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 1lpn_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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 2 P HA 0.472 nan 4.420 nan 0.000 0.269 2 P C -0.613 176.838 177.300 0.253 0.000 1.209 2 P CA 0.915 64.065 63.100 0.083 0.000 0.776 2 P CB 0.900 32.527 31.700 -0.123 0.000 0.876 3 T N 0.732 115.487 114.554 0.335 0.000 2.900 3 T HA 0.767 5.117 4.350 0.001 0.000 0.303 3 T C -1.218 173.533 174.700 0.085 0.000 1.142 3 T CA -0.472 61.793 62.100 0.275 0.000 1.007 3 T CB 1.951 70.893 68.868 0.124 0.000 1.156 3 T HN 0.424 nan 8.240 nan 0.000 0.490 4 A N 1.203 123.961 122.820 -0.104 0.000 2.547 4 A HA 0.750 5.070 4.320 0.001 0.000 0.297 4 A C -0.698 176.703 177.584 -0.305 0.000 1.056 4 A CA -0.786 50.984 52.037 -0.445 0.000 0.688 4 A CB 1.566 19.833 19.000 -1.222 0.000 1.282 4 A HN 0.639 nan 8.150 nan 0.000 0.400 5 T N 3.314 117.694 114.554 -0.289 0.000 2.821 5 T HA 0.482 4.832 4.350 0.001 0.000 0.307 5 T C 0.403 174.973 174.700 -0.216 0.000 1.034 5 T CA -0.185 61.810 62.100 -0.175 0.000 0.953 5 T CB -0.008 68.792 68.868 -0.113 0.000 0.968 5 T HN 0.485 nan 8.240 nan 0.000 0.462 6 L N 1.688 122.809 121.223 -0.169 0.000 2.461 6 L HA 0.229 4.569 4.340 0.001 0.000 0.259 6 L C 2.194 178.986 176.870 -0.130 0.000 1.248 6 L CA -0.534 54.206 54.840 -0.166 0.000 0.823 6 L CB -0.009 42.004 42.059 -0.078 0.000 1.111 6 L HN 0.694 nan 8.230 nan 0.000 0.516 7 A N 1.226 123.956 122.820 -0.150 0.000 1.940 7 A HA -0.194 4.126 4.320 0.001 0.000 0.219 7 A C 1.506 179.055 177.584 -0.058 0.000 1.176 7 A CA 1.988 53.959 52.037 -0.110 0.000 0.631 7 A CB -0.824 18.099 19.000 -0.129 0.000 0.814 7 A HN 0.920 nan 8.150 nan 0.000 0.446 8 N N -0.880 117.800 118.700 -0.033 0.000 2.362 8 N HA 0.265 5.006 4.740 0.001 0.000 0.211 8 N C 0.918 176.431 175.510 0.004 0.000 1.170 8 N CA 0.909 53.959 53.050 -0.001 0.000 0.828 8 N CB -0.471 38.035 38.487 0.032 0.000 1.034 8 N HN 0.765 nan 8.380 nan 0.000 0.475 9 G N -0.342 108.449 108.800 -0.015 0.000 2.184 9 G HA2 -0.284 3.676 3.960 0.001 0.000 0.264 9 G HA3 -0.284 3.676 3.960 0.001 0.000 0.264 9 G C -0.600 174.304 174.900 0.007 0.000 0.975 9 G CA 0.324 45.419 45.100 -0.009 0.000 0.642 9 G HN 0.494 nan 8.290 nan 0.000 0.536 10 D N 1.029 121.445 120.400 0.026 0.000 2.389 10 D HA 0.502 5.142 4.640 0.001 0.000 0.247 10 D C 0.346 176.672 176.300 0.044 0.000 1.128 10 D CA 0.735 54.771 54.000 0.061 0.000 0.884 10 D CB 1.086 41.954 40.800 0.113 0.000 1.194 10 D HN 0.058 nan 8.370 nan 0.000 0.441 11 T N 2.541 117.132 114.554 0.062 0.000 2.791 11 T HA 0.512 4.862 4.350 0.001 0.000 0.288 11 T C 0.353 175.126 174.700 0.123 0.000 0.999 11 T CA -0.657 61.474 62.100 0.051 0.000 0.952 11 T CB 0.298 69.183 68.868 0.029 0.000 0.938 11 T HN 0.276 nan 8.240 nan 0.000 0.444 12 I N 0.405 121.073 120.570 0.165 0.000 2.822 12 I HA 0.807 4.978 4.170 0.001 0.000 0.312 12 I C -0.353 175.971 176.117 0.346 0.000 1.011 12 I CA -0.729 60.771 61.300 0.333 0.000 1.105 12 I CB 2.072 40.411 38.000 0.567 0.000 1.291 12 I HN 0.311 nan 8.210 nan 0.000 0.474 13 T N 2.584 117.361 114.554 0.373 0.000 2.855 13 T HA 0.682 5.033 4.350 0.001 0.000 0.281 13 T C 0.170 175.072 174.700 0.338 0.000 1.007 13 T CA -0.432 61.850 62.100 0.304 0.000 1.009 13 T CB 1.693 70.633 68.868 0.119 0.000 0.983 13 T HN 0.981 nan 8.240 nan 0.000 0.455 14 G N 0.753 109.592 108.800 0.064 0.000 3.119 14 G HA2 0.700 4.661 3.960 0.001 0.000 0.206 14 G HA3 0.700 4.661 3.960 0.001 0.000 0.206 14 G C -1.537 173.186 174.900 -0.294 0.000 1.313 14 G CA -0.578 44.279 45.100 -0.406 0.000 1.010 14 G HN 0.630 nan 8.290 nan 0.000 0.578 15 L N -0.242 120.757 121.223 -0.374 0.000 2.365 15 L HA 0.631 4.971 4.340 0.001 0.000 0.273 15 L C -0.832 175.918 176.870 -0.201 0.000 1.000 15 L CA -0.910 53.802 54.840 -0.214 0.000 0.819 15 L CB 2.009 43.969 42.059 -0.164 0.000 1.284 15 L HN 0.479 nan 8.230 nan 0.000 0.418 16 N N 3.522 122.148 118.700 -0.123 0.000 2.500 16 N HA 0.471 5.211 4.740 0.001 0.000 0.236 16 N C 0.204 175.675 175.510 -0.066 0.000 1.022 16 N CA 0.282 53.280 53.050 -0.087 0.000 0.935 16 N CB 1.502 39.956 38.487 -0.055 0.000 1.147 16 N HN 0.743 nan 8.380 nan 0.000 0.512 17 A N 4.194 126.976 122.820 -0.064 0.000 2.302 17 A HA 0.198 4.518 4.320 0.001 0.000 0.219 17 A C 1.363 178.927 177.584 -0.032 0.000 1.243 17 A CA -0.114 51.894 52.037 -0.048 0.000 0.856 17 A CB -0.680 18.290 19.000 -0.050 0.000 0.893 17 A HN 0.775 nan 8.150 nan 0.000 0.491 18 I N -2.010 118.544 120.570 -0.027 0.000 4.519 18 I HA -0.402 3.769 4.170 0.001 0.000 0.056 18 I C 1.768 177.879 176.117 -0.011 0.000 0.610 18 I CA 2.337 63.627 61.300 -0.017 0.000 0.951 18 I CB -1.626 36.365 38.000 -0.015 0.000 0.858 18 I HN 0.609 nan 8.210 nan 0.000 0.164 19 I N 0.776 121.338 120.570 -0.014 0.000 3.251 19 I HA 0.113 4.284 4.170 0.001 0.000 0.277 19 I C 0.790 176.904 176.117 -0.004 0.000 1.268 19 I CA 1.145 62.440 61.300 -0.009 0.000 1.449 19 I CB -0.280 37.712 38.000 -0.014 0.000 1.083 19 I HN 0.690 nan 8.210 nan 0.000 0.464 20 N N 0.240 118.935 118.700 -0.008 0.000 3.227 20 N HA 0.323 5.063 4.740 0.001 0.000 0.241 20 N C -1.570 173.932 175.510 -0.013 0.000 1.480 20 N CA -0.842 52.210 53.050 0.003 0.000 0.886 20 N CB 1.439 39.928 38.487 0.003 0.000 1.406 20 N HN 0.080 nan 8.380 nan 0.000 0.514 21 E N -0.134 120.068 120.200 0.003 0.000 2.199 21 E HA 0.685 5.035 4.350 0.001 0.000 0.269 21 E C -1.225 175.326 176.600 -0.082 0.000 0.899 21 E CA -0.928 55.437 56.400 -0.059 0.000 0.772 21 E CB 2.252 31.957 29.700 0.008 0.000 1.155 21 E HN 0.660 nan 8.360 nan 0.000 0.408 22 A N 2.719 125.383 122.820 -0.259 0.000 2.435 22 A HA 0.731 5.051 4.320 0.001 0.000 0.304 22 A C -1.505 175.833 177.584 -0.409 0.000 1.064 22 A CA -0.652 51.269 52.037 -0.193 0.000 0.727 22 A CB 0.677 19.595 19.000 -0.136 0.000 1.284 22 A HN 0.528 nan 8.150 nan 0.000 0.415 23 F N 2.126 122.108 119.950 0.053 0.000 2.532 23 F HA 0.465 4.992 4.527 0.001 0.000 0.365 23 F C -0.307 175.481 175.800 -0.020 0.000 1.112 23 F CA -0.279 57.791 58.000 0.116 0.000 1.082 23 F CB 1.229 40.383 39.000 0.258 0.000 1.319 23 F HN 0.347 nan 8.300 nan 0.000 0.457 24 L N 1.868 123.122 121.223 0.053 0.000 2.322 24 L HA 0.764 5.104 4.340 0.001 0.000 0.279 24 L C 1.020 177.914 176.870 0.040 0.000 1.036 24 L CA -0.941 53.823 54.840 -0.127 0.000 0.807 24 L CB 1.562 43.341 42.059 -0.466 0.000 1.226 24 L HN 0.803 nan 8.230 nan 0.000 0.433 25 G N 2.623 111.426 108.800 0.004 0.000 2.160 25 G HA2 -0.252 3.708 3.960 0.001 0.000 0.244 25 G HA3 -0.252 3.708 3.960 0.001 0.000 0.244 25 G C -0.060 174.877 174.900 0.061 0.000 1.022 25 G CA -0.379 44.776 45.100 0.093 0.000 0.741 25 G HN 0.487 nan 8.290 nan 0.000 0.508 26 I N 1.636 122.083 120.570 -0.206 0.000 2.436 26 I HA 0.221 4.392 4.170 0.001 0.000 0.289 26 I C -1.797 174.122 176.117 -0.329 0.000 1.083 26 I CA -2.028 58.962 61.300 -0.518 0.000 1.372 26 I CB 0.935 38.558 38.000 -0.629 0.000 1.408 26 I HN -0.098 nan 8.210 nan 0.000 0.516 27 P HA 0.009 nan 4.420 nan 0.000 0.271 27 P C -0.058 176.996 177.300 -0.409 0.000 1.226 27 P CA 0.036 62.877 63.100 -0.432 0.000 0.765 27 P CB 0.240 31.505 31.700 -0.725 0.000 0.835 28 F N 1.884 121.641 119.950 -0.321 0.000 2.706 28 F HA 0.733 5.261 4.527 0.001 0.000 0.308 28 F C 0.178 176.030 175.800 0.087 0.000 1.095 28 F CA -0.577 57.320 58.000 -0.172 0.000 1.244 28 F CB 0.190 38.938 39.000 -0.419 0.000 1.063 28 F HN 0.257 nan 8.300 nan 0.000 0.582 29 A N 0.119 122.728 122.820 -0.350 0.000 2.587 29 A HA 0.581 4.902 4.320 0.001 0.000 0.293 29 A C -0.938 176.679 177.584 0.056 0.000 1.087 29 A CA -0.806 51.158 52.037 -0.121 0.000 0.692 29 A CB 0.967 19.751 19.000 -0.361 0.000 1.291 29 A HN 0.056 nan 8.150 nan 0.000 0.407 30 E N 1.101 121.354 120.200 0.089 0.000 2.384 30 E HA 0.259 4.609 4.350 0.001 0.000 0.266 30 E C -2.329 174.275 176.600 0.007 0.000 1.012 30 E CA -1.414 55.031 56.400 0.075 0.000 0.901 30 E CB 0.056 29.762 29.700 0.010 0.000 0.967 30 E HN 0.235 nan 8.360 nan 0.000 0.435 31 P HA -0.014 nan 4.420 nan 0.000 0.258 31 P C -2.095 175.186 177.300 -0.031 0.000 1.187 31 P CA -0.624 62.463 63.100 -0.022 0.000 0.767 31 P CB -0.012 31.688 31.700 -0.001 0.000 0.770 32 P HA -0.025 nan 4.420 nan 0.000 0.261 32 P C -0.018 177.247 177.300 -0.059 0.000 1.650 32 P CA 0.205 63.276 63.100 -0.048 0.000 0.846 32 P CB -0.199 31.472 31.700 -0.049 0.000 1.758 33 V N -3.713 116.175 119.914 -0.044 0.000 3.109 33 V HA 0.834 4.954 4.120 0.001 0.000 0.317 33 V C 1.163 177.236 176.094 -0.034 0.000 1.074 33 V CA 0.159 62.434 62.300 -0.041 0.000 1.033 33 V CB 0.435 32.243 31.823 -0.025 0.000 1.111 33 V HN 0.470 nan 8.190 nan 0.000 0.458 34 G N 1.696 110.480 108.800 -0.026 0.000 2.651 34 G HA2 -0.368 3.593 3.960 0.001 0.000 0.315 34 G HA3 -0.368 3.593 3.960 0.001 0.000 0.315 34 G C 0.637 175.530 174.900 -0.011 0.000 1.258 34 G CA 0.873 45.967 45.100 -0.009 0.000 1.002 34 G HN 1.017 nan 8.290 nan 0.000 0.551 35 N N 0.797 119.501 118.700 0.007 0.000 2.550 35 N HA 0.079 4.819 4.740 0.001 0.000 0.186 35 N C 2.061 177.582 175.510 0.019 0.000 1.110 35 N CA 0.630 53.694 53.050 0.024 0.000 0.912 35 N CB -0.017 38.489 38.487 0.032 0.000 0.968 35 N HN 0.468 nan 8.380 nan 0.000 0.448 36 L N 0.055 121.274 121.223 -0.005 0.000 2.558 36 L HA 0.115 4.455 4.340 0.001 0.000 0.225 36 L C 0.941 177.787 176.870 -0.040 0.000 1.128 36 L CA -0.050 54.787 54.840 -0.005 0.000 0.868 36 L CB 0.108 42.162 42.059 -0.009 0.000 1.006 36 L HN -0.043 nan 8.230 nan 0.000 0.454 37 R N 0.074 120.504 120.500 -0.117 0.000 2.585 37 R HA -0.075 4.266 4.340 0.001 0.000 0.275 37 R C 0.364 176.498 176.300 -0.277 0.000 1.018 37 R CA 0.324 56.206 56.100 -0.363 0.000 1.072 37 R CB 0.205 30.149 30.300 -0.593 0.000 0.953 37 R HN 0.065 nan 8.270 nan 0.000 0.419 38 F N -0.910 119.087 119.950 0.078 0.000 2.825 38 F HA -0.351 4.176 4.527 0.001 0.000 0.358 38 F C 0.363 176.188 175.800 0.042 0.000 0.639 38 F CA 1.036 59.069 58.000 0.055 0.000 1.153 38 F CB -1.208 37.827 39.000 0.057 0.000 1.610 38 F HN 0.477 nan 8.300 nan 0.000 0.305 39 K N 1.676 122.161 120.400 0.142 0.000 2.087 39 K HA 0.325 4.645 4.320 0.001 0.000 0.255 39 K C 0.141 176.790 176.600 0.082 0.000 0.988 39 K CA -0.807 55.545 56.287 0.108 0.000 0.915 39 K CB 0.523 33.072 32.500 0.081 0.000 1.043 39 K HN -0.126 nan 8.250 nan 0.000 0.457 40 D N 2.954 123.405 120.400 0.085 0.000 2.478 40 D HA 0.004 4.644 4.640 0.001 0.000 0.234 40 D C -2.007 174.336 176.300 0.072 0.000 1.154 40 D CA -0.471 53.582 54.000 0.090 0.000 0.874 40 D CB -0.074 40.787 40.800 0.102 0.000 1.198 40 D HN 0.231 nan 8.370 nan 0.000 0.455 41 P HA 0.057 nan 4.420 nan 0.000 0.271 41 P C -0.711 176.628 177.300 0.065 0.000 1.218 41 P CA -0.344 62.788 63.100 0.053 0.000 0.780 41 P CB 0.760 32.500 31.700 0.066 0.000 0.901 42 V N 4.981 124.922 119.914 0.045 0.000 2.435 42 V HA 0.263 4.383 4.120 0.001 0.000 0.290 42 V C -2.054 174.088 176.094 0.080 0.000 1.030 42 V CA -2.177 60.158 62.300 0.058 0.000 0.881 42 V CB 1.133 32.977 31.823 0.036 0.000 0.983 42 V HN 0.526 nan 8.190 nan 0.000 0.445 43 P HA -0.077 nan 4.420 nan 0.000 0.264 43 P C -0.832 176.566 177.300 0.164 0.000 1.179 43 P CA 0.174 63.374 63.100 0.166 0.000 0.763 43 P CB 0.123 31.915 31.700 0.152 0.000 0.806 44 Y N 3.228 123.591 120.300 0.105 0.000 2.537 44 Y HA 0.128 4.678 4.550 0.001 0.000 0.339 44 Y C 0.015 175.972 175.900 0.096 0.000 1.066 44 Y CA 0.631 58.781 58.100 0.084 0.000 1.357 44 Y CB 0.063 38.588 38.460 0.108 0.000 1.175 44 Y HN 0.249 nan 8.280 nan 0.000 0.525 45 S N 4.301 119.705 115.700 -0.493 0.000 2.462 45 S HA 0.855 5.325 4.470 0.001 0.000 0.294 45 S C 0.043 174.247 174.600 -0.660 0.000 1.144 45 S CA -0.014 57.971 58.200 -0.359 0.000 1.088 45 S CB 1.189 64.265 63.200 -0.206 0.000 1.009 45 S HN 1.187 nan 8.310 nan 0.000 0.484 46 G N 1.080 109.713 108.800 -0.279 0.000 2.368 46 G HA2 0.337 4.297 3.960 0.001 0.000 0.302 46 G HA3 0.337 4.297 3.960 0.001 0.000 0.302 46 G C -1.401 173.583 174.900 0.139 0.000 1.329 46 G CA -0.729 44.297 45.100 -0.124 0.000 0.935 46 G HN 0.670 nan 8.290 nan 0.000 0.590 47 S N -0.945 114.867 115.700 0.187 0.000 2.473 47 S HA 0.671 5.141 4.470 0.001 0.000 0.307 47 S C 0.779 175.535 174.600 0.260 0.000 1.094 47 S CA -0.736 57.581 58.200 0.196 0.000 1.070 47 S CB 1.000 64.272 63.200 0.121 0.000 1.019 47 S HN 0.643 nan 8.310 nan 0.000 0.480 48 L N 2.301 123.691 121.223 0.279 0.000 2.766 48 L HA 0.315 4.655 4.340 0.001 0.000 0.242 48 L C 0.297 177.327 176.870 0.268 0.000 1.136 48 L CA -0.218 54.828 54.840 0.344 0.000 0.933 48 L CB 0.014 42.324 42.059 0.417 0.000 1.241 48 L HN 0.561 nan 8.230 nan 0.000 0.522 49 D N 1.343 121.853 120.400 0.182 0.000 2.531 49 D HA 0.139 4.780 4.640 0.001 0.000 0.239 49 D C 1.368 177.731 176.300 0.106 0.000 1.144 49 D CA 1.593 55.670 54.000 0.129 0.000 0.869 49 D CB 0.843 41.697 40.800 0.091 0.000 1.160 49 D HN 0.327 nan 8.370 nan 0.000 0.484 50 G N 2.960 111.816 108.800 0.094 0.000 2.162 50 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 50 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 50 G C 0.287 175.201 174.900 0.024 0.000 0.976 50 G CA 0.429 45.563 45.100 0.056 0.000 0.655 50 G HN 0.607 nan 8.290 nan 0.000 0.533 51 Q N -0.056 119.764 119.800 0.033 0.000 2.227 51 Q HA 0.535 4.876 4.340 0.001 0.000 0.245 51 Q C 0.049 175.861 176.000 -0.312 0.000 0.926 51 Q CA -0.334 55.366 55.803 -0.172 0.000 0.895 51 Q CB 1.150 29.737 28.738 -0.252 0.000 1.230 51 Q HN 0.331 nan 8.270 nan 0.000 0.450 52 K N 1.564 121.687 120.400 -0.461 0.000 2.159 52 K HA 0.415 4.735 4.320 0.001 0.000 0.266 52 K C -1.023 175.189 176.600 -0.646 0.000 0.975 52 K CA -0.364 55.722 56.287 -0.335 0.000 0.865 52 K CB 0.990 33.389 32.500 -0.169 0.000 1.087 52 K HN 0.399 nan 8.250 nan 0.000 0.446 53 F N 1.417 121.414 119.950 0.079 0.000 2.550 53 F HA 0.122 4.649 4.527 0.001 0.000 0.348 53 F C 1.020 176.809 175.800 -0.019 0.000 1.219 53 F CA -0.673 57.364 58.000 0.061 0.000 1.203 53 F CB 1.193 40.290 39.000 0.162 0.000 1.436 53 F HN 0.550 nan 8.300 nan 0.000 0.541 54 T N -3.097 111.470 114.554 0.022 0.000 3.044 54 T HA 0.312 4.662 4.350 0.001 0.000 0.260 54 T C 0.310 174.967 174.700 -0.072 0.000 1.019 54 T CA 0.113 62.185 62.100 -0.047 0.000 0.921 54 T CB -0.034 68.795 68.868 -0.064 0.000 1.053 54 T HN 0.289 nan 8.240 nan 0.000 0.533 55 S N -0.108 115.558 115.700 -0.056 0.000 2.556 55 S HA 0.638 5.109 4.470 0.001 0.000 0.271 55 S C -1.223 173.346 174.600 -0.053 0.000 1.135 55 S CA -1.073 57.090 58.200 -0.062 0.000 0.858 55 S CB 0.656 63.857 63.200 0.001 0.000 1.114 55 S HN 0.184 nan 8.310 nan 0.000 0.468 56 Y N 1.485 121.799 120.300 0.024 0.000 2.597 56 Y HA 0.452 5.003 4.550 0.001 0.000 0.336 56 Y C 1.589 177.498 175.900 0.016 0.000 1.216 56 Y CA 1.260 59.376 58.100 0.025 0.000 1.463 56 Y CB 0.351 38.814 38.460 0.004 0.000 1.303 56 Y HN 1.054 nan 8.280 nan 0.000 0.576 57 G N 3.164 112.075 108.800 0.185 0.000 2.563 57 G HA2 0.415 4.375 3.960 0.001 0.000 0.283 57 G HA3 0.415 4.375 3.960 0.001 0.000 0.283 57 G C -2.508 172.433 174.900 0.068 0.000 1.309 57 G CA -1.360 43.800 45.100 0.100 0.000 1.022 57 G HN 0.446 nan 8.290 nan 0.000 0.501 58 P HA 0.216 nan 4.420 nan 0.000 0.274 58 P C -0.207 177.073 177.300 -0.033 0.000 1.237 58 P CA -0.246 62.840 63.100 -0.023 0.000 0.793 58 P CB 1.190 32.866 31.700 -0.040 0.000 0.977 59 S N 0.031 115.687 115.700 -0.073 0.000 2.645 59 S HA 0.248 4.718 4.470 0.001 0.000 0.266 59 S C 0.537 175.070 174.600 -0.112 0.000 1.258 59 S CA -0.568 57.576 58.200 -0.094 0.000 0.990 59 S CB 0.223 63.334 63.200 -0.149 0.000 0.967 59 S HN 0.516 nan 8.310 nan 0.000 0.556 60 c N 2.475 121.006 118.600 -0.116 0.000 2.639 60 c HA 0.275 4.845 4.570 0.001 0.000 0.360 60 c C 1.058 174.964 174.090 -0.307 0.000 1.351 60 c CA -0.899 55.315 56.329 -0.192 0.000 2.408 60 c CB -0.592 41.843 42.510 -0.126 0.000 2.517 60 c HN 0.678 nan 8.230 nan 0.000 0.696 61 M N 2.120 121.353 119.600 -0.611 0.000 2.245 61 M HA 0.069 4.549 4.480 0.001 0.000 0.335 61 M C 0.165 176.166 176.300 -0.498 0.000 1.155 61 M CA 1.236 56.028 55.300 -0.847 0.000 1.055 61 M CB -0.285 31.094 32.600 -2.035 0.000 1.670 61 M HN 0.632 nan 8.290 nan 0.000 0.447 62 Q N 1.715 121.392 119.800 -0.204 0.000 2.306 62 Q HA 0.404 4.744 4.340 0.001 0.000 0.265 62 Q C -0.680 175.455 176.000 0.225 0.000 1.022 62 Q CA -0.523 55.317 55.803 0.061 0.000 0.853 62 Q CB 2.323 31.114 28.738 0.087 0.000 1.327 62 Q HN 0.602 nan 8.270 nan 0.000 0.449 63 Q N 1.776 121.769 119.800 0.321 0.000 2.241 63 Q HA 0.160 4.500 4.340 0.001 0.000 0.254 63 Q C -0.382 175.746 176.000 0.214 0.000 0.917 63 Q CA -0.587 55.413 55.803 0.328 0.000 0.919 63 Q CB 0.960 29.921 28.738 0.373 0.000 1.237 63 Q HN 0.425 nan 8.270 nan 0.000 0.434 64 N N 5.490 124.279 118.700 0.148 0.000 2.429 64 N HA 0.017 4.757 4.740 0.001 0.000 0.271 64 N C -1.838 173.694 175.510 0.036 0.000 1.272 64 N CA -1.431 51.656 53.050 0.061 0.000 0.921 64 N CB 1.019 39.527 38.487 0.034 0.000 1.128 64 N HN 0.497 nan 8.380 nan 0.000 0.481 65 P HA -0.114 nan 4.420 nan 0.000 0.221 65 P C 0.104 177.274 177.300 -0.216 0.000 1.145 65 P CA 1.173 64.102 63.100 -0.284 0.000 0.795 65 P CB 0.492 31.848 31.700 -0.573 0.000 0.775 66 E N -0.116 120.024 120.200 -0.101 0.000 2.444 66 E HA 0.160 4.510 4.350 0.001 0.000 0.191 66 E C 1.217 177.801 176.600 -0.026 0.000 1.041 66 E CA -0.140 56.225 56.400 -0.058 0.000 0.883 66 E CB 0.007 29.679 29.700 -0.047 0.000 1.024 66 E HN 0.183 nan 8.360 nan 0.000 0.470 67 G N 0.735 109.535 108.800 0.001 0.000 2.614 67 G HA2 0.234 4.195 3.960 0.001 0.000 0.239 67 G HA3 0.234 4.195 3.960 0.001 0.000 0.239 67 G C 0.052 174.959 174.900 0.013 0.000 1.240 67 G CA 0.510 45.628 45.100 0.029 0.000 0.842 67 G HN 0.084 nan 8.290 nan 0.000 0.584 68 T N -0.840 113.712 114.554 -0.003 0.000 2.726 68 T HA 0.191 4.541 4.350 0.001 0.000 0.314 68 T C 0.487 175.152 174.700 -0.058 0.000 1.836 68 T CA 0.004 62.050 62.100 -0.089 0.000 0.999 68 T CB 0.015 68.748 68.868 -0.225 0.000 1.800 68 T HN 0.902 nan 8.240 nan 0.000 0.507 69 Y N 0.395 120.720 120.300 0.042 0.000 2.516 69 Y HA 0.497 5.048 4.550 0.001 0.000 0.291 69 Y C 0.784 176.695 175.900 0.018 0.000 1.131 69 Y CA -0.153 57.963 58.100 0.027 0.000 1.281 69 Y CB -0.430 38.044 38.460 0.023 0.000 1.013 69 Y HN 0.502 nan 8.280 nan 0.000 0.554 70 E N 0.999 121.077 120.200 -0.204 0.000 2.385 70 E HA 0.198 4.549 4.350 0.001 0.000 0.254 70 E C -0.381 176.189 176.600 -0.049 0.000 1.228 70 E CA -0.648 55.700 56.400 -0.086 0.000 0.956 70 E CB 0.524 30.112 