.499 4.849 4.350 0.000 0.000 0.306 108 T C 0.368 175.126 174.700 0.097 0.000 1.045 108 T CA 0.881 63.037 62.100 0.092 0.000 1.134 108 T CB 1.118 70.055 68.868 0.114 0.000 0.961 108 T HN 0.833 nan 8.240 nan 0.000 0.545 109 K N -0.127 120.314 120.400 0.069 0.000 2.555 109 K HA 0.692 5.012 4.320 0.000 0.000 0.279 109 K C -0.998 175.617 176.600 0.025 0.000 0.986 109 K CA -1.268 55.047 56.287 0.048 0.000 0.880 109 K CB 1.455 33.977 32.500 0.037 0.000 1.474 109 K HN 0.551 nan 8.250 nan 0.000 0.433 110 A N 0.267 123.082 122.820 -0.008 0.000 2.600 110 A HA 0.320 4.641 4.320 0.000 0.000 0.244 110 A C 1.323 178.901 177.584 -0.010 0.000 1.016 110 A CA 1.630 53.651 52.037 -0.025 0.000 0.778 110 A CB -1.449 17.517 19.000 -0.057 0.000 0.920 110 A HN 1.597 nan 8.150 nan 0.000 0.513 111 G N 0.823 109.619 108.800 -0.005 0.000 2.194 111 G HA2 0.031 3.992 3.960 0.000 0.000 0.236 111 G HA3 0.031 3.992 3.960 0.000 0.000 0.236 111 G C 1.160 176.064 174.900 0.007 0.000 0.987 111 G CA 1.028 46.126 45.100 -0.002 0.000 0.635 111 G HN 2.026 nan 8.290 nan 0.000 0.520 112 A N 0.559 123.389 122.820 0.017 0.000 1.969 112 A HA 0.237 4.558 4.320 0.000 0.000 0.218 112 A C 1.554 179.150 177.584 0.020 0.000 1.169 112 A CA 1.756 53.807 52.037 0.023 0.000 0.635 112 A CB -0.398 18.624 19.000 0.037 0.000 0.810 112 A HN 1.376 nan 8.150 nan 0.000 0.445 113 N N -0.916 117.796 118.700 0.020 0.000 2.727 113 N HA -0.130 4.610 4.740 0.000 0.000 0.251 113 N C -0.630 174.889 175.510 0.016 0.000 1.040 113 N CA 0.875 53.934 53.050 0.015 0.000 0.712 113 N CB -1.755 36.736 38.487 0.005 0.000 0.912 113 N HN 0.555 nan 8.380 nan 0.000 0.545 114 L N 0.059 121.297 121.223 0.025 0.000 2.418 114 L HA 0.394 4.734 4.340 0.000 0.000 0.265 114 L C -1.523 175.356 176.870 0.015 0.000 1.143 114 L CA -1.712 53.141 54.840 0.022 0.000 0.809 114 L CB 0.296 42.377 42.059 0.035 0.000 1.124 114 L HN -0.123 nan 8.230 nan 0.000 0.456 115 P HA -0.014 nan 4.420 nan 0.000 0.267 115 P C -1.003 176.298 177.300 0.001 0.000 1.201 115 P CA 0.011 63.105 63.100 -0.010 0.000 0.775 115 P CB 0.513 32.194 31.700 -0.030 0.000 0.854 116 V N 3.905 123.818 119.914 -0.002 0.000 2.540 116 V HA 0.394 4.515 4.120 0.000 0.000 0.302 116 V C 0.080 176.169 176.094 -0.009 0.000 1.035 116 V CA -0.369 61.936 62.300 0.009 0.000 0.873 116 V CB 1.586 33.421 31.823 0.020 0.000 0.992 116 V HN 0.469 nan 8.190 nan 0.000 0.428 117 M N 5.472 125.064 119.600 -0.013 0.000 2.066 117 M HA 0.495 4.975 4.480 0.000 0.000 0.340 117 M C -0.899 175.462 176.300 0.102 0.000 1.053 117 M CA -0.308 54.978 55.300 -0.024 0.000 0.983 117 M CB 1.647 34.127 32.600 -0.201 0.000 1.520 117 M HN 0.489 nan 8.290 nan 0.000 0.428 118 L N 4.799 126.119 121.223 0.161 0.000 2.255 118 L HA 0.392 4.732 4.340 0.000 0.000 0.289 118 L C -1.008 175.935 176.870 0.122 0.000 1.046 118 L CA -0.246 54.640 54.840 0.078 0.000 0.816 118 L CB 0.651 42.692 42.059 -0.031 0.000 1.197 118 L HN 0.746 nan 8.230 nan 0.000 0.427 119 W N 7.969 129.118 121.300 -0.251 0.000 2.351 119 W HA 0.432 5.092 4.660 0.000 0.000 0.311 119 W C -1.399 174.893 176.519 -0.379 0.000 1.168 119 W CA -0.779 56.213 57.345 -0.588 0.000 1.200 119 W CB 1.185 30.297 29.460 -0.580 0.000 1.221 119 W HN 0.351 nan 8.180 nan 0.000 0.519 120 I N 9.450 129.298 120.570 -1.203 0.000 2.382 120 I HA 0.125 4.296 4.170 0.000 0.000 0.285 120 I C 0.263 175.393 176.117 -1.645 0.000 1.007 120 I CA -0.943 59.687 61.300 -1.116 0.000 1.142 120 I CB 0.468 37.988 38.000 -0.800 0.000 1.289 120 I HN 0.246 nan 8.210 nan 0.000 0.453 121 F N 4.145 123.404 119.950 -1.151 0.000 2.435 121 F HA 0.755 5.282 4.527 0.000 0.000 0.316 121 F C 0.659 176.200 175.800 -0.431 0.000 1.220 121 F CA -0.901 56.573 58.000 -0.877 0.000 1.241 121 F CB 0.422 39.275 39.000 -0.244 0.000 1.234 121 F HN 0.462 nan 8.300 nan 0.000 0.569 122 G N 0.377 109.150 108.800 -0.044 0.000 3.411 122 G HA2 0.432 4.392 3.960 0.000 0.000 0.298 122 G HA3 0.432 4.392 3.960 0.000 0.000 0.298 122 G C -0.756 174.101 174.900 -0.073 0.000 3.379 122 G CA -0.294 44.754 45.100 -0.087 0.000 0.608 122 G HN 1.102 nan 8.290 nan 0.000 0.292 123 G N 0.238 109.059 108.800 0.035 0.000 2.457 123 G HA2 0.566 4.526 3.960 0.000 0.000 0.316 123 G HA3 0.566 4.526 3.960 0.000 0.000 0.316 123 G C 1.247 175.870 174.900 -0.460 0.000 1.030 123 G CA 0.300 45.353 45.100 -0.077 0.000 1.073 123 G HN 1.852 nan 8.290 nan 0.000 0.430 124 G N 2.339 110.778 108.800 -0.602 0.000 2.296 124 G HA2 -0.272 3.688 3.960 0.000 0.000 0.282 124 G HA3 -0.272 3.688 3.960 0.000 0.000 0.282 124 G C 0.754 175.481 174.900 -0.288 0.000 1.014 124 G CA 0.464 45.127 45.100 -0.728 0.000 0.812 124 G HN 1.376 nan 8.290 nan 0.000 0.508 125 F N -2.003 117.853 119.950 -0.156 0.000 3.079 125 F HA -0.244 4.283 4.527 0.000 0.000 0.285 125 F C 1.411 177.280 175.800 0.115 0.000 0.819 125 F CA 1.902 59.875 58.000 -0.045 0.000 1.067 125 F CB -1.652 37.193 39.000 -0.259 0.000 1.263 125 F HN 0.531 nan 8.300 nan 0.000 0.458 126 E N -1.609 118.692 120.200 0.168 0.000 2.535 126 E HA 0.309 4.659 4.350 0.000 0.000 0.216 126 E C 0.318 177.067 176.600 0.248 0.000 0.845 126 E CA 0.691 57.255 56.400 0.274 0.000 1.306 126 E CB 1.157 31.058 29.700 0.334 0.000 1.291 126 E HN 0.190 nan 8.360 nan 0.000 0.635 127 V N -2.245 117.768 119.914 0.166 0.000 3.141 127 V HA 0.982 5.103 4.120 0.000 0.000 0.312 127 V C -0.100 176.085 176.094 0.151 0.000 1.157 127 V CA -0.220 62.185 62.300 0.175 0.000 1.041 127 V CB 1.562 33.544 31.823 0.265 0.000 1.071 127 V HN 0.167 nan 8.190 nan 0.000 0.441 128 G N -0.637 108.172 108.800 0.016 0.000 2.402 128 G HA2 0.567 4.527 3.960 0.000 0.000 0.666 128 G HA3 0.567 4.527 3.960 0.000 0.000 0.666 128 G C -0.464 173.930 174.900 -0.842 0.000 1.402 128 G CA 0.095 45.054 45.100 -0.234 0.000 0.920 128 G HN 2.169 nan 8.290 nan 0.000 0.651 129 G N -1.519 106.598 108.800 -1.139 0.000 2.695 129 G HA2 0.806 4.766 3.960 0.000 0.000 0.290 129 G HA3 0.806 4.766 3.960 0.000 0.000 0.290 129 G C 0.829 175.285 174.900 -0.741 0.000 1.410 129 G CA 0.966 45.464 45.100 -1.003 0.000 0.844 129 G HN 1.738 nan 8.290 nan 0.000 0.478 130 T N -2.179 112.213 114.554 -0.269 0.000 3.043 130 T HA -0.046 4.304 4.350 0.000 0.000 0.263 130 T C 2.367 176.971 174.700 -0.160 0.000 1.094 130 T CA 1.649 63.835 62.100 0.142 0.000 1.127 130 T CB -0.191 68.870 68.868 0.321 0.000 0.905 130 T HN 0.785 nan 8.240 nan 0.000 0.490 131 S N 2.129 117.521 115.700 -0.514 0.000 2.474 131 S HA -0.089 4.381 4.470 0.000 0.000 0.235 131 S C 1.929 176.163 174.600 -0.610 0.000 0.997 131 S CA 0.980 58.589 58.200 -0.985 0.000 0.949 131 S CB -1.179 61.580 63.200 -0.735 0.000 0.766 131 S HN 0.755 nan 8.310 nan 0.000 0.517 132 T N -1.590 112.648 114.554 -0.528 0.000 3.144 132 T HA 0.355 4.705 4.350 0.000 0.000 0.249 132 T C -0.181 174.002 174.700 -0.862 0.000 1.089 132 T CA -0.383 61.314 62.100 -0.673 0.000 0.989 132 T CB -0.624 67.759 68.868 -0.809 0.000 0.992 132 T HN 0.306 nan 8.240 nan 0.000 0.540 133 F N 2.279 122.140 119.950 -0.147 0.000 2.453 133 F HA 0.441 4.968 4.527 0.000 0.000 0.358 133 F C -2.750 172.853 175.800 -0.329 0.000 1.129 133 F CA -3.228 54.635 58.000 -0.227 0.000 1.200 133 F CB 0.876 39.778 39.000 -0.163 0.000 1.431 133 F HN -0.090 nan 8.300 nan 0.000 0.503 134 P HA 0.034 nan 4.420 nan 0.000 0.262 134 P C -1.781 175.314 177.300 -0.343 0.000 1.199 134 P CA -0.938 61.992 63.100 -0.283 0.000 0.763 134 P CB 0.478 31.969 31.700 -0.348 0.000 0.790 135 P HA -0.093 nan 4.420 nan 0.000 0.231 135 P C 1.055 178.198 177.300 -0.261 0.000 1.168 135 P CA 0.713 63.485 63.100 -0.548 0.000 0.779 135 P CB 0.050 31.250 31.700 -0.833 0.000 0.844 136 A N 0.835 123.548 122.820 -0.179 0.000 1.908 136 A HA -0.254 4.066 4.320 0.000 0.000 0.218 136 A C 2.504 180.036 177.584 -0.086 0.000 1.181 136 A CA 1.992 53.967 52.037 -0.104 0.000 0.627 136 A CB -1.505 17.447 19.000 -0.080 0.000 0.818 136 A HN 0.251 nan 8.150 nan 0.000 0.445 137 Q N -1.568 118.165 119.800 -0.111 0.000 2.050 137 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 137 Q C 2.043 178.019 176.000 -0.039 0.000 0.980 137 Q CA 2.023 57.783 55.803 -0.072 0.000 0.840 137 Q CB -0.240 28.444 28.738 -0.091 0.000 0.898 137 Q HN 0.564 nan 8.270 nan 0.000 0.424 138 M N 0.327 119.906 119.600 -0.035 0.000 2.080 138 M HA -0.161 4.319 4.480 0.000 0.000 0.260 138 M C 1.717 178.030 176.300 0.023 0.000 1.068 138 M CA 1.667 56.978 55.300 0.019 0.000 1.109 138 M CB -0.242 32.407 32.600 0.080 0.000 1.342 138 M HN 0.360 nan 8.290 nan 0.000 0.405 139 I N -1.268 119.310 120.570 0.014 0.000 2.163 139 I HA -0.303 3.867 4.170 0.000 0.000 0.240 139 I C 2.035 178.160 176.117 0.014 0.000 1.081 139 I CA 1.697 63.012 61.300 0.025 0.000 1.353 139 I CB -0.866 37.147 38.000 0.022 0.000 1.054 139 I HN 0.299 nan 8.210 nan 0.000 0.407 140 T N 0.460 115.014 114.554 0.000 0.000 2.720 140 T HA -0.237 4.114 4.350 0.000 0.000 0.268 140 T C 1.929 176.631 174.700 0.003 0.000 1.037 140 T CA 1.590 63.691 62.100 0.001 0.000 1.144 140 T CB -0.192 68.671 68.868 -0.007 0.000 0.864 140 T HN 0.087 nan 8.240 nan 0.000 0.444 141 K N 1.814 122.215 120.400 0.001 0.000 2.057 141 K HA -0.039 4.282 4.320 0.000 0.000 0.206 141 K C 2.523 179.127 176.600 0.007 0.000 1.050 141 K CA 1.797 58.085 56.287 0.001 0.000 0.935 141 K CB -0.800 31.699 32.500 -0.003 0.000 0.715 141 K HN 0.424 nan 8.250 nan 0.000 0.439 142 S N 0.208 115.916 115.700 0.013 0.000 2.368 142 S HA -0.137 4.333 4.470 0.000 0.000 0.225 142 S C 2.160 176.769 174.600 0.015 0.000 1.030 142 S CA 1.352 59.562 58.200 0.016 0.000 0.999 142 S CB -0.683 62.531 63.200 0.023 0.000 0.844 142 S HN 0.332 nan 8.310 nan 0.000 0.459 143 I N 2.402 122.982 120.570 0.017 0.000 2.179 143 I HA -0.161 4.009 4.170 0.000 0.000 0.242 143 I C 3.115 179.240 176.117 0.012 0.000 1.088 143 I CA 1.244 62.554 61.300 0.016 0.000 1.357 143 I CB -0.710 37.301 38.000 0.018 0.000 1.051 143 I HN 0.446 nan 8.210 nan 0.000 0.409 144 A N 1.415 124.241 122.820 0.009 0.000 1.933 144 A HA -0.184 4.137 4.320 0.000 0.000 0.218 144 A C 2.227 179.814 177.584 0.005 0.000 1.175 144 A CA 1.763 53.804 52.037 0.006 0.000 0.628 144 A CB -0.568 18.434 19.000 0.003 0.000 0.814 144 A HN 0.575 nan 8.150 nan 0.000 0.444 145 M N -2.222 117.381 119.600 0.005 0.000 2.505 145 M HA 0.384 4.864 4.480 0.000 0.000 0.230 145 M C 1.094 177.398 176.300 0.007 0.000 1.153 145 M CA 0.628 55.931 55.300 0.005 0.000 0.997 145 M CB -0.355 32.248 32.600 0.004 0.000 1.606 145 M HN 0.588 nan 8.290 nan 0.000 0.481 146 G N 2.407 111.212 108.800 0.008 0.000 2.198 146 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 146 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 146 G C -0.080 174.825 174.900 0.009 0.000 1.025 146 G CA 0.349 45.455 45.100 0.009 0.000 0.769 146 G HN 0.636 nan 8.290 nan 0.000 0.507 147 K N 0.838 121.244 120.400 0.010 0.000 3.084 147 K HA 0.245 4.565 4.320 0.000 0.000 0.172 147 K C -2.547 174.060 176.600 0.012 0.000 1.078 147 K CA -1.585 54.707 56.287 0.009 0.000 0.875 147 K CB 2.113 34.617 32.500 0.007 0.000 1.064 147 K HN 0.231 nan 8.250 nan 0.000 0.597 148 P HA 0.018 nan 4.420 nan 0.000 0.266 148 P C -0.403 176.914 177.300 0.027 0.000 1.195 148 P CA -0.019 63.096 63.100 0.026 0.000 0.768 148 P CB 0.516 32.234 31.700 0.030 0.000 0.838 149 I N -0.008 120.585 120.570 0.037 0.000 3.042 149 I HA 0.575 4.746 4.170 0.000 0.000 0.310 149 I C -0.342 175.817 176.117 0.069 0.000 1.117 149 I CA -1.479 59.844 61.300 0.039 0.000 1.003 149 I CB 1.613 39.626 38.000 0.021 0.000 1.228 149 I HN 0.127 nan 8.210 nan 0.000 0.443 150 I N 3.012 123.625 120.570 0.071 0.000 2.392 150 I HA 0.312 4.483 4.170 0.000 0.000 0.295 150 I C -0.550 175.644 176.117 0.128 0.000 0.985 150 I CA -0.580 60.781 61.300 0.101 0.000 1.221 150 I CB 1.150 39.197 38.000 0.079 0.000 1.366 150 I HN 0.628 nan 8.210 nan 0.000 0.467 151 H N 6.494 125.610 119.070 0.076 0.000 2.504 151 H HA 0.490 5.046 4.556 0.000 0.000 0.322 151 H C -1.555 173.836 175.328 0.105 0.000 1.055 151 H CA -0.409 55.711 56.048 0.121 0.000 1.231 151 H CB 1.480 31.314 29.762 0.120 0.000 1.417 151 H HN 0.246 nan 8.280 nan 0.000 0.472 152 V N 5.055 124.980 119.914 0.018 0.000 2.495 152 V HA 0.311 4.431 4.120 0.000 0.000 0.298 152 V C -0.241 175.889 176.094 0.059 0.000 1.031 152 V CA -0.644 61.680 62.300 0.041 0.000 0.871 152 V CB 1.661 33.475 31.823 -0.015 0.000 0.988 152 V HN 0.894 nan 8.190 nan 0.000 0.432 153 S N 3.486 119.282 115.700 0.159 0.000 2.548 153 S HA 0.821 5.291 4.470 0.000 0.000 0.286 153 S C -1.037 173.637 174.600 0.123 0.000 1.098 153 S CA -0.811 57.526 58.200 0.229 0.000 0.930 153 S CB 2.033 65.541 63.200 0.513 0.000 1.070 153 S HN 0.663 nan 8.310 nan 0.000 0.480 154 V N 2.361 122.324 119.914 0.081 0.000 2.540 154 V HA 0.473 4.593 4.120 0.000 0.000 0.302 154 V C -0.479 175.786 176.094 0.284 0.000 1.035 154 V CA -0.890 61.426 62.300 0.026 0.000 0.873 154 V CB 1.426 33.108 31.823 -0.236 0.000 0.992 154 V HN 1.071 nan 8.190 nan 0.000 0.428 155 N N 4.549 123.469 118.700 0.365 0.000 2.482 155 N HA 0.488 5.228 4.740 0.000 0.000 0.260 155 N C -1.520 174.273 175.510 0.471 0.000 1.236 155 N CA 0.018 53.347 53.050 0.466 0.000 0.938 155 N CB 0.851 39.509 38.487 0.284 0.000 1.128 155 N HN 0.733 nan 8.380 nan 0.000 0.448 156 Y N -1.871 118.602 120.300 0.289 0.000 2.625 156 Y HA 0.478 5.028 4.550 0.000 0.000 0.338 156 Y C -0.915 175.089 175.900 0.174 0.000 1.123 156 Y CA -1.441 56.753 58.100 0.157 0.000 1.046 156 Y CB 0.688 39.163 38.460 0.025 0.000 1.299 156 Y HN 0.208 nan 8.280 nan 0.000 0.464 157 R N 1.860 122.474 120.500 0.189 0.000 2.298 157 R HA 0.563 4.903 4.340 0.000 0.000 0.310 157 R C -0.360 176.053 176.300 0.188 0.000 1.068 157 R CA -0.577 55.583 56.100 0.099 0.000 0.957 157 R CB 1.161 31.513 30.300 0.086 0.000 1.003 157 R HN 0.688 nan 8.270 nan 0.000 0.454 158 V N 0.109 120.137 119.914 0.190 0.000 3.193 158 V HA 0.641 4.761 4.120 0.000 0.000 0.320 158 V C 0.877 177.249 176.094 0.463 0.000 1.112 158 V CA -0.572 61.968 62.300 0.399 0.000 1.026 158 V CB 1.568 33.550 31.823 0.264 0.000 1.128 158 V HN 1.010 nan 8.190 nan 0.000 0.452 159 S N 0.845 116.838 115.700 0.488 0.000 3.330 159 S HA -0.285 4.186 4.470 0.000 0.000 0.630 159 S C 1.622 176.015 174.600 -0.346 0.000 2.776 159 S CA 2.226 60.523 58.200 0.163 0.000 3.494 159 S CB -1.853 61.557 63.200 0.350 0.000 0.291 159 S HN 2.712 nan 8.310 nan 0.000 1.451 160 S N 0.920 116.001 115.700 -1.031 0.000 2.370 160 S HA -0.136 4.334 4.470 0.000 0.000 0.226 160 S C 1.857 176.375 174.600 -0.137 0.000 1.033 160 S CA 1.733 59.412 58.200 -0.868 0.000 1.011 160 S CB -0.995 61.682 63.200 -0.872 0.000 0.852 160 S HN 0.687 nan 8.310 nan 0.000 0.457 161 W N 1.753 123.095 121.300 0.069 0.000 2.350 161 W HA 0.090 4.751 4.660 0.000 0.000 0.289 161 W C 2.403 178.985 176.519 0.105 0.000 1.215 161 W CA 0.887 58.328 57.345 0.159 0.000 1.236 161 W CB -0.924 28.550 29.460 0.023 0.000 1.130 161 W HN 0.625 nan 8.180 nan 0.000 0.541 162 G N -2.592 106.352 108.800 0.240 0.000 2.759 162 G HA2 