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 3fzl_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAVGIDLGTT YSCVGVFQHG KVEIIANDQG NRTTPSYVAF TDTERLIGDA DATA SEQUENCE AKNQVAMNPT NTVFDAKRLI GRRFDDAVVQ SDMKHWPFMV VNDAGRPKVQ DATA SEQUENCE VEYKGETKSF YPEEVSSMVL TKMKEIAEAY LGKTVTNAVV TVPAYFNDSQ DATA SEQUENCE RQATKDAGTI AGLNVLRIIN EPTAAAIAYG LDKKVGAERN VLIFDLGGGT DATA SEQUENCE FDVSILTIED GIFEVKSTAG DTHLGGEDFD NRMVNHFIAE FKRKHKKDIS DATA SEQUENCE ENKRAVRRLR TACERAKRTL SSSTQASIEI DSLYEGIDFY TSITRARFEE DATA SEQUENCE LNADLFRGTL DPVEKALRDA KLDKSQIHDI VLVGGSTRIP KIQKLLQDFF DATA SEQUENCE NGKELNKSIN PDEAVAYGAA VQAAILS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.307 177.300 0.012 0.000 1.155 5 P CA 0.000 63.105 63.100 0.009 0.000 0.800 5 P CB 0.000 31.703 31.700 0.005 0.000 0.726 6 A N 1.191 124.020 122.820 0.016 0.000 2.393 6 A HA 0.775 5.196 4.320 0.169 0.000 0.306 6 A C -0.196 177.397 177.584 0.014 0.000 1.050 6 A CA -0.461 51.583 52.037 0.012 0.000 0.724 6 A CB 1.786 20.790 19.000 0.007 0.000 1.248 6 A HN 0.883 nan 8.150 nan 0.000 0.424 7 V N -0.103 119.816 119.914 0.009 0.000 2.975 7 V HA 0.978 5.200 4.120 0.169 0.000 0.318 7 V C 0.332 176.424 176.094 -0.003 0.000 1.077 7 V CA -0.152 62.151 62.300 0.005 0.000 1.000 7 V CB 1.612 33.438 31.823 0.006 0.000 1.066 7 V HN 1.413 nan 8.190 nan 0.000 0.452 8 G N 2.340 111.136 108.800 -0.007 0.000 2.422 8 G HA2 0.697 4.758 3.960 0.169 0.000 0.317 8 G HA3 0.697 4.758 3.960 0.169 0.000 0.317 8 G C -0.981 173.914 174.900 -0.009 0.000 1.210 8 G CA -0.672 44.422 45.100 -0.011 0.000 0.930 8 G HN 0.783 nan 8.290 nan 0.000 0.468 9 I N 1.933 122.498 120.570 -0.009 0.000 2.389 9 I HA 0.200 4.471 4.170 0.169 0.000 0.288 9 I C -0.864 175.248 176.117 -0.008 0.000 0.999 9 I CA -0.820 60.477 61.300 -0.005 0.000 1.129 9 I CB 2.275 40.274 38.000 -0.002 0.000 1.288 9 I HN 0.347 nan 8.210 nan 0.000 0.444 10 D N 7.752 128.152 120.400 -0.000 0.000 2.365 10 D HA 0.156 4.897 4.640 0.169 0.000 0.237 10 D C -0.644 175.660 176.300 0.007 0.000 1.190 10 D CA -0.097 53.901 54.000 -0.003 0.000 0.867 10 D CB 0.899 41.707 40.800 0.013 0.000 1.050 10 D HN 0.391 nan 8.370 nan 0.000 0.491 11 L N 4.645 125.865 121.223 -0.006 0.000 2.334 11 L HA 0.463 4.904 4.340 0.169 0.000 0.286 11 L C 0.695 177.570 176.870 0.009 0.000 1.108 11 L CA -0.396 54.449 54.840 0.008 0.000 0.875 11 L CB 0.288 42.349 42.059 0.004 0.000 1.246 11 L HN 0.456 nan 8.230 nan 0.000 0.439 12 G N 1.856 110.680 108.800 0.041 0.000 2.531 12 G HA2 0.304 4.365 3.960 0.169 0.000 0.313 12 G HA3 0.304 4.365 3.960 0.169 0.000 0.313 12 G C 0.633 175.578 174.900 0.075 0.000 1.238 12 G CA -0.164 44.971 45.100 0.058 0.000 0.994 12 G HN 0.525 nan 8.290 nan 0.000 0.493 13 T N -0.345 114.266 114.554 0.096 0.000 2.851 13 T HA -0.021 4.430 4.350 0.169 0.000 0.262 13 T C 2.397 177.165 174.700 0.113 0.000 1.043 13 T CA 1.856 64.020 62.100 0.108 0.000 1.140 13 T CB -0.130 68.818 68.868 0.134 0.000 0.872 13 T HN 0.420 nan 8.240 nan 0.000 0.446 14 T N -0.273 114.363 114.554 0.137 0.000 3.034 14 T HA 0.273 4.724 4.350 0.169 0.000 0.248 14 T C -0.280 174.319 174.700 -0.169 0.000 1.040 14 T CA 0.369 62.512 62.100 0.072 0.000 1.107 14 T CB 0.144 69.108 68.868 0.159 0.000 0.932 14 T HN 0.248 nan 8.240 nan 0.000 0.474 15 Y N 0.261 120.633 120.300 0.120 0.000 2.581 15 Y HA 0.630 5.278 4.550 0.164 0.000 0.345 15 Y C -0.185 175.748 175.900 0.056 0.000 1.036 15 Y CA -1.101 57.049 58.100 0.083 0.000 1.042 15 Y CB 2.092 40.587 38.460 0.058 0.000 1.289 15 Y HN -0.114 nan 8.280 nan 0.000 0.471 16 S N 0.428 116.249 115.700 0.203 0.000 2.634 16 S HA 0.738 5.309 4.470 0.169 0.000 0.296 16 S C -1.520 173.138 174.600 0.097 0.000 1.104 16 S CA -0.684 57.584 58.200 0.113 0.000 0.920 16 S CB 2.041 65.280 63.200 0.065 0.000 1.111 16 S HN 0.748 nan 8.310 nan 0.000 0.493 17 C N 1.625 120.957 119.300 0.054 0.000 2.985 17 C HA 0.861 5.423 4.460 0.169 0.000 0.314 17 C C -1.150 173.845 174.990 0.009 0.000 1.215 17 C CA -0.272 58.764 59.018 0.030 0.000 1.414 17 C CB 0.863 28.620 27.740 0.028 0.000 1.842 17 C HN 0.755 nan 8.230 nan 0.000 0.477 18 V N 4.443 124.350 119.914 -0.011 0.000 2.709 18 V HA 0.959 5.180 4.120 0.169 0.000 0.308 18 V C 0.075 176.140 176.094 -0.049 0.000 1.062 18 V CA 0.815 63.102 62.300 -0.022 0.000 0.901 18 V CB 1.765 33.578 31.823 -0.017 0.000 1.003 18 V HN 1.372 nan 8.190 nan 0.000 0.425 19 G N 3.475 112.248 108.800 -0.045 0.000 2.619 19 G HA2 0.692 4.753 3.960 0.169 0.000 0.296 19 G HA3 0.692 4.753 3.960 0.169 0.000 0.296 19 G C -1.818 173.051 174.900 -0.051 0.000 1.334 19 G CA -0.497 44.559 45.100 -0.073 0.000 0.934 19 G HN 1.153 nan 8.290 nan 0.000 0.476 20 V N 1.106 120.981 119.914 -0.064 0.000 2.789 20 V HA 0.725 4.946 4.120 0.169 0.000 0.311 20 V C -1.535 174.542 176.094 -0.027 0.000 1.073 20 V CA -1.098 61.192 62.300 -0.018 0.000 0.921 20 V CB 1.786 33.617 31.823 0.012 0.000 1.009 20 V HN 0.674 nan 8.190 nan 0.000 0.426 21 F N 6.870 126.744 119.950 -0.126 0.000 2.404 21 F HA 0.575 5.203 4.527 0.168 0.000 0.359 21 F C 0.269 175.984 175.800 -0.141 0.000 1.134 21 F CA 0.118 58.033 58.000 -0.141 0.000 1.160 21 F CB 0.639 39.568 39.000 -0.119 0.000 1.186 21 F HN 0.666 nan 8.300 nan 0.000 0.526 22 Q N 4.585 124.057 119.800 -0.547 0.000 2.331 22 Q HA 0.361 4.802 4.340 0.169 0.000 0.272 22 Q C -0.666 174.956 176.000 -0.631 0.000 1.062 22 Q CA -0.956 54.508 55.803 -0.564 0.000 0.806 22 Q CB 1.583 29.967 28.738 -0.590 0.000 1.312 22 Q HN 0.665 nan 8.270 nan 0.000 0.431 23 H N 1.184 120.132 119.070 -0.203 0.000 2.862 23 H HA -0.189 4.468 4.556 0.169 0.000 0.290 23 H C 0.824 176.022 175.328 -0.217 0.000 1.211 23 H CA 1.430 57.382 56.048 -0.159 0.000 1.140 23 H CB -1.864 27.827 29.762 -0.118 0.000 1.341 23 H HN 1.496 nan 8.280 nan 0.000 0.392 24 G N -0.240 108.400 108.800 -0.266 0.000 2.160 24 G HA2 -0.289 3.773 3.960 0.169 0.000 0.244 24 G HA3 -0.289 3.773 3.960 0.169 0.000 0.244 24 G C 0.068 174.734 174.900 -0.390 0.000 1.022 24 G CA 0.860 45.842 45.100 -0.197 0.000 0.741 24 G HN 0.824 nan 8.290 nan 0.000 0.508 25 K N -0.893 118.924 120.400 -0.971 0.000 2.572 25 K HA 0.535 4.956 4.320 0.169 0.000 0.263 25 K C -0.654 175.479 176.600 -0.779 0.000 0.932 25 K CA -0.489 55.468 56.287 -0.550 0.000 0.838 25 K CB 2.160 34.513 32.500 -0.245 0.000 1.366 25 K HN 0.749 nan 8.250 nan 0.000 0.425 26 V N 1.987 121.618 119.914 -0.471 0.000 2.686 26 V HA 0.497 4.718 4.120 0.169 0.000 0.295 26 V C -0.966 174.936 176.094 -0.321 0.000 1.057 26 V CA 0.074 62.116 62.300 -0.430 0.000 1.012 26 V CB 1.496 33.014 31.823 -0.508 0.000 1.006 26 V HN 0.897 nan 8.190 nan 0.000 0.477 27 E N 4.981 125.028 120.200 -0.255 0.000 2.185 27 E HA 0.430 4.881 4.350 0.169 0.000 0.261 27 E C -0.748 175.718 176.600 -0.223 0.000 0.879 27 E CA -0.539 55.734 56.400 -0.212 0.000 0.756 27 E CB 1.255 30.848 29.700 -0.178 0.000 1.152 27 E HN 0.642 nan 8.360 nan 0.000 0.416 28 I N 6.612 127.067 120.570 -0.191 0.000 2.270 28 I HA 0.135 4.407 4.170 0.169 0.000 0.300 28 I C 0.288 176.266 176.117 -0.233 0.000 1.186 28 I CA -0.213 60.992 61.300 -0.160 0.000 1.431 28 I CB -0.863 37.088 38.000 -0.082 0.000 1.485 28 I HN 0.608 nan 8.210 nan 0.000 0.650 29 I N 4.141 124.523 120.570 -0.313 0.000 2.996 29 I HA -0.138 4.133 4.170 0.169 0.000 0.310 29 I C 1.164 177.134 176.117 -0.246 0.000 1.225 29 I CA 0.322 61.360 61.300 -0.437 0.000 1.442 29 I CB 0.127 37.938 38.000 -0.315 0.000 1.334 29 I HN 0.547 nan 8.210 nan 0.000 0.550 30 A N 6.313 128.993 122.820 -0.232 0.000 2.302 30 A HA 0.426 4.847 4.320 0.169 0.000 0.285 30 A C 0.150 177.700 177.584 -0.057 0.000 1.105 30 A CA -0.739 51.233 52.037 -0.109 0.000 0.816 30 A CB 0.502 19.452 19.000 -0.083 0.000 1.067 30 A HN 0.847 nan 8.150 nan 0.000 0.489 31 N N 0.434 119.116 118.700 -0.029 0.000 2.364 31 N HA 0.005 4.846 4.740 0.169 0.000 0.264 31 N C 0.521 176.031 175.510 -0.000 0.000 1.263 31 N CA 0.008 53.052 53.050 -0.010 0.000 0.959 31 