29.700 -0.186 0.000 1.116 70 E HN 0.122 nan 8.360 nan 0.000 0.507 71 E N 1.538 121.719 120.200 -0.032 0.000 2.199 71 E HA 0.299 4.649 4.350 0.001 0.000 0.265 71 E C -0.880 175.698 176.600 -0.038 0.000 0.882 71 E CA -0.499 55.886 56.400 -0.025 0.000 0.759 71 E CB 1.397 31.092 29.700 -0.008 0.000 1.148 71 E HN 0.599 nan 8.360 nan 0.000 0.412 72 N N 1.815 120.491 118.700 -0.040 0.000 3.020 72 N HA 0.135 4.875 4.740 0.001 0.000 0.248 72 N C 0.415 175.902 175.510 -0.038 0.000 1.480 72 N CA -0.662 52.362 53.050 -0.043 0.000 0.874 72 N CB 1.027 39.481 38.487 -0.055 0.000 1.433 72 N HN 0.167 nan 8.380 nan 0.000 0.530 73 L N 1.111 122.311 121.223 -0.039 0.000 1.970 73 L HA 0.040 4.380 4.340 0.001 0.000 0.212 73 L C -0.884 175.963 176.870 -0.038 0.000 1.071 73 L CA 2.138 56.956 54.840 -0.037 0.000 0.751 73 L CB -1.860 40.176 42.059 -0.038 0.000 0.889 73 L HN 0.579 nan 8.230 nan 0.000 0.432 74 P HA -0.226 nan 4.420 nan 0.000 0.216 74 P C 1.542 178.818 177.300 -0.039 0.000 1.153 74 P CA 1.701 64.778 63.100 -0.039 0.000 0.858 74 P CB -0.093 31.585 31.700 -0.037 0.000 0.789 75 K N -0.245 120.132 120.400 -0.037 0.000 2.002 75 K HA -0.131 4.189 4.320 0.001 0.000 0.209 75 K C 2.020 178.600 176.600 -0.033 0.000 1.048 75 K CA 1.643 57.910 56.287 -0.034 0.000 0.930 75 K CB -0.689 31.792 32.500 -0.031 0.000 0.714 75 K HN -0.044 nan 8.250 nan 0.000 0.438 76 A N 1.003 123.804 122.820 -0.032 0.000 1.933 76 A HA -0.109 4.211 4.320 0.001 0.000 0.218 76 A C 2.293 179.854 177.584 -0.038 0.000 1.175 76 A CA 1.938 53.956 52.037 -0.030 0.000 0.628 76 A CB -0.713 18.271 19.000 -0.026 0.000 0.814 76 A HN 0.522 nan 8.150 nan 0.000 0.444 77 A N -0.418 122.378 122.820 -0.041 0.000 1.898 77 A HA 0.041 4.361 4.320 0.001 0.000 0.216 77 A C 2.173 179.719 177.584 -0.062 0.000 1.181 77 A CA 1.335 53.344 52.037 -0.046 0.000 0.620 77 A CB -0.525 18.451 19.000 -0.041 0.000 0.819 77 A HN 0.450 nan 8.150 nan 0.000 0.442 78 L N -0.642 120.542 121.223 -0.066 0.000 2.056 78 L HA -0.170 4.171 4.340 0.001 0.000 0.207 78 L C 2.125 178.918 176.870 -0.127 0.000 1.078 78 L CA 1.477 56.261 54.840 -0.094 0.000 0.749 78 L CB -0.577 41.438 42.059 -0.074 0.000 0.901 78 L HN 0.334 nan 8.230 nan 0.000 0.433 79 D N -0.148 120.199 120.400 -0.088 0.000 2.144 79 D HA -0.174 4.466 4.640 0.001 0.000 0.199 79 D C 2.147 178.387 176.300 -0.100 0.000 0.984 79 D CA 0.726 54.675 54.000 -0.085 0.000 0.834 79 D CB 0.029 40.804 40.800 -0.041 0.000 0.955 79 D HN 0.101 nan 8.370 nan 0.000 0.465 80 L N 0.937 122.110 121.223 -0.082 0.000 1.989 80 L HA -0.159 4.181 4.340 0.001 0.000 0.211 80 L C 2.279 179.088 176.870 -0.102 0.000 1.071 80 L CA 1.417 56.214 54.840 -0.071 0.000 0.749 80 L CB -0.888 41.140 42.059 -0.052 0.000 0.890 80 L HN -0.068 nan 8.230 nan 0.000 0.431 81 V N 0.017 119.844 119.914 -0.145 0.000 2.358 81 V HA -0.324 3.796 4.120 0.001 0.000 0.246 81 V C 2.779 178.617 176.094 -0.427 0.000 1.047 81 V CA 1.926 64.106 62.300 -0.200 0.000 1.035 81 V CB -0.464 31.244 31.823 -0.192 0.000 0.658 81 V HN 0.399 nan 8.190 nan 0.000 0.452 82 M N -0.551 118.724 119.600 -0.542 0.000 2.117 82 M HA -0.163 4.318 4.480 0.001 0.000 0.262 82 M C 1.903 177.998 176.300 -0.341 0.000 1.065 82 M CA 1.500 56.339 55.300 -0.769 0.000 1.114 82 M CB -0.387 31.931 32.600 -0.471 0.000 1.361 82 M HN 0.301 nan 8.290 nan 0.000 0.408 83 Q N 0.494 120.199 119.800 -0.157 0.000 2.280 83 Q HA 0.121 4.461 4.340 0.001 0.000 0.202 83 Q C 0.464 176.465 176.000 0.001 0.000 0.903 83 Q CA 0.077 55.856 55.803 -0.040 0.000 0.948 83 Q CB -0.357 28.367 28.738 -0.023 0.000 1.058 83 Q HN 0.462 nan 8.270 nan 0.000 0.493 84 S N -0.116 115.583 115.700 -0.001 0.000 2.549 84 S HA 0.206 4.676 4.470 0.001 0.000 0.279 84 S C 0.966 175.625 174.600 0.098 0.000 1.321 84 S CA -0.550 57.677 58.200 0.044 0.000 1.054 84 S CB 1.277 64.504 63.200 0.046 0.000 0.899 84 S HN -0.175 nan 8.310 nan 0.000 0.497 85 K N 2.589 123.027 120.400 0.065 0.000 2.211 85 K HA -0.006 4.315 4.320 0.001 0.000 0.204 85 K C 1.696 178.334 176.600 0.063 0.000 1.047 85 K CA 0.977 57.299 56.287 0.058 0.000 0.935 85 K CB -0.863 31.657 32.500 0.033 0.000 0.728 85 K HN 0.568 nan 8.250 nan 0.000 0.452 86 V N -0.097 119.862 119.914 0.076 0.000 2.407 86 V HA -0.143 3.977 4.120 0.001 0.000 0.245 86 V C 1.842 177.982 176.094 0.077 0.000 1.041 86 V CA 1.324 63.660 62.300 0.060 0.000 1.040 86 V CB -0.444 31.413 31.823 0.057 0.000 0.671 86 V HN 0.190 nan 8.190 nan 0.000 0.455 87 F N 1.318 121.256 119.950 -0.019 0.000 2.146 87 F HA -0.125 4.402 4.527 0.000 0.000 0.298 87 F C 2.485 178.268 175.800 -0.027 0.000 1.096 87 F CA 1.611 59.596 58.000 -0.024 0.000 1.275 87 F CB -0.083 38.905 39.000 -0.021 0.000 1.008 87 F HN 0.136 nan 8.300 nan 0.000 0.480 88 E N 0.467 120.798 120.200 0.218 0.000 2.204 88 E HA -0.184 4.166 4.350 0.001 0.000 0.195 88 E C 2.279 178.871 176.600 -0.013 0.000 0.990 88 E CA 1.058 57.524 56.400 0.109 0.000 0.821 88 E CB -0.592 29.169 29.700 0.101 0.000 0.750 88 E HN 0.540 nan 8.360 nan 0.000 0.477 89 A N 0.961 123.766 122.820 -0.025 0.000 1.861 89 A HA -0.037 4.283 4.320 0.001 0.000 0.212 89 A C 2.390 179.917 177.584 -0.096 0.000 1.199 89 A CA 1.010 53.019 52.037 -0.047 0.000 0.613 89 A CB -0.626 18.359 19.000 -0.024 0.000 0.846 89 A HN 0.167 nan 8.150 nan 0.000 0.446 90 V N -0.688 119.141 119.914 -0.141 0.000 2.667 90 V HA 0.052 4.172 4.120 0.001 0.000 0.252 90 V C 1.041 176.973 176.094 -0.270 0.000 1.065 90 V CA 2.120 64.311 62.300 -0.181 0.000 1.083 90 V CB 0.355 32.070 31.823 -0.180 0.000 0.692 90 V HN 0.419 nan 8.190 nan 0.000 0.468 91 S N 2.041 117.500 115.700 -0.401 0.000 2.216 91 S HA 0.462 4.933 4.470 0.001 0.000 0.156 91 S C -2.674 171.750 174.600 -0.293 0.000 1.665 91 S CA -1.099 56.826 58.200 -0.458 0.000 1.262 91 S CB 1.009 63.696 63.200 -0.855 0.000 1.207 91 S HN 0.551 nan 8.310 nan 0.000 0.427 92 P HA 0.365 nan 4.420 nan 0.000 0.279 92 P C -0.683 176.570 177.300 -0.078 0.000 1.239 92 P CA -0.200 62.850 63.100 -0.082 0.000 0.789 92 P CB 1.418 33.083 31.700 -0.059 0.000 0.933 93 S N 0.940 116.603 115.700 -0.062 0.000 2.632 93 S HA 0.828 5.298 4.470 0.001 0.000 0.289 93 S C -0.643 173.892 174.600 -0.108 0.000 1.115 93 S CA -0.815 57.328 58.200 -0.094 0.000 0.889 93 S CB 1.805 64.944 63.200 -0.102 0.000 1.116 93 S HN 0.587 nan 8.310 nan 0.000 0.486 94 S N -0.941 114.666 115.700 -0.155 0.000 2.595 94 S HA 0.340 4.811 4.470 0.001 0.000 0.270 94 S C -0.215 174.255 174.600 -0.216 0.000 1.145 94 S CA -0.579 57.529 58.200 -0.154 0.000 0.825 94 S CB 1.346 64.492 63.200 -0.090 0.000 1.107 94 S HN 0.793 nan 8.310 nan 0.000 0.461 95 E N 0.496 120.574 120.200 -0.203 0.000 2.274 95 E HA -0.048 4.302 4.350 0.001 0.000 0.194 95 E C -0.383 176.140 176.600 -0.130 0.000 0.996 95 E CA 0.505 56.778 56.400 -0.211 0.000 0.840 95 E CB 0.108 29.724 29.700 -0.141 0.000 0.772 95 E HN 0.464 nan 8.360 nan 0.000 0.491 96 D N 0.152 120.495 120.400 -0.096 0.000 2.422 96 D HA 0.015 4.655 4.640 0.001 0.000 0.227 96 D C 0.066 176.322 176.300 -0.073 0.000 1.190 96 D CA -0.330 53.628 54.000 -0.069 0.000 0.905 96 D CB 0.188 40.965 40.800 -0.039 0.000 1.034 96 D HN 0.124 nan 8.370 nan 0.000 0.507 97 c N 2.413 120.962 118.600 -0.085 0.000 4.015 97 c HA 0.333 4.903 4.570 0.001 0.000 0.323 97 c C 0.844 174.907 174.090 -0.045 0.000 1.724 97 c CA -0.602 55.691 56.329 -0.059 0.000 1.828 97 c CB -1.245 41.224 42.510 -0.069 0.000 3.083 97 c HN 0.462 nan 8.230 nan 0.000 0.640 98 L N 4.281 125.419 121.223 -0.143 0.000 2.400 98 L HA 0.275 4.616 4.340 0.001 0.000 0.262 98 L C 0.713 177.384 176.870 -0.332 0.000 1.309 98 L CA 1.022 55.677 54.840 -0.308 0.000 1.186 98 L CB -0.791 40.876 42.059 -0.652 0.000 1.375 98 L HN 0.618 nan 8.230 nan 0.000 0.433 99 T N -0.811 113.809 114.554 0.110 0.000 2.942 99 T HA 0.727 5.077 4.350 0.001 0.000 0.289 99 T C -0.445 174.408 174.700 0.256 0.000 1.044 99 T CA -0.745 61.450 62.100 0.157 0.000 1.023 99 T CB 2.873 71.769 68.868 0.047 0.000 1.123 99 T HN 0.211 nan 8.240 nan 0.000 0.512 100 I N 0.794 121.343 120.570 -0.035 0.000 2.689 100 I HA 0.562 4.732 4.170 0.001 0.000 0.299 100 I C -1.499 174.457 176.117 -0.268 0.000 1.059 100 I CA -1.104 60.010 61.300 -0.310 0.000 1.055 100 I CB 1.971 39.459 38.000 -0.853 0.000 1.243 100 I HN 0.875 nan 8.210 nan 0.000 0.425 101 N N 5.149 123.752 118.700 -0.162 0.000 2.258 101 N HA 0.625 5.365 4.740 0.001 0.000 0.299 101 N C -1.698 173.768 175.510 -0.073 0.000 1.047 101 N CA -0.647 52.358 53.050 -0.075 0.000 0.814 101 N CB 2.571 41.107 38.487 0.081 0.000 1.413 101 N HN 0.138 nan 8.380 nan 0.000 0.478 102 V N 1.874 121.754 119.914 -0.058 0.000 2.483 102 V HA 0.514 4.634 4.120 0.001 0.000 0.297 102 V C -0.693 175.496 176.094 0.160 0.000 1.027 102 V CA -0.698 61.574 62.300 -0.046 0.000 0.855 102 V CB 1.602 33.157 31.823 -0.447 0.000 0.995 102 V HN 0.399 nan 8.190 nan 0.000 0.424 103 V N 6.227 126.243 119.914 0.169 0.000 2.531 103 V HA 0.715 4.835 4.120 0.001 0.000 0.301 103 V C -0.082 176.116 176.094 0.174 0.000 1.034 103 V CA -0.713 61.683 62.300 0.159 0.000 0.865 103 V CB 1.940 33.815 31.823 0.087 0.000 0.995 103 V HN 1.037 nan 8.190 nan 0.000 0.424 104 R N 3.774 124.380 120.500 0.177 0.000 2.855 104 R HA 0.746 5.086 4.340 0.001 0.000 0.266 104 R C -3.210 173.159 176.300 0.115 0.000 1.034 104 R CA -2.285 53.912 56.100 0.162 0.000 0.944 104 R CB 1.721 32.152 30.300 0.217 0.000 1.219 104 R HN 0.322 nan 8.270 nan 0.000 0.474 105 P HA 0.167 nan 4.420 nan 0.000 0.269 105 P C -2.467 174.875 177.300 0.070 0.000 1.209 105 P CA -1.070 62.070 63.100 0.068 0.000 0.776 105 P CB 0.079 31.816 31.700 0.061 0.000 0.876 106 P HA 0.082 nan 4.420 nan 0.000 0.268 106 P C 0.877 178.207 177.300 0.051 0.000 1.205 106 P CA 1.080 64.207 63.100 0.045 0.000 0.771 106 P CB 0.181 31.897 31.700 0.026 0.000 0.858 107 G N 1.056 109.891 108.800 0.058 0.000 2.176 107 G HA2 -0.209 3.751 3.960 0.001 0.000 0.253 107 G HA3 -0.209 3.751 3.960 0.001 0.000 0.253 107 G C 0.271 175.210 174.900 0.065 0.000 0.979 107 G CA -0.008 45.124 45.100 0.054 0.000 0.641 107 G HN 0.591 nan 8.290 nan 0.000 0.530 108 T N 0.692 115.300 114.554 0.089 0.000 2.919 108 T HA 0.559 4.910 4.350 0.001 0.000 0.302 108 T C 0.238 174.995 174.700 0.095 0.000 1.031 108 T CA 0.470 62.627 62.100 0.096 0.000 1.127 108 T CB 1.571 70.515 68.868 0.126 0.000 0.952 108 T HN 0.331 nan 8.240 nan 0.000 0.540 109 K N 0.775 121.216 120.400 0.068 0.000 2.482 109 K HA 0.695 5.015 4.320 0.001 0.000 0.257 109 K C -0.486 176.130 176.600 0.026 0.000 0.969 109 K CA -0.676 55.637 56.287 0.044 0.000 0.842 109 K CB 1.644 34.162 32.500 0.029 0.000 1.359 109 K HN 0.697 nan 8.250 nan 0.000 0.441 110 A N 0.697 123.513 122.820 -0.007 0.000 2.587 110 A HA 0.391 4.711 4.320 0.001 0.000 0.233 110 A C 1.194 178.774 177.584 -0.007 0.000 1.049 110 A CA 1.450 53.472 52.037 -0.025 0.000 0.754 110 A CB -0.989 17.975 19.000 -0.061 0.000 0.977 110 A HN 1.100 nan 8.150 nan 0.000 0.509 111 G N 0.551 109.351 108.800 -0.001 0.000 2.176 111 G HA2 -0.025 3.935 3.960 0.001 0.000 0.253 111 G HA3 -0.025 3.935 3.960 0.001 0.000 0.253 111 G C 1.218 176.125 174.900 0.012 0.000 0.979 111 G CA 1.174 46.275 45.100 0.002 0.000 0.641 111 G HN 2.044 nan 8.290 nan 0.000 0.530 112 A N 0.378 123.212 122.820 0.023 0.000 1.978 112 A HA 0.149 4.470 4.320 0.001 0.000 0.220 112 A C 1.693 179.292 177.584 0.025 0.000 1.170 112 A CA 1.947 54.001 52.037 0.028 0.000 0.636 112 A CB -0.381 18.644 19.000 0.043 0.000 0.810 112 A HN 1.427 nan 8.150 nan 0.000 0.448 113 N N -1.320 117.396 118.700 0.027 0.000 2.780 113 N HA -0.123 4.617 4.740 0.001 0.000 0.248 113 N C -0.503 175.021 175.510 0.023 0.000 1.102 113 N CA 0.897 53.959 53.050 0.021 0.000 0.697 113 N CB -1.838 36.656 38.487 0.011 0.000 1.028 113 N HN 0.549 nan 8.380 nan 0.000 0.554 114 L N 0.220 121.464 121.223 0.034 0.000 2.452 114 L HA 0.287 4.627 4.340 0.001 0.000 0.267 114 L C -1.588 175.297 176.870 0.026 0.000 1.188 114 L CA -1.322 53.538 54.840 0.033 0.000 0.821 114 L CB 0.101 42.190 42.059 0.049 0.000 1.102 114 L HN -0.180 nan 8.230 nan 0.000 0.470 115 P HA 0.100 nan 4.420 nan 0.000 0.271 115 P C -0.870 176.436 177.300 0.010 0.000 1.218 115 P CA -0.167 62.933 63.100 -0.001 0.000 0.780 115 P CB 0.935 32.624 31.700 -0.019 0.000 0.901 116 V N 4.247 124.165 119.914 0.007 0.000 2.581 116 V HA 0.431 4.552 4.120 0.001 0.000 0.303 116 V C 0.158 176.249 176.094 -0.006 0.000 1.041 116 V CA -0.382 61.928 62.300 0.016 0.000 0.907 116 V CB 1.485 33.324 31.823 0.026 0.000 0.994 116 V HN 0.480 nan 8.190 nan 0.000 0.442 117 M N 5.363 124.960 119.600 -0.005 0.000 2.078 117 M HA 0.482 4.962 4.480 0.001 0.000 0.320 117 M C -1.033 175.325 176.300 0.098 0.000 0.969 117 M CA -0.272 55.008 55.300 -0.033 0.000 0.929 117 M CB 1.762 34.243 32.600 -0.199 0.000 1.504 117 M HN 0.458 nan 8.290 nan 0.000 0.419 118 L N 4.641 125.960 121.223 0.160 0.000 2.255 118 L HA 0.401 4.742 4.340 0.001 0.000 0.289 118 L C -0.969 175.988 176.870 0.146 0.000 1.046 118 L CA -0.261 54.626 54.840 0.077 0.000 0.816 118 L CB 0.687 42.716 42.059 -0.051 0.000 1.197 118 L HN 0.755 nan 8.230 nan 0.000 0.427 119 W N 7.910 129.053 121.300 -0.262 0.000 2.351 119 W HA 0.447 5.107 4.660 0.000 0.000 0.311 119 W C -1.459 174.780 176.519 -0.467 0.000 1.168 119 W CA -0.742 56.201 57.345 -0.671 0.000 1.200 119 W CB 1.219 30.289 29.460 -0.649 0.000 1.221 119 W HN 0.349 nan 8.180 nan 0.000 0.519 120 I N 9.042 128.772 120.570 -1.401 0.000 2.382 120 I HA 0.146 4.316 4.170 0.001 0.000 0.286 120 I C 0.069 175.210 176.117 -1.627 0.000 1.002 120 I CA -0.991 59.601 61.300 -1.181 0.000 1.135 120 I CB 0.761 38.245 38.000 -0.859 0.000 1.288 120 I HN 0.215 nan 8.210 nan 0.000 0.448 121 F N 4.400 123.761 119.950 -0.982 0.000 2.444 121 F HA 0.738 5.265 4.527 0.000 0.000 0.331 121 F C 0.891 176.434 175.800 -0.427 0.000 1.167 121 F CA -0.659 56.845 58.000 -0.828 0.000 1.262 121 F CB -0.122 38.632 39.000 -0.411 0.000 1.196 121 F HN 0.424 nan 8.300 nan 0.000 0.583 122 G N -0.491 108.294 108.800 -0.024 0.000 2.714 122 G HA2 0.466 4.426 3.960 0.001 0.000 0.197 122 G HA3 0.466 4.426 3.960 0.001 0.000 0.197 122 G C 0.482 175.466 174.900 0.140 0.000 1.449 122 G CA -0.729 44.358 45.100 -0.021 0.000 1.065 122 G HN 1.867 nan 8.290 nan 0.000 0.575 123 G N -2.554 106.265 108.800 0.030 0.000 2.181 123 G HA2 0.363 4.323 3.960 0.001 0.000 0.152 123 G HA3 0.363 4.323 3.960 0.001 0.000 0.152 123 G C 1.169 175.942 174.900 -0.212 0.000 1.026 123 G CA 0.675 45.788 45.100 0.022 0.000 0.699 123 G HN 2.326 nan 8.290 nan 0.000 0.497 124 G N -0.581 107.960 108.800 -0.431 0.000 2.296 124 G HA2 -0.100 3.860 3.960 0.001 0.000 0.282 124 G HA3 -0.100 3.860 3.960 0.001 0.000 0.282 124 G C 0.882 175.750 174.900 -0.052 0.000 1.014 124 G CA 0.771 45.589 45.100 -0.470 0.000 0.812 124 G HN 1.874 nan 8.290 nan 0.000 0.508 125 F N -2.091 117.865 119.950 0.009 0.000 3.048 125 F HA -0.243 4.285 4.527 0.001 0.000 0.287 125 F C 1.396 177.362 175.800 0.276 0.000 0.796 125 F CA 1.900 59.948 58.000 0.079 0.000 1.111 125 F CB -1.697 37.145 39.000 -0.263 0.000 1.320 125 F HN 0.524 nan 8.300 nan 0.000 0.430 126 E N -1.419 119.023 120.200 0.404 0.000 2.568 126 E HA 0.350 4.701 4.350 0.001 0.000 0.220 126 E C 0.379 177.226 176.600 0.410 0.000 0.869 126 E CA 0.728 57.413 56.400 0.476 0.000 1.268 126 E CB 1.271 31.327 29.700 0.593 0.000 1.252 126 E HN 0.217 nan 8.360 nan 0.000 0.606 127 V N -2.543 117.581 119.914 0.350 0.000 3.181 127 V HA 0.968 5.088 4.120 0.001 0.000 0.308 127 V C -0.291 175.895 176.094 0.154 0.000 1.214 127 V CA -0.245 62.209 62.300 0.255 0.000 1.053 127 V CB 1.606 33.617 31.823 0.314 0.000 1.069 127 V HN 0.153 nan 8.190 nan 0.000 0.441 128 G N -1.047 107.738 108.800 -0.025 0.000 2.348 128 G HA2 0.604 4.564 3.960 0.001 0.000 0.606 128 G HA3 0.604 4.564 3.960 0.001 0.000 0.606 128 G C -0.445 173.940 174.900 -0.858 0.000 1.466 128 G CA 0.132 45.003 45.100 -0.381 0.000 0.950 128 G HN 2.465 nan 8.290 nan 0.000 0.657 129 G N -1.394 106.673 108.800 -1.222 0.000 2.632 129 G HA2 0.742 4.702 3.960 0.001 0.000 0.292 129 G HA3 0.742 4.702 3.960 0.001 0.000 0.292 129 G C 0.722 175.326 174.900 -0.495 0.000 1.465 129 G CA 0.909 45.502 45.100 -0.845 0.000 0.824 129 G HN 1.812 nan 8.290 nan 0.000 0.509 130 T N -1.958 112.551 114.554 -0.075 0.000 3.023 130 T HA -0.058 4.292 4.350 0.001 0.000 0.266 130 T C 2.487 177.178 174.700 -0.015 0.000 1.093 130 T CA 1.878 64.145 62.100 0.280 0.000 1.129 130 T CB -0.215 68.886 68.868 0.388 0.000 0.899 130 T HN 1.015 nan 8.240 nan 0.000 0.491 131 S N 2.234 117.665 115.700 -0.449 0.000 2.442 131 S HA -0.116 4.354 4.470 0.001 0.000 0.236 131 S C 1.951 176.184 174.600 -0.611 0.000 1.007 131 S CA 1.162 58.766 58.200 -0.994 0.000 0.965 131 S CB -1.354 61.353 63.200 -0.822 0.000 0.773 131 S HN 0.747 nan 8.310 nan 0.000 0.504 132 T N -1.092 113.164 114.554 -0.497 0.000 3.169 132 T HA 0.331 4.682 4.350 0.001 0.000 0.250 132 T C -0.184 173.973 174.700 -0.905 0.000 1.111 132 T CA -0.298 61.412 62.100 -0.649 0.000 1.010 132 T CB -0.775 67.658 68.868 -0.726 0.000 0.984 132 T HN 0.369 nan 8.240 nan 0.000 0.537 133 F N 2.759 122.616 119.950 -0.155 0.000 2.564 133 F HA 0.374 4.902 4.527 0.000 0.000 0.361 133 F C -2.508 173.097 175.800 -0.326 0.000 1.161 133 F CA -3.080 54.781 58.000 -0.232 0.000 1.198 133 F CB 0.972 39.833 39.000 -0.232 0.000 1.424 133 F HN -0.101 nan 8.300 nan 0.000 0.517 134 P HA 0.065 nan 4.420 nan 0.000 0.263 134 P C -2.361 174.729 177.300 -0.349 0.000 1.195 134 P CA -0.936 61.975 63.100 -0.315 0.000 0.762 134 P CB 1.173 32.620 31.700 -0.422 0.000 0.799 135 P HA 0.034 nan 4.420 nan 0.000 0.245 135 P C 1.405 178.554 177.300 -0.251 0.000 1.203 135 P CA 0.570 63.337 63.100 -0.554 0.000 0.792 135 P CB -0.048 31.167 31.700 -0.808 0.000 0.997 136 A N 0.598 123.308 122.820 -0.184 0.000 1.903 136 A HA -0.317 4.003 4.320 0.001 0.000 0.219 136 A C 2.403 179.937 177.584 -0.083 0.000 1.191 136 A CA 2.127 54.098 52.037 -0.110 0.000 0.638 136 A CB -1.519 17.422 19.000 -0.099 0.000 0.823 136 A HN 0.227 nan 8.150 nan 0.000 0.451 137 Q N -1.734 118.004 119.800 -0.103 0.000 2.079 137 Q HA -0.189 4.151 4.340 0.001 0.000 0.200 137 Q C 2.049 178.037 176.000 -0.021 0.000 0.974 137 Q CA 1.891 57.659 55.803 -0.059 0.000 0.840 137 Q CB -0.178 28.519 28.738 -0.068 0.000 0.898 137 Q HN 0.634 nan 8.270 nan 0.000 0.430 138 M N 0.132 119.722 119.600 -0.016 0.000 2.099 138 M HA -0.087 4.394 4.480 0.001 0.000 0.262 138 M C 1.675 177.999 176.300 0.039 0.000 1.067 138 M CA 1.493 56.819 55.300 0.042 0.000 1.124 138 M CB -0.099 32.568 32.600 0.111 0.000 1.353 138 M HN 0.292 nan 8.290 nan 0.000 0.410 139 I N -0.902 119.680 120.570 0.019 0.000 2.142 139 I HA -0.313 3.858 4.170 0.001 0.000 0.240 139 I C 2.044 178.173 176.117 0.020 0.000 1.078 139 I CA 1.742 63.060 61.300 0.030 0.000 1.343 139 I CB -0.872 37.140 38.000 0.020 0.000 1.046 139 I HN 0.310 nan 8.210 nan 0.000 0.405 140 T N 0.408 114.964 114.554 0.004 0.000 2.684 140 T HA -0.255 4.095 4.350 0.001 0.000 0.267 140 T C 1.905 176.611 174.700 0.010 0.000 1.036 140 T CA 1.802 63.905 62.100 0.005 0.000 1.148 140 T CB -0.238 68.627 68.868 -0.005 0.000 0.863 140 T HN 0.128 nan 8.240 nan 0.000 0.436 141 K N 1.781 122.188 120.400 0.012 0.000 2.097 141 K HA -0.090 4.230 4.320 0.001 0.000 0.206 141 K C 2.437 179.048 176.600 0.018 0.000 1.049 141 K CA 1.833 58.128 56.287 0.014 0.000 0.933 141 K CB -0.567 31.941 32.500 0.014 0.000 0.717 141 K HN 0.432 nan 8.250 nan 0.000 0.442 142 S N 0.051 115.767 115.700 0.026 0.000 2.368 142 S HA -0.129 4.341 4.470 0.001 0.000 0.225 142 S C 2.084 176.698 174.600 0.024 0.000 1.030 142 S CA 1.272 59.489 58.200 0.028 0.000 0.999 142 S CB -0.656 62.566 63.200 0.037 0.000 0.844 142 S HN 0.343 nan 8.310 nan 0.000 0.459 143 I N 2.558 123.142 120.570 0.024 0.000 2.142 143 I HA -0.161 4.009 4.170 0.001 0.000 0.240 143 I C 3.082 179.209 176.117 0.017 0.000 1.078 143 I CA 1.314 62.627 61.300 0.021 0.000 1.343 143 I CB -0.717 37.295 38.000 0.020 0.000 1.046 143 I HN 0.435 nan 8.210 nan 0.000 0.405 144 A N 0.038 122.866 122.820 0.014 0.000 2.125 144 A HA -0.155 4.165 4.320 0.001 0.000 0.219 144 A C 2.231 179.822 177.584 0.011 0.000 1.156 144 A CA 1.477 53.520 52.037 0.011 0.000 0.671 144 A CB -0.550 18.454 19.000 0.008 0.000 0.794 144 A HN 0.438 nan 8.150 nan 0.000 0.459 145 M N -1.775 117.833 119.600 0.013 0.000 2.502 145 M HA 0.174 4.655 4.480 0.001 0.000 0.243 145 M C 1.319 177.627 176.300 0.014 0.000 1.130 145 M CA 0.734 56.042 55.300 0.013 0.000 1.055 145 M CB 0.373 32.982 32.600 0.015 0.000 1.457 145 M HN 0.594 nan 8.290 nan 0.000 0.488 146 G N 1.902 110.710 108.800 0.014 0.000 2.153 146 G HA2 -0.268 3.693 3.960 0.001 0.000 0.252 146 G HA3 -0.268 3.693 3.960 0.001 0.000 0.252 146 G C 0.079 174.989 174.900 0.015 0.000 0.994 146 G CA 0.206 45.315 45.100 0.014 0.000 0.698 146 G HN 0.488 nan 8.290 nan 0.000 0.521 147 K N 0.814 121.224 120.400 0.017 0.000 3.084 147 K HA 0.245 4.565 4.320 0.001 0.000 0.172 147 K C -2.680 173.933 176.600 0.022 0.000 1.078 147 K CA -1.485 54.812 56.287 0.017 0.000 0.875 147 K CB 2.265 34.775 32.500 0.016 0.000 1.064 147 K HN 0.246 nan 8.250 nan 0.000 0.597 148 P HA 0.071 nan 4.420 nan 0.000 0.271 148 P C -0.428 176.895 177.300 0.038 0.000 1.216 148 P CA -0.182 62.939 63.100 0.035 0.000 0.771 148 P CB 0.621 32.343 31.700 0.037 0.000 0.864 149 I N 0.329 120.928 120.570 0.049 0.000 3.145 149 I HA 0.590 4.761 4.170 0.001 0.000 0.313 149 I C -0.540 175.627 176.117 0.084 0.000 1.122 149 I CA -1.475 59.856 61.300 0.053 0.000 0.987 149 I CB 1.520 39.542 38.000 0.037 0.000 1.236 149 I HN 0.150 nan 8.210 nan 0.000 0.453 150 I N 2.646 123.269 120.570 0.089 0.000 2.404 150 I HA 0.313 4.483 4.170 0.001 0.000 0.293 150 I C -0.723 175.485 176.117 0.152 0.000 0.992 150 I CA -0.603 60.771 61.300 0.123 0.000 1.149 150 I CB 1.300 39.364 38.000 0.106 0.000 1.315 150 I HN 0.636 nan 8.210 nan 0.000 0.446 151 H N 6.609 125.732 119.070 0.088 0.000 2.552 151 H HA 0.483 5.040 4.556 0.001 0.000 0.311 151 H C -1.511 173.883 175.328 0.110 0.000 1.071 151 H CA -0.347 55.778 56.048 0.128 0.000 1.307 151 H CB 1.543 31.383 29.762 0.130 0.000 1.416 151 H HN 0.246 nan 8.280 nan 0.000 0.464 152 V N 5.071 124.979 119.914 -0.011 0.000 2.487 152 V HA 0.269 4.389 4.120 0.001 0.000 0.298 152 V C -0.279 175.811 176.094 -0.007 0.000 1.028 152 V CA -0.712 61.590 62.300 0.003 0.000 0.860 152 V CB 1.637 33.430 31.823 -0.050 0.000 0.991 152 V HN 0.879 nan 8.190 nan 0.000 0.427 153 S N 3.514 119.271 115.700 0.095 0.000 2.526 153 S HA 0.842 5.313 4.470 0.001 0.000 0.293 153 S C -0.983 173.646 174.600 0.048 0.000 1.092 153 S CA -0.828 57.472 58.200 0.167 0.000 0.980 153 S CB 2.083 65.552 63.200 0.448 0.000 1.048 153 S HN 0.681 nan 8.310 nan 0.000 0.483 154 V N 2.311 122.230 119.914 0.008 0.000 2.588 154 V HA 0.476 4.596 4.120 0.001 0.000 0.304 154 V C -0.665 175.535 176.094 0.176 0.000 1.042 154 V CA -0.898 61.364 62.300 -0.062 0.000 0.877 154 V CB 1.602 33.224 31.823 -0.334 0.000 0.996 154 V HN 1.074 nan 8.190 nan 0.000 0.425 155 N N 4.512 123.390 118.700 0.296 0.000 2.530 155 N HA 0.505 5.246 4.740 0.001 0.000 0.273 155 N C -1.621 174.135 175.510 0.411 0.000 1.173 155 N CA -0.111 53.188 53.050 0.415 0.000 0.967 155 N CB 0.934 39.607 38.487 0.309 0.000 1.109 155 N HN 0.724 nan 8.380 nan 0.000 0.453 156 Y N -1.051 119.394 120.300 0.241 0.000 2.562 156 Y HA 0.470 5.020 4.550 0.000 0.000 0.345 156 Y C -0.718 175.302 175.900 0.199 0.000 1.045 156 Y CA -1.402 56.782 58.100 0.140 0.000 1.028 156 Y CB 0.696 39.145 38.460 -0.018 0.000 1.297 156 Y HN 0.224 nan 8.280 nan 0.000 0.463 157 R N 1.993 122.623 120.500 0.217 0.000 2.442 157 R HA 0.531 4.871 4.340 0.001 0.000 0.291 157 R C -0.454 176.007 176.300 0.267 0.000 1.069 157 R CA -0.325 55.869 56.100 0.157 0.000 1.022 157 R CB 1.011 31.389 30.300 0.129 0.000 0.976 157 R HN 0.710 nan 8.270 nan 0.000 0.443 158 V N -0.335 119.762 119.914 0.306 0.000 3.113 158 V HA 0.708 4.828 4.120 0.001 0.000 0.316 158 V C 0.608 177.026 176.094 0.541 0.000 1.125 158 V CA -0.602 62.004 62.300 0.510 0.000 1.026 158 V CB 1.640 33.683 31.823 0.367 0.000 1.080 158 V HN 1.011 nan 8.190 nan 0.000 0.444 159 S N 1.062 117.082 115.700 0.534 0.000 3.426 159 S HA -0.268 4.203 4.470 0.001 0.000 0.630 159 S C 1.616 176.006 174.600 -0.349 0.000 2.670 159 S CA 2.057 60.340 58.200 0.139 0.000 3.374 159 S CB -1.822 61.550 63.200 0.286 0.000 0.296 159 S HN 2.771 nan 8.310 nan 0.000 1.445 160 S N 0.864 115.940 115.700 -1.040 0.000 2.383 160 S HA -0.138 4.332 4.470 0.001 0.000 0.229 160 S C 1.839 176.344 174.600 -0.158 0.000 1.030 160 S CA 1.726 59.416 58.200 -0.849 0.000 1.002 160 S CB -0.891 61.781 63.200 -0.880 0.000 0.829 160 S HN 0.665 nan 8.310 nan 0.000 0.467 161 W N 1.732 123.086 121.300 0.091 0.000 2.342 161 W HA 0.099 4.760 4.660 0.000 0.000 0.297 161 W C 2.452 179.038 176.519 0.111 0.000 1.213 161 W CA 1.060 58.480 57.345 0.124 0.000 1.251 161 W CB -1.044 28.419 29.460 0.005 0.000 1.136 161 W HN 0.614 nan 8.180 nan 0.000 0.526 162 G N -2.751 106.203 108.800 0.256 0.000 3.062 162 G HA2 0.122 4.083 3.960 0.001 0.000 0.228 162 G HA3 0.122 4.083 3.960 0.001 0.000 0.228 162 G C 0.264 174.885 174.900 -0.465 0.000 1.094 162 G CA -0.093 44.959 45.100 -0.079 0.000 0.782 162 G HN 0.055 nan 8.290 nan 0.000 0.541 163 F N 0.312 120.402 119.950 0.233 0.000 2.810 163 F HA 0.454 4.981 4.527 0.001 0.000 0.353 163 F C 0.088 176.026 175.800 0.229 0.000 1.227 163 F CA -1.049 57.078 58.000 0.212 0.000 1.210 163 F CB 0.689 39.827 39.000 0.231 0.000 1.039 163 F HN -0.099 nan 8.300 nan 0.000 0.509 164 L N 1.585 122.961 121.223 0.255 0.000 2.456 164 L HA 0.618 4.958 4.340 0.001 0.000 0.272 164 L C 0.222 177.157 176.870 0.109 0.000 1.189 164 L CA 0.207 55.150 54.840 0.173 0.000 0.846 164 L CB 0.341 42.336 42.059 -0.108 0.000 1.111 164 L HN 0.235 nan 8.230 nan 0.000 0.475 165 A N 2.402 125.267 122.820 0.076 0.000 2.539 165 A HA 1.007 5.327 4.320 0.001 0.000 0.272 165 A C 0.017 177.504 177.584 -0.163 0.000 1.286 165 A CA -0.131 51.892 52.037 -0.024 0.000 0.792 165 A CB 0.651 19.655 19.000 0.006 0.000 1.355 165 A HN 1.695 nan 8.150 nan 0.000 0.472 166 G N -1.294 107.397 108.800 -0.182 0.000 2.434 166 G HA2 0.108 4.069 3.960 0.001 0.000 0.671 166 G HA3 0.108 4.069 3.960 0.001 0.000 0.671 166 G C -0.317 174.407 174.900 -0.294 0.000 1.280 166 G CA 0.332 45.264 45.100 -0.279 0.000 0.975 166 G HN 0.574 nan 8.290 nan 0.000 0.510 167 D N 0.113 120.337 120.400 -0.293 0.000 2.144 167 D HA 0.013 4.653 4.640 0.001 0.000 0.200 167 D C 2.259 178.418 176.300 -0.234 0.000 0.978 167 D CA 1.786 55.661 54.000 -0.208 0.000 0.833 167 D CB 0.012 40.728 40.800 -0.140 0.000 0.961 167 D HN 0.557 nan 8.370 nan 0.000 0.470 168 E N 0.517 120.491 120.200 -0.375 0.000 2.046 168 E HA -0.063 4.287 4.350 0.001 0.000 0.190 168 E C 2.215 178.670 176.600 -0.242 0.000 0.982 168 E CA 0.274 56.495 56.400 -0.298 0.000 0.800 168 E CB -0.048 29.433 29.700 -0.365 0.000 0.756 168 E HN 0.153 nan 8.360 nan 0.000 0.449 169 I N 1.273 121.644 120.570 -0.333 0.000 2.163 169 I HA -0.260 3.911 4.170 0.001 0.000 0.243 169 I C 2.242 178.290 176.117 -0.116 0.000 1.085 169 I CA 1.333 62.520 61.300 -0.187 0.000 1.347 169 I CB -0.805 37.078 38.000 -0.194 0.000 1.044 169 I HN 0.095 nan 8.210 nan 0.000 0.408 170 K N 2.041 122.359 120.400 -0.136 0.000 1.991 170 K HA -0.138 4.183 4.320 0.001 0.000 0.212 170 K C 2.097 178.655 176.600 -0.070 0.000 1.049 170 K CA 2.229 58.462 56.287 -0.090 0.000 0.932 170 K CB -0.658 31.785 32.500 -0.095 0.000 0.717 170 K HN 0.190 nan 8.250 nan 0.000 0.441 171 A N 0.559 123.332 122.820 -0.079 0.000 1.978 171 A HA -0.197 4.124 4.320 0.001 0.000 0.220 171 A C 2.137 179.699 177.584 -0.036 0.000 1.170 171 A CA 1.973 53.978 52.037 -0.054 0.000 0.636 171 A CB -0.616 18.350 19.000 -0.057 0.000 0.810 171 A HN 0.666 nan 8.150 nan 0.000 0.448 172 E N -1.364 118.813 120.200 -0.038 0.000 2.299 172 E HA 0.177 4.527 4.350 0.001 0.000 0.193 172 E C 1.106 177.707 176.600 0.002 0.000 0.998 172 E CA 0.593 56.987 56.400 -0.010 0.000 0.851 172 E CB -0.161 29.538 29.700 -0.000 0.000 0.795 172 E HN 0.730 nan 8.360 nan 0.000 0.492 173 G N 0.572 109.367 108.800 -0.008 0.000 2.137 173 G HA2 -0.224 3.736 3.960 0.001 0.000 0.237 173 G HA3 -0.224 3.736 3.960 0.001 0.000 0.237 173 G C 0.515 175.429 174.900 0.024 0.000 1.002 173 G CA 0.522 45.623 45.100 0.002 0.000 0.702 173 G HN 0.242 nan 8.290 nan 0.000 0.515 174 S N -0.022 115.693 115.700 0.026 0.000 2.583 174 S HA 0.622 5.093 4.470 0.001 0.000 0.239 174 S C 1.185 175.819 174.600 0.057 0.000 0.966 174 S CA 0.480 58.714 58.200 0.057 0.000 0.973 174 S CB 0.517 63.764 63.200 0.079 0.000 0.794 174 S HN 1.426 nan 8.310 nan 0.000 0.463 175 A N 2.289 125.132 122.820 0.039 0.000 2.407 175 A HA 0.427 4.748 4.320 0.001 0.000 0.248 175 A C 0.634 178.275 177.584 0.096 0.000 1.082 175 A CA -0.419 51.648 52.037 0.050 0.000 0.785 175 A CB -0.056 18.956 19.000 0.018 0.000 1.020 175 A HN 0.481 nan 8.150 nan 0.000 0.489 176 N N -0.302 118.471 118.700 0.122 0.000 2.714 176 N HA -0.237 4.503 4.740 0.001 0.000 0.253 176 N C 0.974 176.490 175.510 0.010 0.000 1.024 176 N CA 0.919 54.052 53.050 0.139 0.000 0.726 176 N CB -1.469 37.197 38.487 0.299 0.000 0.908 176 N HN 0.967 nan 8.380 nan 0.000 0.542 177 A N 0.456 123.217 122.820 -0.097 0.000 1.865 177 A HA -0.029 4.291 4.320 0.001 0.000 0.217 177 A C 2.314 179.817 177.584 -0.136 0.000 1.191 177 A CA 2.230 54.234 52.037 -0.055 0.000 0.623 177 A CB -0.910 18.089 19.000 -0.002 0.000 0.826 177 A HN 0.562 nan 8.150 nan 0.000 0.444 178 G N -0.288 108.251 108.800 -0.435 0.000 2.469 178 G HA2 -0.222 3.738 3.960 0.001 0.000 0.220 178 G HA3 -0.222 3.738 3.960 0.001 0.000 0.220 178 G C 1.534 176.392 174.900 -0.071 0.000 1.136 178 G CA 1.133 46.081 45.100 -0.253 0.000 0.759 178 G HN 0.445 nan 8.290 nan 0.000 0.562 179 L N -0.387 120.792 121.223 -0.074 0.000 2.141 179 L HA -0.010 4.331 4.340 0.001 0.000 0.209 179 L C 2.916 179.690 176.870 -0.161 0.000 1.094 179 L CA 1.073 55.861 54.840 -0.087 0.000 0.763 179 L CB -0.220 41.838 42.059 -0.001 0.000 0.908 179 L HN 0.214 nan 8.230 nan 0.000 0.437 180 K N -0.296 120.085 120.400 -0.031 0.000 2.148 180 K HA -0.134 4.186 4.320 0.001 0.000 0.204 180 K C 1.593 178.209 176.600 0.028 0.000 1.050 180 K CA 1.047 57.344 56.287 0.017 0.000 0.942 180 K CB -0.063 32.526 32.500 0.148 0.000 0.724 180 K HN 0.242 nan 8.250 nan 0.000 0.446 181 D N 1.298 121.737 120.400 0.065 0.000 2.084 181 D HA -0.166 4.474 4.640 0.001 0.000 0.194 181 D C 1.966 178.332 176.300 0.109 0.000 0.990 181 D CA 1.290 55.404 54.000 0.190 0.000 0.826 181 D CB -0.175 40.774 40.800 0.247 0.000 0.971 181 D HN 0.256 nan 8.370 nan 0.000 0.453 182 Q N 0.072 119.837 119.800 -0.059 0.000 2.096 182 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 182 Q C 2.245 178.051 176.000 -0.323 0.000 0.982 182 Q CA 1.103 56.764 55.803 -0.236 0.000 0.850 182 Q CB -0.051 28.523 28.738 -0.274 0.000 0.901 182 Q HN 0.010 nan 8.270 nan 0.000 0.422 183 R N 0.823 121.160 120.500 -0.272 0.000 2.081 183 R HA -0.138 4.203 4.340 0.001 0.000 0.235 183 R C 1.983 178.152 176.300 -0.217 0.000 1.131 183 R CA 1.019 56.922 56.100 -0.328 0.000 0.960 183 R CB -0.654 29.442 30.300 -0.339 0.000 0.856 183 R HN 0.247 nan 8.270 nan 0.000 0.436 184 L N -0.231 120.944 121.223 -0.081 0.000 2.017 184 L HA 0.060 4.400 4.340 0.001 0.000 0.208 184 L C 2.081 178.902 176.870 -0.082 0.000 1.073 184 L CA 2.356 57.208 54.840 0.020 0.000 0.745 184 L CB -1.230 40.974 42.059 0.243 0.000 0.894 184 L HN 0.306 nan 8.230 nan 0.000 0.432 185 G N -0.661 107.941 108.800 -0.329 0.000 2.469 185 G HA2 -0.357 3.603 3.960 0.001 0.000 0.219 185 G HA3 -0.357 3.603 3.960 0.001 0.000 0.219 185 G C 1.602 176.317 174.900 -0.307 0.000 1.150 185 G CA 1.305 46.008 45.100 -0.662 0.000 0.763 185 G HN 0.421 nan 8.290 nan 0.000 0.561 186 M N -0.108 119.316 119.600 -0.293 0.000 2.108 186 M HA -0.126 4.354 4.480 0.001 0.000 0.261 186 M C 2.860 179.041 176.300 -0.198 0.000 1.066 186 M CA 1.565 56.731 55.300 -0.223 0.000 1.107 186 M CB -0.281 32.162 32.600 -0.262 0.000 1.356 186 M HN 0.300 nan 8.290 nan 0.000 0.406 187 Q N -1.302 118.313 119.800 -0.308 0.000 2.124 187 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 187 Q C 1.828 177.714 176.000 -0.190 0.000 0.977 187 Q CA 1.816 57.274 55.803 -0.574 0.000 0.850 187 Q CB -0.320 27.958 28.738 -0.767 0.000 0.901 187 Q HN 0.668 nan 8.270 nan 0.000 0.429 188 W N 0.595 121.769 121.300 -0.210 0.000 2.358 188 W HA -0.211 4.449 4.660 0.001 0.000 0.303 188 W C 1.872 178.338 176.519 -0.088 0.000 1.208 188 W CA 1.191 58.478 57.345 -0.096 0.000 1.274 188 W CB -0.041 29.356 29.460 -0.105 0.000 1.138 188 W HN -0.161 nan 8.180 nan 0.000 0.515 189 V N 1.258 121.360 119.914 0.312 0.000 2.295 189 V HA -0.325 3.795 4.120 0.001 0.000 0.246 189 V C 2.522 178.634 176.094 0.030 0.000 1.049 189 V CA 2.157 64.582 62.300 0.207 0.000 1.024 189 V CB -1.675 30.213 31.823 0.110 0.000 0.648 189 V HN 0.350 nan 8.190 nan 0.000 0.447 190 A N -0.172 122.658 122.820 0.017 0.000 1.908 190 A HA -0.280 4.040 4.320 0.001 0.000 0.218 190 A C 2.013 179.620 177.584 0.039 0.000 1.181 190 A CA 2.219 54.288 52.037 0.055 0.000 0.627 190 A CB -0.602 18.487 19.000 0.148 0.000 0.818 190 A HN 0.565 nan 8.150 nan 0.000 0.445 191 D N -0.566 119.835 120.400 0.002 0.000 2.162 191 D HA -0.051 4.590 4.640 0.001 0.000 0.203 191 D C 1.256 177.430 176.300 -0.209 0.000 0.967 191 D CA 1.031 54.992 54.000 -0.065 0.000 0.840 191 D CB -0.197 40.566 40.800 -0.061 0.000 0.972 191 D HN 0.532 nan 8.370 nan 0.000 0.482 192 N N -0.095 118.371 118.700 -0.389 0.000 2.210 192 N HA 0.020 4.761 4.740 0.001 0.000 0.203 192 N C 1.620 177.042 175.510 -0.147 0.000 1.175 192 N CA -0.164 52.616 53.050 -0.450 0.000 0.894 192 N CB 0.951 38.783 38.487 -1.090 0.000 1.041 192 N HN 0.033 nan 8.380 nan 0.000 0.506 193 I N 2.479 123.015 120.570 -0.056 0.000 2.423 193 I HA -0.164 4.006 4.170 0.001 0.000 0.254 193 I C 2.216 178.423 176.117 0.151 0.000 1.151 193 I CA 0.597 61.973 61.300 0.126 0.000 1.421 193 I CB -0.203 37.842 38.000 0.074 0.000 1.079 193 I HN 0.061 nan 8.210 nan 0.000 0.431 194 A N 0.187 123.033 122.820 0.044 0.000 1.940 194 A HA -0.144 4.176 4.320 0.001 0.000 0.219 194 A C 2.482 180.059 177.584 -0.012 0.000 1.176 194 A CA 1.677 53.723 52.037 0.016 0.000 0.631 194 A CB -1.097 17.892 19.000 -0.018 0.000 0.814 194 A HN 0.472 nan 8.150 nan 0.000 0.446 195 A N -1.577 121.199 122.820 -0.074 0.000 2.067 195 A HA 0.080 4.400 4.320 0.001 0.000 0.219 195 A C 1.689 179.061 177.584 -0.354 0.000 1.158 195 A CA 1.246 53.137 52.037 -0.243 0.000 0.661 195 A CB -0.623 18.140 19.000 -0.395 0.000 0.801 195 A HN 0.496 nan 8.150 nan 0.000 0.452 196 F N -1.528 118.348 119.950 -0.124 0.000 2.754 196 F HA 0.358 4.886 4.527 0.001 0.000 0.297 196 F C 1.885 177.674 175.800 -0.019 0.000 1.122 196 F CA 0.784 58.716 58.000 -0.113 0.000 1.400 196 F CB 0.407 39.339 39.000 -0.114 0.000 1.117 196 F HN 0.351 nan 8.300 nan 0.000 0.587 197 G N -0.238 108.644 108.800 0.137 0.000 2.192 197 G HA2 -0.111 3.849 3.960 0.001 0.000 0.193 197 G HA3 -0.111 3.849 3.960 0.001 0.000 0.193 197 G C 0.564 175.518 174.900 0.090 0.000 0.999 197 G CA -0.423 44.736 45.100 0.097 0.000 0.659 197 G HN 0.666 nan 8.290 nan 0.000 0.503 198 G N -0.535 108.329 108.800 0.107 0.000 2.477 198 G HA2 0.503 4.463 3.960 0.001 0.000 0.304 198 G HA3 0.503 4.463 3.960 0.001 0.000 0.304 198 G C -1.133 173.797 174.900 0.049 0.000 1.175 198 G CA 0.110 45.255 45.100 0.075 0.000 0.907 198 G HN 0.135 nan 8.290 nan 0.000 0.509 199 D N 0.549 120.969 120.400 0.034 0.000 2.373 199 D HA 0.283 4.924 4.640 0.001 0.000 0.227 199 D C -1.182 175.130 176.300 0.020 0.000 1.091 199 D CA -2.121 51.891 54.000 0.020 0.000 0.840 199 D CB 2.237 43.044 40.800 0.011 0.000 1.060 199 D HN 0.033 nan 8.370 nan 0.000 0.502 200 P HA -0.120 nan 4.420 nan 0.000 0.222 200 P C 0.984 178.295 177.300 0.019 0.000 1.147 200 P CA 0.996 64.110 63.100 0.023 0.000 0.790 200 P CB 0.046 31.760 31.700 0.023 0.000 0.780 201 T N -3.879 110.680 114.554 0.008 0.000 3.129 201 T HA 0.130 4.481 4.350 0.001 0.000 0.251 201 T C 1.059 175.756 174.700 -0.006 0.000 1.117 201 T CA 0.192 62.291 62.100 -0.001 0.000 1.034 201 T CB -0.378 68.486 68.868 -0.008 0.000 0.968 201 T HN 0.105 nan 8.240 nan 0.000 0.526 202 K N 1.655 122.054 120.400 -0.002 0.000 3.205 202 K HA 0.442 4.762 4.320 0.001 0.000 0.202 202 K C -1.103 175.495 176.600 -0.002 0.000 1.160 202 K CA -0.315 55.965 56.287 -0.013 0.000 0.995 202 K CB 1.305 33.793 32.500 -0.019 0.000 1.041 202 K HN 0.164 nan 8.250 nan 0.000 0.507 203 V N 1.165 121.093 119.914 0.023 0.000 2.439 203 V HA 0.239 4.360 4.120 0.001 0.000 0.282 203 V C 0.227 176.361 176.094 0.067 0.000 1.039 203 V CA -0.338 61.988 62.300 0.044 0.000 0.913 203 V CB 1.595 33.461 31.823 0.073 0.000 0.983 203 V HN 0.269 nan 8.190 nan 0.000 0.460 204 T N 6.339 120.908 114.554 0.026 0.000 2.792 204 T HA 0.603 4.954 4.350 0.001 0.000 0.280 204 T C -0.211 174.506 174.700 0.028 0.000 0.990 204 T