0.105 4.066 3.960 0.000 0.000 0.208 162 G HA3 0.105 4.066 3.960 0.000 0.000 0.208 162 G C 0.293 174.890 174.900 -0.505 0.000 1.076 162 G CA -0.039 44.994 45.100 -0.111 0.000 0.789 162 G HN 0.061 nan 8.290 nan 0.000 0.546 163 F N 0.425 120.481 119.950 0.178 0.000 2.733 163 F HA 0.465 4.993 4.527 0.000 0.000 0.380 163 F C -0.034 175.880 175.800 0.190 0.000 1.324 163 F CA -1.018 57.073 58.000 0.153 0.000 1.178 163 F CB 0.740 39.824 39.000 0.140 0.000 1.093 163 F HN -0.095 nan 8.300 nan 0.000 0.512 164 L N 1.520 122.856 121.223 0.188 0.000 2.439 164 L HA 0.654 4.994 4.340 0.000 0.000 0.269 164 L C 0.243 177.149 176.870 0.060 0.000 1.179 164 L CA 0.296 55.210 54.840 0.123 0.000 0.828 164 L CB 0.461 42.417 42.059 -0.172 0.000 1.106 164 L HN 0.261 nan 8.230 nan 0.000 0.467 165 A N 2.346 125.189 122.820 0.038 0.000 2.686 165 A HA 0.976 5.297 4.320 0.000 0.000 0.263 165 A C 0.034 177.508 177.584 -0.183 0.000 1.264 165 A CA -0.232 51.778 52.037 -0.046 0.000 0.799 165 A CB 0.351 19.353 19.000 0.003 0.000 1.363 165 A HN 1.764 nan 8.150 nan 0.000 0.507 166 G N -1.274 107.421 108.800 -0.174 0.000 2.663 166 G HA2 0.074 4.034 3.960 0.000 0.000 0.686 166 G HA3 0.074 4.034 3.960 0.000 0.000 0.686 166 G C -0.186 174.539 174.900 -0.291 0.000 1.288 166 G CA 0.289 45.241 45.100 -0.245 0.000 0.836 166 G HN 0.698 nan 8.290 nan 0.000 0.584 167 D N 0.222 120.483 120.400 -0.232 0.000 2.157 167 D HA -0.129 4.511 4.640 0.000 0.000 0.191 167 D C 2.203 178.364 176.300 -0.231 0.000 1.004 167 D CA 1.998 55.887 54.000 -0.184 0.000 0.854 167 D CB -0.034 40.695 40.800 -0.118 0.000 0.936 167 D HN 0.723 nan 8.370 nan 0.000 0.446 168 E N -0.148 119.829 120.200 -0.372 0.000 2.106 168 E HA -0.120 4.230 4.350 0.000 0.000 0.192 168 E C 2.282 178.733 176.600 -0.249 0.000 0.984 168 E CA 0.227 56.450 56.400 -0.296 0.000 0.806 168 E CB 0.076 29.572 29.700 -0.341 0.000 0.750 168 E HN 0.235 nan 8.360 nan 0.000 0.458 169 I N 1.629 121.999 120.570 -0.333 0.000 2.179 169 I HA -0.275 3.896 4.170 0.000 0.000 0.242 169 I C 2.453 178.500 176.117 -0.116 0.000 1.088 169 I CA 1.412 62.595 61.300 -0.194 0.000 1.357 169 I CB -0.768 37.101 38.000 -0.218 0.000 1.051 169 I HN 0.096 nan 8.210 nan 0.000 0.409 170 K N 0.907 121.229 120.400 -0.131 0.000 2.009 170 K HA -0.204 4.116 4.320 0.000 0.000 0.210 170 K C 2.195 178.755 176.600 -0.067 0.000 1.049 170 K CA 1.842 58.077 56.287 -0.086 0.000 0.929 170 K CB -0.062 32.386 32.500 -0.086 0.000 0.714 170 K HN 0.250 nan 8.250 nan 0.000 0.440 171 A N 1.252 124.028 122.820 -0.074 0.000 1.883 171 A HA -0.240 4.080 4.320 0.000 0.000 0.217 171 A C 1.975 179.538 177.584 -0.034 0.000 1.186 171 A CA 1.978 53.985 52.037 -0.050 0.000 0.624 171 A CB -0.623 18.345 19.000 -0.052 0.000 0.822 171 A HN 0.611 nan 8.150 nan 0.000 0.444 172 E N -1.061 119.118 120.200 -0.035 0.000 2.338 172 E HA 0.101 4.451 4.350 0.000 0.000 0.197 172 E C 1.077 177.675 176.600 -0.004 0.000 1.007 172 E CA 0.579 56.972 56.400 -0.011 0.000 0.849 172 E CB -0.330 29.369 29.700 -0.002 0.000 0.774 172 E HN 0.789 nan 8.360 nan 0.000 0.506 173 G N 0.601 109.392 108.800 -0.016 0.000 2.198 173 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 173 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 173 G C 0.459 175.365 174.900 0.010 0.000 1.042 173 G CA 0.584 45.679 45.100 -0.009 0.000 0.791 173 G HN 0.260 nan 8.290 nan 0.000 0.502 174 S N -0.136 115.573 115.700 0.014 0.000 2.573 174 S HA 0.607 5.077 4.470 0.000 0.000 0.244 174 S C 1.208 175.832 174.600 0.040 0.000 0.984 174 S CA 0.419 58.644 58.200 0.042 0.000 1.001 174 S CB 0.508 63.749 63.200 0.069 0.000 0.788 174 S HN 1.415 nan 8.310 nan 0.000 0.456 175 A N 2.253 125.087 122.820 0.023 0.000 2.462 175 A HA 0.452 4.772 4.320 0.000 0.000 0.243 175 A C 0.717 178.347 177.584 0.076 0.000 1.076 175 A CA -0.313 51.745 52.037 0.035 0.000 0.773 175 A CB -0.050 18.960 19.000 0.017 0.000 1.010 175 A HN 0.471 nan 8.150 nan 0.000 0.493 176 N N -0.326 118.418 118.700 0.074 0.000 2.783 176 N HA -0.217 4.523 4.740 0.000 0.000 0.247 176 N C 0.985 176.454 175.510 -0.067 0.000 1.089 176 N CA 0.981 54.074 53.050 0.072 0.000 0.690 176 N CB -1.580 37.063 38.487 0.259 0.000 0.991 176 N HN 1.039 nan 8.380 nan 0.000 0.552 177 A N 0.246 122.985 122.820 -0.135 0.000 1.927 177 A HA -0.118 4.202 4.320 0.000 0.000 0.220 177 A C 2.340 179.809 177.584 -0.192 0.000 1.185 177 A CA 2.537 54.515 52.037 -0.097 0.000 0.639 177 A CB -0.956 18.020 19.000 -0.040 0.000 0.820 177 A HN 0.582 nan 8.150 nan 0.000 0.451 178 G N -0.432 108.041 108.800 -0.546 0.000 2.442 178 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 178 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 178 G C 1.516 176.359 174.900 -0.096 0.000 1.141 178 G CA 1.114 46.020 45.100 -0.325 0.000 0.763 178 G HN 0.472 nan 8.290 nan 0.000 0.554 179 L N -0.515 120.641 121.223 -0.112 0.000 2.156 179 L HA 0.052 4.392 4.340 0.000 0.000 0.208 179 L C 2.860 179.566 176.870 -0.273 0.000 1.095 179 L CA 0.881 55.592 54.840 -0.215 0.000 0.770 179 L CB -0.208 41.693 42.059 -0.264 0.000 0.914 179 L HN 0.185 nan 8.230 nan 0.000 0.439 180 K N -0.157 120.182 120.400 -0.103 0.000 2.155 180 K HA -0.118 4.202 4.320 0.000 0.000 0.203 180 K C 1.603 178.225 176.600 0.037 0.000 1.052 180 K CA 0.991 57.282 56.287 0.006 0.000 0.948 180 K CB -0.011 32.576 32.500 0.144 0.000 0.728 180 K HN 0.202 nan 8.250 nan 0.000 0.448 181 D N 1.184 121.622 120.400 0.064 0.000 2.104 181 D HA -0.176 4.464 4.640 0.000 0.000 0.194 181 D C 1.935 178.332 176.300 0.161 0.000 0.994 181 D CA 1.318 55.434 54.000 0.193 0.000 0.830 181 D CB -0.144 40.799 40.800 0.239 0.000 0.959 181 D HN 0.250 nan 8.370 nan 0.000 0.452 182 Q N 0.021 119.811 119.800 -0.016 0.000 2.020 182 Q HA -0.152 4.189 4.340 0.000 0.000 0.202 182 Q C 2.288 178.146 176.000 -0.236 0.000 0.982 182 Q CA 1.190 56.889 55.803 -0.172 0.000 0.838 182 Q CB -0.061 28.535 28.738 -0.235 0.000 0.899 182 Q HN 0.011 nan 8.270 nan 0.000 0.423 183 R N 0.742 121.131 120.500 -0.185 0.000 2.103 183 R HA -0.173 4.168 4.340 0.000 0.000 0.242 183 R C 1.999 178.210 176.300 -0.149 0.000 1.142 183 R CA 1.171 57.143 56.100 -0.214 0.000 0.960 183 R CB -0.635 29.540 30.300 -0.208 0.000 0.858 183 R HN 0.261 nan 8.270 nan 0.000 0.439 184 L N -0.397 120.805 121.223 -0.036 0.000 2.093 184 L HA 0.105 4.445 4.340 0.000 0.000 0.208 184 L C 2.026 178.866 176.870 -0.051 0.000 1.085 184 L CA 2.234 57.099 54.840 0.043 0.000 0.755 184 L CB -1.039 41.162 42.059 0.237 0.000 0.904 184 L HN 0.282 nan 8.230 nan 0.000 0.435 185 G N -0.637 107.974 108.800 -0.315 0.000 2.450 185 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 185 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 185 G C 1.526 176.251 174.900 -0.292 0.000 1.130 185 G CA 1.127 45.806 45.100 -0.701 0.000 0.760 185 G HN 0.424 nan 8.290 nan 0.000 0.557 186 M N -0.268 119.189 119.600 -0.238 0.000 2.132 186 M HA -0.044 4.436 4.480 0.000 0.000 0.263 186 M C 2.770 178.997 176.300 -0.123 0.000 1.065 186 M CA 1.211 56.413 55.300 -0.164 0.000 1.122 186 M CB -0.233 32.250 32.600 -0.196 0.000 1.365 186 M HN 0.231 nan 8.290 nan 0.000 0.411 187 Q N -0.950 118.719 119.800 -0.218 0.000 2.124 187 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 187 Q C 1.805 177.784 176.000 -0.036 0.000 0.977 187 Q CA 1.714 57.289 55.803 -0.379 0.000 0.850 187 Q CB -0.262 28.095 28.738 -0.635 0.000 0.901 187 Q HN 0.642 nan 8.270 nan 0.000 0.429 188 W N 0.378 121.602 121.300 -0.127 0.000 2.358 188 W HA -0.212 4.448 4.660 0.000 0.000 0.303 188 W C 1.811 178.316 176.519 -0.025 0.000 1.208 188 W CA 1.216 58.539 57.345 -0.037 0.000 1.274 188 W CB -0.080 29.338 29.460 -0.070 0.000 1.138 188 W HN -0.156 nan 8.180 nan 0.000 0.515 189 V N 1.307 121.383 119.914 0.270 0.000 2.295 189 V HA -0.323 3.798 4.120 0.000 0.000 0.246 189 V C 2.555 178.666 176.094 0.028 0.000 1.049 189 V CA 2.187 64.579 62.300 0.154 0.000 1.024 189 V CB -1.694 30.197 31.823 0.114 0.000 0.648 189 V HN 0.347 nan 8.190 nan 0.000 0.447 190 A N 0.081 122.933 122.820 0.053 0.000 1.892 190 A HA -0.292 4.028 4.320 0.000 0.000 0.218 190 A C 1.943 179.559 177.584 0.054 0.000 1.188 190 A CA 2.326 54.419 52.037 0.094 0.000 0.631 190 A CB -0.627 18.518 19.000 0.242 0.000 0.822 190 A HN 0.589 nan 8.150 nan 0.000 0.447 191 D N -0.860 119.556 120.400 0.027 0.000 2.289 191 D HA -0.012 4.628 4.640 0.000 0.000 0.207 191 D C 0.912 177.084 176.300 -0.214 0.000 0.966 191 D CA 0.682 54.645 54.000 -0.062 0.000 0.868 191 D CB -0.142 40.637 40.800 -0.035 0.000 0.943 191 D HN 0.516 nan 8.370 nan 0.000 0.514 192 N N -0.106 118.379 118.700 -0.359 0.000 2.143 192 N HA 0.042 4.782 4.740 0.000 0.000 0.222 192 N C 1.326 176.757 175.510 -0.131 0.000 1.264 192 N CA -0.132 52.667 53.050 -0.419 0.000 0.897 192 N CB 1.222 39.116 38.487 -0.989 0.000 1.092 192 N HN 0.032 nan 8.380 nan 0.000 0.516 193 I N 2.077 122.632 120.570 -0.026 0.000 2.676 193 I HA -0.002 4.168 4.170 0.000 0.000 0.259 193 I C 2.140 178.345 176.117 0.146 0.000 1.194 193 I CA 0.539 61.926 61.300 0.146 0.000 1.473 193 I CB -0.091 37.951 38.000 0.070 0.000 1.096 193 I HN 0.029 nan 8.210 nan 0.000 0.443 194 A N 0.329 123.169 122.820 0.033 0.000 2.019 194 A HA -0.092 4.228 4.320 0.000 0.000 0.219 194 A C 2.436 179.998 177.584 -0.037 0.000 1.164 194 A CA 1.499 53.537 52.037 0.002 0.000 0.644 194 A CB -1.002 17.980 19.000 -0.029 0.000 0.805 194 A HN 0.455 nan 8.150 nan 0.000 0.449 195 A N -1.682 121.070 122.820 -0.113 0.000 2.121 195 A HA 0.153 4.473 4.320 0.000 0.000 0.218 195 A C 1.511 178.861 177.584 -0.390 0.000 1.154 195 A CA 1.006 52.873 52.037 -0.284 0.000 0.679 195 A CB -0.586 18.139 19.000 -0.459 0.000 0.795 195 A HN 0.493 nan 8.150 nan 0.000 0.458 196 F N -1.612 118.254 119.950 -0.140 0.000 2.695 196 F HA 0.388 4.915 4.527 0.000 0.000 0.303 196 F C 1.760 177.528 175.800 -0.053 0.000 1.091 196 F CA 0.643 58.555 58.000 -0.146 0.000 1.300 196 F CB 0.566 39.462 39.000 -0.173 0.000 1.071 196 F HN 0.319 nan 8.300 nan 0.000 0.578 197 G N 0.009 108.876 108.800 0.111 0.000 2.184 197 G HA2 -0.107 3.853 3.960 0.000 0.000 0.206 197 G HA3 -0.107 3.853 3.960 0.000 0.000 0.206 197 G C 0.513 175.459 174.900 0.077 0.000 0.995 197 G CA -0.413 44.736 45.100 0.082 0.000 0.651 197 G HN 0.675 nan 8.290 nan 0.000 0.511 198 G N -0.668 108.186 108.800 0.090 0.000 2.488 198 G HA2 0.524 4.485 3.960 0.000 0.000 0.318 198 G HA3 0.524 4.485 3.960 0.000 0.000 0.318 198 G C -1.239 173.684 174.900 0.039 0.000 1.188 198 G CA 0.125 45.263 45.100 0.063 0.000 0.944 198 G HN 0.170 nan 8.290 nan 0.000 0.495 199 D N 0.346 120.762 120.400 0.025 0.000 2.414 199 D HA 0.303 4.943 4.640 0.000 0.000 0.232 199 D C -1.157 175.151 176.300 0.015 0.000 1.070 199 D CA -2.201 51.807 54.000 0.013 0.000 0.839 199 D CB 2.289 43.091 40.800 0.005 0.000 1.079 199 D HN 0.041 nan 8.370 nan 0.000 0.521 200 P HA -0.142 nan 4.420 nan 0.000 0.221 200 P C 0.913 178.223 177.300 0.017 0.000 1.145 200 P CA 1.102 64.214 63.100 0.021 0.000 0.795 200 P CB 0.018 31.730 31.700 0.020 0.000 0.775 201 T N -4.129 110.428 114.554 0.005 0.000 3.129 201 T HA 0.152 4.502 4.350 0.000 0.000 0.251 201 T C 1.013 175.710 174.700 -0.006 0.000 1.117 201 T CA 0.027 62.126 62.100 -0.003 0.000 1.034 201 T CB -0.359 68.503 68.868 -0.011 0.000 0.968 201 T HN 0.105 nan 8.240 nan 0.000 0.526 202 K N 1.640 122.039 120.400 -0.003 0.000 3.205 202 K HA 0.424 4.744 4.320 0.000 0.000 0.202 202 K C -1.046 175.552 176.600 -0.004 0.000 1.160 202 K CA -0.291 55.987 56.287 -0.015 0.000 0.995 202 K CB 1.328 33.814 32.500 -0.022 0.000 1.041 202 K HN 0.176 nan 8.250 nan 0.000 0.507 203 V N 1.234 121.163 119.914 0.025 0.000 2.439 203 V HA 0.217 4.338 4.120 0.000 0.000 0.282 203 V C 0.214 176.344 176.094 0.061 0.000 1.039 203 V CA -0.263 62.064 62.300 0.045 0.000 0.913 203 V CB 1.662 33.531 31.823 0.078 0.000 0.983 203 V HN 0.266 nan 8.190 nan 0.000 0.460 204 T N 6.402 120.967 114.554 0.019 0.000 2.786 204 T HA 0.567 4.917 4.350 0.000 0.000 0.283 204 T C -0.157 174.558 174.700 0.024 0.000 0.992 204 T CA -0.186 61.920 62.100 0.010 0.000 0.954 204 T CB 0.718 69.552 68.868 -0.057 0.000 0.934 204 T HN 0.591 nan 8.240 nan 0.000 0.440 205 I N 1.998 122.542 120.570 -0.044 0.000 2.396 205 I HA 0.842 5.012 4.170 0.000 0.000 0.292 205 I C -0.711 175.441 176.117 0.058 0.000 0.999 205 I CA -0.844 60.400 61.300 -0.093 0.000 1.310 205 I CB 0.654 38.385 38.000 -0.448 0.000 1.404 205 I HN 0.468 nan 8.210 nan 0.000 0.496 206 F N 3.019 122.866 119.950 -0.171 0.000 2.631 206 F HA 1.011 5.538 4.527 0.000 0.000 0.308 206 F C -0.380 175.306 175.800 -0.190 0.000 1.097 206 F CA -1.297 56.629 58.000 -0.125 0.000 0.952 206 F CB 1.280 40.272 39.000 -0.014 0.000 1.307 206 F HN 0.834 nan 8.300 nan 0.000 0.450 207 G N 0.583 109.170 108.800 -0.356 0.000 2.608 207 G HA2 0.511 4.471 3.960 0.000 0.000 0.291 207 G HA3 0.511 4.471 3.960 0.000 0.000 0.291 207 G C -2.497 172.159 174.900 -0.407 0.000 1.425 207 G CA -0.780 43.804 45.100 -0.860 0.000 0.787 207 G HN 0.871 nan 8.290 nan 0.000 0.484 208 E N 0.036 119.936 120.200 -0.500 0.000 2.266 208 E HA 0.614 4.965 4.350 0.000 0.000 0.268 208 E C 0.529 177.004 176.600 -0.209 0.000 0.879 208 E CA 0.325 56.623 56.400 -0.169 0.000 0.762 208 E CB 2.155 31.875 29.700 0.034 0.000 1.199 208 E HN 1.032 nan 8.360 nan 0.000 0.422 209 S N 3.036 118.700 115.700 -0.060 0.000 4.140 209 S HA -0.384 4.086 4.470 0.000 0.000 0.618 209 S C 1.441 176.000 174.600 -0.068 0.000 1.896 209 S CA 2.191 60.460 58.200 0.114 0.000 4.240 209 S CB -1.680 61.607 63.200 0.145 0.000 0.208 209 S HN 1.015 nan 8.310 nan 0.000 0.487 210 A N 1.139 123.767 122.820 -0.320 0.000 1.969 210 A HA 0.249 4.569 4.320 0.000 0.000 0.218 210 A C 2.518 179.711 177.584 -0.652 0.000 1.169 210 A CA 2.215 53.740 52.037 -0.854 0.000 0.635 210 A CB -1.520 16.571 19.000 -1.516 0.000 0.810 210 A HN 1.677 nan 8.150 nan 0.000 0.445 211 G N -0.960 107.520 108.800 -0.533 0.000 2.448 211 G HA2 -0.141 3.820 3.960 0.000 0.000 0.219 211 G HA3 -0.141 3.820 3.960 0.000 0.000 0.219 211 G C 1.826 176.446 174.900 -0.468 0.000 1.127 211 G CA 1.432 46.171 45.100 -0.601 0.000 0.766 211 G HN 0.580 nan 8.290 nan 0.000 0.552 212 S N -0.434 115.072 115.700 -0.323 0.000 2.406 212 S HA 0.072 4.542 4.470 0.000 0.000 0.224 212 S C 2.415 176.906 174.600 -0.183 0.000 1.030 212 S CA 0.718 58.789 58.200 -0.217 0.000 0.958 212 S CB -0.245 62.895 63.200 -0.100 0.000 0.811 212 S HN 0.323 nan 8.310 nan 0.000 0.489 213 M N 1.042 120.562 119.600 -0.133 0.000 2.213 213 M HA -0.058 4.422 4.480 0.000 0.000 0.263 213 M C 2.298 178.543 176.300 -0.092 0.000 1.062 213 M CA 1.192 56.447 55.300 -0.074 0.000 1.105 213 M CB -0.332 32.305 32.600 0.061 0.000 1.385 213 M HN 0.303 nan 8.290 nan 0.000 0.417 214 S N -0.008 115.612 115.700 -0.133 0.000 2.355 214 S HA -0.109 4.361 4.470 0.000 0.000 0.222 214 S C 1.904 176.376 174.600 -0.213 0.000 1.031 214 S CA 1.245 59.325 58.200 -0.201 0.000 0.993 214 S CB -0.335 62.683 63.200 -0.303 0.000 0.859 