N CB 0.184 38.668 38.487 -0.005 0.000 1.204 31 N HN 0.681 nan 8.380 nan 0.000 0.550 32 D N -1.409 118.993 120.400 0.004 0.000 2.311 32 D HA -0.214 4.528 4.640 0.169 0.000 0.212 32 D C 0.426 176.726 176.300 0.001 0.000 0.972 32 D CA 1.159 55.162 54.000 0.006 0.000 0.887 32 D CB 0.009 40.811 40.800 0.002 0.000 0.915 32 D HN 0.561 nan 8.370 nan 0.000 0.497 33 Q N -0.587 119.211 119.800 -0.004 0.000 2.282 33 Q HA 0.191 4.633 4.340 0.169 0.000 0.206 33 Q C 1.193 177.189 176.000 -0.006 0.000 0.878 33 Q CA 0.607 56.406 55.803 -0.006 0.000 0.944 33 Q CB 1.325 30.057 28.738 -0.010 0.000 1.100 33 Q HN 0.568 nan 8.270 nan 0.000 0.509 34 G N 1.928 110.724 108.800 -0.007 0.000 2.157 34 G HA2 -0.182 3.880 3.960 0.169 0.000 0.239 34 G HA3 -0.182 3.880 3.960 0.169 0.000 0.239 34 G C -0.050 174.839 174.900 -0.019 0.000 0.982 34 G CA -0.211 44.882 45.100 -0.011 0.000 0.650 34 G HN 0.235 nan 8.290 nan 0.000 0.527 35 N N -0.057 118.633 118.700 -0.017 0.000 2.438 35 N HA 0.464 5.305 4.740 0.169 0.000 0.282 35 N C 1.104 176.598 175.510 -0.026 0.000 1.037 35 N CA -0.463 52.576 53.050 -0.019 0.000 0.942 35 N CB 1.191 39.676 38.487 -0.002 0.000 1.136 35 N HN 0.255 nan 8.380 nan 0.000 0.481 36 R N -0.422 120.054 120.500 -0.040 0.000 2.299 36 R HA 0.023 4.465 4.340 0.169 0.000 0.197 36 R C 0.589 176.872 176.300 -0.029 0.000 0.971 36 R CA 0.507 56.579 56.100 -0.048 0.000 1.030 36 R CB 0.062 30.328 30.300 -0.058 0.000 0.932 36 R HN 0.633 nan 8.270 nan 0.000 0.477 37 T N -2.783 111.761 114.554 -0.016 0.000 2.932 37 T HA 0.491 4.942 4.350 0.169 0.000 0.289 37 T C -0.156 174.618 174.700 0.123 0.000 1.039 37 T CA -0.735 61.392 62.100 0.044 0.000 1.024 37 T CB 2.534 71.388 68.868 -0.024 0.000 1.090 37 T HN -0.233 nan 8.240 nan 0.000 0.496 38 T N 3.736 118.400 114.554 0.182 0.000 2.890 38 T HA 0.490 4.941 4.350 0.169 0.000 0.295 38 T C -2.832 171.962 174.700 0.157 0.000 0.993 38 T CA -1.079 61.105 62.100 0.139 0.000 0.979 38 T CB 1.471 70.374 68.868 0.058 0.000 0.967 38 T HN 0.525 nan 8.240 nan 0.000 0.441 39 P HA 0.044 nan 4.420 nan 0.000 0.264 39 P C -0.186 177.134 177.300 0.033 0.000 1.179 39 P CA -0.072 62.913 63.100 -0.192 0.000 0.763 39 P CB 0.394 31.854 31.700 -0.399 0.000 0.806 40 S N 2.029 117.788 115.700 0.098 0.000 3.697 40 S HA 0.218 4.790 4.470 0.169 0.000 0.207 40 S C -0.339 174.303 174.600 0.070 0.000 1.459 40 S CA -0.017 58.223 58.200 0.067 0.000 1.122 40 S CB -1.116 62.099 63.200 0.025 0.000 1.311 40 S HN 0.318 nan 8.310 nan 0.000 0.487 41 Y N 0.118 120.343 120.300 -0.125 0.000 2.429 41 Y HA 0.612 5.262 4.550 0.167 0.000 0.342 41 Y C -0.073 175.719 175.900 -0.180 0.000 1.004 41 Y CA -1.204 56.819 58.100 -0.128 0.000 1.075 41 Y CB 1.676 40.048 38.460 -0.147 0.000 1.214 41 Y HN 0.007 nan 8.280 nan 0.000 0.455 42 V N 2.860 122.708 119.914 -0.110 0.000 2.577 42 V HA 0.722 4.943 4.120 0.169 0.000 0.294 42 V C -0.723 175.145 176.094 -0.377 0.000 1.052 42 V CA -0.907 61.214 62.300 -0.299 0.000 0.891 42 V CB 1.372 32.972 31.823 -0.371 0.000 1.017 42 V HN 0.867 nan 8.190 nan 0.000 0.436 43 A N 4.876 127.442 122.820 -0.424 0.000 2.340 43 A HA 0.986 5.408 4.320 0.169 0.000 0.331 43 A C -1.221 176.021 177.584 -0.570 0.000 1.140 43 A CA -0.365 51.492 52.037 -0.301 0.000 0.801 43 A CB 0.967 19.909 19.000 -0.097 0.000 1.234 43 A HN 0.611 nan 8.150 nan 0.000 0.469 44 F N 0.921 120.808 119.950 -0.104 0.000 2.449 44 F HA 0.559 5.186 4.527 0.167 0.000 0.342 44 F C 0.461 176.321 175.800 0.100 0.000 1.127 44 F CA -0.273 57.690 58.000 -0.063 0.000 0.975 44 F CB 2.492 41.421 39.000 -0.118 0.000 1.146 44 F HN 0.492 nan 8.300 nan 0.000 0.444 45 T N -0.550 114.186 114.554 0.302 0.000 3.103 45 T HA 0.309 4.760 4.350 0.169 0.000 0.352 45 T C -0.141 174.673 174.700 0.190 0.000 1.048 45 T CA -0.771 61.450 62.100 0.201 0.000 1.175 45 T CB 0.960 69.895 68.868 0.111 0.000 1.029 45 T HN 0.556 nan 8.240 nan 0.000 0.498 46 D N 1.468 121.974 120.400 0.176 0.000 2.550 46 D HA -0.255 4.486 4.640 0.169 0.000 0.169 46 D C 1.433 177.772 176.300 0.066 0.000 1.466 46 D CA 3.312 57.372 54.000 0.100 0.000 1.315 46 D CB -1.069 39.775 40.800 0.073 0.000 1.201 46 D HN 0.884 nan 8.370 nan 0.000 0.420 47 T N -4.643 109.966 114.554 0.091 0.000 3.220 47 T HA 0.195 4.646 4.350 0.169 0.000 0.262 47 T C 0.240 174.994 174.700 0.090 0.000 0.843 47 T CA 0.321 62.455 62.100 0.057 0.000 0.838 47 T CB 1.011 69.907 68.868 0.046 0.000 1.262 47 T HN 0.477 nan 8.240 nan 0.000 0.613 48 E N 0.325 120.629 120.200 0.173 0.000 2.423 48 E HA 0.567 5.019 4.350 0.169 0.000 0.280 48 E C -1.632 175.119 176.600 0.251 0.000 1.030 48 E CA -1.202 55.312 56.400 0.190 0.000 0.812 48 E CB 1.982 31.730 29.700 0.080 0.000 1.313 48 E HN 0.165 nan 8.360 nan 0.000 0.456 49 R N 1.657 122.222 120.500 0.108 0.000 2.445 49 R HA 0.515 4.957 4.340 0.169 0.000 0.308 49 R C -1.042 175.108 176.300 -0.249 0.000 0.961 49 R CA -0.631 55.321 56.100 -0.247 0.000 0.862 49 R CB 0.990 31.006 30.300 -0.473 0.000 1.144 49 R HN 0.532 nan 8.270 nan 0.000 0.447 50 L N 6.058 127.083 121.223 -0.329 0.000 2.341 50 L HA 0.566 5.007 4.340 0.169 0.000 0.278 50 L C -0.572 176.152 176.870 -0.245 0.000 1.005 50 L CA -0.778 53.933 54.840 -0.216 0.000 0.818 50 L CB 1.860 43.833 42.059 -0.143 0.000 1.259 50 L HN 0.526 nan 8.230 nan 0.000 0.418 51 I N 1.770 122.238 120.570 -0.170 0.000 2.608 51 I HA 0.782 5.054 4.170 0.169 0.000 0.295 51 I C 0.743 176.811 176.117 -0.083 0.000 1.049 51 I CA -0.346 60.869 61.300 -0.141 0.000 1.063 51 I CB 1.873 39.791 38.000 -0.136 0.000 1.248 51 I HN 0.809 nan 8.210 nan 0.000 0.424 52 G N 4.306 113.074 108.800 -0.053 0.000 2.520 52 G HA2 -0.235 3.826 3.960 0.169 0.000 0.248 52 G HA3 -0.235 3.826 3.960 0.169 0.000 0.248 52 G C 0.366 175.211 174.900 -0.092 0.000 1.161 52 G CA 0.314 45.385 45.100 -0.047 0.000 0.946 52 G HN 0.567 nan 8.290 nan 0.000 0.565 53 D N 1.003 121.354 120.400 -0.083 0.000 2.149 53 D HA 0.101 4.842 4.640 0.169 0.000 0.201 53 D C 2.844 179.082 176.300 -0.103 0.000 0.972 53 D CA 1.774 55.711 54.000 -0.104 0.000 0.835 53 D CB -0.543 40.222 40.800 -0.058 0.000 0.966 53 D HN 0.733 nan 8.370 nan 0.000 0.476 54 A N 1.514 124.289 122.820 -0.076 0.000 1.917 54 A HA -0.180 4.241 4.320 0.169 0.000 0.219 54 A C 2.334 179.872 177.584 -0.077 0.000 1.182 54 A CA 2.499 54.496 52.037 -0.068 0.000 0.633 54 A CB -0.630 18.334 19.000 -0.060 0.000 0.819 54 A HN 0.269 nan 8.150 nan 0.000 0.448 55 A N -0.758 122.011 122.820 -0.086 0.000 1.930 55 A HA -0.026 4.395 4.320 0.169 0.000 0.215 55 A C 2.045 179.588 177.584 -0.068 0.000 1.176 55 A CA 1.982 53.984 52.037 -0.059 0.000 0.632 55 A CB -0.347 18.632 19.000 -0.036 0.000 0.819 55 A HN 0.493 nan 8.150 nan 0.000 0.445 56 K N 0.490 120.750 120.400 -0.233 0.000 2.097 56 K HA -0.110 4.311 4.320 0.169 0.000 0.206 56 K C 1.444 177.890 176.600 -0.256 0.000 1.049 56 K CA 1.776 57.760 56.287 -0.505 0.000 0.933 56 K CB -0.151 31.932 32.500 -0.696 0.000 0.717 56 K HN 0.439 nan 8.250 nan 0.000 0.442 57 N N 0.402 119.008 118.700 -0.156 0.000 2.416 57 N HA -0.087 4.754 4.740 0.169 0.000 0.177 57 N C 0.495 175.973 175.510 -0.053 0.000 1.036 57 N CA 0.766 53.758 53.050 -0.096 0.000 0.901 57 N CB 0.252 38.695 38.487 -0.074 0.000 0.976 57 N HN 0.421 nan 8.380 nan 0.000 0.444 58 Q N -0.211 119.567 119.800 -0.037 0.000 2.201 58 Q HA 0.241 4.682 4.340 0.169 0.000 0.236 58 Q C 1.016 177.028 176.000 0.020 0.000 0.857 58 Q CA -0.044 55.757 55.803 -0.005 0.000 1.025 58 Q CB -0.060 28.680 28.738 0.003 0.000 1.124 58 Q HN -0.105 nan 8.270 nan 0.000 0.473 59 V N -0.137 119.784 119.914 0.012 0.000 2.809 59 V HA -0.054 4.168 4.120 0.169 0.000 0.256 59 V C 1.892 178.021 176.094 0.057 0.000 1.080 59 V CA 1.762 64.093 62.300 0.052 0.000 1.102 59 V CB -0.255 31.596 31.823 0.047 0.000 0.705 59 V HN 0.609 nan 8.190 nan 0.000 0.475 60 A N -0.708 122.133 122.820 0.034 0.000 1.970 60 A HA -0.082 4.339 4.320 0.169 0.000 0.216 60 A C 1.943 179.557 177.584 0.049 0.000 1.170 