CA -0.213 61.898 62.100 0.019 0.000 0.960 204 T CB 0.928 69.765 68.868 -0.052 0.000 0.939 204 T HN 0.614 nan 8.240 nan 0.000 0.439 205 I N 1.668 122.227 120.570 -0.019 0.000 2.437 205 I HA 0.908 5.078 4.170 0.001 0.000 0.298 205 I C -0.892 175.280 176.117 0.092 0.000 0.984 205 I CA -1.009 60.255 61.300 -0.060 0.000 1.214 205 I CB 1.183 38.939 38.000 -0.406 0.000 1.365 205 I HN 0.537 nan 8.210 nan 0.000 0.469 206 F N 2.761 122.593 119.950 -0.196 0.000 2.654 206 F HA 0.982 5.509 4.527 0.000 0.000 0.308 206 F C -0.552 175.069 175.800 -0.297 0.000 1.108 206 F CA -1.056 56.851 58.000 -0.155 0.000 0.957 206 F CB 1.269 40.259 39.000 -0.017 0.000 1.309 206 F HN 0.854 nan 8.300 nan 0.000 0.446 207 G N 0.877 109.399 108.800 -0.463 0.000 2.608 207 G HA2 0.511 4.471 3.960 0.001 0.000 0.291 207 G HA3 0.511 4.471 3.960 0.001 0.000 0.291 207 G C -2.513 172.113 174.900 -0.457 0.000 1.425 207 G CA -0.776 43.723 45.100 -1.002 0.000 0.787 207 G HN 0.871 nan 8.290 nan 0.000 0.484 208 E N 0.119 120.040 120.200 -0.466 0.000 2.266 208 E HA 0.609 4.959 4.350 0.001 0.000 0.268 208 E C 0.760 177.318 176.600 -0.071 0.000 0.879 208 E CA 0.268 56.641 56.400 -0.045 0.000 0.762 208 E CB 2.136 31.969 29.700 0.221 0.000 1.199 208 E HN 0.865 nan 8.360 nan 0.000 0.422 209 S N 3.114 118.852 115.700 0.063 0.000 4.150 209 S HA -0.414 4.057 4.470 0.001 0.000 0.551 209 S C 1.531 176.073 174.600 -0.097 0.000 1.874 209 S CA 2.764 61.048 58.200 0.139 0.000 4.241 209 S CB -1.605 61.734 63.200 0.232 0.000 0.292 209 S HN 0.980 nan 8.310 nan 0.000 0.469 210 A N 1.086 123.729 122.820 -0.295 0.000 2.019 210 A HA 0.221 4.541 4.320 0.001 0.000 0.219 210 A C 2.449 179.655 177.584 -0.630 0.000 1.164 210 A CA 2.195 53.765 52.037 -0.778 0.000 0.644 210 A CB -1.440 16.765 19.000 -1.324 0.000 0.805 210 A HN 1.497 nan 8.150 nan 0.000 0.449 211 G N -1.184 107.322 108.800 -0.489 0.000 2.421 211 G HA2 -0.091 3.870 3.960 0.001 0.000 0.217 211 G HA3 -0.091 3.870 3.960 0.001 0.000 0.217 211 G C 1.835 176.457 174.900 -0.464 0.000 1.143 211 G CA 1.274 46.023 45.100 -0.584 0.000 0.784 211 G HN 0.542 nan 8.290 nan 0.000 0.541 212 S N 0.079 115.585 115.700 -0.323 0.000 2.371 212 S HA -0.030 4.440 4.470 0.001 0.000 0.224 212 S C 2.488 176.959 174.600 -0.214 0.000 1.029 212 S CA 1.180 59.245 58.200 -0.226 0.000 0.978 212 S CB -0.272 62.867 63.200 -0.101 0.000 0.833 212 S HN 0.357 nan 8.310 nan 0.000 0.466 213 M N 0.780 120.280 119.600 -0.166 0.000 2.229 213 M HA -0.038 4.442 4.480 0.001 0.000 0.264 213 M C 2.373 178.592 176.300 -0.135 0.000 1.063 213 M CA 1.063 56.291 55.300 -0.120 0.000 1.114 213 M CB -0.522 32.090 32.600 0.019 0.000 1.387 213 M HN 0.245 nan 8.290 nan 0.000 0.420 214 S N 0.456 116.060 115.700 -0.159 0.000 2.368 214 S HA -0.100 4.371 4.470 0.001 0.000 0.225 214 S C 2.004 176.412 174.600 -0.321 0.000 1.030 214 S CA 1.179 59.226 58.200 -0.254 0.000 0.999 214 S CB -0.312 62.679 63.200 -0.348 0.000 0.844 214 S HN 0.258 nan 8.310 nan 0.000 0.459 215 V N 1.690 121.442 119.914 -0.269 0.000 2.392 215 V HA -0.202 3.919 4.120 0.001 0.000 0.249 215 V C 2.322 178.270 176.094 -0.244 0.000 1.059 215 V CA 1.963 64.115 62.300 -0.246 0.000 1.051 215 V CB -0.566 31.091 31.823 -0.276 0.000 0.658 215 V HN 0.440 nan 8.190 nan 0.000 0.455 216 M N -0.096 119.341 119.600 -0.271 0.000 2.117 216 M HA -0.161 4.319 4.480 0.001 0.000 0.262 216 M C 2.136 178.332 176.300 -0.172 0.000 1.065 216 M CA 1.955 57.082 55.300 -0.288 0.000 1.114 216 M CB -1.045 31.346 32.600 -0.348 0.000 1.361 216 M HN 0.401 nan 8.290 nan 0.000 0.408 217 C N -0.140 119.046 119.300 -0.190 0.000 2.422 217 C HA -0.144 4.317 4.460 0.001 0.000 0.279 217 C C 2.624 177.582 174.990 -0.054 0.000 1.305 217 C CA 0.825 59.773 59.018 -0.116 0.000 1.757 217 C CB -1.747 25.890 27.740 -0.171 0.000 1.962 217 C HN 0.549 nan 8.230 nan 0.000 0.499 218 H N 0.113 119.161 119.070 -0.036 0.000 2.462 218 H HA 0.094 4.651 4.556 0.001 0.000 0.292 218 H C 2.188 177.646 175.328 0.215 0.000 1.049 218 H CA 1.144 57.180 56.048 -0.020 0.000 1.334 218 H CB -0.224 29.354 29.762 -0.307 0.000 1.404 218 H HN 0.498 nan 8.280 nan 0.000 0.544 219 I N 0.393 121.105 120.570 0.236 0.000 2.439 219 I HA -0.190 3.980 4.170 0.001 0.000 0.251 219 I C 1.902 178.232 176.117 0.355 0.000 1.139 219 I CA 0.788 62.287 61.300 0.333 0.000 1.438 219 I CB 0.023 38.117 38.000 0.157 0.000 1.085 219 I HN 0.118 nan 8.210 nan 0.000 0.427 220 L N -0.918 120.470 121.223 0.274 0.000 2.446 220 L HA -0.007 4.333 4.340 0.001 0.000 0.219 220 L C 1.135 178.166 176.870 0.269 0.000 1.116 220 L CA -0.191 54.802 54.840 0.255 0.000 0.844 220 L CB -0.289 41.865 42.059 0.159 0.000 0.970 220 L HN 0.339 nan 8.230 nan 0.000 0.457 221 W N 3.052 124.413 121.300 0.101 0.000 2.314 221 W HA -0.159 4.501 4.660 0.000 0.000 0.339 221 W C 0.379 176.958 176.519 0.101 0.000 1.293 221 W CA 0.468 57.870 57.345 0.095 0.000 1.288 221 W CB 0.286 29.837 29.460 0.151 0.000 1.186 221 W HN 0.347 nan 8.180 nan 0.000 0.566 222 N N 4.036 122.650 118.700 -0.142 0.000 2.714 222 N HA -0.249 4.491 4.740 0.001 0.000 0.252 222 N C -0.157 175.368 175.510 0.025 0.000 1.014 222 N CA 1.944 54.952 53.050 -0.070 0.000 0.735 222 N CB -1.463 37.070 38.487 0.076 0.000 0.924 222 N HN 0.442 nan 8.380 nan 0.000 0.540 223 D N -2.027 118.381 120.400 0.012 0.000 2.882 223 D HA -0.207 4.434 4.640 0.001 0.000 0.229 223 D C 1.228 177.570 176.300 0.070 0.000 1.167 223 D CA 2.395 56.412 54.000 0.028 0.000 0.759 223 D CB -1.342 39.453 40.800 -0.009 0.000 1.088 223 D HN 0.905 nan 8.370 nan 0.000 0.425 224 G N -0.195 108.694 108.800 0.148 0.000 2.195 224 G HA2 -0.276 3.685 3.960 0.001 0.000 0.224 224 G HA3 -0.276 3.685 3.960 0.001 0.000 0.224 224 G C -0.106 174.889 174.900 0.158 0.000 0.990 224 G CA 0.138 45.350 45.100 0.188 0.000 0.639 224 G HN 0.527 nan 8.290 nan 0.000 0.514 225 D N 1.573 122.055 120.400 0.136 0.000 2.352 225 D HA 0.368 5.009 4.640 0.001 0.000 0.245 225 D C 1.225 177.616 176.300 0.151 0.000 1.224 225 D CA -0.103 53.964 54.000 0.111 0.000 0.879 225 D CB 0.129 40.983 40.800 0.090 0.000 1.057 225 D HN 0.322 nan 8.370 nan 0.000 0.491 226 N N 1.971 120.715 118.700 0.073 0.000 2.273 226 N HA -0.008 4.732 4.740 0.001 0.000 0.231 226 N C -0.273 175.213 175.510 -0.040 0.000 1.134 226 N CA -0.451 52.604 53.050 0.007 0.000 0.856 226 N CB -0.073 38.254 38.487 -0.267 0.000 1.068 226 N HN 0.301 nan 8.380 nan 0.000 0.510 227 T N -2.353 112.222 114.554 0.034 0.000 2.899 227 T HA 0.405 4.755 4.350 0.001 0.000 0.284 227 T C -0.918 173.879 174.700 0.163 0.000 1.004 227 T CA -0.567 61.565 62.100 0.053 0.000 1.043 227 T CB 1.429 70.314 68.868 0.028 0.000 1.013 227 T HN 0.199 nan 8.240 nan 0.000 0.518 228 Y N 0.594 120.891 120.300 -0.005 0.000 2.362 228 Y HA 0.369 4.920 4.550 0.001 0.000 0.326 228 Y C 0.099 176.000 175.900 0.002 0.000 1.083 228 Y CA -1.283 56.824 58.100 0.012 0.000 1.073 228 Y CB 1.121 39.589 38.460 0.013 0.000 1.211 228 Y HN 0.985 nan 8.280 nan 0.000 0.433 229 K N 4.545 124.711 120.400 -0.391 0.000 3.069 229 K HA -0.217 4.103 4.320 0.001 0.000 0.267 229 K C 0.862 177.368 176.600 -0.157 0.000 1.082 229 K CA 1.134 57.212 56.287 -0.350 0.000 0.782 229 K CB -1.605 30.578 32.500 -0.530 0.000 1.230 229 K HN 1.558 nan 8.250 nan 0.000 0.488 230 G N -0.484 108.266 108.800 -0.084 0.000 2.176 230 G HA2 -0.329 3.632 3.960 0.001 0.000 0.253 230 G HA3 -0.329 3.632 3.960 0.001 0.000 0.253 230 G C -0.239 174.643 174.900 -0.030 0.000 0.979 230 G CA 0.827 45.899 45.100 -0.046 0.000 0.641 230 G HN 0.305 nan 8.290 nan 0.000 0.530 231 K N 0.280 120.669 120.400 -0.018 0.000 2.422 231 K HA 0.634 4.955 4.320 0.001 0.000 0.251 231 K C -2.850 173.747 176.600 -0.005 0.000 0.933 231 K CA -2.149 54.131 56.287 -0.011 0.000 0.798 231 K CB 2.484 34.981 32.500 -0.005 0.000 1.238 231 K HN -0.056 nan 8.250 nan 0.000 0.428 232 P HA 0.081 nan 4.420 nan 0.000 0.269 232 P C 0.082 177.298 177.300 -0.139 0.000 1.209 232 P CA -0.115 62.898 63.100 -0.146 0.000 0.776 232 P CB 0.528 32.108 31.700 -0.200 0.000 0.876 233 L N 1.860 122.950 121.223 -0.222 0.000 2.478 233 L HA 0.105 4.445 4.340 0.001 0.000 0.223 233 L C 0.323 177.211 176.870 0.031 0.000 1.140 233 L CA 0.787 55.587 54.840 -0.066 0.000 0.842 233 L CB -0.465 41.612 42.059 0.030 0.000 0.953 233 L HN 0.441 nan 8.230 nan 0.000 0.452 234 F N -3.583 116.357 119.950 -0.016 0.000 2.688 234 F HA 0.369 4.896 4.527 0.001 0.000 0.308 234 F C 0.510 176.307 175.800 -0.005 0.000 1.117 234 F CA -1.513 56.472 58.000 -0.025 0.000 0.976 234 F CB 0.850 39.822 39.000 -0.047 0.000 1.291 234 F HN -0.178 nan 8.300 nan 0.000 0.439 235 R N 1.406 121.978 120.500 0.120 0.000 2.280 235 R HA 0.821 5.161 4.340 0.001 0.000 0.195 235 R C 0.061 176.426 176.300 0.108 0.000 0.935 235 R CA 0.517 56.646 56.100 0.049 0.000 1.033 235 R CB 0.345 30.635 30.300 -0.017 0.000 0.964 235 R HN 0.896 nan 8.270 nan 0.000 0.489 236 A N -0.280 122.662 122.820 0.203 0.000 2.564 236 A HA 0.751 5.071 4.320 0.001 0.000 0.291 236 A C -1.286 176.427 177.584 0.215 0.000 1.102 236 A CA -0.501 51.652 52.037 0.194 0.000 0.660 236 A CB 1.215 20.182 19.000 -0.056 0.000 1.283 236 A HN 0.256 nan 8.150 nan 0.000 0.430 237 G N -0.598 108.341 108.800 0.231 0.000 2.706 237 G HA2 0.618 4.579 3.960 0.001 0.000 0.297 237 G HA3 0.618 4.579 3.960 0.001 0.000 0.297 237 G C -1.622 173.321 174.900 0.070 0.000 1.403 237 G CA -0.413 44.732 45.100 0.075 0.000 0.954 237 G HN 0.718 nan 8.290 nan 0.000 0.500 238 I N 1.298 121.861 120.570 -0.012 0.000 2.418 238 I HA 0.373 4.544 4.170 0.001 0.000 0.287 238 I C -0.212 175.868 176.117 -0.061 0.000 1.008 238 I CA -0.487 60.733 61.300 -0.134 0.000 1.104 238 I CB 2.163 39.920 38.000 -0.405 0.000 1.264 238 I HN 0.207 nan 8.210 nan 0.000 0.438 239 M N 6.258 125.823 119.600 -0.058 0.000 2.036 239 M HA 0.334 4.814 4.480 0.001 0.000 0.337 239 M C -0.756 175.593 176.300 0.081 0.000 1.012 239 M CA -0.364 54.908 55.300 -0.045 0.000 0.962 239 M CB 1.041 33.549 32.600 -0.152 0.000 1.423 239 M HN 0.455 nan 8.290 nan 0.000 0.405 240 Q N 2.115 122.015 119.800 0.165 0.000 2.490 240 Q HA 0.313 4.653 4.340 0.001 0.000 0.226 240 Q C -0.449 175.661 176.000 0.183 0.000 1.132 240 Q CA -0.345 55.638 55.803 0.300 0.000 0.928 240 Q CB 0.583 29.558 28.738 0.394 0.000 1.299 240 Q HN 0.782 nan 8.270 nan 0.000 0.528 241 S N 1.301 117.089 115.700 0.147 0.000 3.688 241 S HA 0.010 4.480 4.470 0.001 0.000 0.561 241 S C -0.031 174.779 174.600 0.350 0.000 0.708 241 S CA 0.250 58.576 58.200 0.209 0.000 1.405 241 S CB -1.208 62.082 63.200 0.150 0.000 0.887 241 S HN 1.131 nan 8.310 nan 0.000 0.801 242 G N -0.261 108.685 108.800 0.244 0.000 2.542 242 G HA2 0.604 4.564 3.960 0.001 0.000 0.391 242 G HA3 0.604 4.564 3.960 0.001 0.000 0.391 242 G C -0.404 174.446 174.900 -0.082 0.000 1.551 242 G CA 0.175 45.336 45.100 0.102 0.000 0.946 242 G HN 1.394 nan 8.290 nan 0.000 0.662 243 A N 2.300 125.031 122.820 -0.149 0.000 3.533 243 A HA 0.968 5.289 4.320 0.001 0.000 0.189 243 A C 0.664 178.070 177.584 -0.297 0.000 1.339 243 A CA -0.122 51.747 52.037 -0.280 0.000 1.552 243 A CB -0.133 18.712 19.000 -0.257 0.000 1.591 243 A HN 1.037 nan 8.150 nan 0.000 0.603 244 M N 0.690 120.077 119.600 -0.355 0.000 2.245 244 M HA 0.340 4.820 4.480 0.001 0.000 0.330 244 M C -0.407 175.767 176.300 -0.211 0.000 1.098 244 M CA 0.374 55.471 55.300 -0.337 0.000 1.172 244 M CB 0.582 32.834 32.600 -0.581 0.000 1.467 244 M HN 0.187 nan 8.290 nan 0.000 0.454 245 V N 4.131 123.933 119.914 -0.187 0.000 2.432 245 V HA 0.341 4.461 4.120 0.001 0.000 0.275 245 V C -1.947 174.000 176.094 -0.245 0.000 1.043 245 V CA -1.216 60.965 62.300 -0.198 0.000 0.925 245 V CB 0.956 32.622 31.823 -0.262 0.000 0.985 245 V HN 0.710 nan 8.190 nan 0.000 0.466 246 P HA 0.231 nan 4.420 nan 0.000 0.232 246 P C -0.468 176.329 177.300 -0.838 0.000 1.814 246 P CA -0.016 62.643 63.100 -0.735 0.000 1.085 246 P CB 0.376 31.983 31.700 -0.156 0.000 1.901 247 S N 0.952 116.138 115.700 -0.857 0.000 2.570 247 S HA 0.534 5.004 4.470 0.001 0.000 0.286 247 S C -0.414 174.033 174.600 -0.255 0.000 1.099 247 S CA -0.818 57.146 58.200 -0.394 0.000 0.913 247 S CB 1.480 64.530 63.200 -0.251 0.000 1.085 247 S HN -0.022 nan 8.310 nan 0.000 0.480 248 D N 1.233 121.638 120.400 0.009 0.000 2.377 248 D HA 0.569 5.210 4.640 0.001 0.000 0.245 248 D C 0.759 177.075 176.300 0.025 0.000 1.196 248 D CA -0.083 53.974 54.000 0.095 0.000 0.962 248 D CB 0.717 41.614 40.800 0.162 0.000 1.127 248 D HN 0.876 nan 8.370 nan 0.000 0.471 249 A N 0.196 123.033 122.820 0.029 0.000 2.475 249 A HA 0.017 4.337 4.320 0.001 0.000 0.239 249 A C 1.585 179.167 177.584 -0.004 0.000 1.087 249 A CA -0.180 51.858 52.037 0.001 0.000 0.779 249 A CB 0.171 19.169 19.000 -0.002 0.000 1.036 249 A HN 0.420 nan 8.150 nan 0.000 0.506 250 V N 0.387 120.289 119.914 -0.020 0.000 2.469 250 V HA -0.152 3.968 4.120 0.001 0.000 0.251 250 V C 1.326 177.396 176.094 -0.040 0.000 1.064 250 V CA 2.808 65.093 62.300 -0.025 0.000 1.066 250 V CB -0.759 31.046 31.823 -0.031 0.000 0.667 250 V HN 0.985 nan 8.190 nan 0.000 0.461 251 D N -0.580 119.797 120.400 -0.039 0.000 2.491 251 D HA 0.237 4.877 4.640 0.001 0.000 0.228 251 D C 0.780 177.073 176.300 -0.013 0.000 1.183 251 D CA 0.412 54.384 54.000 -0.047 0.000 0.827 251 D CB -0.275 40.491 40.800 -0.057 0.000 0.989 251 D HN 0.433 nan 8.370 nan 0.000 0.494 252 G N 0.317 109.125 108.800 0.014 0.000 2.553 252 G HA2 0.228 4.188 3.960 0.001 0.000 0.278 252 G HA3 0.228 4.188 3.960 0.001 0.000 0.278 252 G C 0.922 175.861 174.900 0.065 0.000 1.349 252 G CA -0.611 44.521 45.100 0.052 0.000 1.037 252 G HN 0.240 nan 8.290 nan 0.000 0.508 253 I N -1.623 119.007 120.570 0.100 0.000 2.179 253 I HA -0.151 4.019 4.170 0.001 0.000 0.242 253 I C 2.135 178.344 176.117 0.152 0.000 1.088 253 I CA 1.389 62.747 61.300 0.098 0.000 1.357 253 I CB -0.049 37.996 38.000 0.075 0.000 1.051 253 I HN 0.505 nan 8.210 nan 0.000 0.409 254 Y N 1.745 122.043 120.300 -0.005 0.000 2.395 254 Y HA 0.071 4.621 4.550 0.001 0.000 0.293 254 Y C 2.281 178.167 175.900 -0.022 0.000 1.123 254 Y CA 0.919 59.005 58.100 -0.024 0.000 1.227 254 Y CB -0.795 37.644 38.460 -0.036 0.000 1.012 254 Y HN 0.192 nan 8.280 nan 0.000 0.552 255 G N -0.305 108.501 108.800 0.010 0.000 2.402 255 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 255 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 255 G C 1.525 176.393 174.900 -0.053 0.000 1.162 255 G CA 0.993 46.052 45.100 -0.069 0.000 0.777 255 G HN 0.432 nan 8.290 nan 0.000 0.539 256 N N 0.094 118.788 118.700 -0.010 0.000 2.171 256 N HA -0.009 4.732 4.740 0.001 0.000 0.184 256 N C 2.117 177.657 175.510 0.050 0.000 1.021 256 N CA 0.893 53.958 53.050 0.025 0.000 0.854 256 N CB -0.035 38.462 38.487 0.016 0.000 0.994 256 N HN 0.369 nan 8.380 nan 0.000 0.426 257 E N 0.467 120.673 120.200 0.010 0.000 2.058 257 E HA -0.183 4.167 4.350 0.001 0.000 0.194 257 E C 1.700 178.248 176.600 -0.086 0.000 0.997 257 E CA 0.839 57.236 56.400 -0.004 0.000 0.801 257 E CB 0.015 29.762 29.700 0.078 0.000 0.746 257 E HN 0.318 nan 8.360 nan 0.000 0.450 258 I N 0.632 121.063 120.570 -0.231 0.000 2.179 258 I HA -0.248 3.922 4.170 0.001 0.000 0.242 258 I C 2.339 178.402 176.117 -0.090 0.000 1.088 258 I CA 1.137 62.278 61.300 -0.265 0.000 1.357 258 I CB -1.101 36.594 38.000 -0.508 0.000 1.051 258 I HN 0.100 nan 8.210 nan 0.000 0.409 259 F N 2.468 122.327 119.950 -0.153 0.000 2.091 259 F HA -0.289 4.238 4.527 0.000 0.000 0.299 259 F C 2.302 178.044 175.800 -0.097 0.000 1.103 259 F CA 1.989 59.919 58.000 -0.117 0.000 1.228 259 F CB -0.357 38.573 39.000 -0.115 0.000 0.984 259 F HN 0.145 nan 8.300 nan 0.000 0.477 260 D N 0.334 120.711 120.400 -0.037 0.000 2.117 260 D HA -0.176 4.464 4.640 0.001 0.000 0.197 260 D C 2.264 178.462 176.300 -0.169 0.000 0.987 260 D CA 1.456 55.387 54.000 -0.116 0.000 0.829 260 D CB -0.647 40.155 40.800 0.003 0.000 0.961 260 D HN 0.357 nan 8.370 nan 0.000 0.460 261 L N 0.716 121.860 121.223 -0.132 0.000 2.017 261 L HA -0.102 4.239 4.340 0.001 0.000 0.208 261 L C 2.136 178.932 176.870 -0.124 0.000 1.073 261 L CA 1.296 56.067 54.840 -0.115 0.000 0.745 261 L CB -0.721 41.282 42.059 -0.092 0.000 0.894 261 L HN -0.015 nan 8.230 nan 0.000 0.432 262 L N -0.033 121.096 121.223 -0.157 0.000 2.046 262 L HA -0.059 4.282 4.340 0.001 0.000 0.208 262 L C 2.497 179.227 176.870 -0.232 0.000 1.077 262 L CA 2.047 56.791 54.840 -0.161 0.000 0.747 262 L CB -1.036 40.923 42.059 -0.168 0.000 0.896 262 L HN 0.291 nan 8.230 nan 0.000 0.432 263 A N -1.347 121.246 122.820 -0.378 0.000 1.902 263 A HA -0.185 4.136 4.320 0.001 0.000 0.217 263 A C 2.360 179.829 177.584 -0.192 0.000 1.181 263 A CA 2.007 53.827 52.037 -0.361 0.000 0.623 263 A CB -0.945 17.741 19.000 -0.523 0.000 0.818 263 A HN 0.548 nan 8.150 nan 0.000 0.443 264 S N 0.732 116.339 115.700 -0.155 0.000 2.368 264 S HA -0.158 4.312 4.470 0.001 0.000 0.225 264 S C 1.853 176.412 174.600 -0.070 0.000 1.030 264 S CA 1.377 59.520 58.200 -0.094 0.000 0.999 264 S CB -0.498 62.653 63.200 -0.082 0.000 0.844 264 S HN 0.662 nan 8.310 nan 0.000 0.459 265 N N 2.173 120.832 118.700 -0.069 0.000 2.149 265 N HA -0.011 4.729 4.740 0.001 0.000 0.188 265 N C 1.596 177.086 175.510 -0.032 0.000 1.019 265 N CA 1.327 54.356 53.050 -0.036 0.000 0.857 265 N CB -0.574 37.900 38.487 -0.021 0.000 0.997 265 N HN 0.462 nan 8.380 nan 0.000 0.426 266 A N -0.442 122.345 122.820 -0.054 0.000 2.167 266 A HA 0.351 4.671 4.320 0.001 0.000 0.214 266 A C 1.367 178.936 177.584 -0.025 0.000 1.151 266 A CA 0.996 53.012 52.037 -0.035 0.000 0.735 266 A CB -0.396 18.575 19.000 -0.048 0.000 0.802 266 A HN 0.360 nan 8.150 nan 0.000 0.467 267 G N -2.796 105.982 108.800 -0.036 0.000 2.164 267 G HA2 -0.212 3.748 3.960 0.001 0.000 0.212 267 G HA3 -0.212 3.748 3.960 0.001 0.000 0.212 267 G C 0.268 175.151 174.900 -0.029 0.000 1.031 267 G CA 0.050 45.135 45.100 -0.025 0.000 0.730 267 G HN 0.629 nan 8.290 nan 0.000 0.501 268 c N 0.582 119.152 118.600 -0.051 0.000 2.994 268 c HA 0.531 5.101 4.570 0.001 0.000 0.284 268 c C 2.491 176.546 174.090 -0.058 0.000 1.404 268 c CA 0.374 56.672 56.329 -0.051 0.000 1.775 268 c CB -0.523 41.943 42.510 -0.073 0.000 2.458 268 c HN 0.807 nan 8.230 nan 0.000 0.593 269 G N 1.530 110.298 108.800 -0.054 0.000 2.443 269 G HA2 -0.175 3.786 3.960 0.001 0.000 0.219 269 G HA3 -0.175 3.786 3.960 0.001 0.000 0.219 269 G C 1.672 176.557 174.900 -0.025 0.000 1.131 269 G CA 1.522 46.594 45.100 -0.048 0.000 0.775 269 G HN 0.640 nan 8.290 nan 0.000 0.547 270 S N -0.070 115.620 115.700 -0.017 0.000 2.528 270 S HA 0.568 5.038 4.470 0.001 0.000 0.219 270 S C 1.298 175.899 174.600 0.002 0.000 0.985 270 S CA 0.434 58.630 58.200 -0.006 0.000 0.914 270 S CB 0.107 63.304 63.200 -0.004 0.000 0.776 270 S HN 0.544 nan 8.310 nan 0.000 0.526 271 A N 2.172 124.993 122.820 0.002 0.000 2.498 271 A HA 0.505 4.825 4.320 0.001 0.000 0.239 271 A C 1.496 179.094 177.584 0.023 0.000 1.068 271 A CA 0.129 52.174 52.037 0.013 0.000 0.766 271 A CB 0.205 19.215 19.000 0.015 0.000 1.003 271 A HN 0.575 nan 8.150 nan 0.000 0.497 272 S N 0.685 116.401 115.700 0.026 0.000 2.395 272 S HA -0.048 4.422 4.470 0.001 0.000 0.225 272 S C 0.474 175.099 174.600 0.041 0.000 1.027 272 S CA 1.139 59.356 58.200 0.028 0.000 0.965 272 S CB -0.118 63.096 63.200 0.023 0.000 0.812 272 S HN 0.754 nan 8.310 nan 0.000 0.482 273 D N 1.052 121.480 120.400 0.047 0.000 2.462 273 D HA 0.364 5.004 4.640 0.001 0.000 0.249 273 D C 0.517 176.867 176.300 0.083 0.000 1.117 273 D CA -0.418 53.621 54.000 0.064 0.000 0.900 273 D CB 0.982 41.815 40.800 0.055 0.000 1.039 273 D HN 0.141 nan 8.370 nan 0.000 0.516 274 K N 1.998 122.470 120.400 0.120 0.000 2.148 274 K HA -0.115 4.205 4.320 0.001 0.000 0.204 274 K C 1.635 178.323 176.600 0.147 0.000 1.050 274 K CA 0.496 56.847 56.287 0.107 0.000 0.942 274 K CB 0.192 32.758 32.500 0.110 0.000 0.724 274 K HN 0.281 nan 8.250 nan 0.000 0.446 275 L N 1.347 122.719 121.223 0.247 0.000 2.017 275 L HA -0.141 4.199 4.340 0.001 0.000 0.208 275 L C 2.257 179.232 176.870 0.176 0.000 1.073 275 L CA 1.856 56.834 54.840 0.230 0.000 0.745 275 L CB -0.812 41.347 42.059 0.167 0.000 0.894 275 L HN 0.137 nan 8.230 nan 0.000 0.432 276 A N -1.921 120.977 122.820 0.130 0.000 2.015 276 A HA -0.249 4.072 4.320 0.001 0.000 0.219 276 A C 2.523 180.166 177.584 0.098 0.000 1.163 276 A CA 1.507 53.611 52.037 0.111 0.000 0.646 276 A CB -1.472 17.576 19.000 0.079 0.000 0.806 276 A HN 0.662 nan 8.150 nan 0.000 0.448 277 c N -0.669 117.981 118.600 0.082 0.000 2.446 277 c HA 0.012 4.582 4.570 0.001 0.000 0.277 277 c C 2.554 176.687 174.090 0.071 0.000 1.275 277 c CA 1.107 57.470 56.329 0.057 0.000 1.727 277 c CB -1.477 41.050 42.510 0.028 0.000 2.010 277 c HN 0.596 nan 8.230 nan 0.000 0.486 278 L N 0.203 121.483 121.223 0.095 0.000 2.141 278 L HA -0.078 4.263 4.340 0.001 0.000 0.209 278 L C 2.910 179.925 176.870 0.242 0.000 1.094 278 L CA 1.356 56.287 54.840 0.151 0.000 0.763 278 L CB -0.587 41.554 42.059 0.138 0.000 0.908 278 L HN 0.323 nan 8.230 nan 0.000 0.437 279 R N -0.456 120.184 120.500 0.233 0.000 2.189 279 R HA -0.063 4.277 4.340 0.001 0.000 0.223 279 R C 2.170 178.523 176.300 0.088 0.000 1.092 279 R CA 0.967 57.161 56.100 0.157 0.000 0.989 279 R CB -0.298 30.088 30.300 0.144 0.000 0.876 279 R HN 0.389 nan 8.270 nan 0.000 0.457 280 G N 0.621 109.471 108.800 0.084 0.000 2.603 280 G HA2 -0.009 3.951 3.960 0.001 0.000 0.214 280 G HA3 -0.009 3.951 3.960 0.001 0.000 0.214 280 G C 0.635 175.567 174.900 0.053 0.000 1.140 280 G CA 0.173 45.307 45.100 0.058 0.000 0.800 280 G HN 0.182 nan 8.290 nan 0.000 0.533 281 V N 0.836 120.788 119.914 0.062 0.000 2.963 281 V HA 0.531 4.651 4.120 0.001 0.000 0.306 281 V C 0.671 176.802 176.094 0.062 0.000 1.077 281 V CA -0.754 61.579 62.300 0.055 0.000 1.124 281 V CB 0.849 32.704 31.823 0.053 0.000 0.987 281 V HN 0.338 nan 8.190 nan 0.000 0.487 282 S N 3.104 118.838 115.700 0.057 0.000 2.587 282 S HA 0.127 4.598 4.470 0.001 0.000 0.260 282 S C 1.212 175.865 174.600 0.089 0.000 1.353 282 S CA 0.255 58.491 58.200 0.061 0.000 0.995 282 S CB 0.728 63.959 63.200 0.050 0.000 0.912 282 S HN 1.018 nan 8.310 nan 0.000 0.568 283 S N 1.257 117.013 115.700 0.093 0.000 2.368 283 S HA -0.138 4.332 4.470 0.001 0.000 0.225 283 S C 1.285 175.979 174.600 0.156 0.000 1.030 283 S CA 1.773 60.057 58.200 0.140 0.000 0.999 283 S CB -0.847 62.406 63.200 0.088 0.000 0.844 283 S HN 0.853 nan 8.310 nan 0.000 0.459 284 D N 1.194 121.657 120.400 0.104 0.000 2.092 284 D HA -0.084 4.556 4.640 0.001 0.000 0.193 284 D C 2.073 178.435 176.300 0.103 0.000 0.994 284 D CA 1.654 55.712 54.000 0.096 0.000 0.828 284 D CB -0.508 40.331 40.800 0.063 0.000 0.963 284 D HN 0.271 nan 8.370 nan 0.000 0.450 285 T N 0.677 115.282 114.554 0.084 0.000 2.720 285 T HA -0.150 4.201 4.350 0.001 0.000 0.268 285 T C 1.792 176.538 174.700 0.077 0.000 1.037 285 T CA 0.601 62.742 62.100 0.068 0.000 1.144 285 T CB -0.342 68.557 68.868 0.051 0.000 0.864 285 T HN 0.016 nan 8.240 nan 0.000 0.444 286 L N 1.256 122.544 121.223 0.109 0.000 2.093 286 L HA 0.015 4.356 4.340 0.001 0.000 0.208 286 L C 2.429 179.371 176.870 0.121 0.000 1.085 286 L CA 1.820 56.716 54.840 0.094 0.000 0.755 286 L CB -0.643 41.506 42.059 0.150 0.000 0.904 286 L HN 0.300 nan 8.230 nan 0.000 0.435 287 E N -0.800 119.569 120.200 0.281 0.000 2.072 287 E HA -0.253 4.097 4.350 0.001 0.000 0.191 287 E C 1.671 178.387 176.600 0.194 0.000 0.985 287 E CA 1.584 58.207 56.400 0.371 0.000 0.801 287 E CB -0.043 29.852 29.700 0.326 0.000 0.750 287 E HN 0.562 nan 8.360 nan 0.000 0.452 288 D N 0.026 120.502 120.400 0.126 0.000 2.097 288 D HA -0.128 4.513 4.640 0.001 0.000 0.195 288 D C 1.852 178.190 176.300 0.063 0.000 0.989 288 D CA 1.680 55.730 54.000 0.083 0.000 0.827 288 D CB -0.165 40.672 40.800 0.062 0.000 0.966 288 D HN 0.322 nan 8.370 nan 0.000 0.456 289 A N -0.196 122.647 122.820 0.040 0.000 1.940 289 A HA -0.187 4.133 4.320 0.001 0.000 0.219 289 A C 2.280 179.873 177.584 0.014 0.000 1.176 289 A CA 2.027 54.071 52.037 0.012 0.000 0.631 289 A CB -0.922 18.064 19.000 -0.023 0.000 0.814 289 A HN 0.221 nan 8.150 nan 0.000 0.446 290 T N 0.625 115.172 114.554 -0.012 0.000 2.857 290 T HA -0.083 4.267 4.350 0.001 0.000 0.266 290 T C 1.556 176.321 174.700 0.109 0.000 1.048 290 T CA 1.292 63.387 62.100 -0.008 0.000 1.139 290 T CB -0.350 68.384 68.868 -0.224 0.000 0.874 290 T HN 0.469 nan 8.240 nan 0.000 0.455 291 N N 1.827 120.595 118.700 0.114 0.000 2.571 291 N HA 0.030 4.771 4.740 0.001 0.000 0.189 291 N C 1.003 176.570 175.510 0.095 0.000 1.154 291 N CA 0.355 53.475 53.050 0.117 0.000 0.907 291 N CB -0.181 38.368 38.487 0.103 0.000 0.977 291 N HN 0.376 nan 8.380 nan 0.000 0.449 292 N N 0.256 119.014 118.700 0.097 0.000 2.238 292 N HA 0.019 4.759 4.740 0.001 0.000 0.222 292 N C -0.215 175.386 175.510 0.153 0.000 1.133 292 N CA 0.138 53.251 53.050 0.105 0.000 0.854 292 N CB 0.901 39.442 38.487 0.090 0.000 1.041 292 N HN 0.241 nan 8.380 nan 0.000 0.510 293 T N -1.822 112.826 114.554 0.156 0.000 2.932 293 T HA 0.504 4.855 4.350 0.001 0.000 0.289 293 T C -3.050 171.747 174.700 0.163 0.000 1.039 293 T CA -2.284 59.926 62.100 0.183 0.000 1.024 293 T CB 2.296 71.264 68.868 0.166 0.000 1.090 293 T HN -0.227 nan 8.240 nan 0.000 0.496 294 P HA 0.298 nan 4.420 nan 0.000 0.264 294 P C 0.328 177.722 177.300 0.158 0.000 1.193 294 P CA 0.179 63.348 63.100 0.114 0.000 0.763 294 P CB 0.194 31.977 31.700 0.139 0.000 0.810 295 G N 2.035 110.914 108.800 0.132 0.000 2.502 295 G HA2 0.338 4.299 3.960 0.001 0.000 0.305 295 G HA3 0.338 4.299 3.960 0.001 0.000 0.305 295 G C 0.349 175.343 174.900 0.157 0.000 1.190 295 G CA -0.767 44.424 45.100 0.152 0.000 0.933 295 G HN 0.525 nan 8.290 nan 0.000 0.503 296 F N -1.133 118.945 119.950 0.214 0.000 2.546 296 F HA 0.197 4.724 4.527 0.000 0.000 0.298 296 F C 1.504 177.467 175.800 0.271 0.000 1.120 296 F CA 0.513 58.641 58.000 0.214 0.000 1.456 296 F CB -0.142 38.987 39.000 0.216 0.000 1.088 296 F HN 0.159 nan 8.300 nan 0.000 0.572 297 L N 0.232 121.384 121.223 -0.119 0.000 2.607 297 L HA 0.424 4.765 4.340 0.001 0.000 0.228 297 L C 1.562 178.482 176.870 0.084 0.000 1.123 297 L CA -0.148 54.723 54.840 0.051 0.000 0.890 297 L CB -0.474 41.536 42.059 -0.081 0.000 1.103 297 L HN 0.256 nan 8.230 nan 0.000 0.468 298 A N -0.944 121.919 122.820 0.072 0.000 2.280 298 A HA -0.002 4.319 4.320 0.001 0.000 0.268 298 A C 0.808 178.493 177.584 0.168 0.000 1.111 298 A CA -0.137 51.954 52.037 0.090 0.000 0.814 298 A CB -0.025 19.008 19.000 0.055 0.000 1.093 298 A HN 0.247 nan 8.150 nan 0.000 0.498 299 Y N 0.852 121.174 120.300 0.035 0.000 2.139 299 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 299 Y C 2.584 178.594 175.900 0.184 0.000 1.179 299 Y CA 2.578 60.724 58.100 0.077 0.000 1.161 299 Y CB -0.432 38.048 38.460 0.034 0.000 0.970 299 Y HN 0.533 nan 8.280 nan 0.000 0.511 300 S N -0.737 115.052 115.700 0.148 0.000 2.419 300 S HA -0.197 4.273 4.470 0.001 0.000 0.235 300 S C 1.443 176.065 174.600 0.037 0.000 1.019 300 S CA 0.902 59.132 58.200 0.049 0.000 0.982 300 S CB -0.653 62.615 63.200 0.113 0.000 0.789 300 S HN 0.665 nan 8.310 nan 0.000 0.490 301 S N 0.021 115.797 115.700 0.127 0.000 4.114 301 S HA -0.246 4.224 4.470 0.001 0.000 0.618 301 S C 0.714 175.395 174.600 0.134 0.000 1.937 301 S CA 1.280 59.589 58.200 0.182 0.000 4.228 301 S CB -1.437 61.884 63.200 0.202 0.000 0.216 301 S HN 0.297 nan 8.310 nan 0.000 0.528 302 L N 2.469 123.718 121.223 0.042 0.000 2.610 302 L HA 0.265 4.605 4.340 0.001 0.000 0.232 302 L C 1.758 178.608 176.870 -0.035 0.000 1.149 302 L CA 1.284 56.094 54.840 -0.049 0.000 0.872 302 L CB -1.044 40.933 42.059 -0.137 0.000 0.992 302 L HN 0.456 nan 8.230 nan 0.000 0.447 303 R N 0.998 121.470 120.500 -0.046 0.000 3.268 303 R HA 0.143 4.483 4.340 0.001 0.000 0.217 303 R C -0.479 175.873 176.300 0.087 0.000 1.568 303 R CA -0.240 55.824 56.100 -0.060 0.000 1.322 303 R CB -0.520 29.648 30.300 -0.220 0.000 1.280 303 R HN 0.184 nan 8.270 nan 0.000 0.667 304 L N 2.119 123.395 121.223 0.089 0.000 2.485 304 L HA -0.017 4.323 4.340 0.001 0.000 0.275 304 L C 1.518 178.427 176.870 0.066 0.000 1.207 304 L CA -0.036 54.868 54.840 0.108 0.000 0.855 304 L CB 1.135 43.238 42.059 0.074 0.000 1.114 304 L HN 0.537 nan 8.230 nan 0.000 0.485 305 S N 1.116 116.765 115.700 -0.085 0.000 2.406 305 S HA -0.008 4.463 4.470 0.001 0.000 0.228 305 S C -0.334 173.750 174.600 -0.861 0.000 1.020 305 S CA 0.989 58.853 58.200 -0.560 0.000 0.965 305 S CB -0.021 62.756 63.200 -0.705 0.000 0.798 305 S HN 0.411 nan 8.310 nan 0.000 0.488 306 Y N 0.958 121.300 120.300 0.070 0.000 2.373 306 Y HA 0.703 5.254 4.550 0.001 0.000 0.336 306 Y C -0.335 175.511 175.900 -0.091 0.000 0.979 306 Y CA -1.333 56.814 58.100 0.079 0.000 1.080 306 Y CB 1.186 39.785 38.460 0.232 0.000 1.190 306 Y HN 0.021 nan 8.280 nan 0.000 0.446 307 L N 0.214 121.319 121.223 -0.197 0.000 3.020 307 L HA 0.780 5.120 4.340 0.001 0.000 0.273 307 L C -3.385 173.047 176.870 -0.730 0.000 1.018 307 L CA -2.546 51.792 54.840 -0.836 0.000 0.950 307 L CB 2.104 43.818 42.059 -0.575 0.000 1.510 307 L HN 0.152 nan 8.230 nan 0.000 0.404 308 P HA 0.372 nan 4.420 nan 0.000 0.271 308 P C -1.384 175.772 177.300 -0.241 0.000 1.216 308 P CA 0.022 62.881 63.100 -0.401 0.000 0.771 308 P CB 0.597 32.032 31.700 -0.441 0.000 0.864 309 R N 3.760 124.207 120.500 -0.088 0.000 2.673 309 R HA 0.431 4.772 4.340 0.001 0.000 0.281 309 R C -2.713 173.555 176.300 -0.053 0.000 0.991 309 R CA -2.286 53.765 56.100 -0.081 0.000 0.896 309 R CB 1.664 31.938 30.300 -0.043 0.000 1.201 309 R HN 0.269 nan 8.270 nan 0.000 0.457 310 P HA -0.040 nan 4.420 nan 0.000 0.265 310 P C -0.322 176.946 177.300 -0.053 0.000 1.193 310 P CA 0.390 63.456 63.100 -0.056 0.000 0.765 310 P CB 0.563 32.241 31.700 -0.036 0.000 0.823 311 D N 1.103 121.457 120.400 -0.077 0.000 2.500 311 D HA 0.142 4.782 4.640 0.001 0.000 0.217 311 D C 1.307 177.560 176.300 -0.079 0.000 1.159 311 D CA 0.169 54.125 54.000 -0.073 0.000 0.828 311 D CB -0.471 40.283 40.800 -0.078 0.000 1.039 311 D HN 0.507 nan 8.370 nan 0.000 0.512 312 G N -0.147 108.602 108.800 -0.085 0.000 2.184 312 G HA2 -0.315 3.645 3.960 0.001 0.000 0.264 312 G HA3 -0.315 3.645 3.960 0.001 0.000 0.264 312 G C 0.694 175.536 174.900 -0.097 0.000 0.975 312 G CA 0.705 45.758 45.100 -0.077 0.000 0.642 312 G HN 0.583 nan 8.290 nan 0.000 0.536 313 V N -0.744 119.087 119.914 -0.139 0.000 3.134 313 V HA 0.280 4.401 4.120 0.001 0.000 0.222 313 V C 1.863 177.795 176.094 -0.271 0.000 1.247 313 V CA 1.935 64.140 62.300 -0.159 0.000 1.281 313 V CB 0.069 31.820 31.823 -0.121 0.000 1.169 313 V HN 0.298 nan 8.190 nan 0.000 0.512 314 N N -0.213 118.224 118.700 -0.440 0.000 2.432 314 N HA 0.355 5.096 4.740 0.001 0.000 0.174 314 N C 0.197 175.232 175.510 -0.792 0.000 1.037 314 N CA 0.531 53.052 53.050 -0.882 0.000 0.892 314 N CB 0.744 38.300 38.487 -1.552 0.000 1.049 314 N HN 0.371 nan 8.380 nan 0.000 0.442 315 I N 1.359 121.642 120.570 -0.478 0.000 2.428 315 I HA 0.095 4.265 4.170 0.001 0.000 0.279 315 I C 0.842 176.863 176.117 -0.161 0.000 1.040 315 I CA -0.266 60.891 61.300 -0.240 0.000 1.171 315 I CB 1.373 39.289 38.000 -0.140 0.000 1.312 315 I HN 0.145 nan 8.210 nan 0.000 0.470 316 T N 0.087 114.565 114.554 -0.126 0.000 3.113 316 T HA 0.019 4.369 4.350 0.001 0.000 0.263 316 T C 0.376 175.048 174.700 -0.046 0.000 1.143 316 T CA 0.700 62.748 62.100 -0.086 0.000 1.090 316 T CB 0.051 68.875 68.868 -0.074 0.000 0.922 316 T HN 0.551 nan 8.240 nan 0.000 0.521 317 D N -0.239 120.145 120.400 -0.026 0.000 2.769 317 D HA 0.190 4.831 4.640 0.001 0.000 0.309 317 D C -1.855 174.466 176.300 0.034 0.000 1.315 317 D CA -0.724 53.280 54.000 0.006 0.000 0.780 317 D CB 1.014 41.824 40.800 0.016 0.000 1.312 317 D HN 0.047 nan 8.370 nan 0.000 0.437 318 D N 1.036 121.485 120.400 0.081 0.000 2.662 318 D HA -0.084 4.556 4.640 0.001 0.000 0.233 318 D C 1.335 177.727 176.300 0.153 0.000 1.129 318 D CA 0.658 54.758 54.000 0.168 0.000 0.851 318 D CB 0.509 41.455 40.800 0.242 0.000 1.152 318 D HN 0.405 nan 8.370 nan 0.000 0.507 319 M N 3.319 122.986 119.600 0.112 0.000 2.279 319 M HA -0.202 4.278 4.480 0.001 0.000 0.264 319 M C 1.129 177.499 176.300 0.116 0.000 1.062 319 M CA 1.064 56.409 55.300 0.075 0.000 1.099 319 M CB -0.236 32.345 32.600 -0.031 0.000 1.394 319 M HN 0.513 nan 8.290 nan 0.000 0.426 320 Y N 0.184 120.523 120.300 0.064 0.000 2.263 320 Y HA -0.059 4.491 4.550 0.000 0.000 0.292 320 Y C 2.663 178.631 175.900 0.114 0.000 1.130 320 Y CA 1.306 59.435 58.100 0.049 0.000 1.179 320 Y CB -0.778 37.640 38.460 -0.069 0.000 0.998 320 Y HN 0.205 nan 8.280 nan 0.000 0.532 321 A N -0.142 122.829 122.820 0.250 0.000 1.930 321 A HA -0.109 4.211 4.320 0.001 0.000 0.217 321 A C 2.186 179.845 177.584 0.124 0.000 1.175 321 A CA 1.275 53.407 52.037 0.159 0.000 0.627 321 A CB -1.014 18.056 19.000 0.118 0.000 0.815 321 A HN 0.458 nan 8.150 nan 0.000 0.443 322 L N -0.574 120.723 121.223 0.124 0.000 2.131 322 L HA -0.143 4.197 4.340 0.001 0.000 0.210 322 L C 2.428 179.392 176.870 0.158 0.000 1.092 322 L CA 0.863 55.764 54.840 0.103 0.000 0.759 322 L CB -0.485 41.635 42.059 0.101 0.000 0.903 322 L HN 0.240 nan 8.230 nan 0.000 0.435 323 V N -0.411 119.651 119.914 0.247 0.000 2.379 323 V HA -0.199 3.922 4.120 0.001 0.000 0.245 323 V C 2.585 178.864 176.094 0.309 0.000 1.044 323 V CA 1.516 64.066 62.300 0.416 0.000 1.036 323 V CB -0.521 31.526 31.823 0.372 0.000 0.664 323 V HN 0.381 nan 8.190 nan 0.000 0.453 324 R N -0.007 120.588 120.500 0.158 0.000 2.092 324 R HA -0.115 4.225 4.340 0.001 0.000 0.231 324 R C 2.100 178.461 176.300 0.101 0.000 1.119 324 R CA 1.364 57.528 56.100 0.107 0.000 0.970 324 R CB -0.182 30.163 30.300 0.075 0.000 0.864 324 R HN 0.593 nan 8.270 nan 0.000 0.440 325 E N -0.613 119.622 120.200 0.059 0.000 2.482 325 E HA 0.007 4.357 4.350 0.001 0.000 0.196 325 E C 0.719 177.252 176.600 -0.111 0.000 1.047 325 E CA 0.394 56.790 56.400 -0.007 0.000 0.869 325 E CB 0.330 30.028 29.700 -0.004 0.000 0.836 325 E HN 0.536 nan 8.360 nan 0.000 0.520 326 G N 2.170 110.838 108.800 -0.221 0.000 2.143 326 G HA2 -0.330 3.630 3.960 0.001 0.000 0.248 326 G HA3 -0.330 3.630 3.960 0.001 0.000 0.248 326 G C 0.082 174.462 174.900 -0.867 0.000 0.991 326 G CA 0.120 44.791 45.100 -0.714 0.000 0.689 326 G HN 0.195 nan 8.290 nan 0.000 0.522 327 K N 0.519 120.644 120.400 -0.458 0.000 2.307 327 K HA 0.495 4.816 4.320 0.001 0.000 0.240 327 K C -0.243 176.338 176.600 -0.033 0.000 1.214 327 K CA -0.284 55.878 56.287 -0.208 0.000 1.149 327 K CB -0.068 32.394 32.500 -0.064 0.000 1.668 327 K HN 0.622 nan 8.250 nan 0.000 0.314 328 Y N -2.090 118.309 120.300 0.165 0.000 2.638 328 Y HA 0.612 5.162 4.550 0.001 0.000 0.335 328 Y C -0.640 175.397 175.900 0.228 0.000 1.155 328 Y CA -2.271 55.975 58.100 0.244 0.000 1.046 328 Y CB 0.379 39.076 38.460 0.395 0.000 1.303 328 Y HN 0.090 nan 8.280 nan 0.000 0.460 329 A N 1.162 124.299 122.820 0.528 0.000 2.407 329 A HA 0.404 4.724 4.320 0.001 0.000 0.248 329 A C -0.642 177.205 177.584 0.439 0.000 1.082 329 A CA -0.668 51.590 52.037 0.369 0.000 0.785 329 A CB -0.381 18.792 19.000 0.288 0.000 1.020 329 A HN 0.817 nan 8.150 nan 0.000 0.489 330 N N 0.781 119.645 118.700 0.274 0.000 2.558 330 N HA 0.499 5.239 4.740 0.001 0.000 0.233 330 N C -0.670 174.960 175.510 0.200 0.000 1.038 330 N CA -0.086 53.092 53.050 0.213 0.000 0.934 330 N CB 0.539 39.093 38.487 0.111 0.000 1.175 330 N HN 0.669 nan 8.380 nan 0.000 0.512 331 I N -1.627 119.132 120.570 0.315 0.000 2.894 331 I HA 0.673 4.843 4.170 0.001 0.000 0.302 331 I C -2.809 173.509 176.117 0.335 0.000 1.188 331 I CA -2.768 58.696 61.300 0.273 0.000 1.014 331 I CB 2.706 40.882 38.000 0.294 0.000 1.242 331 I HN 0.126 nan 8.210 nan 0.000 0.430 332 P HA 0.243 nan 4.420 nan 0.000 0.271 332 P C -0.748 176.853 177.300 0.501 0.000 1.218 332 P CA -0.065 63.257 63.100 0.370 0.000 0.780 332 P CB 1.652 33.550 31.700 0.331 0.000 0.901 333 V N 0.284 120.451 119.914 0.422 0.000 3.114 333 V HA 0.639 4.759 4.120 0.001 0.000 0.308 333 V C -0.792 175.273 176.094 -0.048 0.000 1.168 333 V CA -1.060 61.374 62.300 0.224 0.000 1.015 333 V CB 2.292 34.156 31.823 0.069 0.000 1.050 333 V HN 0.345 nan 8.190 nan 0.000 0.433 334 I N 3.351 123.778 120.570 -0.238 0.000 2.465 334 I HA 0.645 4.816 4.170 0.001 0.000 0.291 334 I C -1.006 175.092 176.117 -0.031 0.000 1.014 334 I CA -0.588 60.574 61.300 -0.229 0.000 1.093 334 I CB 1.981 39.693 38.000 -0.479 0.000 1.267 334 I HN 0.755 nan 8.210 nan 0.000 0.431 335 I N 5.156 125.760 120.570 0.056 0.000 2.571 335 I HA 0.746 4.916 4.170 0.001 0.000 0.289 335 I C -0.676 175.340 176.117 -0.168 0.000 1.115 335 I CA 0.036 61.320 61.300 -0.027 0.000 1.045 335 I CB 1.811 39.765 38.000 -0.077 0.000 1.238 335 I HN 0.659 nan 8.210 nan 0.000 0.424 336 G N 5.067 113.583 108.800 -0.474 0.000 2.866 336 G HA2 0.587 4.547 3.960 0.001 0.000 0.289 336 G HA3 0.587 4.547 3.960 0.001 0.000 0.289 336 G C -1.989 172.558 174.900 -0.588 0.000 1.396 336 G CA -0.403 43.999 