214 S HN 0.267 nan 8.310 nan 0.000 0.453 215 V N 1.812 121.590 119.914 -0.227 0.000 2.332 215 V HA -0.224 3.896 4.120 0.000 0.000 0.248 215 V C 2.349 178.306 176.094 -0.229 0.000 1.055 215 V CA 2.037 64.194 62.300 -0.239 0.000 1.038 215 V CB -0.627 31.031 31.823 -0.276 0.000 0.651 215 V HN 0.420 nan 8.190 nan 0.000 0.450 216 M N -0.008 119.437 119.600 -0.259 0.000 2.108 216 M HA -0.180 4.300 4.480 0.000 0.000 0.261 216 M C 2.148 178.350 176.300 -0.163 0.000 1.066 216 M CA 1.987 57.115 55.300 -0.288 0.000 1.107 216 M CB -1.001 31.389 32.600 -0.351 0.000 1.356 216 M HN 0.422 nan 8.290 nan 0.000 0.406 217 C N -0.329 118.873 119.300 -0.163 0.000 2.413 217 C HA -0.167 4.293 4.460 0.000 0.000 0.277 217 C C 2.660 177.603 174.990 -0.078 0.000 1.265 217 C CA 0.918 59.866 59.018 -0.117 0.000 1.752 217 C CB -1.739 25.877 27.740 -0.207 0.000 1.998 217 C HN 0.548 nan 8.230 nan 0.000 0.489 218 H N 0.105 119.126 119.070 -0.082 0.000 2.423 218 H HA 0.053 4.609 4.556 0.000 0.000 0.297 218 H C 2.183 177.636 175.328 0.207 0.000 1.075 218 H CA 1.256 57.275 56.048 -0.049 0.000 1.342 218 H CB -0.244 29.338 29.762 -0.300 0.000 1.395 218 H HN 0.502 nan 8.280 nan 0.000 0.530 219 I N 0.461 121.177 120.570 0.243 0.000 2.315 219 I HA -0.220 3.951 4.170 0.000 0.000 0.248 219 I C 1.929 178.258 176.117 0.354 0.000 1.117 219 I CA 0.892 62.394 61.300 0.338 0.000 1.404 219 I CB -0.016 38.070 38.000 0.143 0.000 1.071 219 I HN 0.112 nan 8.210 nan 0.000 0.419 220 L N -0.944 120.442 121.223 0.272 0.000 2.509 220 L HA -0.013 4.327 4.340 0.000 0.000 0.222 220 L C 1.089 178.126 176.870 0.279 0.000 1.123 220 L CA -0.216 54.779 54.840 0.259 0.000 0.856 220 L CB -0.331 41.831 42.059 0.170 0.000 0.985 220 L HN 0.340 nan 8.230 nan 0.000 0.456 221 W N 3.073 124.431 121.300 0.097 0.000 2.257 221 W HA -0.134 4.526 4.660 0.000 0.000 0.337 221 W C 0.321 176.894 176.519 0.089 0.000 1.321 221 W CA 0.305 57.698 57.345 0.079 0.000 1.267 221 W CB 0.340 29.870 29.460 0.116 0.000 1.187 221 W HN 0.338 nan 8.180 nan 0.000 0.565 222 N N 4.071 122.671 118.700 -0.167 0.000 2.727 222 N HA -0.245 4.496 4.740 0.000 0.000 0.249 222 N C -0.274 175.232 175.510 -0.006 0.000 1.048 222 N CA 1.936 54.904 53.050 -0.136 0.000 0.714 222 N CB -1.549 36.916 38.487 -0.037 0.000 0.959 222 N HN 0.458 nan 8.380 nan 0.000 0.544 223 D N -1.612 118.790 120.400 0.003 0.000 2.751 223 D HA -0.179 4.461 4.640 0.000 0.000 0.233 223 D C 1.128 177.473 176.300 0.074 0.000 1.149 223 D CA 2.290 56.308 54.000 0.030 0.000 0.682 223 D CB -1.413 39.380 40.800 -0.012 0.000 1.068 223 D HN 0.933 nan 8.370 nan 0.000 0.429 224 G N 0.177 109.070 108.800 0.155 0.000 2.131 224 G HA2 -0.288 3.673 3.960 0.000 0.000 0.223 224 G HA3 -0.288 3.673 3.960 0.000 0.000 0.223 224 G C -0.193 174.801 174.900 0.157 0.000 0.990 224 G CA 0.131 45.353 45.100 0.203 0.000 0.671 224 G HN 0.532 nan 8.290 nan 0.000 0.521 225 D N 1.053 121.534 120.400 0.135 0.000 2.428 225 D HA 0.381 5.021 4.640 0.000 0.000 0.221 225 D C 1.265 177.637 176.300 0.121 0.000 1.123 225 D CA -0.400 53.659 54.000 0.098 0.000 0.869 225 D CB 0.054 40.899 40.800 0.076 0.000 1.032 225 D HN 0.242 nan 8.370 nan 0.000 0.506 226 N N 2.196 120.915 118.700 0.033 0.000 2.279 226 N HA -0.012 4.729 4.740 0.000 0.000 0.226 226 N C -0.438 175.016 175.510 -0.093 0.000 1.126 226 N CA -0.399 52.607 53.050 -0.073 0.000 0.846 226 N CB -0.081 38.125 38.487 -0.467 0.000 1.050 226 N HN 0.296 nan 8.380 nan 0.000 0.502 227 T N -1.979 112.580 114.554 0.008 0.000 2.909 227 T HA 0.377 4.728 4.350 0.000 0.000 0.286 227 T C -0.953 173.839 174.700 0.153 0.000 1.002 227 T CA -0.615 61.506 62.100 0.035 0.000 1.074 227 T CB 1.526 70.404 68.868 0.018 0.000 0.984 227 T HN 0.208 nan 8.240 nan 0.000 0.495 228 Y N 1.205 121.495 120.300 -0.017 0.000 2.396 228 Y HA 0.389 4.939 4.550 0.000 0.000 0.332 228 Y C 0.027 175.924 175.900 -0.005 0.000 1.034 228 Y CA -1.499 56.605 58.100 0.007 0.000 1.057 228 Y CB 1.340 39.808 38.460 0.014 0.000 1.220 228 Y HN 0.962 nan 8.280 nan 0.000 0.440 229 K N 4.834 125.000 120.400 -0.391 0.000 3.257 229 K HA -0.199 4.121 4.320 0.000 0.000 0.270 229 K C 0.824 177.325 176.600 -0.166 0.000 0.984 229 K CA 1.058 57.127 56.287 -0.364 0.000 0.739 229 K CB -1.543 30.616 32.500 -0.568 0.000 1.351 229 K HN 1.451 nan 8.250 nan 0.000 0.463 230 G N -0.108 108.637 108.800 -0.093 0.000 2.168 230 G HA2 -0.359 3.601 3.960 0.000 0.000 0.257 230 G HA3 -0.359 3.601 3.960 0.000 0.000 0.257 230 G C -0.120 174.755 174.900 -0.041 0.000 0.997 230 G CA 1.188 46.255 45.100 -0.054 0.000 0.708 230 G HN 0.415 nan 8.290 nan 0.000 0.520 231 K N -0.365 120.016 120.400 -0.032 0.000 2.443 231 K HA 0.510 4.830 4.320 0.000 0.000 0.251 231 K C -3.019 173.570 176.600 -0.020 0.000 0.972 231 K CA -2.292 53.981 56.287 -0.024 0.000 0.833 231 K CB 2.634 35.123 32.500 -0.017 0.000 1.317 231 K HN -0.104 nan 8.250 nan 0.000 0.441 232 P HA 0.165 nan 4.420 nan 0.000 0.279 232 P C 0.223 177.454 177.300 -0.116 0.000 1.239 232 P CA -0.221 62.799 63.100 -0.132 0.000 0.789 232 P CB 0.626 32.223 31.700 -0.171 0.000 0.933 233 L N 2.292 123.403 121.223 -0.187 0.000 2.291 233 L HA 0.041 4.381 4.340 0.000 0.000 0.214 233 L C 0.338 177.219 176.870 0.018 0.000 1.120 233 L CA 1.140 55.942 54.840 -0.063 0.000 0.799 233 L CB -0.394 41.653 42.059 -0.021 0.000 0.925 233 L HN 0.462 nan 8.230 nan 0.000 0.446 234 F N -3.283 116.664 119.950 -0.004 0.000 2.665 234 F HA 0.349 4.876 4.527 0.000 0.000 0.308 234 F C 0.543 176.343 175.800 0.000 0.000 1.112 234 F CA -1.373 56.616 58.000 -0.019 0.000 0.972 234 F CB 0.780 39.755 39.000 -0.042 0.000 1.295 234 F HN -0.175 nan 8.300 nan 0.000 0.440 235 R N 1.499 122.099 120.500 0.167 0.000 2.365 235 R HA 0.836 5.177 4.340 0.000 0.000 0.223 235 R C -0.428 175.940 176.300 0.114 0.000 0.899 235 R CA 0.517 56.664 56.100 0.079 0.000 1.059 235 R CB 0.655 30.954 30.300 -0.000 0.000 1.086 235 R HN 0.967 nan 8.270 nan 0.000 0.522 236 A N -0.008 122.922 122.820 0.183 0.000 2.601 236 A HA 0.683 5.003 4.320 0.000 0.000 0.291 236 A C -1.317 176.378 177.584 0.184 0.000 1.075 236 A CA -0.376 51.748 52.037 0.144 0.000 0.671 236 A CB 1.486 20.382 19.000 -0.173 0.000 1.277 236 A HN 0.252 nan 8.150 nan 0.000 0.417 237 G N -0.300 108.636 108.800 0.227 0.000 2.719 237 G HA2 0.620 4.581 3.960 0.000 0.000 0.298 237 G HA3 0.620 4.581 3.960 0.000 0.000 0.298 237 G C -1.456 173.495 174.900 0.086 0.000 1.411 237 G CA -0.412 44.727 45.100 0.066 0.000 0.991 237 G HN 0.712 nan 8.290 nan 0.000 0.509 238 I N 1.527 122.096 120.570 -0.001 0.000 2.418 238 I HA 0.374 4.544 4.170 0.000 0.000 0.287 238 I C -0.288 175.790 176.117 -0.066 0.000 1.008 238 I CA -0.526 60.708 61.300 -0.110 0.000 1.104 238 I CB 2.203 40.009 38.000 -0.323 0.000 1.264 238 I HN 0.198 nan 8.210 nan 0.000 0.438 239 M N 6.148 125.713 119.600 -0.059 0.000 2.036 239 M HA 0.323 4.803 4.480 0.000 0.000 0.337 239 M C -0.723 175.620 176.300 0.072 0.000 1.012 239 M CA -0.384 54.888 55.300 -0.047 0.000 0.962 239 M CB 1.184 33.700 32.600 -0.139 0.000 1.423 239 M HN 0.463 nan 8.290 nan 0.000 0.405 240 Q N 2.080 121.966 119.800 0.143 0.000 2.472 240 Q HA 0.287 4.627 4.340 0.000 0.000 0.227 240 Q C -0.462 175.610 176.000 0.120 0.000 1.156 240 Q CA -0.254 55.707 55.803 0.263 0.000 0.924 240 Q CB 0.461 29.388 28.738 0.314 0.000 1.354 240 Q HN 0.774 nan 8.270 nan 0.000 0.525 241 S N 1.239 117.005 115.700 0.109 0.000 3.772 241 S HA 0.014 4.484 4.470 0.000 0.000 0.595 241 S C -0.092 174.714 174.600 0.344 0.000 0.670 241 S CA 0.234 58.538 58.200 0.174 0.000 1.415 241 S CB -1.150 62.070 63.200 0.033 0.000 0.866 241 S HN 1.085 nan 8.310 nan 0.000 0.842 242 G N -0.173 108.828 108.800 0.336 0.000 2.220 242 G HA2 0.629 4.589 3.960 0.000 0.000 0.232 242 G HA3 0.629 4.589 3.960 0.000 0.000 0.232 242 G C -0.479 174.421 174.900 0.000 0.000 1.680 242 G CA 0.234 45.490 45.100 0.261 0.000 0.922 242 G HN 1.380 nan 8.290 nan 0.000 0.723 243 A N 2.204 124.981 122.820 -0.072 0.000 3.426 243 A HA 0.972 5.292 4.320 0.000 0.000 0.185 243 A C 0.436 177.880 177.584 -0.234 0.000 1.057 243 A CA -0.258 51.641 52.037 -0.231 0.000 1.261 243 A CB -0.058 18.821 19.000 -0.201 0.000 1.676 243 A HN 0.983 nan 8.150 nan 0.000 0.658 244 M N 0.750 120.185 119.600 -0.275 0.000 2.240 244 M HA 0.370 4.850 4.480 0.000 0.000 0.333 244 M C -0.395 175.845 176.300 -0.100 0.000 1.110 244 M CA 0.280 55.437 55.300 -0.238 0.000 1.173 244 M CB 0.756 33.087 32.600 -0.448 0.000 1.458 244 M HN 0.197 nan 8.290 nan 0.000 0.458 245 V N 4.149 124.002 119.914 -0.102 0.000 2.432 245 V HA 0.308 4.429 4.120 0.000 0.000 0.275 245 V C -1.895 174.086 176.094 -0.188 0.000 1.043 245 V CA -1.193 61.034 62.300 -0.122 0.000 0.925 245 V CB 0.926 32.648 31.823 -0.169 0.000 0.985 245 V HN 0.707 nan 8.190 nan 0.000 0.466 246 P HA 0.197 nan 4.420 nan 0.000 0.219 246 P C -0.429 176.448 177.300 -0.705 0.000 1.832 246 P CA -0.027 62.812 63.100 -0.436 0.000 1.014 246 P CB 0.148 31.870 31.700 0.036 0.000 1.939 247 S N 0.270 115.407 115.700 -0.939 0.000 2.542 247 S HA 0.482 4.953 4.470 0.000 0.000 0.293 247 S C -0.372 173.983 174.600 -0.408 0.000 1.089 247 S CA -0.855 57.054 58.200 -0.484 0.000 0.961 247 S CB 1.337 64.378 63.200 -0.264 0.000 1.062 247 S HN -0.048 nan 8.310 nan 0.000 0.483 248 D N 1.692 122.063 120.400 -0.047 0.000 2.368 248 D HA 0.467 5.107 4.640 0.000 0.000 0.240 248 D C 0.801 177.106 176.300 0.010 0.000 1.169 248 D CA 0.173 54.216 54.000 0.072 0.000 0.906 248 D CB 0.624 41.513 40.800 0.149 0.000 1.187 248 D HN 0.888 nan 8.370 nan 0.000 0.435 249 A N 0.869 123.704 122.820 0.024 0.000 2.492 249 A HA -0.008 4.312 4.320 0.000 0.000 0.236 249 A C 1.629 179.215 177.584 0.002 0.000 1.078 249 A CA -0.270 51.768 52.037 0.002 0.000 0.773 249 A CB 0.259 19.262 19.000 0.005 0.000 1.023 249 A HN 0.450 nan 8.150 nan 0.000 0.504 250 V N 0.710 120.616 119.914 -0.013 0.000 2.453 250 V HA -0.156 3.964 4.120 0.000 0.000 0.252 250 V C 1.340 177.417 176.094 -0.028 0.000 1.068 250 V CA 2.747 65.037 62.300 -0.017 0.000 1.070 250 V CB -0.661 31.147 31.823 -0.024 0.000 0.664 250 V HN 0.993 nan 8.190 nan 0.000 0.461 251 D N -0.995 119.389 120.400 -0.026 0.000 2.587 251 D HA 0.241 4.882 4.640 0.000 0.000 0.233 251 D C 0.622 176.923 176.300 0.001 0.000 1.213 251 D CA 0.435 54.416 54.000 -0.032 0.000 0.827 251 D CB 0.005 40.778 40.800 -0.045 0.000 1.006 251 D HN 0.404 nan 8.370 nan 0.000 0.490 252 G N 0.756 109.573 108.800 0.028 0.000 2.510 252 G HA2 0.381 4.341 3.960 0.000 0.000 0.280 252 G HA3 0.381 4.341 3.960 0.000 0.000 0.280 252 G C 1.167 176.115 174.900 0.080 0.000 1.386 252 G CA -0.320 44.819 45.100 0.065 0.000 1.047 252 G HN 0.192 nan 8.290 nan 0.000 0.527 253 I N -2.848 117.791 120.570 0.115 0.000 2.179 253 I HA -0.090 4.080 4.170 0.000 0.000 0.242 253 I C 2.256 178.471 176.117 0.163 0.000 1.088 253 I CA 1.574 62.942 61.300 0.112 0.000 1.357 253 I CB -0.434 37.619 38.000 0.089 0.000 1.051 253 I HN 0.372 nan 8.210 nan 0.000 0.409 254 Y N 2.115 122.419 120.300 0.006 0.000 2.395 254 Y HA 0.221 4.772 4.550 0.000 0.000 0.293 254 Y C 2.489 178.380 175.900 -0.014 0.000 1.123 254 Y CA 0.690 58.781 58.100 -0.015 0.000 1.227 254 Y CB -0.717 37.727 38.460 -0.027 0.000 1.012 254 Y HN 0.232 nan 8.280 nan 0.000 0.552 255 G N -0.276 108.538 108.800 0.024 0.000 2.418 255 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 255 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 255 G C 1.538 176.419 174.900 -0.032 0.000 1.158 255 G CA 1.067 46.141 45.100 -0.044 0.000 0.771 255 G HN 0.428 nan 8.290 nan 0.000 0.545 256 N N -0.081 118.620 118.700 0.001 0.000 2.142 256 N HA -0.051 4.689 4.740 0.000 0.000 0.186 256 N C 2.071 177.616 175.510 0.059 0.000 1.023 256 N CA 1.160 54.236 53.050 0.044 0.000 0.852 256 N CB -0.115 38.394 38.487 0.036 0.000 0.998 256 N HN 0.464 nan 8.380 nan 0.000 0.424 257 E N 0.485 120.677 120.200 -0.013 0.000 2.051 257 E HA -0.161 4.189 4.350 0.000 0.000 0.192 257 E C 1.629 178.143 176.600 -0.143 0.000 0.991 257 E CA 0.890 57.260 56.400 -0.050 0.000 0.799 257 E CB 0.129 29.823 29.700 -0.011 0.000 0.748 257 E HN 0.251 nan 8.360 nan 0.000 0.449 258 I N 0.787 121.174 120.570 -0.305 0.000 2.286 258 I HA -0.226 3.944 4.170 0.000 0.000 0.248 258 I C 2.278 178.328 176.117 -0.112 0.000 1.115 258 I CA 0.981 62.096 61.300 -0.308 0.000 1.392 258 I CB -1.122 36.552 38.000 -0.543 0.000 1.065 258 I HN 0.211 nan 8.210 nan 0.000 0.418 259 F N 2.630 122.485 119.950 -0.159 0.000 2.095 259 F HA -0.272 4.256 4.527 0.000 0.000 0.298 259 F C 2.206 177.946 175.800 -0.100 0.000 1.104 259 F CA 1.929 59.856 58.000 -0.121 0.000 1.232 259 F CB -0.350 38.580 39.000 -0.117 0.000 0.987 259 F HN 0.110 nan 8.300 nan 0.000 0.475 260 D N 0.287 120.594 120.400 -0.155 0.000 2.117 260 D HA -0.170 4.470 4.640 0.000 0.000 0.197 260 D C 2.246 178.421 176.300 -0.209 0.000 0.987 260 D CA 1.391 55.272 54.000 -0.199 0.000 0.829 260 D CB -0.708 40.069 40.800 -0.039 0.000 0.961 260 D HN 0.338 nan 8.370 nan 0.000 0.460 261 L N 0.552 121.683 121.223 -0.153 0.000 2.017 261 L HA -0.083 4.257 4.340 0.000 0.000 0.208 261 L C 2.126 178.910 176.870 -0.142 0.000 1.073 261 L CA 1.313 56.080 54.840 -0.120 0.000 0.745 261 L CB -0.789 41.214 42.059 -0.093 0.000 0.894 261 L HN 0.012 nan 8.230 nan 0.000 0.432 262 L N -0.021 121.097 121.223 -0.176 0.000 2.017 262 L HA -0.101 4.239 4.340 0.000 0.000 0.208 262 L C 2.503 179.229 176.870 -0.241 0.000 1.073 262 L CA 2.140 56.876 54.840 -0.173 0.000 0.745 262 L CB -1.023 40.938 42.059 -0.163 0.000 0.894 262 L HN 0.290 nan 8.230 nan 0.000 0.432 263 A N -1.344 121.235 122.820 -0.401 0.000 1.902 263 A HA -0.195 4.125 4.320 0.000 0.000 0.217 263 A C 2.364 179.824 177.584 -0.207 0.000 1.181 263 A CA 2.037 53.850 52.037 -0.373 0.000 0.623 263 A CB -0.981 17.669 19.000 -0.583 0.000 0.818 263 A HN 0.557 nan 8.150 nan 0.000 0.443 264 S N 0.692 116.289 115.700 -0.172 0.000 2.382 264 S HA -0.143 4.327 4.470 0.000 0.000 0.228 264 S C 1.798 176.353 174.600 -0.075 0.000 1.027 264 S CA 1.290 59.429 58.200 -0.102 0.000 0.991 264 S CB -0.432 62.720 63.200 -0.080 0.000 0.823 264 S HN 0.660 nan 8.310 nan 0.000 0.469 265 N N 1.756 120.409 118.700 -0.079 0.000 2.331 265 N HA 0.066 4.807 4.740 0.000 0.000 0.180 265 N C 1.485 176.970 175.510 -0.043 0.000 1.019 265 N CA 1.031 54.052 53.050 -0.049 0.000 0.881 265 N CB -0.329 38.134 38.487 -0.040 0.000 0.972 265 N HN 0.442 nan 8.380 nan 0.000 0.435 266 A N -0.132 122.651 122.820 -0.062 0.000 2.218 266 A HA 0.403 4.724 4.320 0.000 0.000 0.209 266 A C 1.288 178.854 177.584 -0.030 0.000 1.168 266 A CA 0.740 52.752 52.037 -0.041 0.000 0.804 266 A CB -0.143 18.827 19.000 -0.050 0.000 0.834 266 A HN 0.281 nan 8.150 nan 0.000 0.482 267 G N -2.564 106.213 108.800 -0.039 0.000 2.164 267 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 267 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 267 G C 0.230 175.113 174.900 -0.028 0.000 1.031 267 G CA 0.012 45.096 45.100 -0.026 0.000 0.730 267 G HN 0.647 nan 