60 A CA 1.770 53.832 52.037 0.041 0.000 0.645 60 A CB -0.355 18.661 19.000 0.025 0.000 0.816 60 A HN 0.532 nan 8.150 nan 0.000 0.447 61 M N -1.111 118.516 119.600 0.045 0.000 2.541 61 M HA 0.174 4.755 4.480 0.169 0.000 0.252 61 M C 0.662 177.000 176.300 0.063 0.000 1.125 61 M CA 0.722 56.050 55.300 0.047 0.000 1.091 61 M CB 0.211 32.832 32.600 0.036 0.000 1.420 61 M HN 0.356 nan 8.290 nan 0.000 0.486 62 N N -0.799 117.948 118.700 0.078 0.000 2.581 62 N HA 0.169 5.011 4.740 0.169 0.000 0.274 62 N C -2.350 173.240 175.510 0.133 0.000 1.629 62 N CA -0.784 52.327 53.050 0.101 0.000 0.884 62 N CB 0.571 39.116 38.487 0.097 0.000 1.423 62 N HN -0.117 nan 8.380 nan 0.000 0.507 63 P HA -0.043 nan 4.420 nan 0.000 0.234 63 P C 0.976 178.432 177.300 0.260 0.000 1.167 63 P CA 0.967 64.183 63.100 0.192 0.000 0.763 63 P CB 0.435 32.234 31.700 0.166 0.000 0.835 64 T N -1.707 112.976 114.554 0.216 0.000 3.023 64 T HA 0.131 4.582 4.350 0.169 0.000 0.249 64 T C 1.235 176.079 174.700 0.241 0.000 1.050 64 T CA 0.404 62.638 62.100 0.224 0.000 1.088 64 T CB -0.339 68.622 68.868 0.154 0.000 0.946 64 T HN -0.042 nan 8.240 nan 0.000 0.480 65 N N 1.418 120.245 118.700 0.212 0.000 2.204 65 N HA 0.138 4.979 4.740 0.169 0.000 0.219 65 N C -0.641 175.011 175.510 0.236 0.000 1.151 65 N CA 0.075 53.256 53.050 0.219 0.000 0.867 65 N CB 1.147 39.770 38.487 0.226 0.000 1.043 65 N HN 0.303 nan 8.380 nan 0.000 0.516 66 T N 1.022 115.690 114.554 0.191 0.000 2.801 66 T HA 0.386 4.837 4.350 0.169 0.000 0.306 66 T C 0.425 175.153 174.700 0.047 0.000 1.020 66 T CA -0.455 61.720 62.100 0.125 0.000 0.948 66 T CB 1.807 70.767 68.868 0.155 0.000 0.962 66 T HN -0.246 nan 8.240 nan 0.000 0.465 67 V N 4.962 124.750 119.914 -0.211 0.000 2.644 67 V HA 0.825 5.047 4.120 0.169 0.000 0.295 67 V C -0.181 175.611 176.094 -0.503 0.000 1.053 67 V CA -0.746 61.115 62.300 -0.730 0.000 0.987 67 V CB 0.444 31.845 31.823 -0.702 0.000 1.006 67 V HN 0.922 nan 8.190 nan 0.000 0.472 68 F N -0.646 118.736 119.950 -0.946 0.000 3.052 68 F HA 0.581 5.207 4.527 0.165 0.000 0.323 68 F C -0.171 175.285 175.800 -0.572 0.000 1.178 68 F CA -1.200 56.317 58.000 -0.805 0.000 0.892 68 F CB 0.878 39.122 39.000 -1.260 0.000 1.416 68 F HN 0.412 nan 8.300 nan 0.000 0.488 69 D N 0.213 120.433 120.400 -0.301 0.000 2.792 69 D HA -0.211 4.530 4.640 0.169 0.000 0.231 69 D C 1.231 177.359 176.300 -0.287 0.000 1.160 69 D CA 1.089 54.971 54.000 -0.196 0.000 0.697 69 D CB -1.054 39.696 40.800 -0.084 0.000 1.070 69 D HN 0.908 nan 8.370 nan 0.000 0.426 70 A N -0.308 122.347 122.820 -0.275 0.000 2.168 70 A HA -0.149 4.273 4.320 0.169 0.000 0.215 70 A C 2.090 179.652 177.584 -0.036 0.000 1.152 70 A CA 1.471 53.389 52.037 -0.199 0.000 0.716 70 A CB -0.085 18.801 19.000 -0.190 0.000 0.794 70 A HN 0.285 nan 8.150 nan 0.000 0.465 71 K N -0.134 120.287 120.400 0.033 0.000 2.155 71 K HA -0.025 4.396 4.320 0.169 0.000 0.203 71 K C 1.937 178.658 176.600 0.203 0.000 1.052 71 K CA 0.637 57.015 56.287 0.151 0.000 0.948 71 K CB -0.119 32.482 32.500 0.168 0.000 0.728 71 K HN 0.405 nan 8.250 nan 0.000 0.448 72 R N 0.173 120.785 120.500 0.187 0.000 2.237 72 R HA -0.038 4.404 4.340 0.169 0.000 0.219 72 R C 1.659 178.082 176.300 0.204 0.000 1.080 72 R CA 0.746 56.995 56.100 0.249 0.000 0.995 72 R CB 0.061 30.598 30.300 0.395 0.000 0.875 72 R HN 0.243 nan 8.270 nan 0.000 0.462 73 L N -0.378 120.919 121.223 0.123 0.000 2.672 73 L HA 0.253 4.695 4.340 0.169 0.000 0.236 73 L C 1.032 177.916 176.870 0.024 0.000 1.092 73 L CA -0.298 54.596 54.840 0.090 0.000 0.887 73 L CB 0.444 42.549 42.059 0.076 0.000 1.168 73 L HN 0.064 nan 8.230 nan 0.000 0.502 74 I N 1.475 122.046 120.570 0.002 0.000 2.683 74 I HA 0.028 4.299 4.170 0.169 0.000 0.286 74 I C 1.456 177.491 176.117 -0.135 0.000 1.175 74 I CA 1.115 62.394 61.300 -0.035 0.000 1.429 74 I CB 0.810 38.818 38.000 0.013 0.000 1.371 74 I HN 0.439 nan 8.210 nan 0.000 0.569 75 G N 6.418 115.154 108.800 -0.106 0.000 2.228 75 G HA2 -0.319 3.742 3.960 0.169 0.000 0.270 75 G HA3 -0.319 3.742 3.960 0.169 0.000 0.270 75 G C 0.547 175.378 174.900 -0.115 0.000 0.976 75 G CA 0.215 45.233 45.100 -0.136 0.000 0.636 75 G HN 0.644 nan 8.290 nan 0.000 0.542 76 R N 0.055 120.503 120.500 -0.088 0.000 2.543 76 R HA 0.630 5.071 4.340 0.169 0.000 0.268 76 R C 0.748 177.046 176.300 -0.004 0.000 1.067 76 R CA -0.727 55.344 56.100 -0.049 0.000 1.142 76 R CB 0.564 30.843 30.300 -0.034 0.000 1.110 76 R HN 0.133 nan 8.270 nan 0.000 0.549 77 R N 0.570 121.078 120.500 0.012 0.000 2.553 77 R HA 0.117 4.558 4.340 0.169 0.000 0.263 77 R C 1.017 177.376 176.300 0.098 0.000 1.066 77 R CA -0.384 55.753 56.100 0.060 0.000 1.135 77 R CB 0.240 30.570 30.300 0.050 0.000 1.148 77 R HN 0.565 nan 8.270 nan 0.000 0.558 78 F N 1.115 121.075 119.950 0.016 0.000 2.206 78 F HA -0.087 4.545 4.527 0.174 0.000 0.298 78 F C 1.212 177.024 175.800 0.020 0.000 1.090 78 F CA 1.603 59.620 58.000 0.029 0.000 1.323 78 F CB 0.282 39.300 39.000 0.030 0.000 1.028 78 F HN 0.453 nan 8.300 nan 0.000 0.492 79 D N 0.009 120.483 120.400 0.124 0.000 2.340 79 D HA -0.089 4.653 4.640 0.169 0.000 0.220 79 D C 0.198 176.477 176.300 -0.035 0.000 1.039 79 D CA 0.229 54.250 54.000 0.034 0.000 0.866 79 D CB -0.506 40.355 40.800 0.101 0.000 0.913 79 D HN 0.313 nan 8.370 nan 0.000 0.523 80 D N 1.146 121.520 120.400 -0.044 0.000 2.533 80 D HA -0.054 4.687 4.640 0.169 0.000 0.236 80 D C 1.355 177.613 176.300 -0.071 0.000 1.137 80 D CA 0.022 53.995 54.000 -0.045 0.000 0.867 80 D CB 1.293 42.071 40.800 -0.036 0.000 1.170 80 D HN 0.014 nan 8.370 nan 0.000 0.474 81 A N 3.753 126.541 122.820 -0.053 0.000 1.971 81 A HA -0.213 4.208 4.320 0.169 0.000 0.222 81 A C 2.248 179.789 177.584 -0.071 0.000 1.182 81 A CA 2.000 54.001 52.037 -0.059 0.000 0.649 81 A CB -0.376 18.599 19.000 -0.041 0.000 0.818 81 A HN 0.542 nan 8.150 nan 0.000 0.458 82 V N -1.046 118.836 119.914 -0.053 0.000 2.535 82 V HA -0.126 4.096 4.120 0.169 0.000 0.246 82 V C 2.455 178.516 176.094 -0.055 0.000 1.045 82 V CA 1.432 63.711 62.300 -0.035 0.000 1.058 82 V CB -0.463 31.366 31.823 0.011 0.000 0.689 82 V HN 0.353 nan 8.190 nan 0.000 0.461 83 V N -0.250 119.623 119.914 -0.069 0.000 2.407 83 V HA -0.230 3.991 4.120 0.169 0.000 0.248 83 V C 2.625 178.579 176.094 -0.232 0.000 1.055 83 V CA 1.654 63.895 62.300 -0.099 0.000 1.049 83 V CB -0.603 31.131 31.823 -0.150 0.000 0.662 83 V HN 0.487 nan 8.190 nan 0.000 0.455 84 Q N -0.014 119.636 119.800 -0.250 0.000 1.990 84 Q HA -0.144 4.297 4.340 0.169 0.000 0.200 84 Q C 2.683 178.534 176.000 -0.249 0.000 0.980 84 Q CA 2.090 57.729 55.803 -0.273 0.000 0.832 84 Q CB -0.954 27.660 28.738 -0.206 0.000 0.897 84 Q HN 0.654 nan 8.270 nan 0.000 0.427 85 S N 0.944 116.524 115.700 -0.199 0.000 2.383 85 S HA -0.176 4.395 4.470 0.169 0.000 0.229 85 S C 1.382 175.812 174.600 -0.283 0.000 1.030 85 S CA 1.670 59.754 58.200 -0.192 0.000 1.002 85 S CB -0.080 63.045 63.200 -0.124 0.000 0.829 85 S HN 0.219 nan 8.310 nan 0.000 0.467 86 D N 0.654 120.814 120.400 -0.401 0.000 2.162 86 D HA 0.017 4.758 4.640 0.169 0.000 0.203 86 D C 1.912 177.477 176.300 -1.225 0.000 0.967 86 D CA 0.815 54.349 54.000 -0.776 0.000 0.840 86 D CB -0.458 39.834 40.800 -0.848 0.000 0.972 86 D HN 0.441 nan 8.370 nan 0.000 0.482 87 M N 0.760 119.855 119.600 -0.841 0.000 2.192 87 M HA -0.241 4.340 4.480 0.169 0.000 0.259 87 M C 1.965 177.976 176.300 -0.481 0.000 1.071 87 M CA 1.393 56.400 55.300 -0.489 0.000 1.082 87 M CB 0.060 32.508 32.600 -0.253 0.000 1.373 87 M HN -0.155 nan 8.290 nan 0.000 0.408 88 K N -0.919 119.123 120.400 -0.597 0.000 2.209 88 K HA -0.172 4.249 4.320 0.169 0.000 0.204 88 K C 0.595 176.710 176.600 -0.808 0.000 1.048 88 K CA 1.082 56.950 56.287 -0.699 0.000 0.940 88 K CB -0.016 31.979 32.500 -0.841 0.000 0.729 88 K HN 0.549 nan 8.250 nan 0.000 0.451 89 H N -1.688 117.123 119.070 -0.433 0.000 2.486 89 H HA 0.082 4.743 4.556 0.174 0.000 0.284 89 H