45.100 -1.163 0.000 0.848 336 G HN 0.526 nan 8.290 nan 0.000 0.515 337 D N -0.858 119.278 120.400 -0.439 0.000 2.583 337 D HA 0.331 4.971 4.640 0.001 0.000 0.248 337 D C -0.900 175.448 176.300 0.080 0.000 1.209 337 D CA -0.413 53.558 54.000 -0.048 0.000 0.848 337 D CB 2.447 43.285 40.800 0.064 0.000 1.431 337 D HN 0.109 nan 8.370 nan 0.000 0.436 338 Q N 1.003 120.865 119.800 0.104 0.000 2.222 338 Q HA 0.236 4.576 4.340 0.001 0.000 0.252 338 Q C 0.771 176.840 176.000 0.115 0.000 0.926 338 Q CA -0.283 55.596 55.803 0.125 0.000 0.899 338 Q CB 1.654 30.433 28.738 0.068 0.000 1.250 338 Q HN 0.533 nan 8.270 nan 0.000 0.441 339 N N 1.351 120.125 118.700 0.123 0.000 2.061 339 N HA -0.161 4.579 4.740 0.001 0.000 0.193 339 N C -0.547 175.116 175.510 0.254 0.000 1.030 339 N CA 1.040 54.178 53.050 0.147 0.000 0.856 339 N CB 0.409 38.975 38.487 0.132 0.000 1.023 339 N HN 0.475 nan 8.380 nan 0.000 0.424 340 D N 0.748 121.269 120.400 0.201 0.000 2.863 340 D HA 0.070 4.710 4.640 0.001 0.000 0.323 340 D C 0.383 176.777 176.300 0.156 0.000 1.286 340 D CA -0.118 53.983 54.000 0.169 0.000 0.921 340 D CB 0.752 41.619 40.800 0.112 0.000 1.024 340 D HN 0.262 nan 8.370 nan 0.000 0.505 341 E N 0.463 120.734 120.200 0.120 0.000 2.118 341 E HA -0.128 4.223 4.350 0.001 0.000 0.195 341 E C 1.896 178.575 176.600 0.132 0.000 0.992 341 E CA 0.749 57.142 56.400 -0.011 0.000 0.804 341 E CB 0.100 29.598 29.700 -0.336 0.000 0.741 341 E HN 0.374 nan 8.360 nan 0.000 0.458 342 G N 1.303 110.230 108.800 0.212 0.000 2.985 342 G HA2 -0.113 3.847 3.960 0.001 0.000 0.209 342 G HA3 -0.113 3.847 3.960 0.001 0.000 0.209 342 G C 1.622 176.647 174.900 0.207 0.000 1.165 342 G CA 0.848 46.137 45.100 0.315 0.000 0.776 342 G HN 0.342 nan 8.290 nan 0.000 0.541 343 T N -1.819 112.805 114.554 0.116 0.000 2.867 343 T HA -0.081 4.270 4.350 0.001 0.000 0.268 343 T C 2.022 176.855 174.700 0.221 0.000 1.057 343 T CA 0.735 62.881 62.100 0.076 0.000 1.136 343 T CB -0.342 68.581 68.868 0.092 0.000 0.874 343 T HN 0.087 nan 8.240 nan 0.000 0.466 344 F N 1.263 121.230 119.950 0.028 0.000 2.163 344 F HA 0.163 4.691 4.527 0.001 0.000 0.297 344 F C 1.612 177.355 175.800 -0.095 0.000 1.094 344 F CA 0.495 58.445 58.000 -0.083 0.000 1.290 344 F CB -0.296 38.617 39.000 -0.144 0.000 1.017 344 F HN 0.089 nan 8.300 nan 0.000 0.483 345 F N 0.017 120.211 119.950 0.406 0.000 2.293 345 F HA 0.062 4.590 4.527 0.001 0.000 0.300 345 F C 2.618 178.555 175.800 0.228 0.000 1.086 345 F CA 0.965 59.153 58.000 0.314 0.000 1.375 345 F CB -1.546 37.612 39.000 0.264 0.000 1.045 345 F HN -0.014 nan 8.300 nan 0.000 0.516 346 G N -0.573 108.435 108.800 0.346 0.000 2.598 346 G HA2 -0.167 3.793 3.960 0.001 0.000 0.215 346 G HA3 -0.167 3.793 3.960 0.001 0.000 0.215 346 G C 1.595 176.711 174.900 0.360 0.000 1.131 346 G CA 1.158 46.435 45.100 0.294 0.000 0.785 346 G HN 0.415 nan 8.290 nan 0.000 0.539 347 T N -1.956 112.750 114.554 0.254 0.000 3.072 347 T HA 0.025 4.375 4.350 0.001 0.000 0.266 347 T C 2.278 176.988 174.700 0.017 0.000 1.127 347 T CA 1.232 63.352 62.100 0.032 0.000 1.107 347 T CB -0.025 68.724 68.868 -0.197 0.000 0.910 347 T HN 0.093 nan 8.240 nan 0.000 0.513 348 S N 1.900 117.656 115.700 0.093 0.000 2.489 348 S HA 0.052 4.523 4.470 0.001 0.000 0.228 348 S C 1.606 176.252 174.600 0.076 0.000 0.995 348 S CA 0.682 58.941 58.200 0.098 0.000 0.934 348 S CB -0.105 63.197 63.200 0.169 0.000 0.771 348 S HN 0.803 nan 8.310 nan 0.000 0.522 349 S N 0.551 116.237 115.700 -0.023 0.000 2.661 349 S HA 0.382 4.852 4.470 0.001 0.000 0.245 349 S C 0.588 175.141 174.600 -0.077 0.000 1.117 349 S CA -0.417 57.700 58.200 -0.139 0.000 1.091 349 S CB -0.470 62.261 63.200 -0.781 0.000 0.887 349 S HN 0.287 nan 8.310 nan 0.000 0.491 350 L N 1.962 123.171 121.223 -0.024 0.000 2.675 350 L HA 0.063 4.403 4.340 0.001 0.000 0.238 350 L C 1.702 178.543 176.870 -0.047 0.000 1.155 350 L CA 0.193 55.006 54.840 -0.044 0.000 0.881 350 L CB -0.595 41.407 42.059 -0.095 0.000 1.008 350 L HN 0.546 nan 8.230 nan 0.000 0.443 351 N N -0.955 117.725 118.700 -0.033 0.000 2.280 351 N HA -0.008 4.732 4.740 0.001 0.000 0.192 351 N C 0.167 175.652 175.510 -0.041 0.000 1.109 351 N CA -0.001 53.020 53.050 -0.048 0.000 0.855 351 N CB 0.212 38.652 38.487 -0.079 0.000 0.974 351 N HN 0.030 nan 8.380 nan 0.000 0.482 352 V N 1.966 121.851 119.914 -0.048 0.000 2.348 352 V HA 0.269 4.389 4.120 0.001 0.000 0.270 352 V C 0.970 177.038 176.094 -0.043 0.000 1.037 352 V CA 0.073 62.334 62.300 -0.065 0.000 0.872 352 V CB 0.989 32.710 31.823 -0.169 0.000 1.002 352 V HN 0.505 nan 8.190 nan 0.000 0.464 353 T N -0.518 114.022 114.554 -0.023 0.000 2.986 353 T HA 0.145 4.496 4.350 0.001 0.000 0.264 353 T C 0.625 175.331 174.700 0.009 0.000 0.964 353 T CA 0.470 62.568 62.100 -0.004 0.000 0.895 353 T CB 0.516 69.380 68.868 -0.007 0.000 1.163 353 T HN 0.666 nan 8.240 nan 0.000 0.517 354 T N -0.661 113.897 114.554 0.007 0.000 2.932 354 T HA 0.472 4.822 4.350 0.001 0.000 0.289 354 T C 0.133 174.850 174.700 0.028 0.000 1.039 354 T CA -0.597 61.516 62.100 0.021 0.000 1.024 354 T CB 1.873 70.752 68.868 0.018 0.000 1.090 354 T HN -0.211 nan 8.240 nan 0.000 0.496 355 D N 1.113 121.540 120.400 0.046 0.000 2.182 355 D HA -0.073 4.567 4.640 0.001 0.000 0.201 355 D C 2.262 178.599 176.300 0.060 0.000 0.986 355 D CA 1.643 55.683 54.000 0.067 0.000 0.847 355 D CB -0.578 40.271 40.800 0.081 0.000 0.942 355 D HN 0.764 nan 8.370 nan 0.000 0.467 356 A N 0.757 123.605 122.820 0.047 0.000 1.902 356 A HA -0.236 4.084 4.320 0.001 0.000 0.217 356 A C 2.141 179.747 177.584 0.036 0.000 1.181 356 A CA 1.459 53.523 52.037 0.045 0.000 0.623 356 A CB -0.612 18.409 19.000 0.036 0.000 0.818 356 A HN 0.217 nan 8.150 nan 0.000 0.443 357 Q N -0.723 119.089 119.800 0.020 0.000 2.167 357 Q HA -0.033 4.307 4.340 0.001 0.000 0.202 357 Q C 2.384 178.370 176.000 -0.024 0.000 0.970 357 Q CA 1.176 56.985 55.803 0.010 0.000 0.855 357 Q CB -0.365 28.372 28.738 -0.001 0.000 0.911 357 Q HN 0.694 nan 8.270 nan 0.000 0.438 358 A N 1.321 124.105 122.820 -0.060 0.000 1.877 358 A HA -0.231 4.090 4.320 0.001 0.000 0.216 358 A C 2.021 179.473 177.584 -0.220 0.000 1.186 358 A CA 1.587 53.493 52.037 -0.218 0.000 0.620 358 A CB -0.524 18.422 19.000 -0.089 0.000 0.822 358 A HN 0.252 nan 8.150 nan 0.000 0.443 359 R N -0.508 120.020 120.500 0.047 0.000 2.105 359 R HA -0.210 4.130 4.340 0.001 0.000 0.239 359 R C 2.046 178.422 176.300 0.126 0.000 1.135 359 R CA 1.960 58.165 56.100 0.174 0.000 0.967 359 R CB -0.198 30.192 30.300 0.150 0.000 0.861 359 R HN 0.492 nan 8.270 nan 0.000 0.442 360 E N -0.656 119.583 120.200 0.065 0.000 2.158 360 E HA -0.173 4.177 4.350 0.001 0.000 0.191 360 E C 1.508 178.142 176.600 0.058 0.000 0.982 360 E CA 0.940 57.379 56.400 0.065 0.000 0.823 360 E CB -0.332 29.407 29.700 0.065 0.000 0.766 360 E HN 0.457 nan 8.360 nan 0.000 0.468 361 Y N -0.213 119.998 120.300 -0.148 0.000 2.163 361 Y HA -0.154 4.396 4.550 0.001 0.000 0.288 361 Y C 1.537 177.311 175.900 -0.209 0.000 1.136 361 Y CA 1.557 59.518 58.100 -0.231 0.000 1.147 361 Y CB -0.444 37.780 38.460 -0.394 0.000 0.987 361 Y HN 0.034 nan 8.280 nan 0.000 0.509 362 F N 0.598 120.521 119.950 -0.045 0.000 2.134 362 F HA -0.125 4.402 4.527 0.000 0.000 0.299 362 F C 2.464 178.208 175.800 -0.094 0.000 1.097 362 F CA 1.627 59.574 58.000 -0.088 0.000 1.264 362 F CB -1.092 38.033 39.000 0.209 0.000 1.001 362 F HN -0.033 nan 8.300 nan 0.000 0.479 363 K N 0.000 120.493 120.400 0.154 0.000 2.103 363 K HA -0.195 4.125 4.320 0.001 0.000 0.207 363 K C 2.042 178.602 176.600 -0.066 0.000 1.048 363 K CA 1.378 57.706 56.287 0.068 0.000 0.930 363 K CB -0.120 32.419 32.500 0.064 0.000 0.716 363 K HN 0.328 nan 8.250 nan 0.000 0.444 364 Q N -0.857 118.859 119.800 -0.141 0.000 2.172 364 Q HA -0.044 4.296 4.340 0.001 0.000 0.200 364 Q C 1.983 177.757 176.000 -0.377 0.000 0.964 364 Q CA 1.250 56.929 55.803 -0.207 0.000 0.855 364 Q CB 0.309 28.953 28.738 -0.156 0.000 0.918 364 Q HN 0.209 nan 8.270 nan 0.000 0.444 365 S N 0.184 115.535 115.700 -0.581 0.000 2.395 365 S HA 0.005 4.476 4.470 0.001 0.000 0.225 365 S C 0.119 174.253 174.600 -0.777 0.000 1.027 365 S CA 0.689 58.371 58.200 -0.863 0.000 0.965 365 S CB 0.137 62.538 63.200 -1.331 0.000 0.812 365 S HN 0.184 nan 8.310 nan 0.000 0.482 366 F N 1.440 121.312 119.950 -0.130 0.000 2.363 366 F HA 0.348 4.876 4.527 0.000 0.000 0.366 366 F C 1.017 176.683 175.800 -0.222 0.000 1.083 366 F CA -1.440 56.480 58.000 -0.134 0.000 1.176 366 F CB 0.264 39.228 39.000 -0.060 0.000 1.432 366 F HN -0.115 nan 8.300 nan 0.000 0.482 367 V N -1.368 118.426 119.914 -0.200 0.000 2.720 367 V HA -0.214 3.906 4.120 0.001 0.000 0.256 367 V C 1.582 177.482 176.094 -0.324 0.000 1.082 367 V CA 1.807 63.926 62.300 -0.301 0.000 1.101 367 V CB -0.727 30.855 31.823 -0.402 0.000 0.693 367 V HN 0.692 nan 8.190 nan 0.000 0.479 368 H N 0.924 119.932 119.070 -0.104 0.000 2.553 368 H HA 0.546 5.103 4.556 0.000 0.000 0.265 368 H C 1.277 176.450 175.328 -0.259 0.000 0.964 368 H CA 0.510 56.459 56.048 -0.166 0.000 1.156 368 H CB 0.085 29.733 29.762 -0.189 0.000 1.411 368 H HN 0.623 nan 8.280 nan 0.000 0.558 369 A N 2.010 124.696 122.820 -0.224 0.000 2.363 369 A HA 0.339 4.659 4.320 0.001 0.000 0.270 369 A C 0.842 178.316 177.584 -0.183 0.000 1.121 369 A CA -0.271 51.543 52.037 -0.372 0.000 0.800 369 A CB 0.325 18.975 19.000 -0.584 0.000 1.052 369 A HN 0.352 nan 8.150 nan 0.000 0.493 370 S N 1.627 117.229 115.700 -0.163 0.000 2.645 370 S HA 0.188 4.658 4.470 0.001 0.000 0.266 370 S C 0.433 175.008 174.600 -0.042 0.000 1.258 370 S CA -0.221 57.930 58.200 -0.082 0.000 0.990 370 S CB 0.749 63.906 63.200 -0.071 0.000 0.967 370 S HN 0.634 nan 8.310 nan 0.000 0.556 371 D N 1.268 121.661 120.400 -0.012 0.000 2.123 371 D HA -0.115 4.526 4.640 0.001 0.000 0.196 371 D C 2.221 178.537 176.300 0.026 0.000 0.992 371 D CA 1.815 55.825 54.000 0.018 0.000 0.833 371 D CB -0.721 40.091 40.800 0.019 0.000 0.954 371 D HN 0.723 nan 8.370 nan 0.000 0.455 372 A N 1.205 124.032 122.820 0.011 0.000 1.908 372 A HA -0.224 4.096 4.320 0.001 0.000 0.218 372 A C 2.081 179.682 177.584 0.029 0.000 1.181 372 A CA 1.555 53.603 52.037 0.018 0.000 0.627 372 A CB -0.518 18.485 19.000 0.005 0.000 0.818 372 A HN 0.242 nan 8.150 nan 0.000 0.445 373 E N -0.402 119.804 120.200 0.010 0.000 2.077 373 E HA -0.155 4.196 4.350 0.001 0.000 0.193 373 E C 1.843 178.517 176.600 0.124 0.000 0.989 373 E CA 1.085 57.511 56.400 0.044 0.000 0.800 373 E CB -0.239 29.410 29.700 -0.084 0.000 0.746 373 E HN 0.526 nan 8.360 nan 0.000 0.452 374 I N 1.909 122.537 120.570 0.096 0.000 2.361 374 I HA -0.213 3.957 4.170 0.001 0.000 0.251 374 I C 1.736 177.932 176.117 0.132 0.000 1.133 374 I CA 1.307 62.697 61.300 0.151 0.000 1.413 374 I CB -0.970 37.127 38.000 0.162 0.000 1.073 374 I HN 0.054 nan 8.210 nan 0.000 0.424 375 D N 0.549 121.008 120.400 0.098 0.000 2.117 375 D HA -0.113 4.527 4.640 0.001 0.000 0.198 375 D C 2.163 178.510 176.300 0.080 0.000 0.982 375 D CA 1.527 55.580 54.000 0.089 0.000 0.828 375 D CB -0.107 40.732 40.800 0.066 0.000 0.967 375 D HN 0.267 nan 8.370 nan 0.000 0.464 376 T N 1.372 115.968 114.554 0.069 0.000 2.746 376 T HA -0.137 4.214 4.350 0.001 0.000 0.267 376 T C 1.969 176.700 174.700 0.052 0.000 1.039 376 T CA 0.453 62.585 62.100 0.053 0.000 1.142 376 T CB -0.313 68.582 68.868 0.044 0.000 0.866 376 T HN 0.029 nan 8.240 nan 0.000 0.444 377 L N 0.926 122.177 121.223 0.047 0.000 2.042 377 L HA 0.062 4.402 4.340 0.001 0.000 0.210 377 L C 2.177 179.100 176.870 0.087 0.000 1.076 377 L CA 1.742 56.578 54.840 -0.005 0.000 0.749 377 L CB -0.584 41.377 42.059 -0.164 0.000 0.893 377 L HN 0.258 nan 8.230 nan 0.000 0.432 378 M N -2.067 117.595 119.600 0.104 0.000 2.562 378 M HA -0.057 4.424 4.480 0.001 0.000 0.257 378 M C 1.574 177.958 176.300 0.139 0.000 1.099 378 M CA 1.001 56.400 55.300 0.165 0.000 1.099 378 M CB -0.375 32.348 32.600 0.205 0.000 1.427 378 M HN 0.232 nan 8.290 nan 0.000 0.489 379 T N 0.513 115.125 114.554 0.097 0.000 2.953 379 T HA 0.135 4.486 4.350 0.001 0.000 0.247 379 T C 2.012 176.732 174.700 0.032 0.000 1.029 379 T CA 1.087 63.225 62.100 0.063 0.000 1.144 379 T CB -0.037 68.858 68.868 0.045 0.000 0.870 379 T HN 0.424 nan 8.240 nan 0.000 0.446 380 A N 0.577 123.405 122.820 0.014 0.000 1.933 380 A HA 0.013 4.333 4.320 0.001 0.000 0.218 380 A C 0.355 177.775 177.584 -0.272 0.000 1.175 380 A CA 1.088 53.057 52.037 -0.114 0.000 0.628 380 A CB -0.519 18.424 19.000 -0.093 0.000 0.814 380 A HN 0.585 nan 8.150 nan 0.000 0.444 381 Y N 0.541 120.850 120.300 0.016 0.000 2.863 381 Y HA 0.325 4.875 4.550 0.001 0.000 0.348 381 Y C -2.374 173.579 175.900 0.089 0.000 1.028 381 Y CA -3.094 55.040 58.100 0.056 0.000 1.213 381 Y CB 0.797 39.275 38.460 0.029 0.000 1.120 381 Y HN 0.190 nan 8.280 nan 0.000 0.598 382 P HA 0.049 nan 4.420 nan 0.000 0.272 382 P C 0.873 178.268 177.300 0.159 0.000 1.240 382 P CA 0.184 63.370 63.100 0.143 0.000 0.791 382 P CB 1.414 33.169 31.700 0.092 0.000 0.978 383 G N 0.056 108.937 108.800 0.136 0.000 2.534 383 G HA2 -0.132 3.828 3.960 0.001 0.000 0.217 383 G HA3 -0.132 3.828 3.960 0.001 0.000 0.217 383 G C 0.506 175.468 174.900 0.104 0.000 1.128 383 G CA 0.144 45.319 45.100 0.125 0.000 0.784 383 G HN 0.548 nan 8.290 nan 0.000 0.542 384 D N 1.409 121.866 120.400 0.095 0.000 2.455 384 D HA -0.082 4.558 4.640 0.001 0.000 0.265 384 D C 2.088 178.442 176.300 0.089 0.000 1.284 384 D CA -0.232 53.817 54.000 0.082 0.000 0.944 384 D CB -0.051 40.794 40.800 0.075 0.000 1.121 384 D HN 0.408 nan 8.370 nan 0.000 0.525 385 I N 1.588 122.206 120.570 0.080 0.000 2.530 385 I HA -0.222 3.948 4.170 0.001 0.000 0.257 385 I C 1.595 177.759 176.117 0.078 0.000 1.179 385 I CA 1.496 62.843 61.300 0.079 0.000 1.440 385 I CB -0.769 37.277 38.000 0.076 0.000 1.087 385 I HN 0.372 nan 8.210 nan 0.000 0.440 386 T N -1.999 112.602 114.554 0.079 0.000 3.085 386 T HA 0.018 4.368 4.350 0.001 0.000 0.263 386 T C 1.683 176.449 174.700 0.111 0.000 1.127 386 T CA 0.480 62.630 62.100 0.083 0.000 1.103 386 T CB -0.124 68.786 68.868 0.071 0.000 0.921 386 T HN 0.470 nan 8.240 nan 0.000 0.510 387 Q N 0.802 120.675 119.800 0.122 0.000 2.402 387 Q HA 0.305 4.645 4.340 0.001 0.000 0.206 387 Q C 1.411 177.559 176.000 0.248 0.000 0.919 387 Q CA 0.434 56.339 55.803 0.170 0.000 0.923 387 Q CB 0.041 28.862 28.738 0.140 0.000 1.048 387 Q HN 0.664 nan 8.270 nan 0.000 0.515 388 G N 0.595 109.478 108.800 0.138 0.000 2.543 388 G HA2 0.264 4.225 3.960 0.001 0.000 0.290 388 G HA3 0.264 4.225 3.960 0.001 0.000 0.290 388 G C -0.746 173.946 174.900 -0.346 0.000 1.310 388 G CA -0.335 44.770 45.100 0.007 0.000 1.025 388 G HN 0.095 nan 8.290 nan 0.000 0.502 389 S N -0.095 115.166 115.700 -0.731 0.000 2.508 389 S HA 0.538 5.008 4.470 0.001 0.000 0.284 389 S C -2.533 171.765 174.600 -0.504 0.000 1.192 389 S CA -1.385 56.187 58.200 -1.047 0.000 1.070 389 S CB 1.281 63.797 63.200 -1.140 0.000 1.004 389 S HN 0.210 nan 8.310 nan 0.000 0.493 390 P HA 0.073 nan 4.420 nan 0.000 0.261 390 P C -0.763 176.452 177.300 -0.142 0.000 1.203 390 P CA 0.123 63.118 63.100 -0.175 0.000 0.767 390 P CB -0.202 31.503 31.700 0.007 0.000 0.785 391 F N 2.587 122.564 119.950 0.045 0.000 2.553 391 F HA -0.003 4.524 4.527 0.000 0.000 0.356 391 F C 1.471 177.291 175.800 0.033 0.000 1.142 391 F CA 0.902 58.922 58.000 0.034 0.000 1.322 391 F CB -0.239 38.767 39.000 0.010 0.000 1.126 391 F HN 0.429 nan 8.300 nan 0.000 0.599 392 D N -0.384 120.160 120.400 0.240 0.000 2.870 392 D HA -0.175 4.466 4.640 0.001 0.000 0.228 392 D C 0.933 177.294 176.300 0.102 0.000 1.147 392 D CA 1.313 55.398 54.000 0.140 0.000 0.757 392 D CB -1.678 39.190 40.800 0.113 0.000 1.091 392 D HN 0.733 nan 8.370 nan 0.000 0.429 393 T N -3.555 111.056 114.554 0.094 0.000 3.092 393 T HA 0.479 4.829 4.350 0.001 0.000 0.258 393 T C 1.373 176.111 174.700 0.064 0.000 1.031 393 T CA 0.711 62.854 62.100 0.071 0.000 0.925 393 T CB 0.971 69.878 68.868 0.066 0.000 1.036 393 T HN 0.673 nan 8.240 nan 0.000 0.544 394 G N 3.350 112.191 108.800 0.068 0.000 2.622 394 G HA2 -0.355 3.606 3.960 0.001 0.000 0.307 394 G HA3 -0.355 3.606 3.960 0.001 0.000 0.307 394 G C 0.566 175.500 174.900 0.058 0.000 1.226 394 G CA 0.513 45.648 45.100 0.059 0.000 0.997 394 G HN 1.062 nan 8.290 nan 0.000 0.551 395 I N 0.211 120.811 120.570 0.050 0.000 3.812 395 I HA 0.522 4.693 4.170 0.001 0.000 0.320 395 I C 0.964 177.110 176.117 0.048 0.000 1.276 395 I CA 0.008 61.337 61.300 0.048 0.000 1.164 395 I CB -0.357 37.667 38.000 0.039 0.000 1.009 395 I HN 0.351 nan 8.210 nan 0.000 0.431 396 L N 1.819 123.073 121.223 0.051 0.000 2.439 396 L HA 0.379 4.719 4.340 0.001 0.000 0.261 396 L C 0.499 177.411 176.870 0.070 0.000 1.153 396 L CA -0.549 54.321 54.840 0.050 0.000 0.808 396 L CB 0.165 42.252 42.059 0.047 0.000 1.126 396 L HN 0.308 nan 8.230 nan 0.000 0.460 397 N N 0.196 118.937 118.700 0.069 0.000 2.815 397 N HA -0.159 4.581 4.740 0.001 0.000 0.249 397 N C -0.112 175.490 175.510 0.152 0.000 1.114 397 N CA 0.927 54.043 53.050 0.110 0.000 0.717 397 N CB -1.086 37.509 38.487 0.181 0.000 1.074 397 N HN 0.745 nan 8.380 nan 0.000 0.555 398 A N 0.807 123.678 122.820 0.085 0.000 3.118 398 A HA 0.356 4.676 4.320 0.001 0.000 0.256 398 A C 1.727 179.328 177.584 0.027 0.000 1.667 398 A CA -0.462 51.630 52.037 0.092 0.000 1.338 398 A CB -0.353 18.684 19.000 0.063 0.000 1.127 398 A HN 0.338 nan 8.150 nan 0.000 0.634 399 L N 0.315 121.514 121.223 -0.040 0.000 2.043 399 L HA -0.100 4.240 4.340 0.001 0.000 0.212 399 L C 1.563 178.382 176.870 -0.085 0.000 1.075 399 L CA 1.917 56.646 54.840 -0.185 0.000 0.752 399 L CB -1.129 40.611 42.059 -0.532 0.000 0.891 399 L HN 0.783 nan 8.230 nan 0.000 0.432 400 T N -6.408 108.151 114.554 0.009 0.000 2.816 400 T HA 0.361 4.712 4.350 0.001 0.000 0.299 400 T C -2.472 172.277 174.700 0.083 0.000 1.230 400 T CA -1.321 60.798 62.100 0.032 0.000 1.007 400 T CB 1.920 70.804 68.868 0.026 0.000 1.289 400 T HN -0.331 nan 8.240 nan 0.000 0.508 401 P HA 0.073 nan 4.420 nan 0.000 0.230 401 P C 0.987 178.341 177.300 0.090 0.000 1.158 401 P CA 0.689 63.832 63.100 0.071 0.000 0.769 401 P CB 0.161 31.892 31.700 0.051 0.000 0.807 402 Q N -3.032 116.825 119.800 0.096 0.000 2.280 402 Q HA 0.145 4.486 4.340 0.001 0.000 0.228 402 Q C 1.497 177.574 176.000 0.127 0.000 0.857 402 Q CA -0.060 55.801 55.803 0.097 0.000 0.939 402 Q CB -0.598 28.167 28.738 0.044 0.000 1.114 402 Q HN 0.268 nan 8.270 nan 0.000 0.514 403 F N 3.064 123.016 119.950 