8.290 nan 0.000 0.501 268 c N 0.325 118.895 118.600 -0.051 0.000 3.115 268 c HA 0.536 5.106 4.570 0.000 0.000 0.277 268 c C 2.467 176.519 174.090 -0.063 0.000 1.460 268 c CA 0.331 56.630 56.329 -0.050 0.000 1.789 268 c CB -0.335 42.136 42.510 -0.064 0.000 2.674 268 c HN 0.817 nan 8.230 nan 0.000 0.582 269 G N 0.763 109.527 108.800 -0.060 0.000 2.432 269 G HA2 -0.130 3.831 3.960 0.000 0.000 0.219 269 G HA3 -0.130 3.831 3.960 0.000 0.000 0.219 269 G C 1.479 176.360 174.900 -0.031 0.000 1.135 269 G CA 1.049 46.114 45.100 -0.057 0.000 0.767 269 G HN 0.527 nan 8.290 nan 0.000 0.550 270 S N 0.279 115.968 115.700 -0.019 0.000 2.572 270 S HA 0.575 5.045 4.470 0.000 0.000 0.228 270 S C 1.005 175.606 174.600 0.001 0.000 0.963 270 S CA -0.051 58.145 58.200 -0.007 0.000 0.939 270 S CB 0.349 63.547 63.200 -0.005 0.000 0.804 270 S HN 0.616 nan 8.310 nan 0.000 0.480 271 A N 1.019 123.840 122.820 0.001 0.000 2.407 271 A HA 0.460 4.780 4.320 0.000 0.000 0.248 271 A C 1.198 178.797 177.584 0.025 0.000 1.082 271 A CA -0.328 51.718 52.037 0.014 0.000 0.785 271 A CB 0.291 19.302 19.000 0.019 0.000 1.020 271 A HN 0.309 nan 8.150 nan 0.000 0.489 272 S N 0.240 115.957 115.700 0.029 0.000 2.414 272 S HA -0.026 4.444 4.470 0.000 0.000 0.227 272 S C 0.512 175.140 174.600 0.047 0.000 1.022 272 S CA 0.969 59.189 58.200 0.033 0.000 0.958 272 S CB 0.028 63.243 63.200 0.026 0.000 0.797 272 S HN 0.818 nan 8.310 nan 0.000 0.493 273 D N 0.897 121.329 120.400 0.053 0.000 2.461 273 D HA 0.266 4.906 4.640 0.000 0.000 0.240 273 D C 0.252 176.607 176.300 0.091 0.000 1.094 273 D CA -0.197 53.845 54.000 0.070 0.000 0.868 273 D CB 0.829 41.664 40.800 0.058 0.000 1.062 273 D HN 0.021 nan 8.370 nan 0.000 0.530 274 K N 2.249 122.731 120.400 0.138 0.000 2.217 274 K HA -0.055 4.266 4.320 0.000 0.000 0.202 274 K C 1.625 178.338 176.600 0.187 0.000 1.051 274 K CA 0.292 56.664 56.287 0.143 0.000 0.952 274 K CB 0.478 33.081 32.500 0.171 0.000 0.736 274 K HN 0.276 nan 8.250 nan 0.000 0.453 275 L N 1.036 122.400 121.223 0.234 0.000 2.056 275 L HA -0.086 4.254 4.340 0.000 0.000 0.207 275 L C 2.314 179.303 176.870 0.199 0.000 1.078 275 L CA 1.544 56.523 54.840 0.231 0.000 0.749 275 L CB -0.952 41.212 42.059 0.175 0.000 0.901 275 L HN 0.104 nan 8.230 nan 0.000 0.433 276 A N -1.694 121.207 122.820 0.135 0.000 1.902 276 A HA -0.291 4.030 4.320 0.000 0.000 0.217 276 A C 2.584 180.224 177.584 0.094 0.000 1.181 276 A CA 1.804 53.902 52.037 0.102 0.000 0.623 276 A CB -1.443 17.601 19.000 0.073 0.000 0.818 276 A HN 0.565 nan 8.150 nan 0.000 0.443 277 c N -0.566 118.086 118.600 0.086 0.000 2.432 277 c HA -0.040 4.531 4.570 0.000 0.000 0.277 277 c C 2.630 176.769 174.090 0.082 0.000 1.249 277 c CA 1.219 57.587 56.329 0.065 0.000 1.725 277 c CB -1.558 40.976 42.510 0.040 0.000 2.028 277 c HN 0.588 nan 8.230 nan 0.000 0.477 278 L N 0.149 121.448 121.223 0.128 0.000 2.141 278 L HA -0.069 4.271 4.340 0.000 0.000 0.209 278 L C 2.862 179.860 176.870 0.214 0.000 1.094 278 L CA 1.389 56.343 54.840 0.189 0.000 0.763 278 L CB -0.576 41.642 42.059 0.265 0.000 0.908 278 L HN 0.317 nan 8.230 nan 0.000 0.437 279 R N -0.378 120.235 120.500 0.188 0.000 2.280 279 R HA -0.043 4.297 4.340 0.000 0.000 0.207 279 R C 2.205 178.531 176.300 0.044 0.000 1.043 279 R CA 0.796 56.940 56.100 0.073 0.000 1.006 279 R CB -0.310 30.031 30.300 0.069 0.000 0.885 279 R HN 0.388 nan 8.270 nan 0.000 0.467 280 G N 0.909 109.744 108.800 0.058 0.000 2.453 280 G HA2 -0.051 3.909 3.960 0.000 0.000 0.215 280 G HA3 -0.051 3.909 3.960 0.000 0.000 0.215 280 G C 0.723 175.645 174.900 0.038 0.000 1.147 280 G CA 0.326 45.450 45.100 0.041 0.000 0.802 280 G HN 0.193 nan 8.290 nan 0.000 0.535 281 V N 0.613 120.555 119.914 0.046 0.000 3.096 281 V HA 0.537 4.657 4.120 0.000 0.000 0.306 281 V C 0.670 176.792 176.094 0.046 0.000 1.088 281 V CA -0.670 61.655 62.300 0.042 0.000 1.129 281 V CB 0.960 32.807 31.823 0.041 0.000 1.014 281 V HN 0.386 nan 8.190 nan 0.000 0.486 282 S N 2.148 117.874 115.700 0.045 0.000 2.600 282 S HA 0.141 4.611 4.470 0.000 0.000 0.265 282 S C 1.405 176.051 174.600 0.077 0.000 1.325 282 S CA 0.456 58.686 58.200 0.050 0.000 1.002 282 S CB 0.970 64.195 63.200 0.042 0.000 0.921 282 S HN 1.242 nan 8.310 nan 0.000 0.554 283 S N 0.608 116.357 115.700 0.083 0.000 2.370 283 S HA -0.152 4.319 4.470 0.000 0.000 0.226 283 S C 1.330 176.019 174.600 0.149 0.000 1.033 283 S CA 1.733 60.010 58.200 0.128 0.000 1.011 283 S CB -0.950 62.301 63.200 0.086 0.000 0.852 283 S HN 0.781 nan 8.310 nan 0.000 0.457 284 D N 0.415 120.875 120.400 0.101 0.000 2.117 284 D HA -0.040 4.600 4.640 0.000 0.000 0.198 284 D C 2.095 178.453 176.300 0.097 0.000 0.982 284 D CA 1.390 55.448 54.000 0.097 0.000 0.828 284 D CB -0.872 39.966 40.800 0.065 0.000 0.967 284 D HN 0.388 nan 8.370 nan 0.000 0.464 285 T N 1.338 115.937 114.554 0.076 0.000 2.708 285 T HA -0.146 4.204 4.350 0.000 0.000 0.266 285 T C 1.891 176.626 174.700 0.058 0.000 1.037 285 T CA 0.557 62.691 62.100 0.056 0.000 1.146 285 T CB -0.322 68.570 68.868 0.042 0.000 0.865 285 T HN 0.021 nan 8.240 nan 0.000 0.435 286 L N 1.324 122.596 121.223 0.081 0.000 2.046 286 L HA 0.001 4.341 4.340 0.000 0.000 0.208 286 L C 2.448 179.349 176.870 0.051 0.000 1.077 286 L CA 1.863 56.728 54.840 0.042 0.000 0.747 286 L CB -0.725 41.390 42.059 0.092 0.000 0.896 286 L HN 0.298 nan 8.230 nan 0.000 0.432 287 E N -0.873 119.483 120.200 0.260 0.000 2.077 287 E HA -0.251 4.099 4.350 0.000 0.000 0.193 287 E C 1.628 178.343 176.600 0.192 0.000 0.989 287 E CA 1.569 58.191 56.400 0.370 0.000 0.800 287 E CB 0.003 29.930 29.700 0.378 0.000 0.746 287 E HN 0.531 nan 8.360 nan 0.000 0.452 288 D N 0.147 120.622 120.400 0.126 0.000 2.117 288 D HA -0.100 4.540 4.640 0.000 0.000 0.198 288 D C 1.793 178.127 176.300 0.058 0.000 0.982 288 D CA 1.405 55.458 54.000 0.088 0.000 0.828 288 D CB -0.275 40.565 40.800 0.067 0.000 0.967 288 D HN 0.305 nan 8.370 nan 0.000 0.464 289 A N -0.013 122.822 122.820 0.025 0.000 1.933 289 A HA -0.171 4.149 4.320 0.000 0.000 0.218 289 A C 2.288 179.867 177.584 -0.008 0.000 1.175 289 A CA 1.953 53.986 52.037 -0.007 0.000 0.628 289 A CB -0.870 18.104 19.000 -0.043 0.000 0.814 289 A HN 0.213 nan 8.150 nan 0.000 0.444 290 T N 0.686 115.219 114.554 -0.035 0.000 2.777 290 T HA -0.091 4.259 4.350 0.000 0.000 0.266 290 T C 1.582 176.351 174.700 0.115 0.000 1.040 290 T CA 1.304 63.388 62.100 -0.027 0.000 1.141 290 T CB -0.363 68.359 68.868 -0.244 0.000 0.868 290 T HN 0.458 nan 8.240 nan 0.000 0.444 291 N N 1.916 120.695 118.700 0.131 0.000 2.609 291 N HA 0.009 4.749 4.740 0.000 0.000 0.190 291 N C 0.749 176.330 175.510 0.119 0.000 1.157 291 N CA 0.370 53.513 53.050 0.155 0.000 0.918 291 N CB -0.160 38.418 38.487 0.151 0.000 0.978 291 N HN 0.321 nan 8.380 nan 0.000 0.448 292 N N -0.214 118.539 118.700 0.090 0.000 2.203 292 N HA 0.012 4.752 4.740 0.000 0.000 0.207 292 N C -0.045 175.506 175.510 0.068 0.000 1.130 292 N CA 0.123 53.213 53.050 0.067 0.000 0.861 292 N CB 0.645 39.154 38.487 0.038 0.000 1.005 292 N HN 0.216 nan 8.380 nan 0.000 0.507 293 T N -1.067 113.548 114.554 0.102 0.000 2.925 293 T HA 0.472 4.822 4.350 0.000 0.000 0.285 293 T C -2.845 171.936 174.700 0.134 0.000 1.021 293 T CA -2.041 60.113 62.100 0.090 0.000 1.042 293 T CB 2.320 71.243 68.868 0.093 0.000 1.037 293 T HN -0.129 nan 8.240 nan 0.000 0.481 294 P HA 0.250 nan 4.420 nan 0.000 0.268 294 P C 0.359 177.796 177.300 0.228 0.000 1.204 294 P CA 0.040 63.238 63.100 0.163 0.000 0.768 294 P CB 0.412 32.206 31.700 0.157 0.000 0.842 295 G N 2.168 111.125 108.800 0.260 0.000 2.504 295 G HA2 0.316 4.276 3.960 0.000 0.000 0.288 295 G HA3 0.316 4.276 3.960 0.000 0.000 0.288 295 G C 0.543 175.668 174.900 0.375 0.000 1.182 295 G CA -0.759 44.557 45.100 0.360 0.000 0.894 295 G HN 0.477 nan 8.290 nan 0.000 0.521 296 F N -0.575 119.541 119.950 0.277 0.000 2.365 296 F HA 0.151 4.678 4.527 0.000 0.000 0.300 296 F C 1.538 177.522 175.800 0.307 0.000 1.090 296 F CA 0.451 58.618 58.000 0.278 0.000 1.408 296 F CB -0.378 38.814 39.000 0.320 0.000 1.060 296 F HN 0.175 nan 8.300 nan 0.000 0.534 297 L N 0.385 121.529 121.223 -0.132 0.000 2.611 297 L HA 0.434 4.774 4.340 0.000 0.000 0.229 297 L C 1.351 178.253 176.870 0.053 0.000 1.137 297 L CA -0.175 54.621 54.840 -0.074 0.000 0.901 297 L CB -0.870 41.083 42.059 -0.176 0.000 1.098 297 L HN 0.248 nan 8.230 nan 0.000 0.456 298 A N -0.855 122.035 122.820 0.118 0.000 2.259 298 A HA 0.056 4.377 4.320 0.000 0.000 0.278 298 A C 0.755 178.454 177.584 0.191 0.000 1.107 298 A CA -0.226 51.902 52.037 0.151 0.000 0.828 298 A CB 0.038 19.140 19.000 0.170 0.000 1.111 298 A HN 0.258 nan 8.150 nan 0.000 0.498 299 Y N 0.862 121.213 120.300 0.084 0.000 2.298 299 Y HA -0.253 4.298 4.550 0.000 0.000 0.287 299 Y C 2.592 178.602 175.900 0.184 0.000 1.164 299 Y CA 2.542 60.711 58.100 0.114 0.000 1.229 299 Y CB -0.227 38.282 38.460 0.082 0.000 0.977 299 Y HN 0.623 nan 8.280 nan 0.000 0.538 300 S N -1.423 114.371 115.700 0.156 0.000 2.423 300 S HA -0.116 4.354 4.470 0.000 0.000 0.231 300 S C 1.683 176.278 174.600 -0.008 0.000 1.014 300 S CA 0.712 58.928 58.200 0.026 0.000 0.965 300 S CB -0.760 62.495 63.200 0.092 0.000 0.785 300 S HN 0.640 nan 8.310 nan 0.000 0.495 301 S N 1.720 117.476 115.700 0.094 0.000 4.112 301 S HA -0.286 4.184 4.470 0.000 0.000 0.602 301 S C 0.709 175.371 174.600 0.103 0.000 1.939 301 S CA 1.429 59.710 58.200 0.135 0.000 4.230 301 S CB -1.731 61.553 63.200 0.140 0.000 0.245 301 S HN 0.625 nan 8.310 nan 0.000 0.530 302 L N 1.468 122.701 121.223 0.016 0.000 2.645 302 L HA 0.210 4.550 4.340 0.000 0.000 0.235 302 L C 1.534 178.385 176.870 -0.032 0.000 1.150 302 L CA 0.356 55.181 54.840 -0.024 0.000 0.911 302 L CB -0.418 41.577 42.059 -0.107 0.000 1.077 302 L HN 0.336 nan 8.230 nan 0.000 0.438 303 R N 1.646 122.101 120.500 -0.075 0.000 3.266 303 R HA 0.225 4.565 4.340 0.000 0.000 0.224 303 R C -0.293 176.035 176.300 0.047 0.000 1.525 303 R CA -0.284 55.742 56.100 -0.123 0.000 1.364 303 R CB -0.136 29.984 30.300 -0.301 0.000 1.276 303 R HN 0.255 nan 8.270 nan 0.000 0.660 304 L N 1.968 123.246 121.223 0.092 0.000 2.453 304 L HA 0.006 4.346 4.340 0.000 0.000 0.272 304 L C 1.462 178.410 176.870 0.131 0.000 1.182 304 L CA -0.014 54.910 54.840 0.140 0.000 0.858 304 L CB 1.444 43.573 42.059 0.117 0.000 1.120 304 L HN 0.577 nan 8.230 nan 0.000 0.474 305 S N 1.695 117.394 115.700 -0.002 0.000 2.402 305 S HA -0.069 4.401 4.470 0.000 0.000 0.229 305 S C -0.315 173.812 174.600 -0.789 0.000 1.021 305 S CA 1.202 59.130 58.200 -0.454 0.000 0.974 305 S CB -0.069 62.754 63.200 -0.629 0.000 0.800 305 S HN 0.404 nan 8.310 nan 0.000 0.484 306 Y N 0.794 121.159 120.300 0.108 0.000 2.354 306 Y HA 0.684 5.235 4.550 0.000 0.000 0.330 306 Y C -0.351 175.514 175.900 -0.058 0.000 1.011 306 Y CA -1.312 56.849 58.100 0.101 0.000 1.099 306 Y CB 1.182 39.780 38.460 0.229 0.000 1.179 306 Y HN 0.029 nan 8.280 nan 0.000 0.442 307 L N 0.496 121.625 121.223 -0.156 0.000 2.794 307 L HA 0.777 5.117 4.340 0.000 0.000 0.261 307 L C -3.312 173.134 176.870 -0.707 0.000 0.989 307 L CA -2.605 51.788 54.840 -0.746 0.000 0.900 307 L CB 2.341 44.156 42.059 -0.408 0.000 1.473 307 L HN 0.154 nan 8.230 nan 0.000 0.414 308 P HA 0.184 nan 4.420 nan 0.000 0.261 308 P C -1.269 175.904 177.300 -0.212 0.000 1.173 308 P CA 0.366 63.223 63.100 -0.406 0.000 0.760 308 P CB 0.346 31.778 31.700 -0.446 0.000 0.783 309 R N 4.278 124.737 120.500 -0.067 0.000 2.744 309 R HA 0.450 4.790 4.340 0.000 0.000 0.279 309 R C -2.657 173.620 176.300 -0.039 0.000 0.977 309 R CA -2.396 53.664 56.100 -0.066 0.000 0.906 309 R CB 1.485 31.766 30.300 -0.032 0.000 1.197 309 R HN 0.245 nan 8.270 nan 0.000 0.463 310 P HA -0.036 nan 4.420 nan 0.000 0.265 310 P C -0.411 176.866 177.300 -0.039 0.000 1.193 310 P CA 0.379 63.454 63.100 -0.042 0.000 0.765 310 P CB 0.531 32.210 31.700 -0.035 0.000 0.823 311 D N 1.230 121.596 120.400 -0.057 0.000 2.500 311 D HA 0.151 4.792 4.640 0.000 0.000 0.217 311 D C 1.378 177.637 176.300 -0.069 0.000 1.159 311 D CA 0.135 54.100 54.000 -0.059 0.000 0.828 311 D CB -0.441 40.322 40.800 -0.063 0.000 1.039 311 D HN 0.501 nan 8.370 nan 0.000 0.512 312 G N -0.136 108.620 108.800 -0.073 0.000 2.212 312 G HA2 -0.352 3.608 3.960 0.000 0.000 0.266 312 G HA3 -0.352 3.608 3.960 0.000 0.000 0.266 312 G C 0.895 175.738 174.900 -0.095 0.000 0.978 312 G CA 0.766 45.824 45.100 -0.070 0.000 0.632 312 G HN 0.362 nan 8.290 nan 0.000 0.537 313 V N 0.012 119.846 119.914 -0.133 0.000 2.868 313 V HA 0.143 4.264 4.120 0.000 0.000 0.227 313 V C 2.101 178.037 176.094 -0.263 0.000 1.136 313 V CA 2.113 64.316 62.300 -0.161 0.000 1.206 313 V CB -0.386 31.354 31.823 -0.138 0.000 0.997 313 V HN 0.349 nan 8.190 nan 0.000 0.505 314 N N -0.521 117.924 118.700 -0.424 0.000 2.415 314 N HA 0.289 5.030 4.740 0.000 0.000 0.174 314 N C 0.188 175.274 175.510 -0.706 0.000 1.048 314 N CA 0.387 52.947 53.050 -0.817 0.000 0.895 314 N CB 0.709 38.264 38.487 -1.553 0.000 1.036 314 N HN 0.339 nan 8.380 nan 0.000 0.449 315 I N 1.178 121.519 120.570 -0.382 0.000 2.464 315 I HA 0.099 4.269 4.170 0.000 0.000 0.277 315 I C 0.808 176.856 176.117 -0.115 0.000 1.040 315 I CA -0.294 60.911 61.300 -0.157 0.000 1.153 315 I CB 1.418 39.389 38.000 -0.049 0.000 1.274 315 I HN 0.134 nan 8.210 nan 0.000 0.469 316 T N 0.008 114.505 114.554 -0.094 0.000 3.023 316 T HA 0.040 4.390 4.350 0.000 0.000 0.266 316 T C 0.490 175.170 174.700 -0.034 0.000 1.093 316 T CA 0.740 62.797 62.100 -0.071 0.000 1.129 316 T CB 0.230 69.060 68.868 -0.065 0.000 0.899 316 T HN 0.461 nan 8.240 nan 0.000 0.491 317 D N 0.190 120.583 120.400 -0.012 0.000 2.643 317 D HA 0.243 4.883 4.640 0.000 0.000 0.283 317 D C -1.689 174.633 176.300 0.037 0.000 1.242 317 D CA -0.814 53.196 54.000 0.017 0.000 0.863 317 D CB 1.658 42.475 40.800 0.028 0.000 1.382 317 D HN 0.054 nan 8.370 nan 0.000 0.444 318 D N 1.115 121.563 120.400 0.080 0.000 2.662 318 D HA -0.117 4.523 4.640 0.000 0.000 0.233 318 D C 1.298 177.688 176.300 0.149 0.000 1.129 318 D CA 0.633 54.722 54.000 0.149 0.000 0.851 318 D CB 0.481 41.440 40.800 0.265 0.000 1.152 318 D HN 0.388 nan 8.370 nan 0.000 0.507 319 M N 3.344 123.003 119.600 0.099 0.000 2.267 319 M HA -0.222 4.259 4.480 0.000 0.000 0.263 319 M C 1.052 177.415 176.300 0.105 0.000 1.063 319 M CA 1.153 56.497 55.300 0.073 0.000 1.090 319 M CB -0.221 32.367 32.600 -0.021 0.000 1.392 319 M HN 0.519 nan 8.290 nan 0.000 0.422 320 Y N -0.084 120.262 120.300 0.077 0.000 2.220 320 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 320 Y C 2.651 178.625 175.900 0.123 0.000 1.129 320 Y CA 1.174 59.314 58.100 0.067 0.000 1.161 320 Y CB -0.999 37.424 38.460 -0.062 0.000 0.997 320 Y HN 0.199 nan 8.280 nan 0.000 0.522 321 A N 0.058 123.037 122.820 0.264 0.000 1.933 321 A HA -0.134 4.187 4.320 0.000 0.000 0.218 321 A C 2.260 179.916 177.584 0.122 0.000 1.175 321 A CA 1.424 53.558 52.037 0.161 0.000 0.628 321 A CB -1.071 