C -0.715 174.474 175.328 -0.233 0.000 1.103 89 H CA -0.145 55.704 56.048 -0.332 0.000 1.089 89 H CB 0.175 29.722 29.762 -0.357 0.000 1.603 89 H HN 0.114 nan 8.280 nan 0.000 0.557 90 W N 2.892 124.022 121.300 -0.284 0.000 2.424 90 W HA 0.274 5.035 4.660 0.169 0.000 0.318 90 W C -1.769 174.430 176.519 -0.533 0.000 1.016 90 W CA -3.016 53.965 57.345 -0.607 0.000 1.268 90 W CB 1.316 29.942 29.460 -1.390 0.000 1.297 90 W HN -0.026 nan 8.180 nan 0.000 0.428 91 P HA -0.234 nan 4.420 nan 0.000 0.218 91 P C 0.449 177.820 177.300 0.118 0.000 1.150 91 P CA 1.539 64.714 63.100 0.125 0.000 0.841 91 P CB -0.015 31.864 31.700 0.299 0.000 0.784 92 F N -1.719 118.335 119.950 0.173 0.000 2.368 92 F HA 0.583 5.210 4.527 0.167 0.000 0.315 92 F C 0.748 176.613 175.800 0.109 0.000 1.145 92 F CA -1.929 56.135 58.000 0.108 0.000 1.095 92 F CB -0.086 38.942 39.000 0.047 0.000 1.286 92 F HN -0.363 nan 8.300 nan 0.000 0.530 93 M N 2.250 122.030 119.600 0.300 0.000 2.144 93 M HA 0.507 5.088 4.480 0.169 0.000 0.356 93 M C -1.540 174.919 176.300 0.265 0.000 1.217 93 M CA -0.494 54.923 55.300 0.195 0.000 1.087 93 M CB 1.018 33.703 32.600 0.142 0.000 1.609 93 M HN 0.504 nan 8.290 nan 0.000 0.467 94 V N 5.835 125.894 119.914 0.242 0.000 2.398 94 V HA 0.573 4.794 4.120 0.169 0.000 0.286 94 V C -0.525 175.783 176.094 0.355 0.000 1.026 94 V CA -0.770 61.718 62.300 0.314 0.000 0.868 94 V CB 1.438 33.464 31.823 0.338 0.000 0.982 94 V HN 0.628 nan 8.190 nan 0.000 0.443 95 V N 3.573 123.672 119.914 0.310 0.000 2.588 95 V HA 0.422 4.643 4.120 0.169 0.000 0.304 95 V C -0.110 175.949 176.094 -0.058 0.000 1.042 95 V CA -0.803 61.564 62.300 0.112 0.000 0.877 95 V CB 2.171 34.017 31.823 0.039 0.000 0.996 95 V HN 0.871 nan 8.190 nan 0.000 0.425 96 N N 3.294 121.631 118.700 -0.605 0.000 2.402 96 N HA 0.100 4.941 4.740 0.169 0.000 0.252 96 N C -0.800 174.517 175.510 -0.320 0.000 1.118 96 N CA -0.103 52.445 53.050 -0.837 0.000 0.945 96 N CB 0.820 38.409 38.487 -1.496 0.000 1.147 96 N HN 0.798 nan 8.380 nan 0.000 0.495 97 D N 2.955 123.281 120.400 -0.123 0.000 2.443 97 D HA 0.373 5.114 4.640 0.169 0.000 0.221 97 D C 0.207 176.494 176.300 -0.022 0.000 1.097 97 D CA -0.350 53.626 54.000 -0.040 0.000 0.865 97 D CB 0.178 41.009 40.800 0.053 0.000 1.034 97 D HN 0.564 nan 8.370 nan 0.000 0.511 98 A N 3.243 126.029 122.820 -0.057 0.000 2.783 98 A HA 0.031 4.452 4.320 0.169 0.000 0.292 98 A C 1.655 179.229 177.584 -0.016 0.000 1.495 98 A CA 1.643 53.660 52.037 -0.034 0.000 0.787 98 A CB -1.931 17.063 19.000 -0.010 0.000 1.017 98 A HN 1.753 nan 8.150 nan 0.000 0.516 99 G N -2.222 106.566 108.800 -0.020 0.000 2.258 99 G HA2 -0.259 3.802 3.960 0.169 0.000 0.233 99 G HA3 -0.259 3.802 3.960 0.169 0.000 0.233 99 G C 0.252 175.220 174.900 0.113 0.000 1.006 99 G CA 0.603 45.733 45.100 0.051 0.000 0.620 99 G HN 1.132 nan 8.290 nan 0.000 0.511 100 R N 1.939 122.487 120.500 0.079 0.000 2.312 100 R HA 0.459 4.900 4.340 0.169 0.000 0.311 100 R C -2.301 174.112 176.300 0.188 0.000 1.004 100 R CA -1.616 54.545 56.100 0.102 0.000 0.902 100 R CB 1.607 31.912 30.300 0.007 0.000 1.073 100 R HN 0.206 nan 8.270 nan 0.000 0.457 101 P HA 0.158 nan 4.420 nan 0.000 0.274 101 P C -1.132 176.343 177.300 0.291 0.000 1.237 101 P CA -0.247 63.086 63.100 0.388 0.000 0.793 101 P CB 1.065 32.993 31.700 0.380 0.000 0.977 102 K N 0.141 120.697 120.400 0.259 0.000 2.523 102 K HA 0.391 4.812 4.320 0.169 0.000 0.257 102 K C -0.993 175.709 176.600 0.169 0.000 0.932 102 K CA -1.033 55.371 56.287 0.195 0.000 0.812 102 K CB 2.464 35.025 32.500 0.102 0.000 1.326 102 K HN 0.225 nan 8.250 nan 0.000 0.433 103 V N -0.048 119.953 119.914 0.145 0.000 2.432 103 V HA 0.393 4.614 4.120 0.169 0.000 0.275 103 V C -0.262 175.891 176.094 0.097 0.000 1.043 103 V CA -0.717 61.664 62.300 0.135 0.000 0.925 103 V CB 1.200 33.046 31.823 0.039 0.000 0.985 103 V HN 0.732 nan 8.190 nan 0.000 0.466 104 Q N 2.933 122.777 119.800 0.075 0.000 2.316 104 Q HA 0.735 5.176 4.340 0.169 0.000 0.264 104 Q C -0.929 175.073 176.000 0.003 0.000 0.987 104 Q CA -0.585 55.217 55.803 -0.001 0.000 0.852 104 Q CB 2.230 30.961 28.738 -0.011 0.000 1.287 104 Q HN 0.988 nan 8.270 nan 0.000 0.448 105 V N -0.110 119.763 119.914 -0.070 0.000 3.126 105 V HA 0.579 4.800 4.120 0.169 0.000 0.314 105 V C -0.686 175.391 176.094 -0.028 0.000 1.138 105 V CA -1.099 61.152 62.300 -0.081 0.000 1.034 105 V CB 2.070 33.695 31.823 -0.331 0.000 1.075 105 V HN 0.624 nan 8.190 nan 0.000 0.442 106 E N 1.604 121.834 120.200 0.050 0.000 2.200 106 E HA 0.431 4.883 4.350 0.169 0.000 0.283 106 E C -1.747 174.990 176.600 0.229 0.000 1.015 106 E CA -0.066 56.397 56.400 0.106 0.000 0.819 106 E CB 1.504 31.268 29.700 0.107 0.000 1.081 106 E HN 0.761 nan 8.360 nan 0.000 0.397 107 Y N 2.695 123.034 120.300 0.066 0.000 2.287 107 Y HA 0.142 4.794 4.550 0.170 0.000 0.325 107 Y C -0.334 175.634 175.900 0.113 0.000 1.139 107 Y CA -1.260 56.936 58.100 0.160 0.000 1.167 107 Y CB 0.309 38.901 38.460 0.221 0.000 1.158 107 Y HN 0.590 nan 8.280 nan 0.000 0.434 108 K N 4.435 124.864 120.400 0.048 0.000 3.117 108 K HA -0.207 4.214 4.320 0.169 0.000 0.269 108 K C 0.950 177.527 176.600 -0.037 0.000 1.098 108 K CA 1.046 57.289 56.287 -0.072 0.000 0.785 108 K CB -1.520 30.828 32.500 -0.253 0.000 1.242 108 K HN 1.495 nan 8.250 nan 0.000 0.491 109 G N 0.094 108.904 108.800 0.016 0.000 2.234 109 G HA2 -0.353 3.708 3.960 0.169 0.000 0.260 109 G HA3 -0.353 3.708 3.960 0.169 0.000 0.260 109 G C -0.230 174.671 174.900 0.001 0.000 0.987 109 G CA 0.818 45.925 45.100 0.011 0.000 0.625 109 G HN 0.606 nan 8.290 nan 0.000 0.532 110 E N 0.571 120.765 120.200 -0.011 0.000 2.151 110 E HA 0.524 4.975 4.350 0.169 0.000 0.275 110 E C -0.293 176.306 176.600 -0.001 0.000 0.936 110 E CA -0.356 56.032 56.400 -0.021 0.000 0.777 110 E CB 1.720 31.390 29.700 -0.050 0.000 1.108 110 E HN 0.141 nan 8.360 nan 0.000 0.401 111 T N 3.452 117.997 114.554 -0.015 0.000 2.752 111 T HA 0.092 4.544 4.350 0.169 0.000 0.295 111 T C -0.410 174.242 174.700 -0.080 0.000 0.923 111 T CA -0.431 61.653 62.100 -0.027 0.000 1.112 111 T CB 0.060 68.912 68.868 -0.027 0.000 0.884 111 T HN 0.309 nan 8.240 nan 0.000 0.525 112 K N 3.565 123.898 120.400 -0.112 0.000 2.208 112 K HA 0.550 4.971 4.320 0.169 0.000 0.247 112 K C -0.198 176.125 176.600 -0.462 0.000 0.953 112 K CA -0.785 55.327 56.287 -0.292 0.000 0.837 112 K CB 1.986 34.315 32.500 -0.285 0.000 1.131 112 K HN 0.746 nan 8.250 nan 0.000 0.431 113 S N 0.744 116.052 115.700 -0.654 0.000 2.532 113 S HA 0.761 5.332 4.470 0.169 0.000 0.301 113 S C -0.752 173.330 174.600 -0.864 0.000 1.083 113 S CA -0.790 57.082 58.200 -0.547 0.000 1.025 113 S CB 0.623 63.633 63.200 -0.318 0.000 1.056 113 S HN 0.417 nan 8.310 nan 0.000 0.494 114 F N 0.978 120.791 119.950 -0.227 0.000 2.562 114 F HA 0.396 5.024 4.527 0.169 0.000 0.319 114 F C -0.424 175.312 175.800 -0.106 0.000 1.154 114 F CA -1.022 56.852 58.000 -0.210 0.000 0.931 114 F CB 1.316 40.225 39.000 -0.152 0.000 1.198 114 F HN 0.639 nan 8.300 nan 0.000 0.444 115 Y N 3.383 123.776 120.300 0.155 0.000 2.578 115 Y HA 0.045 4.696 4.550 0.168 0.000 0.339 115 Y C -1.413 174.541 175.900 0.091 0.000 1.231 115 Y CA -1.541 56.619 58.100 0.099 0.000 1.461 115 Y CB 0.216 38.719 38.460 0.071 0.000 1.323 115 Y HN 0.434 nan 8.280 nan 0.000 0.590 116 P HA -0.230 nan 4.420 nan 0.000 0.216 116 P C 1.128 178.471 177.300 0.073 0.000 1.150 116 P CA 1.743 64.896 63.100 0.089 0.000 0.837 116 P CB 0.176 31.908 31.700 0.055 0.000 0.786 117 E N 0.483 120.744 120.200 0.101 0.000 2.204 117 E HA -0.194 4.257 4.350 0.169 0.000 0.194 117 E C 1.630 178.289 176.600 0.098 0.000 0.989 117 E CA 1.203 57.651 56.400 0.079 0.000 0.824 117 E CB -0.949 28.788 29.700 0.061 0.000 0.756 117 E HN 0.360 nan 8.360 nan 0.000 0.477 118 E N 0.740 121.038 120.200 0.164 0.000 2.047 118 E HA -0.085 4.366 4.350 0.169 0.000 0.191 118 E C 2.203 178.828 176.600 0.042 0.000 0.987 