0.003 0.000 2.065 403 F HA -0.226 4.301 4.527 0.000 0.000 0.298 403 F C 1.747 177.561 175.800 0.023 0.000 1.112 403 F CA 1.828 59.827 58.000 -0.002 0.000 1.212 403 F CB 0.102 39.088 39.000 -0.024 0.000 0.975 403 F HN -0.091 nan 8.300 nan 0.000 0.476 404 K N -0.168 120.109 120.400 -0.204 0.000 2.211 404 K HA -0.170 4.150 4.320 0.001 0.000 0.203 404 K C 2.331 178.832 176.600 -0.165 0.000 1.050 404 K CA 1.272 57.356 56.287 -0.340 0.000 0.945 404 K CB -0.282 32.145 32.500 -0.121 0.000 0.732 404 K HN 0.318 nan 8.250 nan 0.000 0.451 405 R N 1.467 121.968 120.500 0.002 0.000 2.057 405 R HA -0.047 4.293 4.340 0.001 0.000 0.229 405 R C 2.198 178.598 176.300 0.166 0.000 1.136 405 R CA 1.156 57.339 56.100 0.139 0.000 0.952 405 R CB -0.194 30.226 30.300 0.200 0.000 0.848 405 R HN 0.098 nan 8.270 nan 0.000 0.430 406 I N 0.864 121.530 120.570 0.161 0.000 2.208 406 I HA -0.261 3.909 4.170 0.001 0.000 0.245 406 I C 2.233 178.428 176.117 0.129 0.000 1.097 406 I CA 1.373 62.821 61.300 0.246 0.000 1.363 406 I CB -0.224 37.870 38.000 0.157 0.000 1.051 406 I HN 0.222 nan 8.210 nan 0.000 0.413 407 S N 0.723 116.383 115.700 -0.067 0.000 2.399 407 S HA -0.159 4.311 4.470 0.001 0.000 0.231 407 S C 2.202 176.790 174.600 -0.020 0.000 1.022 407 S CA 1.292 59.424 58.200 -0.114 0.000 0.983 407 S CB -0.297 62.622 63.200 -0.468 0.000 0.803 407 S HN 0.560 nan 8.310 nan 0.000 0.480 408 A N 1.037 123.853 122.820 -0.007 0.000 1.898 408 A HA 0.001 4.321 4.320 0.001 0.000 0.216 408 A C 2.320 179.986 177.584 0.136 0.000 1.181 408 A CA 1.290 53.444 52.037 0.194 0.000 0.620 408 A CB -0.753 18.488 19.000 0.400 0.000 0.819 408 A HN 0.342 nan 8.150 nan 0.000 0.442 409 V N -0.180 119.654 119.914 -0.133 0.000 2.244 409 V HA -0.209 3.912 4.120 0.001 0.000 0.244 409 V C 2.479 178.523 176.094 -0.084 0.000 1.042 409 V CA 1.773 63.811 62.300 -0.437 0.000 1.006 409 V CB -0.842 30.730 31.823 -0.418 0.000 0.641 409 V HN 0.455 nan 8.190 nan 0.000 0.446 410 L N 1.183 122.472 121.223 0.110 0.000 2.013 410 L HA -0.139 4.201 4.340 0.001 0.000 0.212 410 L C 2.546 179.606 176.870 0.316 0.000 1.073 410 L CA 2.466 57.436 54.840 0.217 0.000 0.753 410 L CB -1.760 40.465 42.059 0.277 0.000 0.890 410 L HN 0.390 nan 8.230 nan 0.000 0.432 411 G N -1.564 107.444 108.800 0.346 0.000 2.402 411 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 411 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 411 G C 1.287 176.482 174.900 0.492 0.000 1.162 411 G CA 0.763 46.142 45.100 0.465 0.000 0.777 411 G HN 0.337 nan 8.290 nan 0.000 0.539 412 D N -0.055 120.564 120.400 0.366 0.000 2.103 412 D HA -0.059 4.581 4.640 0.001 0.000 0.199 412 D C 2.364 178.857 176.300 0.322 0.000 0.978 412 D CA 0.431 54.653 54.000 0.369 0.000 0.829 412 D CB -0.362 40.657 40.800 0.364 0.000 0.981 412 D HN 0.204 nan 8.370 nan 0.000 0.464 413 L N 0.675 121.990 121.223 0.153 0.000 2.027 413 L HA 0.059 4.399 4.340 0.001 0.000 0.206 413 L C 2.128 179.093 176.870 0.158 0.000 1.074 413 L CA 2.105 57.011 54.840 0.109 0.000 0.745 413 L CB -1.006 41.004 42.059 -0.082 0.000 0.898 413 L HN 0.084 nan 8.230 nan 0.000 0.433 414 G N -2.164 106.684 108.800 0.081 0.000 2.421 414 G HA2 -0.151 3.810 3.960 0.001 0.000 0.217 414 G HA3 -0.151 3.810 3.960 0.001 0.000 0.217 414 G C 0.816 175.405 174.900 -0.518 0.000 1.143 414 G CA 1.216 46.138 45.100 -0.297 0.000 0.784 414 G HN 0.470 nan 8.290 nan 0.000 0.541 415 F N -1.071 118.973 119.950 0.156 0.000 1.881 415 F HA 0.193 4.720 4.527 0.001 0.000 0.233 415 F C 2.588 178.488 175.800 0.168 0.000 1.186 415 F CA 0.609 58.692 58.000 0.138 0.000 1.298 415 F CB -0.627 38.456 39.000 0.138 0.000 1.756 415 F HN -0.122 nan 8.300 nan 0.000 0.431 416 T N 2.441 117.273 114.554 0.464 0.000 2.684 416 T HA -0.129 4.221 4.350 0.001 0.000 0.267 416 T C 2.035 176.956 174.700 0.368 0.000 1.036 416 T CA 1.743 64.072 62.100 0.382 0.000 1.148 416 T CB -0.549 68.570 68.868 0.418 0.000 0.863 416 T HN 0.102 nan 8.240 nan 0.000 0.436 417 L N 0.408 121.897 121.223 0.443 0.000 2.270 417 L HA 0.178 4.518 4.340 0.001 0.000 0.210 417 L C 3.035 180.144 176.870 0.399 0.000 1.104 417 L CA 0.568 55.730 54.840 0.538 0.000 0.804 417 L CB -0.641 41.873 42.059 0.759 0.000 0.937 417 L HN 0.254 nan 8.230 nan 0.000 0.450 418 A N 0.583 123.584 122.820 0.301 0.000 1.933 418 A HA -0.233 4.088 4.320 0.001 0.000 0.218 418 A C 2.455 180.067 177.584 0.046 0.000 1.175 418 A CA 1.609 53.675 52.037 0.048 0.000 0.628 418 A CB -0.523 18.559 19.000 0.137 0.000 0.814 418 A HN 0.356 nan 8.150 nan 0.000 0.444 419 R N -0.347 120.223 120.500 0.118 0.000 2.081 419 R HA -0.138 4.202 4.340 0.001 0.000 0.235 419 R C 2.386 178.757 176.300 0.119 0.000 1.131 419 R CA 1.634 57.792 56.100 0.096 0.000 0.960 419 R CB -0.356 29.986 30.300 0.069 0.000 0.856 419 R HN 0.528 nan 8.270 nan 0.000 0.436 420 R N -0.630 119.957 120.500 0.145 0.000 2.096 420 R HA -0.218 4.122 4.340 0.001 0.000 0.235 420 R C 2.134 178.572 176.300 0.230 0.000 1.127 420 R CA 1.826 58.002 56.100 0.126 0.000 0.968 420 R CB -0.501 29.866 30.300 0.113 0.000 0.861 420 R HN 0.337 nan 8.270 nan 0.000 0.440 421 Y N 0.247 120.663 120.300 0.193 0.000 2.145 421 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 421 Y C 1.905 177.931 175.900 0.211 0.000 1.145 421 Y CA 2.067 60.279 58.100 0.186 0.000 1.148 421 Y CB -0.529 37.773 38.460 -0.262 0.000 0.981 421 Y HN 0.150 nan 8.280 nan 0.000 0.507 422 F N 0.201 120.246 119.950 0.158 0.000 2.075 422 F HA -0.244 4.283 4.527 0.000 0.000 0.297 422 F C 1.903 177.724 175.800 0.034 0.000 1.113 422 F CA 1.837 59.867 58.000 0.051 0.000 1.218 422 F CB -0.832 38.100 39.000 -0.114 0.000 0.984 422 F HN 0.036 nan 8.300 nan 0.000 0.472 423 L N 0.383 121.485 121.223 -0.202 0.000 2.079 423 L HA -0.278 4.062 4.340 0.001 0.000 0.210 423 L C 1.933 178.693 176.870 -0.184 0.000 1.081 423 L CA 1.991 56.624 54.840 -0.345 0.000 0.752 423 L CB -0.920 40.858 42.059 -0.467 0.000 0.896 423 L HN 0.245 nan 8.230 nan 0.000 0.433 424 N N -1.736 116.901 118.700 -0.104 0.000 2.550 424 N HA -0.119 4.622 4.740 0.001 0.000 0.186 424 N C 1.133 176.405 175.510 -0.397 0.000 1.110 424 N CA 0.357 53.289 53.050 -0.197 0.000 0.912 424 N CB 0.132 38.473 38.487 -0.243 0.000 0.968 424 N HN 0.440 nan 8.380 nan 0.000 0.448 425 H N -2.275 116.666 119.070 -0.216 0.000 3.091 425 H HA 0.109 4.665 4.556 0.001 0.000 0.249 425 H C -0.577 174.694 175.328 -0.095 0.000 0.985 425 H CA -0.390 55.573 56.048 -0.142 0.000 1.177 425 H CB 0.243 29.934 29.762 -0.118 0.000 1.456 425 H HN 0.109 nan 8.280 nan 0.000 0.467 426 Y N 3.052 123.120 120.300 -0.387 0.000 2.537 426 Y HA 0.089 4.639 4.550 0.000 0.000 0.339 426 Y C 0.857 176.556 175.900 -0.335 0.000 1.066 426 Y CA 0.089 57.823 58.100 -0.610 0.000 1.357 426 Y CB 0.640 38.267 38.460 -1.388 0.000 1.175 426 Y HN 0.147 nan 8.280 nan 0.000 0.525 427 T N 0.448 114.686 114.554 -0.527 0.000 3.132 427 T HA 0.197 4.548 4.350 0.001 0.000 0.274 427 T C 1.687 176.069 174.700 -0.529 0.000 1.011 427 T CA 0.170 62.049 62.100 -0.368 0.000 0.899 427 T CB 0.136 68.935 68.868 -0.116 0.000 1.089 427 T HN 0.729 nan 8.240 nan 0.000 0.543 428 G N 1.232 109.244 108.800 -1.315 0.000 2.450 428 G HA2 0.414 4.374 3.960 0.001 0.000 0.220 428 G HA3 0.414 4.374 3.960 0.001 0.000 0.220 428 G C 0.730 175.454 174.900 -0.294 0.000 1.130 428 G CA 0.465 45.065 45.100 -0.833 0.000 0.760 428 G HN 0.967 nan 8.290 nan 0.000 0.557 429 G N -2.232 106.453 108.800 -0.192 0.000 2.428 429 G HA2 0.426 4.386 3.960 0.001 0.000 0.304 429 G HA3 0.426 4.386 3.960 0.001 0.000 0.304 429 G C -0.896 174.051 174.900 0.079 0.000 1.303 429 G CA -0.157 44.967 45.100 0.041 0.000 0.825 429 G HN 0.136 nan 8.290 nan 0.000 0.484 430 T N 1.188 115.791 114.554 0.081 0.000 2.940 430 T HA 0.374 4.724 4.350 0.001 0.000 0.309 430 T C 0.058 174.744 174.700 -0.024 0.000 1.056 430 T CA 0.467 62.560 62.100 -0.011 0.000 1.137 430 T CB 0.419 69.289 68.868 0.002 0.000 0.976 430 T HN 0.440 nan 8.240 nan 0.000 0.547 431 K N 1.736 122.024 120.400 -0.187 0.000 2.316 431 K HA 0.547 4.867 4.320 0.001 0.000 0.251 431 K C -1.471 174.899 176.600 -0.384 0.000 0.934 431 K CA -0.685 55.512 56.287 -0.150 0.000 0.802 431 K CB 1.711 34.192 32.500 -0.032 0.000 1.171 431 K HN 0.513 nan 8.250 nan 0.000 0.426 432 Y N -0.146 120.110 120.300 -0.073 0.000 2.442 432 Y HA 0.410 4.961 4.550 0.000 0.000 0.344 432 Y C -0.134 175.863 175.900 0.161 0.000 0.976 432 Y CA -0.666 57.372 58.100 -0.104 0.000 1.040 432 Y CB 2.641 40.625 38.460 -0.793 0.000 1.228 432 Y HN 0.460 nan 8.280 nan 0.000 0.451 433 S N 3.640 119.744 115.700 0.673 0.000 2.548 433 S HA 0.829 5.299 4.470 0.001 0.000 0.286 433 S C -1.439 173.552 174.600 0.652 0.000 1.098 433 S CA -0.596 57.896 58.200 0.486 0.000 0.930 433 S CB 0.542 63.798 63.200 0.093 0.000 1.070 433 S HN 0.488 nan 8.310 nan 0.000 0.480 434 F N 2.419 122.604 119.950 0.391 0.000 2.593 434 F HA 0.917 5.444 4.527 0.000 0.000 0.320 434 F C -1.485 174.389 175.800 0.124 0.000 1.060 434 F CA -1.337 56.742 58.000 0.131 0.000 0.940 434 F CB 1.148 40.159 39.000 0.018 0.000 1.268 434 F HN 0.422 nan 8.300 nan 0.000 0.475 435 L N 2.283 123.611 121.223 0.174 0.000 2.441 435 L HA 0.581 4.921 4.340 0.001 0.000 0.270 435 L C -0.841 176.111 176.870 0.136 0.000 0.973 435 L CA -0.212 54.695 54.840 0.112 0.000 0.842 435 L CB 1.728 43.827 42.059 0.066 0.000 1.239 435 L HN 0.883 nan 8.230 nan 0.000 0.406 436 S N 3.936 119.768 115.700 0.220 0.000 2.508 436 S HA 0.532 5.003 4.470 0.001 0.000 0.284 436 S C 0.226 174.886 174.600 0.100 0.000 1.192 436 S CA -0.401 57.896 58.200 0.160 0.000 1.070 436 S CB 0.635 63.998 63.200 0.272 0.000 1.004 436 S HN 0.731 nan 8.310 nan 0.000 0.493 437 K N 3.445 123.885 120.400 0.067 0.000 2.676 437 K HA 0.162 4.482 4.320 0.001 0.000 0.205 437 K C 1.278 177.916 176.600 0.063 0.000 1.084 437 K CA -0.186 56.148 56.287 0.079 0.000 1.057 437 K CB 0.396 32.953 32.500 0.095 0.000 0.791 437 K HN 0.677 nan 8.250 nan 0.000 0.484 438 Q N 0.450 120.270 119.800 0.033 0.000 2.135 438 Q HA -0.103 4.237 4.340 0.001 0.000 0.204 438 Q C 0.549 176.552 176.000 0.004 0.000 0.981 438 Q CA 1.276 57.060 55.803 -0.031 0.000 0.856 438 Q CB 0.264 28.927 28.738 -0.125 0.000 0.902 438 Q HN 0.172 nan 8.270 nan 0.000 0.425 439 L N 0.915 122.180 121.223 0.069 0.000 2.848 439 L HA 0.219 4.560 4.340 0.001 0.000 0.240 439 L C -0.104 176.840 176.870 0.122 0.000 1.232 439 L CA 0.210 55.121 54.840 0.118 0.000 1.031 439 L CB 0.450 42.627 42.059 0.196 0.000 1.338 439 L HN -0.106 nan 8.230 nan 0.000 0.509 440 S N 0.334 116.091 115.700 0.095 0.000 2.552 440 S HA 0.367 4.838 4.470 0.001 0.000 0.289 440 S C 1.426 176.076 174.600 0.083 0.000 1.304 440 S CA 0.658 58.913 58.200 0.092 0.000 1.063 440 S CB 0.499 63.745 63.200 0.076 0.000 0.848 440 S HN 0.693 nan 8.310 nan 0.000 0.499 441 G N 1.084 109.934 108.800 0.083 0.000 2.195 441 G HA2 -0.228 3.732 3.960 0.001 0.000 0.246 441 G HA3 -0.228 3.732 3.960 0.001 0.000 0.246 441 G C -0.098 174.849 174.900 0.078 0.000 0.984 441 G CA -0.055 45.087 45.100 0.070 0.000 0.633 441 G HN 0.666 nan 8.290 nan 0.000 0.525 442 L N 2.941 124.226 121.223 0.104 0.000 2.385 442 L HA 0.576 4.916 4.340 0.001 0.000 0.281 442 L C -1.671 175.253 176.870 0.090 0.000 1.106 442 L CA -1.868 53.038 54.840 0.111 0.000 0.856 442 L CB 0.253 42.417 42.059 0.175 0.000 1.186 442 L HN -0.065 nan 8.230 nan 0.000 0.453 443 P HA 0.061 nan 4.420 nan 0.000 0.265 443 P C 0.741 178.061 177.300 0.035 0.000 1.187 443 P CA 0.199 63.322 63.100 0.040 0.000 0.766 443 P CB 0.644 32.353 31.700 0.014 0.000 0.820 444 V N 0.806 120.752 119.914 0.055 0.000 0.456 444 V HA -0.348 3.772 4.120 0.001 0.000 0.092 444 V C 1.682 177.875 176.094 0.166 0.000 2.503 444 V CA 2.387 64.736 62.300 0.081 0.000 3.694 444 V CB -1.934 29.861 31.823 -0.047 0.000 0.970 444 V HN 0.535 nan 8.190 nan 0.000 1.019 445 L N -0.484 120.800 121.223 0.102 0.000 2.425 445 L HA 0.593 4.933 4.340 0.001 0.000 0.215 445 L C 1.674 178.683 176.870 0.231 0.000 1.065 445 L CA 0.900 55.831 54.840 0.151 0.000 0.842 445 L CB -0.082 41.976 42.059 -0.002 0.000 1.033 445 L HN 0.890 nan 8.230 nan 0.000 0.474 446 G N 0.771 109.697 108.800 0.209 0.000 2.552 446 G HA2 -0.309 3.651 3.960 0.001 0.000 0.265 446 G HA3 -0.309 3.651 3.960 0.001 0.000 0.265 446 G C 0.120 175.207 174.900 0.311 0.000 1.234 446 G CA 0.085 45.312 45.100 0.212 0.000 0.944 446 G HN 0.144 nan 8.290 nan 0.000 0.568 447 T N 2.500 117.191 114.554 0.229 0.000 3.688 447 T HA 0.486 4.836 4.350 0.001 0.000 0.307 447 T C 0.440 175.228 174.700 0.146 0.000 1.382 447 T CA 0.623 62.824 62.100 0.168 0.000 1.136 447 T CB -0.868 68.073 68.868 0.121 0.000 1.207 447 T HN 0.801 nan 8.240 nan 0.000 0.854 448 F N 1.627 121.649 119.950 0.120 0.000 2.435 448 F HA 0.364 4.891 4.527 0.000 0.000 0.316 448 F C 1.023 176.874 175.800 0.085 0.000 1.220 448 F CA -1.707 56.368 58.000 0.125 0.000 1.241 448 F CB 0.107 39.205 39.000 0.162 0.000 1.234 448 F HN 0.502 nan 8.300 nan 0.000 0.569 449 H N 0.458 119.539 119.070 0.018 0.000 2.972 449 H HA 0.143 4.699 4.556 0.000 0.000 0.343 449 H C 0.886 176.119 175.328 -0.159 0.000 1.054 449 H CA 0.672 56.657 56.048 -0.105 0.000 1.412 449 H CB 0.730 30.459 29.762 -0.055 0.000 1.385 449 H HN 1.368 nan 8.280 nan 0.000 0.600 450 S N 1.698 117.258 115.700 -0.232 0.000 2.929 450 S HA -0.386 4.085 4.470 0.001 0.000 0.271 450 S C 1.026 175.442 174.600 -0.306 0.000 1.295 450 S CA 1.419 59.488 58.200 -0.219 0.000 1.277 450 S CB -2.707 60.366 63.200 -0.211 0.000 1.557 450 S HN 1.024 nan 8.310 nan 0.000 0.666 451 N N 2.706 121.075 118.700 -0.552 0.000 2.364 451 N HA -0.122 4.619 4.740 0.001 0.000 0.183 451 N C 1.216 176.645 175.510 -0.135 0.000 1.022 451 N CA 1.333 54.090 53.050 -0.488 0.000 0.883 451 N CB -0.651 37.419 38.487 -0.693 0.000 0.965 451 N HN 0.764 nan 8.380 nan 0.000 0.438 452 D N 0.884 121.195 120.400 -0.148 0.000 2.218 452 D HA -0.160 4.480 4.640 0.001 0.000 0.204 452 D C 1.700 177.867 176.300 -0.222 0.000 0.976 452 D CA 0.573 54.382 54.000 -0.319 0.000 0.853 452 D CB -0.194 40.099 40.800 -0.845 0.000 0.939 452 D HN 0.312 nan 8.370 nan 0.000 0.481 453 I N 1.170 121.691 120.570 -0.082 0.000 2.286 453 I HA -0.189 3.981 4.170 0.001 0.000 0.248 453 I C 2.644 178.799 176.117 0.064 0.000 1.115 453 I CA 0.408 61.738 61.300 0.051 0.000 1.392 453 I CB -0.935 37.178 38.000 0.189 0.000 1.065 453 I HN -0.031 nan 8.210 nan 0.000 0.418 454 V N 0.774 120.633 119.914 -0.092 0.000 2.233 454 V HA -0.274 3.846 4.120 0.001 0.000 0.247 454 V C 2.179 178.122 176.094 -0.252 0.000 1.050 454 V CA 1.881 64.034 62.300 -0.246 0.000 1.010 454 V CB -0.915 30.501 31.823 -0.679 0.000 0.637 454 V HN 0.180 nan 8.190 nan 0.000 0.444 455 F N -0.196 119.834 119.950 0.132 0.000 2.802 455 F HA 0.052 4.579 4.527 0.001 0.000 0.300 455 F C 2.227 178.144 175.800 0.195 0.000 1.168 455 F CA 0.986 59.090 58.000 0.174 0.000 1.433 455 F CB -0.424 38.718 39.000 0.236 0.000 1.115 455 F HN 0.210 nan 8.300 nan 0.000 0.582 456 Q N -0.470 119.462 119.800 0.220 0.000 2.423 456 Q HA -0.005 4.335 4.340 0.001 0.000 0.231 456 Q C 0.797 176.817 176.000 0.033 0.000 0.894 456 Q CA 0.760 56.662 55.803 0.166 0.000 0.938 456 Q CB 0.483 29.291 28.738 0.117 0.000 1.079 456 Q HN 0.155 nan 8.270 nan 0.000 0.552 457 D N -1.364 119.011 120.400 -0.043 0.000 2.489 457 D HA 0.083 4.723 4.640 0.001 0.000 0.231 457 D C 0.382 176.403 176.300 -0.465 0.000 1.114 457 D CA 0.347 54.182 54.000 -0.274 0.000 0.842 457 D CB 0.494 41.046 40.800 -0.413 0.000 1.133 457 D HN 0.223 nan 8.370 nan 0.000 0.506 458 Y N 0.067 120.307 120.300 -0.099 0.000 2.740 458 Y HA 0.362 4.913 4.550 0.001 0.000 0.257 458 Y C 0.942 176.791 175.900 -0.086 0.000 1.064 458 Y CA -0.075 57.958 58.100 -0.112 0.000 1.351 458 Y CB 0.837 39.200 38.460 -0.161 0.000 1.439 458 Y HN -0.285 nan 8.280 nan 0.000 0.488 459 L N 0.980 122.244 121.223 0.067 0.000 2.322 459 L HA 0.373 4.714 4.340 0.001 0.000 0.269 459 L C -0.928 176.049 176.870 0.179 0.000 1.012 459 L CA -0.985 53.895 54.840 0.067 0.000 0.815 459 L CB 1.773 43.824 42.059 -0.014 0.000 1.295 459 L HN 0.012 nan 8.230 nan 0.000 0.438 460 L N 1.121 122.459 121.223 0.192 0.000 2.289 460 L HA 0.734 5.075 4.340 0.001 0.000 0.285 460 L C 0.196 177.217 176.870 0.252 0.000 1.049 460 L CA 0.303 55.258 54.840 0.192 0.000 0.804 460 L CB 1.016 43.131 42.059 0.094 0.000 1.195 460 L HN 0.787 nan 8.230 nan 0.000 0.428 461 G N 0.899 109.810 108.800 0.186 0.000 2.645 461 G HA2 0.333 4.293 3.960 0.001 0.000 0.292 461 G HA3 0.333 4.293 3.960 0.001 0.000 0.292 461 G C 0.530 175.320 174.900 -0.183 0.000 1.415 461 G CA 0.312 45.383 45.100 -0.048 0.000 0.785 461 G HN 0.562 nan 8.290 nan 0.000 0.483 462 S N -1.015 114.527 115.700 -0.264 0.000 2.387 462 S HA -0.079 4.391 4.470 0.001 0.000 0.230 462 S C 2.409 176.809 174.600 -0.333 0.000 1.035 462 S CA 2.177 60.231 58.200 -0.244 0.000 1.014 462 S CB -0.685 62.387 63.200 -0.212 0.000 0.836 462 S HN 1.421 nan 8.310 nan 0.000 0.466 463 G N 1.306 109.839 108.800 -0.446 0.000 2.432 463 G HA2 -0.114 3.846 3.960 0.001 0.000 0.219 463 G HA3 -0.114 3.846 3.960 0.001 0.000 0.219 463 G C 1.522 176.012 174.900 -0.683 0.000 1.135 463 G CA 0.884 45.603 45.100 -0.635 0.000 0.767 463 G HN 0.600 nan 8.290 nan 0.000 0.550 464 S N 0.622 116.173 115.700 -0.248 0.000 2.420 464 S HA -0.113 4.357 4.470 0.001 0.000 0.237 464 S C 2.159 176.619 174.600 -0.234 0.000 1.023 464 S CA 0.697 58.832 58.200 -0.108 0.000 0.991 464 S CB -0.192 63.026 63.200 0.029 0.000 0.792 464 S HN 0.161 nan 8.310 nan 0.000 0.488 465 L N 1.118 122.173 121.223 -0.281 0.000 2.127 465 L HA -0.065 4.275 4.340 0.001 0.000 0.211 465 L C 1.935 178.601 176.870 -0.339 0.000 1.089 465 L CA 1.433 56.123 54.840 -0.249 0.000 0.757 465 L CB -0.966 40.955 42.059 -0.229 0.000 0.899 465 L HN 0.322 nan 8.230 nan 0.000 0.434 466 I N -2.473 117.741 120.570 -0.593 0.000 2.512 466 I HA -0.159 4.011 4.170 0.001 0.000 0.247 466 I C 2.453 177.921 176.117 -1.081 0.000 1.094 466 I CA 0.728 61.555 61.300 -0.788 0.000 1.427 466 I CB -1.323 36.033 38.000 -1.074 0.000 1.149 466 I HN 0.138 nan 8.210 nan 0.000 0.438 467 Y N 1.837 121.669 120.300 -0.780 0.000 2.256 467 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 467 Y C 2.177 177.894 175.900 -0.305 0.000 1.155 467 Y CA 0.994 58.691 58.100 -0.671 0.000 1.203 467 Y CB -1.330 37.011 38.460 -0.198 0.000 0.980 467 Y HN 0.388 nan 8.280 nan 0.000 0.530 468 N N -1.106 117.539 118.700 -0.090 0.000 2.804 468 N HA -0.018 4.723 4.740 0.001 0.000 0.233 468 N C 1.293 176.803 175.510 -0.000 0.000 1.020 468 