18.005 19.000 0.126 0.000 0.814 321 A HN 0.454 nan 8.150 nan 0.000 0.444 322 L N -0.650 120.646 121.223 0.121 0.000 2.017 322 L HA -0.171 4.169 4.340 0.000 0.000 0.208 322 L C 2.544 179.509 176.870 0.159 0.000 1.073 322 L CA 1.185 56.088 54.840 0.105 0.000 0.745 322 L CB -0.660 41.462 42.059 0.105 0.000 0.894 322 L HN 0.248 nan 8.230 nan 0.000 0.432 323 V N 0.655 120.709 119.914 0.233 0.000 2.295 323 V HA -0.269 3.851 4.120 0.000 0.000 0.246 323 V C 2.615 178.879 176.094 0.283 0.000 1.049 323 V CA 2.232 64.762 62.300 0.383 0.000 1.024 323 V CB -0.740 31.275 31.823 0.321 0.000 0.648 323 V HN 0.599 nan 8.190 nan 0.000 0.447 324 R N 0.460 121.026 120.500 0.110 0.000 2.276 324 R HA -0.029 4.312 4.340 0.000 0.000 0.203 324 R C 1.504 177.848 176.300 0.074 0.000 1.017 324 R CA 1.237 57.357 56.100 0.033 0.000 1.010 324 R CB -0.321 29.911 30.300 -0.113 0.000 0.900 324 R HN 0.517 nan 8.270 nan 0.000 0.469 325 E N 0.553 120.783 120.200 0.051 0.000 2.489 325 E HA 0.085 4.435 4.350 0.000 0.000 0.193 325 E C 0.453 176.996 176.600 -0.095 0.000 1.057 325 E CA 0.315 56.712 56.400 -0.004 0.000 0.866 325 E CB 0.525 30.223 29.700 -0.003 0.000 0.916 325 E HN 0.655 nan 8.360 nan 0.000 0.500 326 G N 2.364 111.052 108.800 -0.186 0.000 2.136 326 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 326 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 326 G C 0.114 174.499 174.900 -0.859 0.000 0.989 326 G CA 0.019 44.734 45.100 -0.641 0.000 0.682 326 G HN 0.169 nan 8.290 nan 0.000 0.522 327 K N 0.540 120.664 120.400 -0.461 0.000 2.222 327 K HA 0.503 4.823 4.320 0.000 0.000 0.243 327 K C -0.309 176.251 176.600 -0.066 0.000 1.160 327 K CA -0.330 55.821 56.287 -0.226 0.000 1.090 327 K CB 0.043 32.502 32.500 -0.068 0.000 1.694 327 K HN 0.603 nan 8.250 nan 0.000 0.361 328 Y N -1.961 118.436 120.300 0.162 0.000 2.638 328 Y HA 0.599 5.149 4.550 0.000 0.000 0.335 328 Y C -0.594 175.446 175.900 0.233 0.000 1.155 328 Y CA -2.205 56.037 58.100 0.237 0.000 1.046 328 Y CB 0.314 38.998 38.460 0.373 0.000 1.303 328 Y HN 0.135 nan 8.280 nan 0.000 0.460 329 A N 1.048 124.188 122.820 0.534 0.000 2.445 329 A HA 0.331 4.651 4.320 0.000 0.000 0.242 329 A C -0.490 177.370 177.584 0.459 0.000 1.075 329 A CA -0.582 51.685 52.037 0.384 0.000 0.777 329 A CB -0.375 18.823 19.000 0.330 0.000 1.013 329 A HN 0.825 nan 8.150 nan 0.000 0.493 330 N N 0.786 119.658 118.700 0.287 0.000 2.678 330 N HA 0.464 5.204 4.740 0.000 0.000 0.231 330 N C -0.703 174.929 175.510 0.204 0.000 1.038 330 N CA -0.120 53.063 53.050 0.222 0.000 0.932 330 N CB 0.379 38.937 38.487 0.117 0.000 1.176 330 N HN 0.678 nan 8.380 nan 0.000 0.511 331 I N -1.732 119.031 120.570 0.321 0.000 2.934 331 I HA 0.682 4.852 4.170 0.000 0.000 0.306 331 I C -2.670 173.647 176.117 0.333 0.000 1.110 331 I CA -2.943 58.527 61.300 0.283 0.000 1.019 331 I CB 2.279 40.476 38.000 0.329 0.000 1.227 331 I HN 0.077 nan 8.210 nan 0.000 0.434 332 P HA 0.157 nan 4.420 nan 0.000 0.271 332 P C -0.706 176.897 177.300 0.505 0.000 1.216 332 P CA 0.008 63.339 63.100 0.385 0.000 0.771 332 P CB 1.368 33.290 31.700 0.369 0.000 0.864 333 V N 1.315 121.468 119.914 0.398 0.000 2.876 333 V HA 0.609 4.730 4.120 0.000 0.000 0.312 333 V C -0.439 175.646 176.094 -0.015 0.000 1.085 333 V CA -1.073 61.356 62.300 0.215 0.000 0.945 333 V CB 2.272 34.150 31.823 0.091 0.000 1.017 333 V HN 0.325 nan 8.190 nan 0.000 0.428 334 I N 4.375 124.813 120.570 -0.221 0.000 2.378 334 I HA 0.605 4.775 4.170 0.000 0.000 0.291 334 I C -0.712 175.397 176.117 -0.014 0.000 0.992 334 I CA -0.523 60.648 61.300 -0.216 0.000 1.154 334 I CB 1.841 39.562 38.000 -0.465 0.000 1.315 334 I HN 0.716 nan 8.210 nan 0.000 0.448 335 I N 5.301 125.900 120.570 0.049 0.000 2.569 335 I HA 0.801 4.971 4.170 0.000 0.000 0.290 335 I C -0.550 175.436 176.117 -0.217 0.000 1.088 335 I CA -0.016 61.264 61.300 -0.033 0.000 1.047 335 I CB 1.902 39.871 38.000 -0.053 0.000 1.237 335 I HN 0.663 nan 8.210 nan 0.000 0.421 336 G N 5.086 113.553 108.800 -0.556 0.000 2.788 336 G HA2 0.550 4.511 3.960 0.000 0.000 0.293 336 G HA3 0.550 4.511 3.960 0.000 0.000 0.293 336 G C -2.110 172.415 174.900 -0.626 0.000 1.392 336 G CA -0.415 43.922 45.100 -1.271 0.000 0.810 336 G HN 0.527 nan 8.290 nan 0.000 0.508 337 D N -0.706 119.441 120.400 -0.421 0.000 2.602 337 D HA 0.312 4.952 4.640 0.000 0.000 0.236 337 D C -0.849 175.542 176.300 0.151 0.000 1.209 337 D CA -0.441 53.565 54.000 0.010 0.000 0.831 337 D CB 2.370 43.251 40.800 0.135 0.000 1.478 337 D HN 0.122 nan 8.370 nan 0.000 0.438 338 Q N 0.964 120.869 119.800 0.175 0.000 2.259 338 Q HA 0.196 4.537 4.340 0.000 0.000 0.246 338 Q C 0.802 176.917 176.000 0.192 0.000 0.920 338 Q CA -0.137 55.771 55.803 0.175 0.000 0.895 338 Q CB 1.361 30.160 28.738 0.102 0.000 1.220 338 Q HN 0.538 nan 8.270 nan 0.000 0.439 339 N N 1.219 120.027 118.700 0.179 0.000 2.149 339 N HA -0.145 4.595 4.740 0.000 0.000 0.188 339 N C -0.615 175.094 175.510 0.332 0.000 1.019 339 N CA 0.794 53.965 53.050 0.201 0.000 0.857 339 N CB 0.463 39.046 38.487 0.160 0.000 0.997 339 N HN 0.433 nan 8.380 nan 0.000 0.426 340 D N 0.862 121.425 120.400 0.271 0.000 2.683 340 D HA 0.077 4.717 4.640 0.000 0.000 0.309 340 D C 0.403 176.855 176.300 0.253 0.000 1.238 340 D CA -0.174 53.966 54.000 0.234 0.000 0.936 340 D CB 0.964 41.855 40.800 0.153 0.000 1.001 340 D HN 0.189 nan 8.370 nan 0.000 0.505 341 E N 0.500 120.882 120.200 0.304 0.000 2.077 341 E HA -0.109 4.241 4.350 0.000 0.000 0.193 341 E C 1.914 178.729 176.600 0.358 0.000 0.989 341 E CA 0.707 57.290 56.400 0.305 0.000 0.800 341 E CB 0.047 29.941 29.700 0.322 0.000 0.746 341 E HN 0.398 nan 8.360 nan 0.000 0.452 342 G N 1.081 110.100 108.800 0.365 0.000 2.985 342 G HA2 -0.103 3.857 3.960 0.000 0.000 0.209 342 G HA3 -0.103 3.857 3.960 0.000 0.000 0.209 342 G C 1.560 176.586 174.900 0.209 0.000 1.165 342 G CA 0.934 46.283 45.100 0.415 0.000 0.776 342 G HN 0.334 nan 8.290 nan 0.000 0.541 343 T N -1.569 113.049 114.554 0.108 0.000 2.777 343 T HA -0.105 4.246 4.350 0.000 0.000 0.266 343 T C 2.038 176.803 174.700 0.108 0.000 1.040 343 T CA 0.768 62.899 62.100 0.052 0.000 1.141 343 T CB -0.388 68.554 68.868 0.123 0.000 0.868 343 T HN 0.091 nan 8.240 nan 0.000 0.444 344 F N 1.611 121.448 119.950 -0.189 0.000 2.134 344 F HA 0.059 4.586 4.527 0.000 0.000 0.299 344 F C 1.691 177.197 175.800 -0.490 0.000 1.097 344 F CA 0.893 58.602 58.000 -0.486 0.000 1.264 344 F CB -0.440 38.058 39.000 -0.837 0.000 1.001 344 F HN 0.084 nan 8.300 nan 0.000 0.479 345 F N 0.130 120.145 119.950 0.109 0.000 2.293 345 F HA 0.044 4.571 4.527 0.000 0.000 0.300 345 F C 2.627 178.443 175.800 0.027 0.000 1.086 345 F CA 0.939 58.981 58.000 0.070 0.000 1.375 345 F CB -1.600 37.519 39.000 0.198 0.000 1.045 345 F HN -0.002 nan 8.300 nan 0.000 0.516 346 G N -0.534 108.372 108.800 0.176 0.000 2.509 346 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 346 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 346 G C 1.642 176.682 174.900 0.234 0.000 1.124 346 G CA 1.265 46.479 45.100 0.190 0.000 0.776 346 G HN 0.420 nan 8.290 nan 0.000 0.547 347 T N -1.958 112.616 114.554 0.033 0.000 3.113 347 T HA 0.058 4.408 4.350 0.000 0.000 0.263 347 T C 2.225 176.863 174.700 -0.103 0.000 1.143 347 T CA 1.244 63.269 62.100 -0.125 0.000 1.090 347 T CB -0.023 68.629 68.868 -0.360 0.000 0.922 347 T HN 0.100 nan 8.240 nan 0.000 0.521 348 S N 1.831 117.502 115.700 -0.047 0.000 2.496 348 S HA 0.060 4.530 4.470 0.000 0.000 0.224 348 S C 1.573 176.177 174.600 0.006 0.000 0.996 348 S CA 0.602 58.801 58.200 -0.001 0.000 0.927 348 S CB -0.039 63.192 63.200 0.051 0.000 0.774 348 S HN 0.793 nan 8.310 nan 0.000 0.524 349 S N 0.617 116.261 115.700 -0.093 0.000 2.661 349 S HA 0.391 4.861 4.470 0.000 0.000 0.245 349 S C 0.664 175.195 174.600 -0.115 0.000 1.117 349 S CA -0.402 57.678 58.200 -0.200 0.000 1.091 349 S CB -0.444 62.253 63.200 -0.838 0.000 0.887 349 S HN 0.273 nan 8.310 nan 0.000 0.491 350 L N 1.932 123.124 121.223 -0.052 0.000 2.633 350 L HA 0.016 4.357 4.340 0.000 0.000 0.235 350 L C 1.829 178.666 176.870 -0.055 0.000 1.163 350 L CA 0.381 55.184 54.840 -0.061 0.000 0.859 350 L CB -0.548 41.448 42.059 -0.105 0.000 0.973 350 L HN 0.550 nan 8.230 nan 0.000 0.451 351 N N -0.768 117.910 118.700 -0.037 0.000 2.280 351 N HA -0.026 4.714 4.740 0.000 0.000 0.192 351 N C 0.242 175.729 175.510 -0.039 0.000 1.109 351 N CA 0.021 53.045 53.050 -0.043 0.000 0.855 351 N CB 0.120 38.571 38.487 -0.060 0.000 0.974 351 N HN 0.038 nan 8.380 nan 0.000 0.482 352 V N 2.340 122.219 119.914 -0.057 0.000 2.339 352 V HA 0.156 4.276 4.120 0.000 0.000 0.261 352 V C 1.142 177.204 176.094 -0.053 0.000 1.058 352 V CA 0.141 62.395 62.300 -0.077 0.000 0.897 352 V CB 0.484 32.184 31.823 -0.206 0.000 1.052 352 V HN 0.473 nan 8.190 nan 0.000 0.480 353 T N -0.408 114.129 114.554 -0.028 0.000 2.985 353 T HA 0.129 4.479 4.350 0.000 0.000 0.254 353 T C 0.735 175.437 174.700 0.003 0.000 1.021 353 T CA 0.436 62.530 62.100 -0.010 0.000 0.957 353 T CB 0.358 69.219 68.868 -0.012 0.000 1.047 353 T HN 0.653 nan 8.240 nan 0.000 0.511 354 T N -0.873 113.682 114.554 0.001 0.000 2.940 354 T HA 0.496 4.846 4.350 0.000 0.000 0.288 354 T C 0.043 174.757 174.700 0.023 0.000 1.045 354 T CA -0.510 61.599 62.100 0.015 0.000 1.018 354 T CB 1.853 70.729 68.868 0.014 0.000 1.151 354 T HN -0.155 nan 8.240 nan 0.000 0.529 355 D N 0.583 121.008 120.400 0.041 0.000 2.144 355 D HA 0.073 4.713 4.640 0.000 0.000 0.200 355 D C 2.302 178.636 176.300 0.057 0.000 0.978 355 D CA 1.592 55.629 54.000 0.061 0.000 0.833 355 D CB -0.345 40.500 40.800 0.074 0.000 0.961 355 D HN 0.712 nan 8.370 nan 0.000 0.470 356 A N 0.585 123.432 122.820 0.044 0.000 1.902 356 A HA -0.263 4.057 4.320 0.000 0.000 0.217 356 A C 2.053 179.656 177.584 0.032 0.000 1.181 356 A CA 1.426 53.489 52.037 0.042 0.000 0.623 356 A CB -0.620 18.399 19.000 0.032 0.000 0.818 356 A HN 0.197 nan 8.150 nan 0.000 0.443 357 Q N -0.685 119.125 119.800 0.017 0.000 2.124 357 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 357 Q C 2.402 178.391 176.000 -0.017 0.000 0.977 357 Q CA 1.381 57.189 55.803 0.009 0.000 0.850 357 Q CB -0.397 28.338 28.738 -0.004 0.000 0.901 357 Q HN 0.694 nan 8.270 nan 0.000 0.429 358 A N 1.251 124.040 122.820 -0.052 0.000 1.930 358 A HA -0.194 4.127 4.320 0.000 0.000 0.217 358 A C 2.040 179.512 177.584 -0.187 0.000 1.175 358 A CA 1.320 53.248 52.037 -0.181 0.000 0.627 358 A CB -0.453 18.498 19.000 -0.082 0.000 0.815 358 A HN 0.208 nan 8.150 nan 0.000 0.443 359 R N -0.767 119.751 120.500 0.029 0.000 2.092 359 R HA -0.118 4.223 4.340 0.000 0.000 0.231 359 R C 1.904 178.260 176.300 0.094 0.000 1.119 359 R CA 1.371 57.555 56.100 0.140 0.000 0.970 359 R CB -0.128 30.253 30.300 0.135 0.000 0.864 359 R HN 0.396 nan 8.270 nan 0.000 0.440 360 E N -0.221 120.008 120.200 0.048 0.000 2.107 360 E HA -0.184 4.166 4.350 0.000 0.000 0.191 360 E C 1.566 178.183 176.600 0.029 0.000 0.982 360 E CA 0.893 57.321 56.400 0.047 0.000 0.809 360 E CB -0.347 29.386 29.700 0.054 0.000 0.756 360 E HN 0.358 nan 8.360 nan 0.000 0.459 361 Y N 0.233 120.433 120.300 -0.167 0.000 2.181 361 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 361 Y C 1.935 177.664 175.900 -0.286 0.000 1.146 361 Y CA 1.471 59.405 58.100 -0.276 0.000 1.164 361 Y CB -0.407 37.794 38.460 -0.432 0.000 0.982 361 Y HN -0.049 nan 8.280 nan 0.000 0.515 362 F N 0.343 120.263 119.950 -0.050 0.000 2.186 362 F HA -0.091 4.437 4.527 0.000 0.000 0.299 362 F C 2.271 178.030 175.800 -0.068 0.000 1.090 362 F CA 1.313 59.273 58.000 -0.066 0.000 1.307 362 F CB -0.849 38.292 39.000 0.235 0.000 1.019 362 F HN -0.055 nan 8.300 nan 0.000 0.489 363 K N 0.201 120.686 120.400 0.142 0.000 2.148 363 K HA -0.208 4.112 4.320 0.000 0.000 0.204 363 K C 2.051 178.607 176.600 -0.073 0.000 1.050 363 K CA 1.552 57.873 56.287 0.055 0.000 0.942 363 K CB -0.292 32.238 32.500 0.050 0.000 0.724 363 K HN 0.463 nan 8.250 nan 0.000 0.446 364 Q N -0.271 119.439 119.800 -0.149 0.000 2.331 364 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 364 Q C 1.442 177.219 176.000 -0.372 0.000 0.944 364 Q CA 1.124 56.804 55.803 -0.205 0.000 0.892 364 Q CB 0.296 28.954 28.738 -0.133 0.000 0.983 364 Q HN -0.040 nan 8.270 nan 0.000 0.482 365 S N 0.049 115.387 115.700 -0.603 0.000 2.446 365 S HA 0.122 4.592 4.470 0.000 0.000 0.225 365 S C -0.369 173.772 174.600 -0.765 0.000 1.016 365 S CA 0.250 57.946 58.200 -0.840 0.000 0.943 365 S CB 0.132 62.565 63.200 -1.278 0.000 0.786 365 S HN 0.362 nan 8.310 nan 0.000 0.508 366 F N 1.419 121.276 119.950 -0.154 0.000 2.363 366 F HA 0.346 4.873 4.527 0.000 0.000 0.366 366 F C 0.990 176.647 175.800 -0.238 0.000 1.083 366 F CA -1.548 56.356 58.000 -0.160 0.000 1.176 366 F CB 0.376 39.303 39.000 -0.122 0.000 1.432 366 F HN -0.117 nan 8.300 nan 0.000 0.482 367 V N -1.366 118.430 119.914 -0.198 0.000 2.913 367 V HA -0.171 3.949 4.120 0.000 0.000 0.260 367 V C 1.519 177.398 176.094 -0.358 0.000 1.098 367 V CA 1.703 63.816 62.300 -0.312 0.000 1.121 367 V CB -0.733 30.842 31.823 -0.413 0.000 0.714 367 V HN 0.696 nan 8.190 nan 0.000 0.487 368 H N 0.958 119.952 119.070 -0.127 0.000 2.553 368 H HA 0.533 5.089 4.556 0.000 0.000 0.265 368 H C 1.291 176.457 175.328 -0.270 0.000 0.964 368 H CA 0.542 56.481 56.048 -0.181 0.000 1.156 368 H CB 0.200 29.841 29.762 -0.201 0.000 1.411 368 H HN 0.613 nan 8.280 nan 0.000 0.558 369 A N 2.078 124.745 122.820 -0.255 0.000 2.409 369 A HA 0.323 4.643 4.320 0.000 0.000 0.262 369 A C 0.898 178.375 177.584 -0.178 0.000 1.113 369 A CA -0.265 51.542 52.037 -0.382 0.000 0.790 369 A CB 0.305 18.963 19.000 -0.570 0.000 1.046 369 A HN 0.362 nan 8.150 nan 0.000 0.496 370 S N 1.707 117.319 115.700 -0.147 0.000 2.634 370 S HA 0.179 4.649 4.470 0.000 0.000 0.261 370 S C 0.385 174.964 174.600 -0.035 0.000 1.271 370 S CA -0.111 58.046 58.200 -0.072 0.000 0.985 370 S CB 0.559 63.723 63.200 -0.060 0.000 0.968 370 S HN 0.634 nan 8.310 nan 0.000 0.568 371 D N 0.902 121.297 120.400 -0.008 0.000 2.117 371 D HA -0.020 4.621 4.640 0.000 0.000 0.198 371 D C 2.261 178.578 176.300 0.029 0.000 0.982 371 D CA 1.564 55.576 54.000 0.020 0.000 0.828 371 D CB -0.819 39.994 40.800 0.021 0.000 0.967 371 D HN 0.679 nan 8.370 nan 0.000 0.464 372 A N 1.315 124.144 122.820 0.015 0.000 1.917 372 A HA -0.246 4.074 4.320 0.000 0.000 0.219 372 A C 2.076 179.679 177.584 0.032 0.000 1.182 372 A CA 1.653 53.702 52.037 0.020 0.000 0.633 372 A CB -0.583 18.422 19.000 0.008 0.000 0.819 372 A HN 0.226 nan 8.150 nan 0.000 0.448 373 E N -0.645 119.568 120.200 0.022 0.000 2.106 373 E HA -0.122 4.228 4.350 0.000 0.000 0.192 373 E C 1.831 178.512 176.600 0.135 0.000 0.984 373 E CA 0.933 57.372 56.400 0.066 0.000 0.806 373 E CB -0.160 29.526 29.700 -0.023 0.000 0.750 373 E HN 0.539 nan 8.360 nan 0.000 0.458 374 I N 1.730 122.361 120.570 0.102 0.000 2.439 374 I HA -0.191 3.980 4.170 0.000 0.000 0.251 374 I C 1.625 177.815 176.117 0.123 0.000 1.139 374 