118 E CA 1.310 57.806 56.400 0.161 0.000 0.799 118 E CB 0.112 29.990 29.700 0.297 0.000 0.752 118 E HN 0.080 nan 8.360 nan 0.000 0.449 119 V N 0.750 120.662 119.914 -0.003 0.000 2.626 119 V HA -0.174 4.048 4.120 0.169 0.000 0.252 119 V C 1.931 177.972 176.094 -0.088 0.000 1.067 119 V CA 1.551 63.783 62.300 -0.114 0.000 1.081 119 V CB -0.072 31.662 31.823 -0.148 0.000 0.686 119 V HN 0.168 nan 8.190 nan 0.000 0.468 120 S N 0.089 115.769 115.700 -0.034 0.000 2.501 120 S HA -0.070 4.501 4.470 0.169 0.000 0.220 120 S C 2.158 176.750 174.600 -0.013 0.000 0.997 120 S CA 0.980 59.166 58.200 -0.023 0.000 0.919 120 S CB 0.005 63.209 63.200 0.005 0.000 0.778 120 S HN 0.808 nan 8.310 nan 0.000 0.523 121 S N 1.865 117.563 115.700 -0.003 0.000 2.406 121 S HA 0.018 4.589 4.470 0.169 0.000 0.228 121 S C 1.825 176.413 174.600 -0.020 0.000 1.020 121 S CA 0.601 58.804 58.200 0.004 0.000 0.965 121 S CB -0.458 62.759 63.200 0.030 0.000 0.798 121 S HN 0.380 nan 8.310 nan 0.000 0.488 122 M N 1.218 120.786 119.600 -0.053 0.000 2.086 122 M HA -0.045 4.536 4.480 0.169 0.000 0.261 122 M C 2.294 178.549 176.300 -0.076 0.000 1.067 122 M CA 1.451 56.698 55.300 -0.087 0.000 1.116 122 M CB -0.752 31.750 32.600 -0.163 0.000 1.348 122 M HN 0.220 nan 8.290 nan 0.000 0.407 123 V N 0.892 120.764 119.914 -0.069 0.000 2.287 123 V HA -0.272 3.949 4.120 0.169 0.000 0.248 123 V C 2.312 178.392 176.094 -0.023 0.000 1.053 123 V CA 1.782 64.055 62.300 -0.043 0.000 1.027 123 V CB -0.767 31.036 31.823 -0.033 0.000 0.646 123 V HN 0.458 nan 8.190 nan 0.000 0.447 124 L N -0.509 120.705 121.223 -0.017 0.000 2.046 124 L HA -0.175 4.266 4.340 0.169 0.000 0.208 124 L C 2.668 179.534 176.870 -0.007 0.000 1.077 124 L CA 1.933 56.770 54.840 -0.006 0.000 0.747 124 L CB -1.042 41.018 42.059 0.002 0.000 0.896 124 L HN 0.342 nan 8.230 nan 0.000 0.432 125 T N -0.404 114.143 114.554 -0.012 0.000 2.635 125 T HA -0.292 4.160 4.350 0.169 0.000 0.267 125 T C 1.911 176.604 174.700 -0.013 0.000 1.040 125 T CA 1.975 64.069 62.100 -0.011 0.000 1.156 125 T CB -0.180 68.678 68.868 -0.016 0.000 0.863 125 T HN 0.127 nan 8.240 nan 0.000 0.430 126 K N 0.632 121.018 120.400 -0.024 0.000 2.074 126 K HA -0.075 4.347 4.320 0.169 0.000 0.209 126 K C 2.142 178.737 176.600 -0.009 0.000 1.048 126 K CA 1.409 57.683 56.287 -0.022 0.000 0.926 126 K CB -0.301 32.179 32.500 -0.034 0.000 0.713 126 K HN 0.138 nan 8.250 nan 0.000 0.444 127 M N 0.887 120.483 119.600 -0.005 0.000 2.175 127 M HA -0.079 4.502 4.480 0.169 0.000 0.264 127 M C 2.062 178.365 176.300 0.004 0.000 1.063 127 M CA 1.585 56.885 55.300 0.001 0.000 1.119 127 M CB -0.949 31.653 32.600 0.003 0.000 1.377 127 M HN 0.222 nan 8.290 nan 0.000 0.415 128 K N 0.664 121.067 120.400 0.004 0.000 2.044 128 K HA -0.210 4.212 4.320 0.169 0.000 0.210 128 K C 1.808 178.416 176.600 0.014 0.000 1.049 128 K CA 1.824 58.117 56.287 0.009 0.000 0.927 128 K CB 0.001 32.505 32.500 0.007 0.000 0.713 128 K HN 0.385 nan 8.250 nan 0.000 0.443 129 E N 0.612 120.818 120.200 0.009 0.000 2.038 129 E HA -0.209 4.242 4.350 0.169 0.000 0.195 129 E C 2.136 178.749 176.600 0.021 0.000 1.000 129 E CA 1.652 58.059 56.400 0.012 0.000 0.803 129 E CB -0.208 29.494 29.700 0.004 0.000 0.750 129 E HN 0.328 nan 8.360 nan 0.000 0.448 130 I N 1.194 121.774 120.570 0.017 0.000 2.143 130 I HA -0.387 3.884 4.170 0.169 0.000 0.245 130 I C 2.539 178.686 176.117 0.051 0.000 1.068 130 I CA 1.424 62.738 61.300 0.023 0.000 1.326 130 I CB -0.388 37.615 38.000 0.006 0.000 1.028 130 I HN 0.151 nan 8.210 nan 0.000 0.412 131 A N 0.125 122.974 122.820 0.049 0.000 1.855 131 A HA -0.216 4.205 4.320 0.169 0.000 0.215 131 A C 2.208 179.855 177.584 0.105 0.000 1.191 131 A CA 1.669 53.758 52.037 0.086 0.000 0.613 131 A CB -0.657 18.375 19.000 0.053 0.000 0.829 131 A HN 0.453 nan 8.150 nan 0.000 0.442 132 E N -0.165 120.070 120.200 0.057 0.000 2.085 132 E HA -0.186 4.265 4.350 0.169 0.000 0.194 132 E C 2.327 178.949 176.600 0.036 0.000 0.994 132 E CA 0.984 57.407 56.400 0.037 0.000 0.801 132 E CB -0.342 29.371 29.700 0.022 0.000 0.743 132 E HN 0.613 nan 8.360 nan 0.000 0.453 133 A N 1.101 123.951 122.820 0.049 0.000 1.873 133 A HA -0.252 4.169 4.320 0.169 0.000 0.218 133 A C 2.081 179.713 177.584 0.079 0.000 1.193 133 A CA 1.764 53.831 52.037 0.051 0.000 0.629 133 A CB -0.906 18.125 19.000 0.052 0.000 0.826 133 A HN 0.418 nan 8.150 nan 0.000 0.447 134 Y N 0.322 120.614 120.300 -0.014 0.000 2.114 134 Y HA -0.115 4.537 4.550 0.170 0.000 0.284 134 Y C 1.920 177.811 175.900 -0.016 0.000 1.143 134 Y CA 2.009 60.100 58.100 -0.016 0.000 1.135 134 Y CB -0.351 38.096 38.460 -0.022 0.000 0.980 134 Y HN 0.185 nan 8.280 nan 0.000 0.499 135 L N -0.452 120.710 121.223 -0.103 0.000 2.395 135 L HA 0.118 4.560 4.340 0.169 0.000 0.218 135 L C 1.717 178.496 176.870 -0.152 0.000 1.130 135 L CA 0.718 55.433 54.840 -0.208 0.000 0.826 135 L CB -0.841 41.195 42.059 -0.037 0.000 0.941 135 L HN 0.526 nan 8.230 nan 0.000 0.451 136 G N 1.209 109.954 108.800 -0.092 0.000 2.249 136 G HA2 -0.297 3.764 3.960 0.169 0.000 0.273 136 G HA3 -0.297 3.764 3.960 0.169 0.000 0.273 136 G C 0.102 174.976 174.900 -0.043 0.000 1.036 136 G CA 0.574 45.636 45.100 -0.063 0.000 0.824 136 G HN 0.413 nan 8.290 nan 0.000 0.504 137 K N -0.991 119.390 120.400 -0.031 0.000 2.466 137 K HA 0.592 5.013 4.320 0.169 0.000 0.260 137 K C -0.021 176.576 176.600 -0.005 0.000 1.011 137 K CA -0.767 55.509 56.287 -0.018 0.000 0.871 137 K CB 1.262 33.751 32.500 -0.019 0.000 1.404 137 K HN 0.045 nan 8.250 nan 0.000 0.450 138 T N 1.112 115.665 114.554 -0.002 0.000 2.901 138 T HA 0.205 4.656 4.350 0.169 0.000 0.301 138 T C -0.267 174.437 174.700 0.006 0.000 1.012 138 T CA -0.470 61.632 62.100 0.004 0.000 1.135 138 T CB 0.565 69.436 68.868 0.004 0.000 0.936 138 T HN 0.121 nan 8.240 nan 0.000 0.539 139 V N 3.768 123.688 119.914 0.010 0.000 2.448 139 V HA 0.397 4.618 4.120 0.169 0.000 0.295 139 V C 0.615 176.715 176.094 0.010 0.000 1.025 139 V CA -0.414 61.893 62.300 0.012 0.000 0.859 139 V CB 1.683 33.516 31.823 0.017 0.000 0.988 139 V HN 1.131 nan 8.190 nan 0.000 0.431 140 T N 2.153 116.712 114.554 0.009 0.000 3.280 140 T HA 0.142 4.593 4.350 0.169 0.000 0.256 140 T C 0.633 175.338 174.700 0.007 0.000 0.995 140 T CA -0.289 61.816 62.100 0.008 0.000 1.144 140 T CB 0.059 68.932 68.868 0.008 0.000 1.140 140 T HN 0.486 nan 8.240 nan 0.000 0.423 141 N N 2.543 121.246 118.700 0.006 0.000 2.468 141 N HA 0.575 5.417 4.740 0.169 0.000 0.265 141 N C -0.595 174.917 175.510 0.003 0.000 1.199 141 N CA 0.070 53.123 53.050 0.004 0.000 0.928 141 N CB 0.725 39.214 38.487 0.003 0.000 1.059 141 N HN 0.599 nan 8.380 nan 0.000 0.467 142 A N 1.515 124.335 122.820 0.000 0.000 2.556 142 A HA 0.658 5.079 4.320 0.169 0.000 0.294 142 A C -0.870 176.709 177.584 -0.008 0.000 1.091 142 A CA -0.649 51.387 52.037 -0.002 0.000 0.704 142 A CB 1.272 20.271 19.000 -0.001 0.000 1.300 142 A HN 0.336 nan 8.150 nan 0.000 0.406 143 V N 1.018 120.924 119.914 -0.013 0.000 2.427 143 V HA 0.555 4.776 4.120 0.169 0.000 0.286 143 V C -0.505 175.576 176.094 -0.021 0.000 1.034 143 V CA -0.314 61.974 62.300 -0.021 0.000 0.893 143 V CB 1.477 33.282 31.823 -0.029 0.000 0.982 143 V HN 0.672 nan 8.190 nan 0.000 0.452 144 V N 3.820 123.720 119.914 -0.024 0.000 2.588 144 V HA 0.553 4.775 4.120 0.169 0.000 0.304 144 V C 0.197 176.266 176.094 -0.043 0.000 1.042 144 V CA -0.596 61.690 62.300 -0.024 0.000 0.877 144 V CB 2.339 34.155 31.823 -0.010 0.000 0.996 144 V HN 0.990 nan 8.190 nan 0.000 0.425 145 T N 1.705 116.224 114.554 -0.059 0.000 2.928 145 T HA 0.834 5.285 4.350 0.169 0.000 0.284 145 T C -0.332 174.282 174.700 -0.144 0.000 1.008 145 T CA -0.580 61.461 62.100 -0.099 0.000 1.057 145 T CB 1.758 70.565 68.868 -0.102 0.000 1.018 145 T HN 0.934 nan 8.240 nan 0.000 0.493 146 V N -1.861 117.920 119.914 -0.222 0.000 3.102 146 V HA 0.784 5.005 4.120 0.169 0.000 0.312 146 V C -3.141 172.605 176.094 -0.580 0.000 1.135 146 V CA -3.406 58.629 62.300 -0.442 0.000 1.022 146 V CB 1.376 32.982 31.823 -0.361 0.000 1.056 146 V HN 0.697 nan 8.190 nan 0.000 0.436 147 P HA 0.249 nan 4.420 nan 0.000 0.269 147 P C 0.768 177.630 177.300 -0.731 0.000 1.209 147 P CA 0.558 63.108 63.100 -0.916 0.000 0.776 147 P CB 0.887 31.696 31.700 -1.485 0.000 0.876 148 A N 3.102 125.662 122.820 -0.433 0.000 1.986 148 A HA -0.232 4.189 4.320 0.169 0.000 0.220 148 A C 1.583 179.112 177.584 -0.091 0.000 1.171 148 A CA 1.929 53.850 52.037 -0.193 0.000 0.640 148 A CB -1.759 17.202 19.000 -0.064 0.000 0.811 148 A HN 0.760 nan 8.150 nan 0.000 0.451 149 Y N -3.683 116.637 120.300 0.035 0.000 2.490 149 Y HA 0.469 5.131 4.550 0.186 0.000 0.281 149 Y C 0.543 176.589 175.900 0.243 0.000 1.174 149 Y CA -1.424 56.740 58.100 0.107 0.000 1.295 149 Y CB -1.045 37.466 38.460 0.085 0.000 1.062 149 Y HN 0.155 nan 8.280 nan 0.000 0.522 150 F N 3.808 123.635 119.950 -0.205 0.000 2.572 150 F HA -0.002 4.623 4.527 0.162 0.000 0.370 150 F C 1.048 176.843 175.800 -0.008 0.000 1.103 150 F CA -0.831 57.125 58.000 -0.073 0.000 1.286 150 F CB 0.447 39.355 39.000 -0.152 0.000 1.105 150 F HN 0.274 nan 8.300 nan 0.000 0.583 151 N N 1.399 120.160 118.700 0.103 0.000 2.381 151 N HA 0.007 4.849 4.740 0.169 0.000 0.289 151 N C 0.400 175.926 175.510 0.027 0.000 1.288 151 N CA -0.243 52.836 53.050 0.048 0.000 0.960 151 N CB 0.185 38.679 38.487 0.011 0.000 1.116 151 N HN 0.404 nan 8.380 nan 0.000 0.557 152 D N -0.865 119.542 120.400 0.011 0.000 2.097 152 D HA -0.171 4.571 4.640 0.169 0.000 0.197 152 D C 1.735 178.027 176.300 -0.014 0.000 0.984 152 D CA 1.568 55.571 54.000 0.005 0.000 0.826 152 D CB -0.706 40.096 40.800 0.003 0.000 0.973 152 D HN 0.584 nan 8.370 nan 0.000 0.460 153 S N 0.336 116.014 115.700 -0.036 0.000 2.370 153 S HA -0.237 4.335 4.470 0.169 0.000 0.226 153 S C 1.882 176.434 174.600 -0.080 0.000 1.033 153 S CA 1.506 59.673 58.200 -0.055 0.000 1.011 153 S CB -0.115 63.047 63.200 -0.063 0.000 0.852 153 S HN 0.236 nan 8.310 nan 0.000 0.457 154 Q N -0.008 119.710 119.800 -0.136 0.000 2.172 154 Q HA 0.068 4.509 4.340 0.169 0.000 0.200 154 Q C 2.578 178.563 176.000 -0.025 0.000 0.964 154 Q CA 0.953 56.615 55.803 -0.234 0.000 0.855 154 Q CB -0.089 28.230 28.738 -0.698 0.000 0.918 154 Q HN 0.548 nan 8.270 nan 0.000 0.444 155 R N 0.300 120.830 120.500 0.050 0.000 2.073 155 R HA -0.179 4.262 4.340 0.169 0.000 0.234 155 R C 2.282 178.607 176.300 0.042 0.000 1.134 155 R CA 1.408 57.561 56.100 0.088 0.000 0.952 155 R CB -0.237 30.104 30.300 0.069 0.000 0.850 155 R HN 0.138 nan 8.270 nan 0.000 0.433 156 Q N 0.896 120.702 119.800 0.011 0.000 2.050 156 Q HA -0.095 4.346 4.340 0.169 0.000 0.202 156 Q C 2.003 178.003 176.000 -0.001 0.000 0.980 156 Q CA 2.101 57.905 55.803 0.001 0.000 0.840 156 Q CB -0.352 28.379 28.738 -0.012 0.000 0.898 156 Q HN 0.357 nan 8.270 nan 0.000 0.424 157 A N -0.832 121.980 122.820 -0.014 0.000 1.940 157 A HA -0.211 4.211 4.320 0.169 0.000 0.219 157 A C 2.279 179.875 177.584 0.019 0.000 1.176 157 A CA 2.088 54.118 52.037 -0.012 0.000 0.631 157 A CB -1.056 17.922 19.000 -0.037 0.000 0.814 157 A HN 0.501 nan 8.150 nan 0.000 0.446 158 T N -0.428 114.153 114.554 0.045 0.000 2.668 158 T HA -0.144 4.308 4.350 0.169 0.000 0.262 158 T C 1.995 176.719 174.700 0.040 0.000 1.045 158 T CA 1.682 63.820 62.100 0.064 0.000 1.152 158 T CB -0.225 68.709 68.868 0.109 0.000 0.864 158 T HN 0.627 nan 8.240 nan 0.000 0.419 159 K N 0.935 121.354 120.400 0.033 0.000 2.044 159 K HA -0.215 4.206 4.320 0.169 0.000 0.210 159 K C 1.883 178.495 176.600 0.019 0.000 1.049 159 K CA 2.017 58.317 56.287 0.021 0.000 0.927 159 K CB -0.204 32.306 32.500 0.016 0.000 0.713 159 K HN 0.228 nan 8.250 nan 0.000 0.443 160 D N 0.383 120.794 120.400 0.018 0.000 2.092 160 D HA -0.190 4.551 4.640 0.169 0.000 0.193 160 D C 1.912 178.230 176.300 0.029 0.000 0.994 160 D CA 1.568 55.581 54.000 0.020 0.000 0.828 160 D CB -0.578 40.231 40.800 0.015 0.000 0.963 160 D HN 0.403 nan 8.370 nan 0.000 0.450 161 A N 0.898 123.737 122.820 0.033 0.000 2.009 161 A HA -0.171 4.250 4.320 0.169 0.000 0.222 161 A C 2.342 179.943 177.584 0.029 0.000 1.175 161 A CA 2.521 54.580 52.037 0.037 0.000 0.651 161 A CB -1.117 17.905 19.000 0.036 0.000 0.815 161 A HN 0.357 nan 8.150 nan 0.000 0.459 162 G N -1.856 106.958 108.800 0.024 0.000 2.408 162 G HA2 -0.026 4.035 3.960 0.169 0.000 0.213 162 G HA3 -0.026 4.035 3.960 0.169 0.000 0.213 162 G C 1.544 176.455 174.900 0.019 0.000 1.177 162 G CA 1.370 46.481 45.100 0.018 0.000 0.802 162 G HN 0.417 nan 8.290 nan 0.000 0.533 163 T N 1.872 116.438 114.554 0.020 0.000 2.699 163 T HA -0.133 4.318 4.350 0.169 0.000 0.268 163 T C 2.347 177.062 174.700 0.026 0.000 1.036 163 T CA 1.165 63.277 62.100 0.020 0.000 1.147 163 T CB -0.220 68.659 68.868 0.019 0.000 0.862 163 T HN 0.250 nan 8.240 nan 0.000 0.446 164 I N 1.373 121.963 120.570 0.033 0.000 2.264 164 I HA -0.196 4.075 4.170 0.169 0.000 0.248 164 I C 2.853 178.990 176.117 0.034 0.000 1.111 164 I CA 1.129 62.454 61.300 0.041 0.000 1.382 164 I CB -0.498 37.535 38.000 0.055 0.000 1.060 164 I HN 0.204 nan 8.210 nan 0.000 0.418 165 A N 0.238 123.074 122.820 0.026 0.000 2.121 165 A HA 0.113 4.534 4.320 0.169 0.000 0.218 165 A C 1.977 179.571 177.584 0.017 0.000 1.154 165 A CA 1.316 53.364 52.037 0.019 0.000 0.679 165 A CB -0.587 18.421 19.000 0.012 0.000 0.795 165 A HN 0.618 nan 8.150 nan 0.000 0.458 166 G N -2.162 106.649 108.800 0.018 0.000 2.184 166 G HA2 -0.152 3.909 3.960 0.169 0.000 0.206 166 G HA3 -0.152 3.909 3.960 0.169 0.000 0.206 166 G C 0.069 174.977 174.900 0.013 0.000 0.995 166 G CA 0.031 45.140 45.100 0.016 0.000 0.651 166 G HN 0.371 nan 8.290 nan 0.000 0.511 167 L N 0.536 121.767 121.223 0.013 0.000 2.436 167 L HA 0.436 4.878 4.340 0.169 0.000 0.265 167 L C 0.592 177.467 176.870 0.010 0.000 1.168 167 L CA -0.678 54.169 54.840 0.010 0.000 0.815 167 L CB 0.906 42.971 42.059 0.009 0.000 1.109 167 L HN 0.191 nan 8.230 nan 0.000 0.462 168 N N 1.331 120.036 118.700 0.007 0.000 2.609 168 N HA 0.203 5.044 4.740 0.169 0.000 0.234 168 N C -0.994 174.518 175.510 0.004 0.000 1.001 168 N CA -0.472 52.582 53.050 0.006 0.000 0.926 168 N CB 0.932 39.423 38.487 0.006 0.000 1.130 168 N HN 0.258 nan 8.380 nan 0.000 0.510 169 V N 5.703 125.619 119.914 0.004 0.000 2.390 169 V HA 0.016 4.237 4.120 0.169 0.000 0.260 169 V C 1.881 177.974 176.094 -0.002 0.000 1.043 169 V CA -0.098 62.203 62.300 0.001 0.000 1.047 169 V CB -0.166 31.659 31.823 0.003 0.000 1.066 169 V HN 0.697 nan 8.190 nan 0.000 0.481 170 L N 3.275 124.495 121.223 -0.005 0.000 2.079 170 L HA -0.006 4.435 4.340 0.169 0.000 0.210 170 L C 1.308 178.172 176.870 -0.010 0.000 1.081 170 L CA 1.458 56.294 54.840 -0.007 0.000 0.752 170 L CB -0.168 41.886 42.059 -0.009 0.000 0.896 170 L HN 0.659 nan 8.230 nan 0.000 0.433 171 R N -0.655 119.837 120.500 -0.014 0.000 2.644 171 R HA 0.308 4.750 4.340 0.169 0.000 0.257 171 R C -1.607 174.679 176.300 -0.024 0.000 1.082 171 R CA -0.654 55.434 56.100 -0.019 0.000 0.927 171 R CB 1.457 31.742 30.300 -0.025 0.000 1.258 171 R HN -0.191 nan 8.270 nan 0.000 0.459 172 I N 5.596 126.153 120.570 -0.023 0.000 2.325 172 I HA 0.349 4.620 4.170 0.169 0.000 0.291 172 I C 0.060 176.145 176.117 -0.053 0.000 1.019 172 I CA -0.253 61.029 61.300 -0.030 0.000 1.302 172 I CB 0.973 38.967 38.000 -0.011 0.000 1.401 172 I HN 0.527 nan 8.210 nan 0.000 0.485 173 I N 6.182 126.706 120.570 -0.077 0.000 2.545 173 I HA 0.282 4.554 4.170 0.169 0.000 0.292 173 I C 0.079 176.111 176.117 -0.143 0.000 1.040 173 I CA -0.915 60.318 61.300 -0.112 0.000 1.068 173 I CB 1.967 39.897 38.000 -0.118 0.000 1.251 173 I HN 0.423 nan 8.210 nan 0.000 0.424 174 N N 4.633 123.233 118.700 -0.166 0.000 2.458 174 N HA 0.015 4.856 4.740 0.169 0.000 0.258 174 N C 0.743 176.142 175.510 -0.186 0.000 1.219 174 N CA 0.217 53.154 53.050 -0.190 0.000 0.902 174 N CB 