N CA 0.442 53.506 53.050 0.023 0.000 1.164 468 N CB -0.244 38.262 38.487 0.031 0.000 1.571 468 N HN 0.018 nan 8.380 nan 0.000 0.551 469 N N 1.799 120.470 118.700 -0.048 0.000 2.005 469 N HA -0.212 4.528 4.740 0.001 0.000 0.199 469 N C 1.675 177.193 175.510 0.014 0.000 1.054 469 N CA 1.962 54.998 53.050 -0.022 0.000 0.864 469 N CB -0.616 37.843 38.487 -0.047 0.000 1.063 469 N HN 0.276 nan 8.380 nan 0.000 0.428 470 A N 0.134 122.940 122.820 -0.024 0.000 1.948 470 A HA -0.136 4.184 4.320 0.001 0.000 0.220 470 A C 1.829 179.560 177.584 0.245 0.000 1.177 470 A CA 1.304 53.393 52.037 0.087 0.000 0.636 470 A CB -0.830 18.250 19.000 0.133 0.000 0.815 470 A HN 0.243 nan 8.150 nan 0.000 0.449 471 F N -0.352 119.621 119.950 0.039 0.000 2.186 471 F HA -0.012 4.515 4.527 0.001 0.000 0.299 471 F C 2.158 177.972 175.800 0.023 0.000 1.090 471 F CA 0.132 58.155 58.000 0.038 0.000 1.307 471 F CB -0.905 38.115 39.000 0.033 0.000 1.019 471 F HN 0.139 nan 8.300 nan 0.000 0.489 472 I N -0.185 120.499 120.570 0.190 0.000 2.202 472 I HA -0.263 3.907 4.170 0.001 0.000 0.242 472 I C 2.607 178.769 176.117 0.075 0.000 1.091 472 I CA 1.222 62.575 61.300 0.088 0.000 1.368 472 I CB -0.683 37.354 38.000 0.061 0.000 1.058 472 I HN 0.018 nan 8.210 nan 0.000 0.410 473 A N 0.457 123.330 122.820 0.090 0.000 1.933 473 A HA -0.257 4.063 4.320 0.001 0.000 0.218 473 A C 2.223 179.850 177.584 0.073 0.000 1.175 473 A CA 1.480 53.556 52.037 0.064 0.000 0.628 473 A CB -0.922 18.113 19.000 0.059 0.000 0.814 473 A HN 0.436 nan 8.150 nan 0.000 0.444 474 F N 0.916 120.836 119.950 -0.051 0.000 2.113 474 F HA -0.028 4.500 4.527 0.001 0.000 0.297 474 F C 2.553 178.316 175.800 -0.062 0.000 1.103 474 F CA 1.059 59.005 58.000 -0.089 0.000 1.248 474 F CB -0.594 38.336 39.000 -0.118 0.000 0.999 474 F HN 0.238 nan 8.300 nan 0.000 0.475 475 A N -0.913 121.876 122.820 -0.052 0.000 1.972 475 A HA -0.159 4.161 4.320 0.001 0.000 0.219 475 A C 2.164 179.665 177.584 -0.139 0.000 1.169 475 A CA 2.303 54.254 52.037 -0.143 0.000 0.635 475 A CB -1.275 17.674 19.000 -0.086 0.000 0.810 475 A HN 0.457 nan 8.150 nan 0.000 0.446 476 T N -0.542 113.961 114.554 -0.085 0.000 2.852 476 T HA -0.017 4.333 4.350 0.001 0.000 0.256 476 T C 1.014 175.667 174.700 -0.079 0.000 1.038 476 T CA 1.285 63.347 62.100 -0.063 0.000 1.141 476 T CB -0.127 68.728 68.868 -0.023 0.000 0.869 476 T HN 0.489 nan 8.240 nan 0.000 0.439 477 D N 0.313 120.662 120.400 -0.085 0.000 2.433 477 D HA 0.293 4.933 4.640 0.001 0.000 0.211 477 D C 0.768 177.000 176.300 -0.112 0.000 1.114 477 D CA 0.017 53.973 54.000 -0.073 0.000 0.837 477 D CB 0.651 41.435 40.800 -0.026 0.000 0.984 477 D HN 0.209 nan 8.370 nan 0.000 0.505 478 L N 0.920 121.989 121.223 -0.256 0.000 4.291 478 L HA -0.207 4.133 4.340 0.001 0.000 0.413 478 L C -0.549 176.294 176.870 -0.045 0.000 1.162 478 L CA 0.601 55.191 54.840 -0.416 0.000 0.961 478 L CB -1.185 40.721 42.059 -0.255 0.000 2.095 478 L HN 0.067 nan 8.230 nan 0.000 0.838 479 D N -0.700 119.733 120.400 0.054 0.000 2.764 479 D HA 0.291 4.932 4.640 0.001 0.000 0.227 479 D C -1.779 174.505 176.300 -0.026 0.000 1.347 479 D CA -1.295 52.738 54.000 0.055 0.000 0.953 479 D CB 1.886 42.722 40.800 0.061 0.000 1.476 479 D HN -0.219 nan 8.370 nan 0.000 0.585 480 P HA -0.057 nan 4.420 nan 0.000 0.226 480 P C 0.672 177.955 177.300 -0.029 0.000 1.153 480 P CA 0.417 63.419 63.100 -0.163 0.000 0.777 480 P CB 0.500 31.901 31.700 -0.498 0.000 0.794 481 N N -0.071 118.607 118.700 -0.035 0.000 2.550 481 N HA -0.052 4.689 4.740 0.001 0.000 0.186 481 N C 1.488 177.025 175.510 0.046 0.000 1.110 481 N CA 1.423 54.504 53.050 0.052 0.000 0.912 481 N CB -0.565 37.973 38.487 0.084 0.000 0.968 481 N HN 0.341 nan 8.380 nan 0.000 0.448 482 T N -2.128 112.445 114.554 0.031 0.000 3.035 482 T HA 0.131 4.482 4.350 0.001 0.000 0.268 482 T C 1.932 176.649 174.700 0.030 0.000 1.109 482 T CA 0.640 62.757 62.100 0.030 0.000 1.119 482 T CB -0.046 68.835 68.868 0.022 0.000 0.900 482 T HN 0.107 nan 8.240 nan 0.000 0.503 483 A N 1.640 124.481 122.820 0.036 0.000 2.125 483 A HA 0.412 4.733 4.320 0.001 0.000 0.219 483 A C 2.041 179.640 177.584 0.024 0.000 1.156 483 A CA 0.819 52.874 52.037 0.031 0.000 0.671 483 A CB -1.435 17.587 19.000 0.037 0.000 0.794 483 A HN 1.455 nan 8.150 nan 0.000 0.459 484 G N -0.958 107.860 108.800 0.030 0.000 2.298 484 G HA2 -0.198 3.762 3.960 0.001 0.000 0.287 484 G HA3 -0.198 3.762 3.960 0.001 0.000 0.287 484 G C -0.115 174.796 174.900 0.018 0.000 1.075 484 G CA 0.392 45.507 45.100 0.025 0.000 0.960 484 G HN 0.495 nan 8.290 nan 0.000 0.502 485 L N -0.353 120.884 121.223 0.023 0.000 2.399 485 L HA 0.380 4.720 4.340 0.001 0.000 0.265 485 L C 1.755 178.633 176.870 0.013 0.000 1.089 485 L CA -1.381 53.463 54.840 0.006 0.000 0.802 485 L CB 0.746 42.804 42.059 -0.001 0.000 1.180 485 L HN -0.007 nan 8.230 nan 0.000 0.454 486 L N 1.754 122.977 121.223 -0.000 0.000 2.376 486 L HA 0.049 4.389 4.340 0.001 0.000 0.219 486 L C 0.393 177.271 176.870 0.013 0.000 1.133 486 L CA 0.903 55.747 54.840 0.007 0.000 0.816 486 L CB -0.192 41.867 42.059 -0.000 0.000 0.933 486 L HN 0.279 nan 8.230 nan 0.000 0.449 487 V N 1.125 121.043 119.914 0.006 0.000 2.347 487 V HA 0.216 4.337 4.120 0.001 0.000 0.280 487 V C 0.646 176.766 176.094 0.043 0.000 1.021 487 V CA -1.095 61.212 62.300 0.011 0.000 0.847 487 V CB 1.826 33.632 31.823 -0.027 0.000 0.990 487 V HN 0.092 nan 8.190 nan 0.000 0.444 488 K N 4.161 124.606 120.400 0.075 0.000 2.350 488 K HA 0.036 4.356 4.320 0.001 0.000 0.279 488 K C -0.729 175.995 176.600 0.206 0.000 1.027 488 K CA -0.419 55.950 56.287 0.136 0.000 0.969 488 K CB 0.656 33.230 32.500 0.122 0.000 0.954 488 K HN 0.708 nan 8.250 nan 0.000 0.474 489 W N 8.107 129.451 121.300 0.073 0.000 2.342 489 W HA 0.231 4.891 4.660 0.001 0.000 0.310 489 W C -2.278 174.372 176.519 0.217 0.000 1.128 489 W CA -2.764 54.656 57.345 0.124 0.000 1.322 489 W CB 0.453 29.964 29.460 0.084 0.000 1.251 489 W HN 0.437 nan 8.180 nan 0.000 0.439 490 P HA 0.046 nan 4.420 nan 0.000 0.275 490 P C -0.400 177.157 177.300 0.428 0.000 1.227 490 P CA 0.052 63.392 63.100 0.399 0.000 0.781 490 P CB 1.354 33.198 31.700 0.240 0.000 0.906 491 E N 2.179 122.486 120.200 0.179 0.000 2.373 491 E HA 0.019 4.370 4.350 0.001 0.000 0.267 491 E C -1.256 175.370 176.600 0.044 0.000 1.032 491 E CA -0.434 55.918 56.400 -0.081 0.000 0.889 491 E CB 0.282 29.896 29.700 -0.144 0.000 0.984 491 E HN 0.360 nan 8.360 nan 0.000 0.425 492 Y N 3.473 123.706 120.300 -0.111 0.000 2.328 492 Y HA 0.173 4.723 4.550 0.001 0.000 0.337 492 Y C 0.793 176.642 175.900 -0.084 0.000 1.008 492 Y CA 0.017 58.095 58.100 -0.038 0.000 1.129 492 Y CB 1.438 39.907 38.460 0.014 0.000 1.185 492 Y HN 0.647 nan 8.280 nan 0.000 0.476 493 T N -0.013 114.518 114.554 -0.038 0.000 3.026 493 T HA 0.325 4.675 4.350 0.001 0.000 0.245 493 T C 0.303 174.996 174.700 -0.011 0.000 1.004 493 T CA 0.476 62.571 62.100 -0.008 0.000 1.069 493 T CB -0.018 68.805 68.868 -0.076 0.000 1.005 493 T HN 0.465 nan 8.240 nan 0.000 0.472 494 S N -0.097 115.460 115.700 -0.237 0.000 2.567 494 S HA 0.456 4.926 4.470 0.001 0.000 0.270 494 S C 0.543 174.897 174.600 -0.409 0.000 1.152 494 S CA 0.084 58.181 58.200 -0.171 0.000 0.835 494 S CB 1.367 64.480 63.200 -0.146 0.000 1.115 494 S HN 0.444 nan 8.310 nan 0.000 0.459 495 S N 1.434 117.024 115.700 -0.184 0.000 2.561 495 S HA 0.072 4.543 4.470 0.001 0.000 0.225 495 S C 0.998 175.466 174.600 -0.220 0.000 0.977 495 S CA 0.903 58.979 58.200 -0.207 0.000 0.926 495 S CB -0.191 62.928 63.200 -0.134 0.000 0.769 495 S HN 0.522 nan 8.310 nan 0.000 0.533 496 S N 1.536 117.119 115.700 -0.195 0.000 2.540 496 S HA 0.134 4.604 4.470 0.001 0.000 0.218 496 S C 0.655 175.168 174.600 -0.145 0.000 0.977 496 S CA -0.582 57.527 58.200 -0.152 0.000 0.918 496 S CB -0.116 63.009 63.200 -0.125 0.000 0.806 496 S HN 0.857 nan 8.310 nan 0.000 0.496 497 Q N 2.258 121.945 119.800 -0.188 0.000 2.392 497 Q HA 0.297 4.637 4.340 0.001 0.000 0.262 497 Q C -0.185 175.736 176.000 -0.131 0.000 1.003 497 Q CA -0.261 55.444 55.803 -0.163 0.000 0.888 497 Q CB 0.363 28.974 28.738 -0.212 0.000 1.260 497 Q HN 0.237 nan 8.270 nan 0.000 0.435 498 S N 1.237 116.881 115.700 -0.093 0.000 2.584 498 S HA 0.688 5.158 4.470 0.001 0.000 0.273 498 S C 0.393 174.956 174.600 -0.062 0.000 1.311 498 S CA -0.026 58.133 58.200 -0.067 0.000 1.034 498 S CB 0.997 64.169 63.200 -0.047 0.000 0.939 498 S HN 1.443 nan 8.310 nan 0.000 0.513 499 G N 2.108 110.881 108.800 -0.044 0.000 2.719 499 G HA2 -0.163 3.797 3.960 0.001 0.000 0.686 499 G HA3 -0.163 3.797 3.960 0.001 0.000 0.686 499 G C -0.778 174.102 174.900 -0.033 0.000 1.201 499 G CA -0.934 44.150 45.100 -0.028 0.000 0.768 499 G HN 0.996 nan 8.290 nan 0.000 0.629 500 N N 0.897 119.596 118.700 -0.002 0.000 2.412 500 N HA 0.214 4.955 4.740 0.001 0.000 0.254 500 N C 1.030 176.546 175.510 0.011 0.000 1.232 500 N CA 0.648 53.705 53.050 0.013 0.000 0.880 500 N CB 0.353 38.863 38.487 0.038 0.000 1.076 500 N HN 0.739 nan 8.380 nan 0.000 0.458 501 N N 2.111 120.817 118.700 0.010 0.000 2.118 501 N HA 0.126 4.866 4.740 0.001 0.000 0.226 501 N C -0.971 174.689 175.510 0.249 0.000 1.305 501 N CA 0.026 53.099 53.050 0.038 0.000 0.890 501 N CB 0.609 38.916 38.487 -0.301 0.000 1.118 501 N HN 0.312 nan 8.380 nan 0.000 0.511 502 L N 0.951 122.279 121.223 0.175 0.000 2.362 502 L HA 0.519 4.859 4.340 0.001 0.000 0.275 502 L C -0.656 176.178 176.870 -0.059 0.000 0.998 502 L CA -1.056 53.884 54.840 0.167 0.000 0.820 502 L CB 2.072 44.228 42.059 0.161 0.000 1.270 502 L HN 0.015 nan 8.230 nan 0.000 0.415 503 M N 4.455 123.908 119.600 -0.244 0.000 2.185 503 M HA 0.450 4.931 4.480 0.001 0.000 0.357 503 M C -0.842 175.210 176.300 -0.413 0.000 1.260 503 M CA 0.738 55.663 55.300 -0.626 0.000 1.124 503 M CB 0.663 32.339 32.600 -1.541 0.000 1.600 503 M HN 0.450 nan 8.290 nan 0.000 0.467 504 M N 5.889 125.164 119.600 -0.542 0.000 2.530 504 M HA 0.570 5.050 4.480 0.001 0.000 0.307 504 M C -1.263 174.709 176.300 -0.547 0.000 1.161 504 M CA -0.571 54.371 55.300 -0.597 0.000 0.903 504 M CB 2.104 34.094 32.600 -1.017 0.000 1.711 504 M HN 0.580 nan 8.290 nan 0.000 0.451 505 I N 2.490 122.879 120.570 -0.302 0.000 2.498 505 I HA 0.420 4.591 4.170 0.001 0.000 0.290 505 I C -0.780 175.327 176.117 -0.017 0.000 1.032 505 I CA -0.768 60.426 61.300 -0.176 0.000 1.073 505 I CB 1.845 39.714 38.000 -0.218 0.000 1.251 505 I HN 0.741 nan 8.210 nan 0.000 0.426 506 N N 4.521 123.259 118.700 0.063 0.000 2.966 506 N HA 0.508 5.249 4.740 0.001 0.000 0.314 506 N C 0.534 176.031 175.510 -0.022 0.000 1.397 506 N CA -0.624 52.474 53.050 0.080 0.000 0.776 506 N CB 0.871 39.458 38.487 0.166 0.000 1.576 506 N HN 0.491 nan 8.380 nan 0.000 0.592 507 A N -0.545 122.259 122.820 -0.027 0.000 1.978 507 A HA -0.058 4.262 4.320 0.001 0.000 0.220 507 A C 1.592 179.135 177.584 -0.067 0.000 1.170 507 A CA 1.277 53.277 52.037 -0.062 0.000 0.636 507 A CB -0.707 18.273 19.000 -0.033 0.000 0.810 507 A HN 0.499 nan 8.150 nan 0.000 0.448 508 L N -2.523 118.674 121.223 -0.044 0.000 2.307 508 L HA 0.293 4.633 4.340 0.001 0.000 0.211 508 L C 1.432 178.273 176.870 -0.048 0.000 1.099 508 L CA 1.446 56.260 54.840 -0.044 0.000 0.816 508 L CB -1.687 40.349 42.059 -0.037 0.000 0.952 508 L HN 0.561 nan 8.230 nan 0.000 0.455 509 G N -1.230 107.548 108.800 -0.038 0.000 2.512 509 G HA2 0.295 4.255 3.960 0.001 0.000 0.181 509 G HA3 0.295 4.255 3.960 0.001 0.000 0.181 509 G C -1.471 173.415 174.900 -0.024 0.000 1.173 509 G CA -0.698 44.372 45.100 -0.051 0.000 0.988 509 G HN -0.049 nan 8.290 nan 0.000 0.485 510 L N 0.332 121.540 121.223 -0.024 0.000 2.313 510 L HA 0.930 5.270 4.340 0.001 0.000 0.268 510 L C -0.240 176.692 176.870 0.103 0.000 1.010 510 L CA -1.145 53.661 54.840 -0.058 0.000 0.814 510 L CB 1.933 43.896 42.059 -0.160 0.000 1.304 510 L HN 0.944 nan 8.230 nan 0.000 0.441 511 Y N -1.539 118.690 120.300 -0.118 0.000 2.774 511 Y HA 0.602 5.152 4.550 0.001 0.000 0.346 511 Y C -0.956 174.893 175.900 -0.085 0.000 1.222 511 Y CA -1.308 56.743 58.100 -0.080 0.000 1.088 511 Y CB 0.813 39.239 38.460 -0.056 0.000 1.354 511 Y HN 0.583 nan 8.280 nan 0.000 0.455 512 T N -0.532 114.017 114.554 -0.008 0.000 2.918 512 T HA 0.937 5.288 4.350 0.001 0.000 0.286 512 T C -0.068 174.640 174.700 0.014 0.000 1.026 512 T CA -0.151 61.895 62.100 -0.090 0.000 1.031 512 T CB 1.655 70.513 68.868 -0.017 0.000 1.046 512 T HN 1.568 nan 8.240 nan 0.000 0.479 513 G N 0.712 109.503 108.800 -0.016 0.000 2.827 513 G HA2 0.650 4.610 3.960 0.001 0.000 0.296 513 G HA3 0.650 4.610 3.960 0.001 0.000 0.296 513 G C -1.592 173.353 174.900 0.075 0.000 1.362 513 G CA -1.139 44.002 45.100 0.068 0.000 0.809 513 G HN 0.776 nan 8.290 nan 0.000 0.522 514 K N -0.115 120.347 120.400 0.104 0.000 2.156 514 K HA 0.348 4.668 4.320 0.001 0.000 0.254 514 K C -1.316 175.371 176.600 0.145 0.000 0.950 514 K CA -0.643 55.691 56.287 0.078 0.000 0.849 514 K CB 2.369 34.894 32.500 0.042 0.000 1.100 514 K HN 0.399 nan 8.250 nan 0.000 0.434 515 D N 2.269 122.705 120.400 0.060 0.000 2.973 515 D HA 0.042 4.682 4.640 0.001 0.000 0.263 515 D C -0.198 175.919 176.300 -0.304 0.000 1.266 515 D CA -0.246 53.727 54.000 -0.045 0.000 0.975 515 D CB -0.201 40.686 40.800 0.147 0.000 1.032 515 D HN 0.479 nan 8.370 nan 0.000 0.510 516 N N 1.108 119.657 118.700 -0.252 0.000 2.241 516 N HA 0.077 4.818 4.740 0.001 0.000 0.238 516 N C -0.464 174.934 175.510 -0.188 0.000 1.244 516 N CA -0.596 52.317 53.050 -0.229 0.000 0.880 516 N CB -0.852 37.580 38.487 -0.092 0.000 1.179 516 N HN 0.121 nan 8.380 nan 0.000 0.513 517 F N 0.151 120.078 119.950 -0.038 0.000 2.371 517 F HA 0.562 5.089 4.527 0.000 0.000 0.329 517 F C 1.123 176.890 175.800 -0.056 0.000 1.107 517 F CA -1.223 56.739 58.000 -0.063 0.000 1.137 517 F CB 0.640 39.580 39.000 -0.099 0.000 1.214 517 F HN -0.122 nan 8.300 nan 0.000 0.536 518 R N -0.215 120.338 120.500 0.089 0.000 3.251 518 R HA -0.195 4.145 4.340 0.001 0.000 0.249 518 R C 0.996 177.301 176.300 0.008 0.000 0.949 518 R CA 0.673 56.785 56.100 0.020 0.000 0.645 518 R CB -2.267 28.073 30.300 0.066 0.000 1.065 518 R HN 1.019 nan 8.270 nan 0.000 0.452 519 T N -3.333 111.208 114.554 -0.022 0.000 2.833 519 T HA -0.083 4.268 4.350 0.001 0.000 0.269 519 T C 1.991 176.732 174.700 0.069 0.000 1.054 519 T CA 0.936 63.038 62.100 0.004 0.000 1.135 519 T CB 0.027 68.872 68.868 -0.039 0.000 0.869 519 T HN 0.506 nan 8.240 nan 0.000 0.466 520 A N 1.859 124.678 122.820 -0.001 0.000 1.898 520 A HA 0.274 4.594 4.320 0.001 0.000 0.216 520 A C 2.715 180.280 177.584 -0.033 0.000 1.181 520 A CA 1.541 53.565 52.037 -0.022 0.000 0.620 520 A CB -1.547 17.408 19.000 -0.076 0.000 0.819 520 A HN 0.593 nan 8.150 nan 0.000 0.442 521 G N -1.793 106.943 108.800 -0.107 0.000 2.402 521 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 521 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 521 G C 1.537 176.511 174.900 0.122 0.000 1.162 521 G CA 1.176 46.255 45.100 -0.036 0.000 0.777 521 G HN 0.586 nan 8.290 nan 0.000 0.539 522 Y N 1.674 122.022 120.300 0.080 0.000 2.165 522 Y HA -0.173 4.377 4.550 0.001 0.000 0.286 522 Y C 2.343 178.341 175.900 0.163 0.000 1.155 522 Y CA 2.249 60.480 58.100 0.218 0.000 1.164 522 Y CB 0.076 38.683 38.460 0.246 0.000 0.978 522 Y HN 0.202 nan 8.280 nan 0.000 0.513 523 D N -0.273 120.271 120.400 0.239 0.000 2.234 523 D HA -0.050 4.590 4.640 0.001 0.000 0.205 523 D C 2.228 178.510 176.300 -0.031 0.000 0.962 523 D CA 1.022 55.093 54.000 0.118 0.000 0.855 523 D CB -0.242 40.663 40.800 0.175 0.000 0.951 523 D HN 0.494 nan 8.370 nan 0.000 0.500 524 A N 0.867 123.645 122.820 -0.070 0.000 1.933 524 A HA -0.150 4.170 4.320 0.001 0.000 0.218 524 A C 2.075 179.462 177.584 -0.328 0.000 1.175 524 A CA 1.049 53.011 52.037 -0.125 0.000 0.628 524 A CB -0.328 18.619 19.000 -0.088 0.000 0.814 524 A HN 0.115 nan 8.150 nan 0.000 0.444 525 L N -2.338 118.521 121.223 -0.607 0.000 2.168 525 L HA 0.179 4.519 4.340 0.001 0.000 0.203 525 L C 1.409 177.685 176.870 -0.990 0.000 1.078 525 L CA 1.516 55.667 54.840 -1.148 0.000 0.780 525 L CB -0.923 40.168 42.059 -1.614 0.000 0.939 525 L HN 0.419 nan 8.230 nan 0.000 0.451 526 F N -1.847 117.944 119.950 -0.264 0.000 2.664 526 F HA 0.219 4.747 4.527 0.000 0.000 0.303 526 F C 2.246 177.995 175.800 -0.085 0.000 1.092 526 F CA -0.117 57.738 58.000 -0.242 0.000 1.305 526 F CB -0.934 37.846 39.000 -0.366 0.000 1.054 526 F HN -0.126 nan 8.300 nan 0.000 0.565 527 S N -0.171 115.551 115.700 0.035 0.000 2.382 527 S HA -0.166 4.304 4.470 0.001 0.000 0.228 527 S C 1.023 175.645 174.600 0.038 0.000 1.027 527 S CA 1.133 59.373 58.200 0.066 0.000 0.991 527 S CB -0.251 62.972 63.200 0.038 0.000 0.823 527 S HN 0.435 nan 8.310 nan 0.000 0.469 528 N N 0.008 118.694 118.700 -0.023 0.000 2.675 528 N HA 0.193 4.933 4.740 0.001 0.000 0.254 528 N C -2.858 172.530 175.510 -0.202 0.000 1.224 528 N CA -1.422 51.568 53.050 -0.101 0.000 0.777 528 N CB 1.405 39.819 38.487 -0.123 0.000 1.256 528 N HN -0.103 nan 8.380 nan 0.000 0.531 529 P HA -0.081 nan 4.420 nan 0.000 0.216 529 P C -1.680 175.065 177.300 -0.925 0.000 1.154 529 P CA 1.295 64.118 63.100 -0.460 0.000 0.865 529 P CB -0.408 30.924 31.700 -0.613 0.000 0.789 530 P HA -0.043 nan 4.420 nan 0.000 0.228 530 P C 1.261 178.038 177.300 -0.871 0.000 1.151 530 P CA 1.390 63.539 63.100 -1.585 0.000 0.770 530 P CB -0.512 30.621 31.700 -0.946 0.000 0.786 531 S N -1.657 113.675 115.700 -0.614 0.000 2.453 531 S HA 0.010 4.481 4.470 0.001 0.000 0.231 531 S C 0.768 174.909 174.600 -0.764 0.000 1.005 531 S CA 0.909 58.749 58.200 -0.600 0.000 0.949 531 S CB -0.615 62.172 63.200 -0.689 0.000 0.774 531 S HN 0.186 nan 8.310 nan 0.000 0.510 532 F N 0.398 120.160 119.950 -0.312 0.000 2.708 532 F HA 0.423 4.951 4.527 0.001 0.000 0.300 532 F C -0.108 175.797 175.800 0.174 0.000 1.118 532 F CA -0.847 56.980 58.000 -0.289 0.000 1.307 532 F CB 0.200 38.780 39.000 -0.700 0.000 0.986 532 F HN 0.002 nan 8.300 nan 0.000 0.522 533 F N 0.880 120.885 119.950 0.092 0.000 2.382 533 F HA 0.460 4.987 4.527 0.000 0.000 0.331 533 F C 0.700 176.627 175.800 0.212 0.000 1.121 533 F CA -1.770 56.296 58.000 0.110 0.000 1.183 533 F CB 0.691 39.689 39.000 -0.005 0.000 1.207 533 F HN -0.217 nan 8.300 nan 0.000 0.555 534 V N 0.000 120.078 119.914 0.273 0.000 2.409 534 V HA 0.000 4.120 4.120 0.001 0.000 0.244 534 V CA 0.000 62.386 62.300 0.144 0.000 1.235 534 V CB 0.000 31.857 31.823 0.057 0.000 1.184 534 V HN 0.000 nan 8.190 nan 0.000 0.556