I CA 1.190 62.578 61.300 0.147 0.000 1.438 374 I CB -0.829 37.264 38.000 0.155 0.000 1.085 374 I HN 0.057 nan 8.210 nan 0.000 0.427 375 D N 0.664 121.119 120.400 0.092 0.000 2.097 375 D HA -0.121 4.519 4.640 0.000 0.000 0.197 375 D C 2.157 178.498 176.300 0.067 0.000 0.984 375 D CA 1.600 55.648 54.000 0.080 0.000 0.826 375 D CB -0.262 40.573 40.800 0.059 0.000 0.973 375 D HN 0.225 nan 8.370 nan 0.000 0.460 376 T N 1.520 116.106 114.554 0.054 0.000 2.720 376 T HA -0.154 4.197 4.350 0.000 0.000 0.268 376 T C 1.982 176.696 174.700 0.024 0.000 1.037 376 T CA 0.620 62.740 62.100 0.034 0.000 1.144 376 T CB -0.356 68.528 68.868 0.026 0.000 0.864 376 T HN 0.039 nan 8.240 nan 0.000 0.444 377 L N 0.726 121.959 121.223 0.018 0.000 2.046 377 L HA 0.055 4.395 4.340 0.000 0.000 0.208 377 L C 2.202 179.105 176.870 0.056 0.000 1.077 377 L CA 1.790 56.608 54.840 -0.036 0.000 0.747 377 L CB -0.519 41.441 42.059 -0.166 0.000 0.896 377 L HN 0.236 nan 8.230 nan 0.000 0.432 378 M N -1.784 117.865 119.600 0.082 0.000 2.562 378 M HA -0.072 4.408 4.480 0.000 0.000 0.257 378 M C 1.719 178.096 176.300 0.128 0.000 1.099 378 M CA 0.968 56.356 55.300 0.148 0.000 1.099 378 M CB -0.330 32.387 32.600 0.195 0.000 1.427 378 M HN 0.267 nan 8.290 nan 0.000 0.489 379 T N 0.760 115.364 114.554 0.083 0.000 2.852 379 T HA 0.044 4.394 4.350 0.000 0.000 0.256 379 T C 1.961 176.672 174.700 0.017 0.000 1.038 379 T CA 1.337 63.468 62.100 0.052 0.000 1.141 379 T CB -0.067 68.823 68.868 0.035 0.000 0.869 379 T HN 0.461 nan 8.240 nan 0.000 0.439 380 A N 0.478 123.292 122.820 -0.010 0.000 1.933 380 A HA -0.009 4.312 4.320 0.000 0.000 0.218 380 A C 0.355 177.750 177.584 -0.315 0.000 1.175 380 A CA 1.102 53.045 52.037 -0.157 0.000 0.628 380 A CB -0.512 18.380 19.000 -0.181 0.000 0.814 380 A HN 0.584 nan 8.150 nan 0.000 0.444 381 Y N 0.511 120.818 120.300 0.012 0.000 2.712 381 Y HA 0.354 4.905 4.550 0.000 0.000 0.328 381 Y C -2.395 173.552 175.900 0.077 0.000 0.995 381 Y CA -3.126 55.007 58.100 0.054 0.000 1.283 381 Y CB 0.885 39.367 38.460 0.038 0.000 1.092 381 Y HN 0.190 nan 8.280 nan 0.000 0.519 382 P HA 0.111 nan 4.420 nan 0.000 0.276 382 P C 0.895 178.285 177.300 0.151 0.000 1.261 382 P CA -0.022 63.158 63.100 0.134 0.000 0.800 382 P CB 1.474 33.224 31.700 0.084 0.000 1.066 383 G N -0.002 108.876 108.800 0.130 0.000 2.432 383 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 383 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 383 G C 0.505 175.464 174.900 0.099 0.000 1.135 383 G CA 0.305 45.475 45.100 0.117 0.000 0.767 383 G HN 0.581 nan 8.290 nan 0.000 0.550 384 D N 1.067 121.520 120.400 0.088 0.000 2.819 384 D HA -0.116 4.524 4.640 0.000 0.000 0.236 384 D C 1.981 178.330 176.300 0.082 0.000 1.181 384 D CA 0.039 54.085 54.000 0.077 0.000 0.855 384 D CB -0.094 40.748 40.800 0.070 0.000 1.146 384 D HN 0.454 nan 8.370 nan 0.000 0.540 385 I N 1.293 121.907 120.570 0.073 0.000 2.850 385 I HA -0.165 4.006 4.170 0.000 0.000 0.266 385 I C 1.635 177.796 176.117 0.073 0.000 1.257 385 I CA 1.183 62.526 61.300 0.073 0.000 1.465 385 I CB -0.654 37.388 38.000 0.070 0.000 1.091 385 I HN 0.349 nan 8.210 nan 0.000 0.467 386 T N -2.171 112.428 114.554 0.075 0.000 3.067 386 T HA 0.015 4.365 4.350 0.000 0.000 0.261 386 T C 1.661 176.427 174.700 0.110 0.000 1.110 386 T CA 0.599 62.748 62.100 0.081 0.000 1.113 386 T CB -0.221 68.689 68.868 0.070 0.000 0.917 386 T HN 0.555 nan 8.240 nan 0.000 0.499 387 Q N 0.738 120.609 119.800 0.120 0.000 2.360 387 Q HA 0.327 4.667 4.340 0.000 0.000 0.202 387 Q C 1.213 177.357 176.000 0.241 0.000 0.915 387 Q CA -0.126 55.778 55.803 0.169 0.000 0.943 387 Q CB 0.475 29.291 28.738 0.130 0.000 1.064 387 Q HN 0.672 nan 8.270 nan 0.000 0.511 388 G N 0.304 109.185 108.800 0.135 0.000 2.532 388 G HA2 0.289 4.249 3.960 0.000 0.000 0.291 388 G HA3 0.289 4.249 3.960 0.000 0.000 0.291 388 G C -0.924 173.785 174.900 -0.318 0.000 1.349 388 G CA -0.434 44.676 45.100 0.017 0.000 1.038 388 G HN 0.057 nan 8.290 nan 0.000 0.518 389 S N -0.117 115.174 115.700 -0.682 0.000 2.489 389 S HA 0.562 5.032 4.470 0.000 0.000 0.291 389 S C -2.576 171.756 174.600 -0.446 0.000 1.151 389 S CA -1.383 56.230 58.200 -0.979 0.000 1.082 389 S CB 1.338 63.811 63.200 -1.212 0.000 1.019 389 S HN 0.198 nan 8.310 nan 0.000 0.492 390 P HA 0.072 nan 4.420 nan 0.000 0.260 390 P C -0.800 176.435 177.300 -0.107 0.000 1.185 390 P CA 0.157 63.182 63.100 -0.125 0.000 0.763 390 P CB -0.093 31.628 31.700 0.036 0.000 0.776 391 F N 2.764 122.745 119.950 0.052 0.000 2.518 391 F HA 0.021 4.548 4.527 0.000 0.000 0.359 391 F C 1.517 177.335 175.800 0.030 0.000 1.118 391 F CA 0.698 58.717 58.000 0.031 0.000 1.287 391 F CB -0.156 38.841 39.000 -0.006 0.000 1.132 391 F HN 0.466 nan 8.300 nan 0.000 0.587 392 D N 0.424 120.975 120.400 0.252 0.000 2.772 392 D HA -0.179 4.461 4.640 0.000 0.000 0.233 392 D C 0.844 177.208 176.300 0.107 0.000 1.143 392 D CA 1.241 55.328 54.000 0.145 0.000 0.700 392 D CB -1.409 39.460 40.800 0.114 0.000 1.076 392 D HN 0.732 nan 8.370 nan 0.000 0.430 393 T N -3.574 111.039 114.554 0.098 0.000 3.129 393 T HA 0.478 4.828 4.350 0.000 0.000 0.267 393 T C 1.325 176.065 174.700 0.067 0.000 1.018 393 T CA 0.696 62.842 62.100 0.076 0.000 0.903 393 T CB 1.232 70.145 68.868 0.074 0.000 1.067 393 T HN 0.633 nan 8.240 nan 0.000 0.549 394 G N 3.333 112.175 108.800 0.070 0.000 2.565 394 G HA2 -0.344 3.616 3.960 0.000 0.000 0.295 394 G HA3 -0.344 3.616 3.960 0.000 0.000 0.295 394 G C 0.522 175.457 174.900 0.059 0.000 1.165 394 G CA 0.507 45.643 45.100 0.061 0.000 0.977 394 G HN 1.044 nan 8.290 nan 0.000 0.546 395 I N 0.298 120.898 120.570 0.051 0.000 3.883 395 I HA 0.548 4.718 4.170 0.000 0.000 0.326 395 I C 1.038 177.185 176.117 0.050 0.000 1.283 395 I CA -0.183 61.146 61.300 0.049 0.000 1.161 395 I CB -0.195 37.829 38.000 0.040 0.000 1.012 395 I HN 0.386 nan 8.210 nan 0.000 0.421 396 L N 1.865 123.120 121.223 0.053 0.000 2.466 396 L HA 0.313 4.653 4.340 0.000 0.000 0.257 396 L C 0.723 177.636 176.870 0.072 0.000 1.189 396 L CA -0.326 54.546 54.840 0.054 0.000 0.813 396 L CB 0.149 42.238 42.059 0.051 0.000 1.118 396 L HN 0.355 nan 8.230 nan 0.000 0.471 397 N N -0.543 118.201 118.700 0.073 0.000 2.863 397 N HA -0.174 4.566 4.740 0.000 0.000 0.245 397 N C 0.131 175.744 175.510 0.172 0.000 1.001 397 N CA 1.070 54.187 53.050 0.111 0.000 0.901 397 N CB -1.087 37.493 38.487 0.154 0.000 1.124 397 N HN 0.703 nan 8.380 nan 0.000 0.582 398 A N 1.143 124.037 122.820 0.123 0.000 3.037 398 A HA 0.382 4.702 4.320 0.000 0.000 0.272 398 A C 1.659 179.287 177.584 0.073 0.000 1.723 398 A CA -0.306 51.820 52.037 0.148 0.000 1.413 398 A CB -0.597 18.461 19.000 0.097 0.000 1.112 398 A HN 0.326 nan 8.150 nan 0.000 0.606 399 L N 0.762 121.981 121.223 -0.007 0.000 2.089 399 L HA -0.135 4.205 4.340 0.000 0.000 0.213 399 L C 1.670 178.492 176.870 -0.079 0.000 1.079 399 L CA 1.816 56.551 54.840 -0.174 0.000 0.758 399 L CB -0.589 41.151 42.059 -0.532 0.000 0.891 399 L HN 0.822 nan 8.230 nan 0.000 0.433 400 T N -6.774 107.794 114.554 0.023 0.000 2.841 400 T HA 0.357 4.707 4.350 0.000 0.000 0.296 400 T C -2.370 172.376 174.700 0.077 0.000 1.166 400 T CA -1.565 60.554 62.100 0.033 0.000 1.007 400 T CB 1.691 70.576 68.868 0.029 0.000 1.253 400 T HN -0.337 nan 8.240 nan 0.000 0.511 401 P HA 0.034 nan 4.420 nan 0.000 0.228 401 P C 0.947 178.293 177.300 0.077 0.000 1.151 401 P CA 0.858 63.995 63.100 0.062 0.000 0.770 401 P CB 0.140 31.866 31.700 0.043 0.000 0.786 402 Q N -3.312 116.537 119.800 0.082 0.000 2.245 402 Q HA 0.158 4.499 4.340 0.000 0.000 0.236 402 Q C 1.466 177.522 176.000 0.093 0.000 0.842 402 Q CA -0.181 55.667 55.803 0.076 0.000 0.945 402 Q CB -0.600 28.155 28.738 0.028 0.000 1.122 402 Q HN 0.228 nan 8.270 nan 0.000 0.506 403 F N 3.024 122.960 119.950 -0.022 0.000 2.087 403 F HA -0.265 4.262 4.527 0.000 0.000 0.299 403 F C 1.765 177.563 175.800 -0.004 0.000 1.100 403 F CA 1.875 59.856 58.000 -0.032 0.000 1.226 403 F CB 0.157 39.130 39.000 -0.045 0.000 0.983 403 F HN -0.078 nan 8.300 nan 0.000 0.479 404 K N -0.123 120.149 120.400 -0.214 0.000 2.103 404 K HA -0.138 4.183 4.320 0.000 0.000 0.204 404 K C 2.028 178.531 176.600 -0.163 0.000 1.052 404 K CA 1.570 57.666 56.287 -0.319 0.000 0.945 404 K CB -0.150 32.292 32.500 -0.098 0.000 0.722 404 K HN 0.399 nan 8.250 nan 0.000 0.443 405 R N 0.607 121.109 120.500 0.003 0.000 2.119 405 R HA 0.039 4.379 4.340 0.000 0.000 0.222 405 R C 2.036 178.415 176.300 0.132 0.000 1.088 405 R CA 0.929 57.102 56.100 0.122 0.000 0.984 405 R CB -0.608 29.825 30.300 0.222 0.000 0.884 405 R HN 0.060 nan 8.270 nan 0.000 0.447 406 I N 1.299 121.930 120.570 0.102 0.000 2.202 406 I HA -0.220 3.950 4.170 0.000 0.000 0.242 406 I C 1.868 178.031 176.117 0.076 0.000 1.091 406 I CA 1.360 62.772 61.300 0.187 0.000 1.368 406 I CB -0.231 37.814 38.000 0.075 0.000 1.058 406 I HN 0.188 nan 8.210 nan 0.000 0.410 407 S N 0.726 116.347 115.700 -0.132 0.000 2.402 407 S HA -0.213 4.257 4.470 0.000 0.000 0.233 407 S C 2.159 176.727 174.600 -0.053 0.000 1.030 407 S CA 1.422 59.523 58.200 -0.165 0.000 1.003 407 S CB -0.339 62.543 63.200 -0.529 0.000 0.813 407 S HN 0.564 nan 8.310 nan 0.000 0.477 408 A N 0.870 123.663 122.820 -0.045 0.000 1.897 408 A HA 0.031 4.351 4.320 0.000 0.000 0.215 408 A C 2.323 179.937 177.584 0.050 0.000 1.181 408 A CA 1.179 53.301 52.037 0.142 0.000 0.620 408 A CB -0.723 18.507 19.000 0.383 0.000 0.821 408 A HN 0.340 nan 8.150 nan 0.000 0.443 409 V N -0.049 119.724 119.914 -0.235 0.000 2.261 409 V HA -0.224 3.896 4.120 0.000 0.000 0.246 409 V C 2.502 178.537 176.094 -0.098 0.000 1.047 409 V CA 1.850 63.858 62.300 -0.487 0.000 1.015 409 V CB -0.847 30.702 31.823 -0.456 0.000 0.642 409 V HN 0.456 nan 8.190 nan 0.000 0.446 410 L N 1.156 122.439 121.223 0.101 0.000 2.012 410 L HA -0.088 4.252 4.340 0.000 0.000 0.210 410 L C 2.590 179.631 176.870 0.284 0.000 1.073 410 L CA 2.387 57.349 54.840 0.202 0.000 0.748 410 L CB -1.724 40.503 42.059 0.280 0.000 0.891 410 L HN 0.369 nan 8.230 nan 0.000 0.431 411 G N -1.274 107.735 108.800 0.348 0.000 2.418 411 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 411 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 411 G C 1.300 176.487 174.900 0.479 0.000 1.158 411 G CA 0.845 46.250 45.100 0.508 0.000 0.771 411 G HN 0.328 nan 8.290 nan 0.000 0.545 412 D N -0.073 120.538 120.400 0.352 0.000 2.091 412 D HA -0.058 4.582 4.640 0.000 0.000 0.199 412 D C 2.393 178.861 176.300 0.280 0.000 0.980 412 D CA 0.533 54.743 54.000 0.350 0.000 0.831 412 D CB -0.389 40.617 40.800 0.344 0.000 0.987 412 D HN 0.233 nan 8.370 nan 0.000 0.460 413 L N 0.500 121.789 121.223 0.109 0.000 2.056 413 L HA 0.063 4.404 4.340 0.000 0.000 0.207 413 L C 2.062 178.982 176.870 0.083 0.000 1.078 413 L CA 2.070 56.963 54.840 0.089 0.000 0.749 413 L CB -0.791 41.204 42.059 -0.108 0.000 0.901 413 L HN 0.060 nan 8.230 nan 0.000 0.433 414 G N -1.772 106.974 108.800 -0.091 0.000 2.403 414 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 414 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 414 G C 0.918 175.319 174.900 -0.832 0.000 1.154 414 G CA 1.205 45.946 45.100 -0.598 0.000 0.784 414 G HN 0.486 nan 8.290 nan 0.000 0.538 415 F N -1.240 118.826 119.950 0.193 0.000 2.083 415 F HA 0.207 4.735 4.527 0.000 0.000 0.259 415 F C 2.616 178.543 175.800 0.210 0.000 0.953 415 F CA 0.622 58.737 58.000 0.191 0.000 1.156 415 F CB -0.225 38.914 39.000 0.232 0.000 1.297 415 F HN -0.128 nan 8.300 nan 0.000 0.733 416 T N 1.684 116.529 114.554 0.486 0.000 2.896 416 T HA 0.053 4.403 4.350 0.000 0.000 0.263 416 T C 1.859 176.791 174.700 0.387 0.000 1.050 416 T CA 1.192 63.542 62.100 0.417 0.000 1.140 416 T CB -0.222 68.927 68.868 0.468 0.000 0.877 416 T HN 0.078 nan 8.240 nan 0.000 0.457 417 L N 0.340 121.831 121.223 0.446 0.000 2.554 417 L HA 0.342 4.683 4.340 0.000 0.000 0.225 417 L C 2.825 179.947 176.870 0.421 0.000 1.104 417 L CA 0.156 55.317 54.840 0.535 0.000 0.866 417 L CB -0.446 42.048 42.059 0.726 0.000 1.047 417 L HN 0.200 nan 8.230 nan 0.000 0.468 418 A N 0.793 123.774 122.820 0.269 0.000 1.933 418 A HA -0.222 4.099 4.320 0.000 0.000 0.218 418 A C 2.435 180.043 177.584 0.040 0.000 1.175 418 A CA 1.523 53.543 52.037 -0.028 0.000 0.628 418 A CB -0.480 18.567 19.000 0.078 0.000 0.814 418 A HN 0.355 nan 8.150 nan 0.000 0.444 419 R N -0.291 120.280 120.500 0.119 0.000 2.091 419 R HA -0.170 4.170 4.340 0.000 0.000 0.238 419 R C 2.402 178.775 176.300 0.122 0.000 1.136 419 R CA 1.760 57.923 56.100 0.105 0.000 0.959 419 R CB -0.356 29.991 30.300 0.078 0.000 0.856 419 R HN 0.545 nan 8.270 nan 0.000 0.437 420 R N -0.649 119.943 120.500 0.154 0.000 2.073 420 R HA -0.222 4.118 4.340 0.000 0.000 0.234 420 R C 2.196 178.641 176.300 0.241 0.000 1.134 420 R CA 1.899 58.084 56.100 0.141 0.000 0.952 420 R CB -0.589 29.805 30.300 0.158 0.000 0.850 420 R HN 0.335 nan 8.270 nan 0.000 0.433 421 Y N 0.371 120.814 120.300 0.240 0.000 2.151 421 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 421 Y C 1.939 177.960 175.900 0.202 0.000 1.166 421 Y CA 2.168 60.394 58.100 0.210 0.000 1.163 421 Y CB -0.519 37.800 38.460 -0.235 0.000 0.974 421 Y HN 0.177 nan 8.280 nan 0.000 0.511 422 F N 0.151 120.172 119.950 0.118 0.000 2.075 422 F HA -0.244 4.283 4.527 0.000 0.000 0.297 422 F C 1.901 177.683 175.800 -0.030 0.000 1.113 422 F CA 1.853 59.854 58.000 0.002 0.000 1.218 422 F CB -0.826 38.091 39.000 -0.138 0.000 0.984 422 F HN 0.026 nan 8.300 nan 0.000 0.472 423 L N 0.251 121.311 121.223 -0.271 0.000 2.131 423 L HA -0.244 4.096 4.340 0.000 0.000 0.210 423 L C 1.934 178.671 176.870 -0.222 0.000 1.092 423 L CA 1.786 56.369 54.840 -0.428 0.000 0.759 423 L CB -0.867 40.805 42.059 -0.645 0.000 0.903 423 L HN 0.252 nan 8.230 nan 0.000 0.435 424 N N -1.464 117.140 118.700 -0.159 0.000 2.459 424 N HA -0.115 4.626 4.740 0.000 0.000 0.181 424 N C 1.085 176.339 175.510 -0.427 0.000 1.046 424 N CA 0.473 53.374 53.050 -0.248 0.000 0.904 424 N CB 0.123 38.415 38.487 -0.325 0.000 0.964 424 N HN 0.452 nan 8.380 nan 0.000 0.444 425 H N -2.274 116.671 119.070 -0.208 0.000 3.046 425 H HA 0.118 4.674 4.556 0.000 0.000 0.262 425 H C -0.732 174.549 175.328 -0.078 0.000 1.044 425 H CA -0.393 55.577 56.048 -0.129 0.000 1.209 425 H CB 0.342 30.033 29.762 -0.119 0.000 1.507 425 H HN 0.128 nan 8.280 nan 0.000 0.507 426 Y N 2.625 122.697 120.300 -0.381 0.000 2.393 426 Y HA 0.191 4.741 4.550 0.000 0.000 0.338 426 Y C 0.777 176.478 175.900 -0.333 0.000 1.029 426 Y CA -0.373 57.373 58.100 -0.590 0.000 1.239 426 Y CB 0.823 38.525 38.460 -1.262 0.000 1.170 426 Y HN 0.105 nan 8.280 nan 0.000 0.515 427 T N 0.412 114.672 114.554 -0.490 0.000 3.200 427 T HA 0.213 4.564 4.350 0.000 0.000 0.284 427 T C 1.506 175.856 174.700 -0.583 0.000 1.009 427 T CA 0.160 62.020 62.100 -0.401 0.000 0.907 427 T CB 0.060 68.851 68.868 -0.129 0.000 1.120 427 T HN 0.734 nan 8.240 nan 0.000 0.534 428 G N 0.850 108.817 