1.103 39.488 38.487 -0.170 0.000 1.076 174 N HN 0.625 nan 8.380 nan 0.000 0.455 175 E N 2.273 122.357 120.200 -0.193 0.000 2.077 175 E HA -0.149 4.302 4.350 0.169 0.000 0.193 175 E C -0.766 175.775 176.600 -0.099 0.000 0.989 175 E CA 1.115 57.429 56.400 -0.143 0.000 0.800 175 E CB -0.477 29.130 29.700 -0.156 0.000 0.746 175 E HN 0.596 nan 8.360 nan 0.000 0.452 176 P HA -0.083 nan 4.420 nan 0.000 0.223 176 P C 0.978 178.239 177.300 -0.066 0.000 1.151 176 P CA 1.284 64.355 63.100 -0.048 0.000 0.787 176 P CB 0.140 31.819 31.700 -0.035 0.000 0.788 177 T N 0.081 114.527 114.554 -0.180 0.000 2.851 177 T HA 0.048 4.500 4.350 0.169 0.000 0.262 177 T C 2.101 176.610 174.700 -0.318 0.000 1.043 177 T CA 1.259 63.109 62.100 -0.417 0.000 1.140 177 T CB -0.758 67.720 68.868 -0.650 0.000 0.872 177 T HN 0.036 nan 8.240 nan 0.000 0.446 178 A N 1.713 124.415 122.820 -0.197 0.000 1.927 178 A HA -0.037 4.384 4.320 0.169 0.000 0.220 178 A C 2.578 180.155 177.584 -0.011 0.000 1.185 178 A CA 2.118 54.099 52.037 -0.094 0.000 0.639 178 A CB -1.077 17.882 19.000 -0.069 0.000 0.820 178 A HN 0.527 nan 8.150 nan 0.000 0.451 179 A N -0.738 122.091 122.820 0.014 0.000 1.930 179 A HA 0.323 4.744 4.320 0.169 0.000 0.215 179 A C 2.470 180.165 177.584 0.186 0.000 1.176 179 A CA 1.677 53.774 52.037 0.100 0.000 0.632 179 A CB -0.882 18.183 19.000 0.108 0.000 0.819 179 A HN 1.012 nan 8.150 nan 0.000 0.445 180 A N 0.386 123.295 122.820 0.149 0.000 1.858 180 A HA -0.110 4.311 4.320 0.169 0.000 0.216 180 A C 2.075 179.818 177.584 0.266 0.000 1.190 180 A CA 1.583 53.768 52.037 0.247 0.000 0.617 180 A CB -0.709 18.528 19.000 0.395 0.000 0.827 180 A HN 0.459 nan 8.150 nan 0.000 0.443 181 I N -0.011 120.682 120.570 0.206 0.000 2.264 181 I HA -0.326 3.945 4.170 0.169 0.000 0.248 181 I C 2.938 179.130 176.117 0.125 0.000 1.111 181 I CA 0.995 62.401 61.300 0.176 0.000 1.382 181 I CB -0.322 37.726 38.000 0.081 0.000 1.060 181 I HN 0.381 nan 8.210 nan 0.000 0.418 182 A N 0.118 122.992 122.820 0.089 0.000 1.917 182 A HA -0.254 4.167 4.320 0.169 0.000 0.219 182 A C 1.955 179.405 177.584 -0.223 0.000 1.182 182 A CA 1.738 53.749 52.037 -0.044 0.000 0.633 182 A CB -0.991 17.889 19.000 -0.200 0.000 0.819 182 A HN 0.512 nan 8.150 nan 0.000 0.448 183 Y N -0.582 119.689 120.300 -0.048 0.000 2.461 183 Y HA 0.331 4.982 4.550 0.169 0.000 0.277 183 Y C 1.774 177.677 175.900 0.005 0.000 1.182 183 Y CA 0.276 58.348 58.100 -0.047 0.000 1.276 183 Y CB -0.104 38.332 38.460 -0.041 0.000 1.087 183 Y HN 0.459 nan 8.280 nan 0.000 0.519 184 G N 0.705 109.588 108.800 0.139 0.000 2.258 184 G HA2 -0.330 3.731 3.960 0.169 0.000 0.274 184 G HA3 -0.330 3.731 3.960 0.169 0.000 0.274 184 G C 0.951 175.910 174.900 0.098 0.000 1.021 184 G CA 0.660 45.825 45.100 0.109 0.000 0.798 184 G HN 0.515 nan 8.290 nan 0.000 0.507 185 L N 0.350 121.648 121.223 0.126 0.000 2.353 185 L HA 0.003 4.444 4.340 0.169 0.000 0.220 185 L C 2.379 179.235 176.870 -0.024 0.000 1.133 185 L CA 1.518 56.392 54.840 0.057 0.000 0.798 185 L CB -0.213 41.887 42.059 0.069 0.000 0.922 185 L HN 0.554 nan 8.230 nan 0.000 0.445 186 D N -0.194 120.211 120.400 0.009 0.000 2.328 186 D HA -0.084 4.657 4.640 0.169 0.000 0.221 186 D C 0.958 177.224 176.300 -0.057 0.000 1.072 186 D CA 0.206 54.144 54.000 -0.103 0.000 0.850 186 D CB 0.203 41.004 40.800 0.002 0.000 0.922 186 D HN 0.285 nan 8.370 nan 0.000 0.516 187 K N 0.318 120.707 120.400 -0.020 0.000 2.414 187 K HA 0.173 4.594 4.320 0.169 0.000 0.204 187 K C 0.289 176.876 176.600 -0.022 0.000 1.026 187 K CA -0.336 55.942 56.287 -0.014 0.000 1.108 187 K CB 0.974 33.480 32.500 0.010 0.000 0.855 187 K HN -0.053 nan 8.250 nan 0.000 0.517 188 K N 1.223 121.598 120.400 -0.040 0.000 2.185 188 K HA 0.244 4.665 4.320 0.169 0.000 0.271 188 K C -0.257 176.312 176.600 -0.051 0.000 1.013 188 K CA -0.424 55.839 56.287 -0.039 0.000 0.943 188 K CB 2.058 34.531 32.500 -0.046 0.000 0.998 188 K HN -0.144 nan 8.250 nan 0.000 0.468 189 V N 1.227 121.119 119.914 -0.037 0.000 2.966 189 V HA 0.544 4.766 4.120 0.169 0.000 0.317 189 V C 0.804 176.874 176.094 -0.040 0.000 1.070 189 V CA 1.204 63.482 62.300 -0.037 0.000 1.008 189 V CB 1.039 32.849 31.823 -0.022 0.000 1.070 189 V HN 1.108 nan 8.190 nan 0.000 0.457 190 G N 3.442 112.219 108.800 -0.039 0.000 2.652 190 G HA2 -0.085 3.976 3.960 0.169 0.000 0.278 190 G HA3 -0.085 3.976 3.960 0.169 0.000 0.278 190 G C 0.520 175.392 174.900 -0.047 0.000 1.263 190 G CA 0.197 45.276 45.100 -0.034 0.000 0.966 190 G HN 2.063 nan 8.290 nan 0.000 0.544 191 A N 0.928 123.721 122.820 -0.045 0.000 2.351 191 A HA 0.586 5.007 4.320 0.169 0.000 0.257 191 A C 0.688 178.209 177.584 -0.104 0.000 1.087 191 A CA 1.059 53.063 52.037 -0.054 0.000 0.798 191 A CB 0.398 19.383 19.000 -0.025 0.000 1.033 191 A HN 1.344 nan 8.150 nan 0.000 0.488 192 E N 1.476 121.610 120.200 -0.111 0.000 2.480 192 E HA 0.114 4.565 4.350 0.169 0.000 0.258 192 E C -0.409 175.998 176.600 -0.323 0.000 0.984 192 E CA 0.242 56.543 56.400 -0.165 0.000 0.930 192 E CB 0.300 29.934 29.700 -0.109 0.000 0.936 192 E HN 0.513 nan 8.360 nan 0.000 0.466 193 R N 3.826 124.081 120.500 -0.409 0.000 2.460 193 R HA 0.311 4.753 4.340 0.169 0.000 0.303 193 R C -0.836 175.194 176.300 -0.450 0.000 0.968 193 R CA -0.729 54.912 56.100 -0.764 0.000 0.889 193 R CB 1.274 31.296 30.300 -0.464 0.000 1.123 193 R HN 0.576 nan 8.270 nan 0.000 0.455 194 N N 0.702 119.199 118.700 -0.338 0.000 2.426 194 N HA 0.319 5.160 4.740 0.169 0.000 0.275 194 N C -1.244 174.321 175.510 0.092 0.000 1.019 194 N CA -0.525 52.547 53.050 0.037 0.000 0.941 194 N CB 1.912 40.509 38.487 0.183 0.000 1.123 194 N HN 0.099 nan 8.380 nan 0.000 0.486 195 V N 2.712 122.652 119.914 0.043 0.000 2.448 195 V HA 0.373 4.594 4.120 0.169 0.000 0.295 195 V C -0.499 175.609 176.094 0.023 0.000 1.025 195 V CA -0.824 61.491 62.300 0.025 0.000 0.859 195 V CB 1.595 33.438 31.823 0.033 0.000 0.988 195 V HN 0.519 nan 8.190 nan 0.000 0.431 196 L N 6.164 127.370 121.223 -0.028 0.000 2.287 196 L HA 0.667 5.108 4.340 0.169 0.000 0.287 196 L C -0.920 175.946 176.870 -0.005 0.000 1.022 196 L CA -0.153 54.676 54.840 -0.017 0.000 0.814 196 L CB 1.126 43.138 42.059 -0.079 0.000 1.217 196 L HN 0.552 nan 8.230 nan 0.000 0.420 197 I N 5.808 126.401 120.570 0.038 0.000 2.328 197 I HA 0.237 4.508 4.170 0.169 0.000 0.287 197 I C -0.694 175.492 176.117 0.116 0.000 1.012 197 I CA 0.043 61.378 61.300 0.059 0.000 1.195 197 I CB 1.053 39.075 38.000 0.037 0.000 1.350 197 I HN 0.423 nan 8.210 nan 0.000 0.464 198 F N 6.323 126.278 119.950 0.009 0.000 2.350 198 F HA 0.352 4.998 4.527 0.199 0.000 0.365 198 F C 0.118 176.003 175.800 0.143 0.000 1.122 198 F CA -0.345 57.715 58.000 0.100 0.000 1.139 198 F CB 0.392 39.467 39.000 0.125 0.000 1.220 198 F HN 0.391 nan 8.300 nan 0.000 0.499 199 D N 7.189 127.583 120.400 -0.010 0.000 2.454 199 D HA 0.189 4.931 4.640 0.169 0.000 0.225 199 D C -1.557 174.816 176.300 0.121 0.000 1.081 199 D CA -0.349 53.685 54.000 0.057 0.000 0.864 199 D CB 1.090 41.890 40.800 0.000 0.000 1.040 199 D HN 0.493 nan 8.370 nan 0.000 0.517 200 L N 4.735 126.059 121.223 0.168 0.000 2.324 200 L HA 0.608 5.049 4.340 0.169 0.000 0.274 200 L C 0.442 177.407 176.870 0.158 0.000 1.012 200 L CA -0.291 54.652 54.840 0.171 0.000 0.859 200 L CB 1.198 43.311 42.059 0.090 0.000 1.224 200 L HN 0.364 nan 8.230 nan 0.000 0.429 201 G N 2.406 111.291 108.800 0.141 0.000 3.137 201 G HA2 0.406 4.468 3.960 0.169 0.000 0.163 201 G HA3 0.406 4.468 3.960 0.169 0.000 0.163 201 G C 0.596 175.570 174.900 0.124 0.000 1.602 201 G CA 0.174 45.351 45.100 0.129 0.000 1.067 201 G HN 0.677 nan 8.290 nan 0.000 0.568 202 G N -1.452 107.424 108.800 0.126 0.000 2.724 202 G HA2 0.371 4.433 3.960 0.169 0.000 0.205 202 G HA3 0.371 4.433 3.960 0.169 0.000 0.205 202 G C 1.159 176.100 174.900 0.068 0.000 1.112 202 G CA 1.345 46.515 45.100 0.116 0.000 0.793 202 G HN 0.995 nan 8.290 nan 0.000 0.526 203 G