108.800 -1.389 0.000 2.471 428 G HA2 0.472 4.432 3.960 0.000 0.000 0.219 428 G HA3 0.472 4.432 3.960 0.000 0.000 0.219 428 G C 0.702 175.375 174.900 -0.379 0.000 1.125 428 G CA 0.286 44.887 45.100 -0.832 0.000 0.775 428 G HN 0.963 nan 8.290 nan 0.000 0.548 429 G N -1.986 106.619 108.800 -0.325 0.000 2.430 429 G HA2 0.419 4.379 3.960 0.000 0.000 0.300 429 G HA3 0.419 4.379 3.960 0.000 0.000 0.300 429 G C -0.893 174.024 174.900 0.027 0.000 1.330 429 G CA -0.349 44.748 45.100 -0.006 0.000 0.813 429 G HN 0.105 nan 8.290 nan 0.000 0.487 430 T N 1.407 115.988 114.554 0.046 0.000 2.928 430 T HA 0.341 4.691 4.350 0.000 0.000 0.305 430 T C 0.080 174.725 174.700 -0.091 0.000 1.035 430 T CA 0.401 62.467 62.100 -0.058 0.000 1.145 430 T CB 0.334 69.184 68.868 -0.029 0.000 0.963 430 T HN 0.442 nan 8.240 nan 0.000 0.545 431 K N 2.212 122.459 120.400 -0.255 0.000 2.270 431 K HA 0.512 4.832 4.320 0.000 0.000 0.255 431 K C -1.393 174.915 176.600 -0.486 0.000 0.936 431 K CA -0.705 55.453 56.287 -0.214 0.000 0.809 431 K CB 1.575 34.016 32.500 -0.099 0.000 1.131 431 K HN 0.513 nan 8.250 nan 0.000 0.427 432 Y N 0.028 120.260 120.300 -0.113 0.000 2.391 432 Y HA 0.369 4.919 4.550 0.000 0.000 0.341 432 Y C 0.020 175.992 175.900 0.121 0.000 0.965 432 Y CA -0.652 57.346 58.100 -0.170 0.000 1.067 432 Y CB 2.589 40.527 38.460 -0.870 0.000 1.199 432 Y HN 0.499 nan 8.280 nan 0.000 0.450 433 S N 3.684 119.754 115.700 0.618 0.000 2.548 433 S HA 0.836 5.306 4.470 0.000 0.000 0.286 433 S C -1.359 173.635 174.600 0.655 0.000 1.098 433 S CA -0.585 57.883 58.200 0.447 0.000 0.930 433 S CB 0.564 63.831 63.200 0.112 0.000 1.070 433 S HN 0.483 nan 8.310 nan 0.000 0.480 434 F N 2.196 122.376 119.950 0.383 0.000 2.611 434 F HA 0.930 5.457 4.527 0.000 0.000 0.324 434 F C -1.445 174.427 175.800 0.121 0.000 1.061 434 F CA -1.348 56.719 58.000 0.112 0.000 0.954 434 F CB 1.138 40.149 39.000 0.018 0.000 1.301 434 F HN 0.448 nan 8.300 nan 0.000 0.482 435 L N 1.912 123.262 121.223 0.212 0.000 2.476 435 L HA 0.588 4.928 4.340 0.000 0.000 0.269 435 L C -0.965 176.006 176.870 0.167 0.000 0.965 435 L CA -0.198 54.744 54.840 0.170 0.000 0.845 435 L CB 1.918 44.058 42.059 0.134 0.000 1.259 435 L HN 0.903 nan 8.230 nan 0.000 0.403 436 S N 3.781 119.624 115.700 0.239 0.000 2.508 436 S HA 0.546 5.016 4.470 0.000 0.000 0.284 436 S C 0.123 174.789 174.600 0.110 0.000 1.192 436 S CA -0.453 57.843 58.200 0.160 0.000 1.070 436 S CB 0.639 63.987 63.200 0.247 0.000 1.004 436 S HN 0.722 nan 8.310 nan 0.000 0.493 437 K N 3.639 124.084 120.400 0.074 0.000 2.676 437 K HA 0.130 4.450 4.320 0.000 0.000 0.205 437 K C 1.184 177.822 176.600 0.063 0.000 1.084 437 K CA -0.195 56.145 56.287 0.089 0.000 1.057 437 K CB 0.430 33.002 32.500 0.119 0.000 0.791 437 K HN 0.706 nan 8.250 nan 0.000 0.484 438 Q N 0.587 120.398 119.800 0.018 0.000 2.226 438 Q HA -0.087 4.254 4.340 0.000 0.000 0.204 438 Q C 0.751 176.735 176.000 -0.026 0.000 0.975 438 Q CA 1.215 56.988 55.803 -0.051 0.000 0.866 438 Q CB 0.267 28.906 28.738 -0.166 0.000 0.915 438 Q HN 0.162 nan 8.270 nan 0.000 0.440 439 L N 0.806 122.049 121.223 0.034 0.000 2.872 439 L HA 0.267 4.607 4.340 0.000 0.000 0.245 439 L C -0.183 176.751 176.870 0.107 0.000 1.211 439 L CA 0.203 55.093 54.840 0.083 0.000 1.013 439 L CB 0.561 42.697 42.059 0.128 0.000 1.326 439 L HN -0.090 nan 8.230 nan 0.000 0.525 440 S N 0.352 116.104 115.700 0.087 0.000 2.593 440 S HA 0.314 4.784 4.470 0.000 0.000 0.300 440 S C 1.395 176.044 174.600 0.083 0.000 1.267 440 S CA 0.951 59.204 58.200 0.089 0.000 1.065 440 S CB 0.133 63.377 63.200 0.074 0.000 0.807 440 S HN 0.715 nan 8.310 nan 0.000 0.499 441 G N 1.836 110.690 108.800 0.090 0.000 2.213 441 G HA2 -0.234 3.727 3.960 0.000 0.000 0.236 441 G HA3 -0.234 3.727 3.960 0.000 0.000 0.236 441 G C -0.005 174.949 174.900 0.090 0.000 0.991 441 G CA -0.072 45.076 45.100 0.079 0.000 0.629 441 G HN 0.693 nan 8.290 nan 0.000 0.517 442 L N 4.093 125.387 121.223 0.119 0.000 2.534 442 L HA 0.424 4.764 4.340 0.000 0.000 0.271 442 L C -1.138 175.800 176.870 0.115 0.000 1.178 442 L CA -1.413 53.508 54.840 0.134 0.000 0.907 442 L CB 0.005 42.187 42.059 0.206 0.000 1.164 442 L HN 0.114 nan 8.230 nan 0.000 0.482 443 P HA 0.050 nan 4.420 nan 0.000 0.268 443 P C 0.970 178.304 177.300 0.057 0.000 1.205 443 P CA -0.079 63.057 63.100 0.061 0.000 0.771 443 P CB 1.289 33.010 31.700 0.035 0.000 0.858 444 V N 1.470 121.425 119.914 0.069 0.000 0.465 444 V HA -0.362 3.758 4.120 0.000 0.000 0.092 444 V C 2.058 178.264 176.094 0.186 0.000 2.474 444 V CA 2.459 64.816 62.300 0.094 0.000 3.680 444 V CB -1.955 29.843 31.823 -0.040 0.000 0.959 444 V HN 0.535 nan 8.190 nan 0.000 1.006 445 L N -0.452 120.854 121.223 0.138 0.000 2.354 445 L HA 0.537 4.877 4.340 0.000 0.000 0.212 445 L C 1.678 178.700 176.870 0.254 0.000 1.091 445 L CA 0.946 55.898 54.840 0.188 0.000 0.828 445 L CB -0.210 41.888 42.059 0.065 0.000 0.973 445 L HN 0.877 nan 8.230 nan 0.000 0.461 446 G N 0.570 109.510 108.800 0.233 0.000 2.552 446 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 446 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 446 G C 0.070 175.146 174.900 0.293 0.000 1.234 446 G CA 0.024 45.256 45.100 0.219 0.000 0.944 446 G HN 0.134 nan 8.290 nan 0.000 0.568 447 T N 2.403 117.088 114.554 0.219 0.000 2.997 447 T HA 0.507 4.858 4.350 0.000 0.000 0.311 447 T C 0.297 175.092 174.700 0.159 0.000 1.079 447 T CA 0.604 62.796 62.100 0.153 0.000 0.982 447 T CB -0.642 68.294 68.868 0.114 0.000 1.032 447 T HN 0.779 nan 8.240 nan 0.000 0.581 448 F N 0.576 120.614 119.950 0.147 0.000 2.378 448 F HA 0.541 5.068 4.527 0.000 0.000 0.319 448 F C 0.635 176.522 175.800 0.144 0.000 1.155 448 F CA -1.634 56.456 58.000 0.149 0.000 1.157 448 F CB 0.219 39.306 39.000 0.145 0.000 1.252 448 F HN 0.394 nan 8.300 nan 0.000 0.550 449 H N 1.397 120.603 119.070 0.226 0.000 3.046 449 H HA 0.251 4.807 4.556 0.000 0.000 0.303 449 H C 0.772 176.163 175.328 0.104 0.000 1.002 449 H CA 1.129 57.231 56.048 0.090 0.000 1.460 449 H CB 0.376 30.200 29.762 0.103 0.000 1.493 449 H HN 0.996 nan 8.280 nan 0.000 0.559 450 S N 1.704 117.158 115.700 -0.410 0.000 2.541 450 S HA -0.315 4.155 4.470 0.000 0.000 0.262 450 S C 1.458 175.900 174.600 -0.263 0.000 1.321 450 S CA 1.085 59.090 58.200 -0.325 0.000 1.243 450 S CB -2.618 60.422 63.200 -0.266 0.000 1.531 450 S HN 0.935 nan 8.310 nan 0.000 0.656 451 N N 3.369 121.766 118.700 -0.505 0.000 2.223 451 N HA -0.147 4.593 4.740 0.000 0.000 0.185 451 N C 1.218 176.662 175.510 -0.109 0.000 1.016 451 N CA 1.656 54.434 53.050 -0.453 0.000 0.863 451 N CB -0.844 37.178 38.487 -0.774 0.000 0.983 451 N HN 0.729 nan 8.380 nan 0.000 0.429 452 D N 0.847 121.148 120.400 -0.164 0.000 2.228 452 D HA -0.194 4.446 4.640 0.000 0.000 0.203 452 D C 1.697 177.850 176.300 -0.245 0.000 0.988 452 D CA 0.721 54.512 54.000 -0.349 0.000 0.864 452 D CB -0.291 39.975 40.800 -0.890 0.000 0.928 452 D HN 0.341 nan 8.370 nan 0.000 0.469 453 I N 0.945 121.434 120.570 -0.135 0.000 2.286 453 I HA -0.185 3.985 4.170 0.000 0.000 0.248 453 I C 2.584 178.700 176.117 -0.001 0.000 1.115 453 I CA 0.451 61.738 61.300 -0.022 0.000 1.392 453 I CB -0.863 37.203 38.000 0.111 0.000 1.065 453 I HN -0.012 nan 8.210 nan 0.000 0.418 454 V N 0.304 120.160 119.914 -0.097 0.000 2.358 454 V HA -0.240 3.880 4.120 0.000 0.000 0.246 454 V C 2.163 178.058 176.094 -0.333 0.000 1.047 454 V CA 1.653 63.832 62.300 -0.202 0.000 1.035 454 V CB -0.814 30.674 31.823 -0.558 0.000 0.658 454 V HN 0.172 nan 8.190 nan 0.000 0.452 455 F N -0.263 119.748 119.950 0.102 0.000 2.780 455 F HA 0.081 4.609 4.527 0.000 0.000 0.299 455 F C 2.312 178.187 175.800 0.126 0.000 1.146 455 F CA 0.829 58.905 58.000 0.126 0.000 1.428 455 F CB -0.296 38.823 39.000 0.197 0.000 1.115 455 F HN 0.151 nan 8.300 nan 0.000 0.583 456 Q N -0.289 119.603 119.800 0.153 0.000 2.349 456 Q HA -0.035 4.306 4.340 0.000 0.000 0.209 456 Q C 0.688 176.656 176.000 -0.055 0.000 0.920 456 Q CA 1.051 56.904 55.803 0.084 0.000 0.901 456 Q CB 0.405 29.160 28.738 0.028 0.000 1.021 456 Q HN 0.191 nan 8.270 nan 0.000 0.519 457 D N -1.588 118.709 120.400 -0.172 0.000 2.502 457 D HA 0.071 4.711 4.640 0.000 0.000 0.232 457 D C 0.162 176.091 176.300 -0.619 0.000 1.137 457 D CA 0.241 53.984 54.000 -0.428 0.000 0.827 457 D CB 0.590 41.006 40.800 -0.639 0.000 1.141 457 D HN 0.224 nan 8.370 nan 0.000 0.517 458 Y N -0.105 120.140 120.300 -0.092 0.000 2.652 458 Y HA 0.380 4.931 4.550 0.000 0.000 0.274 458 Y C 0.680 176.535 175.900 -0.075 0.000 1.148 458 Y CA 0.011 58.052 58.100 -0.097 0.000 1.219 458 Y CB 1.340 39.717 38.460 -0.138 0.000 1.337 458 Y HN -0.266 nan 8.280 nan 0.000 0.490 459 L N 0.680 121.945 121.223 0.070 0.000 2.350 459 L HA 0.457 4.797 4.340 0.000 0.000 0.260 459 L C -1.295 175.687 176.870 0.185 0.000 1.015 459 L CA -1.091 53.799 54.840 0.083 0.000 0.821 459 L CB 2.374 44.441 42.059 0.013 0.000 1.370 459 L HN -0.220 nan 8.230 nan 0.000 0.416 460 L N 1.251 122.589 121.223 0.192 0.000 2.295 460 L HA 0.792 5.132 4.340 0.000 0.000 0.285 460 L C 0.365 177.368 176.870 0.222 0.000 1.035 460 L CA 0.199 55.150 54.840 0.184 0.000 0.806 460 L CB 0.919 43.028 42.059 0.084 0.000 1.214 460 L HN 0.816 nan 8.230 nan 0.000 0.426 461 G N 0.640 109.520 108.800 0.133 0.000 2.721 461 G HA2 0.378 4.339 3.960 0.000 0.000 0.296 461 G HA3 0.378 4.339 3.960 0.000 0.000 0.296 461 G C 0.566 175.350 174.900 -0.193 0.000 1.383 461 G CA 0.319 45.367 45.100 -0.088 0.000 0.788 461 G HN 0.522 nan 8.290 nan 0.000 0.500 462 S N -1.001 114.552 115.700 -0.246 0.000 2.392 462 S HA -0.107 4.364 4.470 0.000 0.000 0.232 462 S C 2.404 176.795 174.600 -0.348 0.000 1.041 462 S CA 2.187 60.243 58.200 -0.241 0.000 1.026 462 S CB -0.741 62.336 63.200 -0.204 0.000 0.845 462 S HN 1.374 nan 8.310 nan 0.000 0.465 463 G N 1.330 109.857 108.800 -0.456 0.000 2.432 463 G HA2 -0.108 3.853 3.960 0.000 0.000 0.219 463 G HA3 -0.108 3.853 3.960 0.000 0.000 0.219 463 G C 1.508 175.960 174.900 -0.748 0.000 1.135 463 G CA 0.868 45.553 45.100 -0.692 0.000 0.767 463 G HN 0.609 nan 8.290 nan 0.000 0.550 464 S N 0.654 116.187 115.700 -0.278 0.000 2.440 464 S HA -0.071 4.400 4.470 0.000 0.000 0.238 464 S C 2.125 176.559 174.600 -0.276 0.000 1.010 464 S CA 0.484 58.592 58.200 -0.152 0.000 0.972 464 S CB -0.122 63.078 63.200 -0.001 0.000 0.774 464 S HN 0.143 nan 8.310 nan 0.000 0.501 465 L N 1.063 122.090 121.223 -0.326 0.000 2.083 465 L HA -0.002 4.338 4.340 0.000 0.000 0.209 465 L C 1.980 178.630 176.870 -0.366 0.000 1.083 465 L CA 1.397 56.069 54.840 -0.280 0.000 0.752 465 L CB -1.082 40.833 42.059 -0.241 0.000 0.899 465 L HN 0.308 nan 8.230 nan 0.000 0.433 466 I N -2.093 118.105 120.570 -0.619 0.000 2.429 466 I HA -0.172 3.998 4.170 0.000 0.000 0.247 466 I C 2.427 177.872 176.117 -1.120 0.000 1.099 466 I CA 0.860 61.699 61.300 -0.769 0.000 1.422 466 I CB -1.193 36.211 38.000 -0.993 0.000 1.112 466 I HN 0.161 nan 8.210 nan 0.000 0.430 467 Y N 1.280 121.056 120.300 -0.873 0.000 2.439 467 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 467 Y C 2.127 177.697 175.900 -0.549 0.000 1.130 467 Y CA 0.546 58.055 58.100 -0.985 0.000 1.254 467 Y CB -1.094 37.153 38.460 -0.356 0.000 1.000 467 Y HN 0.344 nan 8.280 nan 0.000 0.554 468 N N -0.911 117.648 118.700 -0.235 0.000 2.804 468 N HA -0.033 4.708 4.740 0.000 0.000 0.233 468 N C 1.262 176.732 175.510 -0.067 0.000 1.020 468 N CA 0.429 53.437 53.050 -0.070 0.000 1.164 468 N CB -0.125 38.342 38.487 -0.033 0.000 1.571 468 N HN -0.007 nan 8.380 nan 0.000 0.551 469 N N 1.668 120.312 118.700 -0.093 0.000 2.043 469 N HA -0.124 4.616 4.740 0.000 0.000 0.193 469 N C 1.555 177.058 175.510 -0.011 0.000 1.037 469 N CA 1.601 54.623 53.050 -0.047 0.000 0.851 469 N CB -0.552 37.899 38.487 -0.060 0.000 1.027 469 N HN 0.254 nan 8.380 nan 0.000 0.422 470 A N 0.159 122.956 122.820 -0.038 0.000 1.972 470 A HA -0.059 4.261 4.320 0.000 0.000 0.219 470 A C 1.688 179.419 177.584 0.246 0.000 1.169 470 A CA 0.967 53.060 52.037 0.093 0.000 0.635 470 A CB -0.662 18.450 19.000 0.187 0.000 0.810 470 A HN 0.173 nan 8.150 nan 0.000 0.446 471 F N -0.135 119.829 119.950 0.024 0.000 2.206 471 F HA 0.016 4.543 4.527 0.000 0.000 0.298 471 F C 2.147 177.947 175.800 0.000 0.000 1.090 471 F CA 0.041 58.055 58.000 0.023 0.000 1.323 471 F CB -0.919 38.075 39.000 -0.011 0.000 1.028 471 F HN 0.132 nan 8.300 nan 0.000 0.492 472 I N -0.137 120.527 120.570 0.157 0.000 2.252 472 I HA -0.269 3.901 4.170 0.000 0.000 0.245 472 I C 2.600 178.751 176.117 0.058 0.000 1.102 472 I CA 1.176 62.513 61.300 0.061 0.000 1.385 472 I CB -0.692 37.330 38.000 0.035 0.000 1.064 472 I HN 0.022 nan 8.210 nan 0.000 0.414 473 A N 0.638 123.506 122.820 0.080 0.000 1.902 473 A HA -0.251 4.069 4.320 0.000 0.000 0.217 473 A C 2.228 179.860 177.584 0.079 0.000 1.181 473 A CA 1.465 53.539 52.037 0.061 0.000 0.623 473 A CB -0.925 18.110 19.000 0.059 0.000 0.818 473 A HN 0.423 nan 8.150 nan 0.000 0.443 474 F N 0.942 120.858 119.950 -0.057 0.000 2.113 474 F HA -0.031 4.496 4.527 0.000 0.000 0.297 474 F C 2.560 178.320 175.800 -0.067 0.000 1.103 474 F CA 1.021 58.964 58.000 -0.096 0.000 1.248 474 F CB -0.590 38.337 39.000 -0.123 0.000 0.999 474 F HN 0.244 nan 8.300 nan 0.000 0.475 475 A N -0.669 122.120 122.820 -0.052 0.000 1.908 475 A HA -0.182 4.138 4.320 0.000 0.000 0.218 475 A C 2.196 179.689 177.584 -0.152 0.000 1.181 475 A CA 2.382 54.325 52.037 -0.157 0.000 0.627 475 A CB -1.383 17.559 19.000 -0.097 0.000 0.818 475 A HN 0.449 nan 8.150 nan 0.000 0.445 476 T N -0.290 114.209 114.554 -0.091 0.000 2.732 476 T HA -0.064 4.286 4.350 0.000 0.000 0.261 476 T C 1.172 175.820 174.700 -0.086 0.000 1.040 476 T CA 1.456 63.515 62.100 -0.068 0.000 1.145 476 T CB -0.206 68.643 68.868 -0.031 0.000 0.866 476 T HN 0.494 nan 8.240 nan 0.000 0.427 477 D N 0.166 120.510 120.400 -0.092 0.000 2.417 477 D HA 0.268 4.908 4.640 0.000 0.000 0.207 477 D C 0.817 177.047 176.300 -0.116 0.000 1.075 477 D CA 0.056 54.010 54.000 -0.078 0.000 0.851 477 D CB 0.515 41.297 40.800 -0.030 0.000 0.976 477 D HN 0.239 nan 8.370 nan 0.000 0.505 478 L N 1.013 122.082 121.223 -0.257 0.000 4.089 478 L HA -0.218 4.122 4.340 0.000 0.000 0.408 478 L C -0.580 176.286 176.870 -0.007 0.000 1.184 478 L CA 0.440 55.038 54.840 -0.403 0.000 0.947 478 L CB -1.418 40.486 42.059 -0.258 0.000 2.066 478 L HN 0.043 nan 8.230 nan 0.000 0.851 479 D N -0.914 119.533 120.400 0.079 0.000 2.891 479 D HA 0.305 4.945 4.640 0.000 0.000 0.224 479 D C -1.687 174.593 176.300 -0.034 0.000 1.321 479 D CA -1.357 52.673 54.000 0.050 0.000 0.929 479 D CB 1.917 42.745 40.800 0.048 0.000 1.551 479 D HN -0.238 nan 8.370 nan 0.000 0.574 480 P HA -0.107 nan 4.420 nan 0.000 0.218 480 P C 0.776 178.055 177.300 -0.034 0.000 1.149 480 P CA 0.624 63.614 63.100 -0.184 0.000 0.817 480 P CB 0.433 31.821 31.700 -0.520 0.000 0.785 481 N N -0.157 118.513 118.700 -0.050 0.000 2.585 481 N HA -0.069 4.672 4.740 0.000 0.000 0.188 481 N C 1.488 177.018 175.510 0.035 0.000 1.102 481 N CA 1.532 54.604 53.050 0.036 0.000 0.920 481 N CB -0.679 37.843 38.487 0.059 0.000 0.963 481 N HN 0.357 nan 8.380 nan 0.000 0.447 482 T N -2.819 111.749 114.554 0.023 0.000 3.118 482 T HA 0.223 4.573 4.350 0.000 0.000 0.260 482 T C 1.813 176.526 174.700 0.022 0.000 1.139 482 T CA 0.477 62.590 62.100 0.022 0.000 1.085 482 T CB 0.065 68.942 68.868 0.016 0.000 0.934 482 T HN 0.097 nan 8.240 nan 0.000 0.518 483 A N 1.539 124.376 122.820 0.028 0.000 2.067 483 A HA 0.471 4.791 4.320 0.000 0.000 0.219 483 A C 1.953 179.546 177.584 0.014 0.000 1.158 483 A CA 0.650 52.700 52.037 0.021 0.000 0.661 483 A CB -1.272 17.743 19.000 0.024 0.000 0.801 483 A HN 1.495 nan 8.150 nan 0.000 0.452 484 G N -0.835 107.978 108.800 0.021 0.000 2.326 484 G HA2 -0.173 3.787 3.960 0.000 0.000 0.286 484 G HA3 -0.173 3.787 3.960 0.000 0.000 0.286 484 G C -0.143 174.763 174.900 0.010 0.000 1.096 484 G CA 0.275 45.385 45.100 0.017 0.000 1.003 484 G HN 0.445 nan 8.290 nan 0.000 0.503 485 L N 0.146 121.378 121.223 0.015 0.000 2.439 485 L HA 0.357 4.697 4.340 0.000 0.000 0.259 485 L C 2.076 178.948 176.870 0.004 0.000 1.129 485 L CA -1.420 53.419 54.840 -0.002 0.000 0.803 485 L CB 0.553 42.607 42.059 -0.009 0.000 1.161 485 L HN 0.027 nan 8.230 nan 0.000 0.462 486 L N 1.310 122.527 121.223 -0.009 0.000 2.042 486 L HA -0.067 4.273 4.340 0.000 0.000 0.210 486 L C 0.618 177.492 176.870 0.007 0.000 1.076 486 L CA 1.392 56.230 54.840 -0.002 0.000 0.749 486 L CB -0.515 41.538 42.059 -0.011 0.000 0.893 486 L HN 0.315 nan 8.230 nan 0.000 0.432 487 V N 0.401 120.315 119.914 0.000 0.000 2.472 487 V HA 0.197 4.317 4.120 0.000 0.000 0.290 487 V C 0.289 176.410 176.094 0.044 0.000 1.037 487 V CA -1.072 61.235 62.300 0.012 0.000 0.908 487 V CB 1.753 33.565 31.823 -0.018 0.000 0.985 487 V HN 0.139 nan 8.190 nan 0.000 0.454 488 K N 4.327 124.772 120.400 0.075 0.000 2.276 488 K HA 0.120 4.440 4.320 0.000 0.000 0.283 488 K C -0.726 176.000 176.600 0.211 0.000 1.044 488 K CA -0.269 56.096 56.287 0.131 0.000 0.944 488 K CB 0.468 33.035 32.500 0.111 0.000 1.012 488 K HN 0.647 nan 8.250 nan 0.000 0.472 489 W N 8.704 130.040 121.300 0.061 0.000 2.358 489 W HA 0.256 4.916 4.660 0.000 0.000 0.307 489 W C -2.309 174.331 176.519 0.202 0.000 1.203 489 W CA -2.737 54.675 57.345 0.112 0.000 1.279 489 W CB 0.429 29.932 29.460 0.071 0.000 1.264 489 W HN 0.569 nan 8.180 nan 0.000 0.474 490 P HA -0.047 nan 4.420 nan 0.000 0.268 490 P C -0.281 177.258 177.300 0.398 0.000 1.204 490 P CA 0.359 63.698 63.100 0.398 0.000 0.768 490 P CB 0.876 32.727 31.700 0.252 0.000 0.842 491 E N 2.716 123.018 120.200 0.169 0.000 2.373 491 E HA 0.008 4.358 4.350 0.000 0.000 0.267 491 E C -1.181 175.425 176.600 0.011 0.000 1.032 491 E CA -0.467 55.881 56.400 -0.087 0.000 0.889 491 E CB 0.273 29.902 29.700 -0.119 0.000 0.984 491 E HN 0.369 nan 8.360 nan 0.000 0.425 492 Y N 3.536 123.746 120.300 -0.150 0.000 2.326 492 Y HA 0.144 4.694 4.550 0.000 0.000 0.337 492 Y C 0.894 176.725 175.900 -0.115 0.000 1.023 492 Y CA 0.167 58.222 58.100 -0.075 0.000 1.143 492 Y CB 1.403 39.838 38.460 -0.042 0.000 1.183 492 Y HN 0.641 nan 8.280 nan 0.000 0.485 493 T N -0.439 114.043 114.554 -0.119 0.000 3.056 493 T HA 0.343 4.693 4.350 0.000 0.000 0.243 493 T C 0.072 174.743 174.700 -0.048 0.000 0.995 493 T CA 0.581 62.649 62.100 -0.052 0.000 1.091 493 T CB -0.267 68.534 68.868 -0.111 0.000 0.990 493 T HN 0.625 nan 8.240 nan 0.000 0.464 494 S N 0.284 115.780 115.700 -0.339 0.000 2.595 494 S HA 0.439 4.909 4.470 0.000 0.000 0.270 494 S C 0.701 175.029 174.600 -0.453 0.000 1.145 494 S CA -0.075 58.009 58.200 -0.194 0.000 0.825 494 S CB 1.052 64.161 63.200 -0.152 0.000 1.107 494 S HN 0.432 nan 8.310 nan 0.000 0.461 495 S N 0.643 116.215 115.700 -0.214 0.000 2.453 495 S HA -0.034 4.436 4.470 0.000 0.000 0.231 495 S C 1.473 175.931 174.600 -0.236 0.000 1.005 495 S CA 0.968 59.031 58.200 -0.229 0.000 0.949 495 S CB -0.840 62.242 63.200 -0.197 0.000 0.774 495 S HN 1.344 nan 8.310 nan 0.000 0.510 496 S N 1.395 116.970 115.700 -0.208 0.000 2.575 496 S HA 0.101 4.571 4.470 0.000 0.000 0.215 496 S C 0.748 175.255 174.600 -0.155 0.000 0.966 496 S CA -0.688 57.414 58.200 -0.163 0.000 0.911 496 S CB -0.631 62.488 63.200 -0.135 0.000 0.780 496 S HN 0.823 nan 8.310 nan 0.000 0.514 497 Q N 2.080 121.760 119.800 -0.199 0.000 2.421 497 Q HA 0.332 4.672 4.340 0.000 0.000 0.255 497 Q C -0.448 175.471 176.000 -0.134 0.000 1.013 497 Q CA -0.390 55.311 55.803 -0.170 0.000 0.895 497 Q CB 0.355 28.962 28.738 -0.219 0.000 1.271 497 Q HN 0.305 nan 8.270 nan 0.000 0.460 498 S N 0.608 116.250 115.700 -0.097 0.000 2.545 498 S HA 0.664 5.134 4.470 0.000 0.000 0.275 498 S C 0.430 174.990 174.600 -0.065 0.000 1.299 498 S CA -0.061 58.097 58.200 -0.070 0.000 1.048 498 S CB 0.843 64.013 63.200 -0.051 0.000 0.938 498 S HN 1.329 nan 8.310 nan 0.000 0.496 499 G N 2.342 111.112 108.800 -0.049 0.000 2.663 499 G HA2 -0.157 3.804 3.960 0.000 0.000 0.686 499 G HA3 -0.157 3.804 3.960 0.000 0.000 0.686 499 G C -0.903 173.974 174.900 -0.039 0.000 1.246 499 G CA -1.103 43.978 45.100 -0.032 0.000 0.795 499 G HN 0.916 nan 8.290 nan 0.000 0.627 500 N N 0.941 119.638 118.700 -0.005 0.000 2.483 500 N HA 0.254 4.995 4.740 0.000 0.000 0.264 500 N C 0.789 176.308 175.510 0.014 0.000 1.197 500 N CA 0.452 53.510 53.050 0.013 0.000 0.927 500 N CB 0.357 38.868 38.487 0.040 0.000 1.065 500 N HN 0.690 nan 8.380 nan 0.000 0.461 501 N N 2.558 121.265 118.700 0.012 0.000 2.184 501 N HA 0.139 4.880 4.740 0.000 0.000 0.234 501 N C -1.000 174.648 175.510 0.229 0.000 1.282 501 N CA -0.007 53.069 53.050 0.043 0.000 0.877 501 N CB 0.562 38.901 38.487 -0.247 0.000 1.184 501 N HN 0.325 nan 8.380 nan 0.000 0.510 502 L N 0.911 122.231 121.223 0.163 0.000 2.385 502 L HA 0.510 4.850 4.340 0.000 0.000 0.273 502 L C -0.563 176.275 176.870 -0.052 0.000 0.990 502 L CA -1.069 53.866 54.840 0.159 0.000 0.821 502 L CB 2.061 44.202 42.059 0.137 0.000 1.279 502 L HN 0.013 nan 8.230 nan 0.000 0.412 503 M N 4.232 123.672 119.600 -0.268 0.000 2.233 503 M HA 0.428 4.908 4.480 0.000 0.000 0.350 503 M C -0.840 175.194 176.300 -0.443 0.000 1.176 503 M CA 0.963 55.879 55.300 -0.640 0.000 1.150 503 M CB 0.595 32.230 32.600 -1.608 0.000 1.530 503 M HN 0.498 nan 8.290 nan 0.000 0.459 504 M N 5.318 124.571 119.600 -0.579 0.000 2.572 504 M HA 0.567 5.047 4.480 0.000 0.000 0.299 504 M C -1.365 174.556 176.300 -0.631 0.000 1.205 504 M CA -0.543 54.349 55.300 -0.680 0.000 0.876 504 M CB 2.253 34.136 32.600 -1.195 0.000 1.728 504 M HN 0.594 nan 8.290 nan 0.000 0.458 505 I N 2.138 122.500 120.570 -0.347 0.000 2.465 505 I HA 0.420 4.590 4.170 0.000 0.000 0.291 505 I C -0.824 175.308 176.117 0.025 0.000 1.014 505 I CA -0.699 60.496 61.300 -0.175 0.000 1.093 505 I CB 1.813 39.684 38.000 -0.214 0.000 1.267 505 I HN 0.749 nan 8.210 nan 0.000 0.431 506 N N 4.220 122.990 118.700 0.117 0.000 2.966 506 N HA 0.572 5.312 4.740 0.000 0.000 0.314 506 N C 0.596 176.102 175.510 -0.007 0.000 1.397 506 N CA -0.588 52.529 53.050 0.111 0.000 0.776 506 N CB 0.753 39.337 38.487 0.162 0.000 1.576 506 N HN 0.474 nan 8.380 nan 0.000 0.592 507 A N -0.764 122.045 122.820 -0.018 0.000 1.986 507 A HA -0.083 4.237 4.320 0.000 0.000 0.220 507 A C 1.467 179.015 177.584 -0.059 0.000 1.171 507 A CA 1.415 53.422 52.037 -0.051 0.000 0.640 507 A CB -0.750 18.235 19.000 -0.024 0.000 0.811 507 A HN 0.493 nan 8.150 nan 0.000 0.451 508 L N -2.958 118.241 121.223 -0.041 0.000 2.316 508 L HA 0.363 4.703 4.340 0.000 0.000 0.207 508 L C 1.407 178.250 176.870 -0.044 0.000 1.070 508 L CA 1.374 56.190 54.840 -0.041 0.000 0.820 508 L CB -1.051 40.987 42.059 -0.036 0.000 0.992 508 L HN 0.498 nan 8.230 nan 0.000 0.466 509 G N -1.703 107.082 108.800 -0.026 0.000 2.510 509 G HA2 0.448 4.409 3.960 0.000 0.000 0.277 509 G HA3 0.448 4.409 3.960 0.000 0.000 0.277 509 G C -1.583 173.321 174.900 0.007 0.000 1.223 509 G CA -0.650 44.431 45.100 -0.032 0.000 0.887 509 G HN -0.100 nan 8.290 nan 0.000 0.485 510 L N 0.384 121.605 121.223 -0.003 0.000 2.334 510 L HA 0.853 5.193 4.340 0.000 0.000 0.270 510 L C -0.257 176.683 176.870 0.116 0.000 1.018 510 L CA -0.997 53.816 54.840 -0.044 0.000 0.811 510 L CB 1.768 43.740 42.059 -0.144 0.000 1.271 510 L HN 0.869 nan 8.230 nan 0.000 0.443 511 Y N -0.978 119.254 120.300 -0.112 0.000 2.818 511 Y HA 0.682 5.233 4.550 0.000 0.000 0.341 511 Y C -0.724 175.131 175.900 -0.074 0.000 1.283 511 Y CA -1.174 56.882 58.100 -0.074 0.000 1.075 511 Y CB 1.022 39.451 38.460 -0.051 0.000 1.370 511 Y HN 0.597 nan 8.280 nan 0.000 0.448 512 T N -1.230 113.360 114.554 0.061 0.000 2.926 512 T HA 0.969 5.320 4.350 0.000 0.000 0.289 512 T C -0.168 174.565 174.700 0.055 0.000 1.054 512 T CA -0.347 61.722 62.100 -0.052 0.000 1.015 512 T CB 1.708 70.581 68.868 0.008 0.000 1.167 512 T HN 1.814 nan 8.240 nan 0.000 0.526 513 G N 0.025 108.842 108.800 0.028 0.000 2.561 513 G HA2 0.606 4.567 3.960 0.000 0.000 0.310 513 G HA3 0.606 4.567 3.960 0.000 0.000 0.310 513 G C -2.061 172.885 174.900 0.078 0.000 1.292 513 G CA -1.085 44.068 45.100 0.088 0.000 0.811 513 G HN 0.794 nan 8.290 nan 0.000 0.482 514 K N -0.205 120.256 120.400 0.102 0.000 2.375 514 K HA 0.405 4.725 4.320 0.000 0.000 0.249 514 K C -1.527 175.126 176.600 0.089 0.000 0.942 514 K CA -0.840 55.482 56.287 0.059 0.000 0.806 514 K CB 2.751 35.263 32.500 0.020 0.000 1.227 514 K HN 0.358 nan 8.250 nan 0.000 0.430 515 D N 2.190 122.582 120.400 -0.014 0.000 2.741 515 D HA 0.053 4.693 4.640 0.000 0.000 0.233 515 D C -0.161 175.921 176.300 -0.364 0.000 1.160 515 D CA -0.068 53.822 54.000 -0.184 0.000 1.003 515 D CB -0.177 40.639 40.800 0.026 0.000 1.064 515 D HN 0.513 nan 8.370 nan 0.000 0.503 516 N N 0.795 119.317 118.700 -0.297 0.000 2.160 516 N HA 0.047 4.787 4.740 0.000 0.000 0.226 516 N C -0.033 175.384 175.510 -0.155 0.000 1.256 516 N CA -0.528 52.387 53.050 -0.225 0.000 0.890 516 N CB -0.790 37.637 38.487 -0.099 0.000 1.116 516 N HN 0.107 nan 8.380 nan 0.000 0.517 517 F N 0.641 120.567 119.950 -0.041 0.000 2.450 517 F HA 0.477 5.004 4.527 0.000 0.000 0.339 517 F C 1.226 176.991 175.800 -0.060 0.000 1.146 517 F CA -1.090 56.871 58.000 -0.066 0.000 1.267 517 F CB 0.457 39.394 39.000 -0.105 0.000 1.178 517 F HN -0.111 nan 8.300 nan 0.000 0.585 518 R N -0.352 120.236 120.500 0.147 0.000 3.405 518 R HA -0.208 4.132 4.340 0.000 0.000 0.258 518 R C 1.158 177.480 176.300 0.037 0.000 1.030 518 R CA 0.723 56.859 56.100 0.060 0.000 0.691 518 R CB -2.250 28.126 30.300 0.127 0.000 1.093 518 R HN 1.016 nan 8.270 nan 0.000 0.448 519 T N -3.589 110.964 114.554 -0.002 0.000 2.849 519 T HA -0.146 4.205 4.350 0.000 0.000 0.270 519 T C 1.924 176.663 174.700 0.066 0.000 1.066 519 T CA 1.119 63.228 62.100 0.015 0.000 1.130 519 T CB -0.020 68.823 68.868 -0.042 0.000 0.864 519 T HN 0.502 nan 8.240 nan 0.000 0.481 520 A N 1.743 124.560 122.820 -0.006 0.000 1.929 520 A HA 0.332 4.652 4.320 0.000 0.000 0.216 520 A C 2.704 180.250 177.584 -0.063 0.000 1.176 520 A CA 1.371 53.386 52.037 -0.036 0.000 0.628 520 A CB -1.481 17.466 19.000 -0.089 0.000 0.816 520 A HN 0.579 nan 8.150 nan 0.000 0.444 521 G N -1.512 107.208 108.800 -0.133 0.000 2.421 521 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 521 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 521 G C 1.550 176.490 174.900 0.067 0.000 1.171 521 G CA 1.238 46.296 45.100 -0.071 0.000 0.775 521 G HN 0.566 nan 8.290 nan 0.000 0.543 522 Y N 1.814 122.139 120.300 0.041 0.000 2.165 522 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 522 Y C 2.372 178.317 175.900 0.075 0.000 1.155 522 Y CA 2.173 60.359 58.100 0.143 0.000 1.164 522 Y CB 0.010 38.595 38.460 0.208 0.000 0.978 522 Y HN 0.194 nan 8.280 nan 0.000 0.513 523 D N -0.196 120.327 120.400 0.205 0.000 2.149 523 D HA -0.088 4.552 4.640 0.000 0.000 0.201 523 D C 2.293 178.555 176.300 -0.063 0.000 0.972 523 D CA 1.199 55.260 54.000 0.101 0.000 0.835 523 D CB -0.459 40.417 40.800 0.125 0.000 0.966 523 D HN 0.475 nan 8.370 nan 0.000 0.476 524 A N 0.865 123.614 122.820 -0.117 0.000 1.908 524 A HA -0.160 4.160 4.320 0.000 0.000 0.218 524 A C 2.127 179.445 177.584 -0.444 0.000 1.181 524 A CA 1.060 52.981 52.037 -0.194 0.000 0.627 524 A CB -0.542 18.361 19.000 -0.161 0.000 0.818 524 A HN 0.130 nan 8.150 nan 0.000 0.445 525 L N -2.156 118.641 121.223 -0.710 0.000 2.023 525 L HA 0.092 4.432 4.340 0.000 0.000 0.205 525 L C 1.434 177.649 176.870 -1.092 0.000 1.073 525 L CA 1.709 55.783 54.840 -1.277 0.000 0.745 525 L CB -0.839 40.302 42.059 -1.530 0.000 0.900 525 L HN 0.414 nan 8.230 nan 0.000 0.435 526 F N -1.768 117.980 119.950 -0.337 0.000 2.639 526 F HA 0.221 4.748 4.527 0.000 0.000 0.302 526 F C 2.176 177.909 175.800 -0.111 0.000 1.097 526 F CA -0.173 57.650 58.000 -0.294 0.000 1.294 526 F CB -0.905 37.859 39.000 -0.394 0.000 1.027 526 F HN -0.108 nan 8.300 nan 0.000 0.550 527 S N -0.327 115.381 115.700 0.014 0.000 2.368 527 S HA -0.149 4.321 4.470 0.000 0.000 0.224 527 S C 1.066 175.691 174.600 0.041 0.000 1.029 527 S CA 1.023 59.264 58.200 0.067 0.000 0.988 527 S CB -0.192 63.031 63.200 0.038 0.000 0.838 527 S HN 0.378 nan 8.310 nan 0.000 0.462 528 N N 0.630 119.320 118.700 -0.016 0.000 2.716 528 N HA 0.222 4.962 4.740 0.000 0.000 0.253 528 N C -2.722 172.683 175.510 -0.176 0.000 1.170 528 N CA -1.696 51.306 53.050 -0.079 0.000 0.807 528 N CB 1.495 39.927 38.487 -0.091 0.000 1.183 528 N HN -0.050 nan 8.380 nan 0.000 0.524 529 P HA -0.033 nan 4.420 nan 0.000 0.216 529 P C -1.578 175.148 177.300 -0.958 0.000 1.150 529 P CA 1.058 63.877 63.100 -0.468 0.000 0.837 529 P CB -0.440 30.902 31.700 -0.597 0.000 0.786 530 P HA -0.145 nan 4.420 nan 0.000 0.217 530 P C 1.470 178.245 177.300 -0.874 0.000 1.148 530 P CA 1.710 63.944 63.100 -1.443 0.000 0.834 530 P CB -0.627 30.595 31.700 -0.797 0.000 0.783 531 S N -2.028 113.313 115.700 -0.598 0.000 2.442 531 S HA -0.058 4.412 4.470 0.000 0.000 0.236 531 S C 0.827 174.920 174.600 -0.846 0.000 1.007 531 S CA 1.015 58.852 58.200 -0.604 0.000 0.965 531 S CB -0.739 62.097 63.200 -0.607 0.000 0.773 531 S HN 0.190 nan 8.310 nan 0.000 0.504 532 F N 0.320 120.043 119.950 -0.379 0.000 2.791 532 F HA 0.421 4.948 4.527 0.000 0.000 0.308 532 F C -0.070 175.776 175.800 0.076 0.000 1.138 532 F CA -0.858 56.940 58.000 -0.336 0.000 1.294 532 F CB 0.262 38.844 39.000 -0.696 0.000 0.975 532 F HN -0.005 nan 8.300 nan 0.000 0.512 533 F N 0.935 120.899 119.950 0.022 0.000 2.380 533 F HA 0.470 4.997 4.527 0.000 0.000 0.325 533 F C 0.717 176.623 175.800 0.176 0.000 1.136 533 F CA -1.722 56.311 58.000 0.055 0.000 1.171 533 F CB 0.717 39.678 39.000 -0.064 0.000 1.230 533 F HN -0.203 nan 8.300 nan 0.000 0.554 534 V N 0.000 120.079 119.914 0.275 0.000 2.409 534 V HA 0.000 4.120 4.120 0.000 0.000 0.244 534 V CA 0.000 62.375 62.300 0.125 0.000 1.235 534 V CB 0.000 31.836 31.823 0.022 0.000 1.184 534 V HN 0.000 nan 8.190 nan 0.000 0.556