N -0.318 108.530 108.800 0.080 0.000 2.649 203 G HA2 0.342 4.403 3.960 0.169 0.000 0.199 203 G HA3 0.342 4.403 3.960 0.169 0.000 0.199 203 G C 0.540 175.429 174.900 -0.017 0.000 1.085 203 G CA 0.974 46.103 45.100 0.048 0.000 0.804 203 G HN 0.601 nan 8.290 nan 0.000 0.671 204 T N -1.781 112.784 114.554 0.018 0.000 2.908 204 T HA 0.699 5.150 4.350 0.169 0.000 0.290 204 T C -1.560 173.214 174.700 0.123 0.000 1.034 204 T CA -0.909 61.200 62.100 0.014 0.000 1.010 204 T CB 2.730 71.607 68.868 0.015 0.000 1.068 204 T HN 0.063 nan 8.240 nan 0.000 0.481 205 F N 1.331 121.229 119.950 -0.087 0.000 2.518 205 F HA 0.629 5.147 4.527 -0.016 0.000 0.323 205 F C -1.698 174.032 175.800 -0.117 0.000 1.129 205 F CA -1.462 56.461 58.000 -0.128 0.000 0.920 205 F CB 1.717 40.633 39.000 -0.141 0.000 1.160 205 F HN 0.609 nan 8.300 nan 0.000 0.440 206 D N 5.418 125.481 120.400 -0.562 0.000 2.788 206 D HA 0.411 5.152 4.640 0.169 0.000 0.247 206 D C -1.046 174.895 176.300 -0.599 0.000 1.236 206 D CA -0.103 53.603 54.000 -0.490 0.000 0.898 206 D CB 2.778 43.510 40.800 -0.113 0.000 1.401 206 D HN 0.240 nan 8.370 nan 0.000 0.549 207 V N 1.235 120.812 119.914 -0.563 0.000 2.612 207 V HA 0.653 4.875 4.120 0.169 0.000 0.301 207 V C 0.119 176.144 176.094 -0.115 0.000 1.046 207 V CA -0.338 61.782 62.300 -0.300 0.000 0.946 207 V CB 1.872 33.556 31.823 -0.232 0.000 1.003 207 V HN 0.528 nan 8.190 nan 0.000 0.459 208 S N 4.303 119.981 115.700 -0.038 0.000 2.614 208 S HA 0.633 5.205 4.470 0.169 0.000 0.275 208 S C -0.791 173.829 174.600 0.033 0.000 1.161 208 S CA -0.415 57.787 58.200 0.004 0.000 0.969 208 S CB 1.287 64.486 63.200 -0.001 0.000 1.059 208 S HN 0.517 nan 8.310 nan 0.000 0.482 209 I N 3.877 124.476 120.570 0.049 0.000 2.354 209 I HA 0.475 4.746 4.170 0.169 0.000 0.292 209 I C -0.877 175.281 176.117 0.068 0.000 0.989 209 I CA -0.654 60.685 61.300 0.064 0.000 1.188 209 I CB 1.156 39.204 38.000 0.081 0.000 1.342 209 I HN 0.347 nan 8.210 nan 0.000 0.457 210 L N 5.243 126.513 121.223 0.079 0.000 2.362 210 L HA 0.556 4.997 4.340 0.169 0.000 0.271 210 L C -0.173 176.737 176.870 0.067 0.000 1.002 210 L CA -0.681 54.219 54.840 0.100 0.000 0.818 210 L CB 2.140 44.306 42.059 0.179 0.000 1.298 210 L HN 0.476 nan 8.230 nan 0.000 0.420 211 T N 3.150 117.731 114.554 0.046 0.000 2.837 211 T HA 0.632 5.083 4.350 0.169 0.000 0.285 211 T C -0.139 174.517 174.700 -0.074 0.000 0.984 211 T CA -0.175 61.913 62.100 -0.020 0.000 1.049 211 T CB 1.048 69.905 68.868 -0.017 0.000 0.947 211 T HN 0.280 nan 8.240 nan 0.000 0.472 212 I N 2.548 123.006 120.570 -0.185 0.000 2.436 212 I HA 0.449 4.720 4.170 0.169 0.000 0.289 212 I C -0.031 175.927 176.117 -0.263 0.000 1.010 212 I CA -0.640 60.453 61.300 -0.344 0.000 1.098 212 I CB 1.917 39.587 38.000 -0.549 0.000 1.266 212 I HN 0.573 nan 8.210 nan 0.000 0.434 213 E N 6.038 126.103 120.200 -0.224 0.000 2.246 213 E HA 0.211 4.662 4.350 0.169 0.000 0.266 213 E C -1.015 175.498 176.600 -0.145 0.000 0.880 213 E CA -0.461 55.842 56.400 -0.162 0.000 0.762 213 E CB 1.130 30.764 29.700 -0.110 0.000 1.180 213 E HN 0.614 nan 8.360 nan 0.000 0.416 214 D N 3.399 123.723 120.400 -0.127 0.000 2.811 214 D HA -0.220 4.521 4.640 0.169 0.000 0.231 214 D C 0.712 176.948 176.300 -0.107 0.000 1.157 214 D CA 1.644 55.586 54.000 -0.096 0.000 0.716 214 D CB -1.329 39.434 40.800 -0.062 0.000 1.077 214 D HN 0.981 nan 8.370 nan 0.000 0.428 215 G N -1.059 107.632 108.800 -0.182 0.000 2.162 215 G HA2 -0.329 3.733 3.960 0.169 0.000 0.260 215 G HA3 -0.329 3.733 3.960 0.169 0.000 0.260 215 G C 0.209 175.023 174.900 -0.143 0.000 0.976 215 G CA 0.360 45.349 45.100 -0.185 0.000 0.655 215 G HN 0.482 nan 8.290 nan 0.000 0.533 216 I N 0.595 121.073 120.570 -0.153 0.000 2.336 216 I HA 0.641 4.912 4.170 0.169 0.000 0.292 216 I C 0.183 176.234 176.117 -0.110 0.000 0.991 216 I CA -0.921 60.352 61.300 -0.044 0.000 1.227 216 I CB 0.929 38.919 38.000 -0.017 0.000 1.366 216 I HN -0.011 nan 8.210 nan 0.000 0.466 217 F N 3.962 123.904 119.950 -0.014 0.000 2.440 217 F HA 0.611 5.239 4.527 0.168 0.000 0.328 217 F C 0.420 176.214 175.800 -0.010 0.000 1.070 217 F CA -0.440 57.552 58.000 -0.014 0.000 1.011 217 F CB 1.280 40.273 39.000 -0.012 0.000 1.226 217 F HN 0.397 nan 8.300 nan 0.000 0.491 218 E N 0.667 120.988 120.200 0.202 0.000 2.335 218 E HA 0.388 4.840 4.350 0.169 0.000 0.280 218 E C -1.852 174.812 176.600 0.108 0.000 0.918 218 E CA -0.640 55.833 56.400 0.122 0.000 0.765 218 E CB 2.428 32.169 29.700 0.067 0.000 1.218 218 E HN 0.332 nan 8.360 nan 0.000 0.425 219 V N 5.589 125.550 119.914 0.080 0.000 2.405 219 V HA 0.102 4.324 4.120 0.169 0.000 0.264 219 V C 1.171 177.299 176.094 0.056 0.000 1.048 219 V CA -0.148 62.191 62.300 0.064 0.000 0.966 219 V CB 0.908 32.758 31.823 0.044 0.000 1.015 219 V HN 0.609 nan 8.190 nan 0.000 0.477 220 K N 2.671 123.105 120.400 0.058 0.000 2.137 220 K HA 0.126 4.547 4.320 0.169 0.000 0.202 220 K C 0.791 177.422 176.600 0.052 0.000 1.052 220 K CA 0.925 57.244 56.287 0.053 0.000 0.961 220 K CB 0.411 32.945 32.500 0.057 0.000 0.741 220 K HN 0.849 nan 8.250 nan 0.000 0.452 221 S N -1.486 114.246 115.700 0.053 0.000 2.615 221 S HA 0.385 4.956 4.470 0.169 0.000 0.268 221 S C -0.863 173.765 174.600 0.046 0.000 1.146 221 S CA -0.916 57.313 58.200 0.049 0.000 0.818 221 S CB 2.263 65.493 63.200 0.049 0.000 1.111 221 S HN -0.102 nan 8.310 nan 0.000 0.465 222 T N 0.775 115.353 114.554 0.040 0.000 2.886 222 T HA 0.892 5.344 4.350 0.169 0.000 0.292 222 T C -0.508 174.181 174.700 -0.018 0.000 1.012 222 T CA 0.055 62.178 62.100 0.039 0.000 0.982 222 T CB 1.342 70.270 68.868 0.099 0.000 1.018 222 T HN 1.362 nan 8.240 nan 0.000 0.451 223 A N 1.783 124.558 122.820 -0.075 0.000 2.567 223 A HA 1.090 5.511 4.320 0.169 0.000 0.289 223 A C -0.118 177.310 177.584 -0.260 0.000 1.177 223 A CA -0.165 51.789 52.037 -0.138 0.000 0.694 223 A CB 1.530 20.465 19.000 -0.108 0.000 1.292 223 A HN 1.431 nan 8.150 nan 0.000 0.425 224 G N -0.853 107.777 108.800 -0.284 0.000 2.343 224 G HA2 0.462 4.523 3.960 0.169 0.000 0.289 224 G HA3 0.462 4.523 3.960 0.169 0.000 0.289 224 G C -2.487 172.321 174.900 -0.152 0.000 1.295 224 G CA 0.059 44.907 45.100 -0.419 0.000 0.869 224 G HN 0.928 nan 8.290 nan 0.000 0.522 225 D N -0.511 119.878 120.400 -0.017 0.000 2.757 225 D HA 0.544 5.286 4.640 0.169 0.000 0.249 225 D C 1.312 177.636 176.300 0.039 0.000 1.168 225 D CA 0.275 54.330 54.000 0.092 0.000 0.870 225 D CB 1.898 42.844 40.800 0.243 0.000 1.411 225 D HN 0.581 nan 8.370 nan 0.000 0.525 226 T N 0.172 114.718 114.554 -0.014 0.000 3.081 226 T HA 0.106 4.558 4.350 0.169 0.000 0.250 226 T C 0.411 174.911 174.700 -0.333 0.000 1.100 226 T CA 0.479 62.510 62.100 -0.115 0.000 1.038 226 T CB -0.143 68.669 68.868 -0.094 0.000 0.962 226 T HN 0.378 nan 8.240 nan 0.000 0.516 227 H N 0.121 119.200 119.070 0.014 0.000 2.379 227 H HA 0.670 5.319 4.556 0.154 0.000 0.229 227 H C -1.262 174.056 175.328 -0.017 0.000 1.423 227 H CA -0.618 55.427 56.048 -0.006 0.000 1.375 227 H CB 0.620 30.357 29.762 -0.042 0.000 1.592 227 H HN 0.195 nan 8.280 nan 0.000 0.507 228 L N 0.699 121.937 121.223 0.024 0.000 2.445 228 L HA 0.862 5.303 4.340 0.169 0.000 0.262 228 L C -0.327 176.488 176.870 -0.093 0.000 0.974 228 L CA -0.032 54.784 54.840 -0.039 0.000 0.822 228 L CB 1.886 43.953 42.059 0.013 0.000 1.339 228 L HN 0.478 nan 8.230 nan 0.000 0.409 229 G N 1.559 110.185 108.800 -0.289 0.000 2.325 229 G HA2 0.359 4.420 3.960 0.169 0.000 0.295 229 G HA3 0.359 4.420 3.960 0.169 0.000 0.295 229 G C 0.289 174.764 174.900 -0.707 0.000 1.274 229 G CA -0.105 44.819 45.100 -0.292 0.000 0.857 229 G HN 0.974 nan 8.290 nan 0.000 0.499 230 G N -0.614 108.037 108.800 -0.249 0.000 2.532 230 G HA2 -0.097 3.964 3.960 0.169 0.000 0.222 230 G HA3 -0.097 3.964 3.960 0.169 0.000 0.222 230 G C 1.164 176.004 174.900 -0.100 0.000 1.102 230 G CA 1.733 46.824 45.100 -0.016 0.000 0.742 230 G HN 0.616 nan 8.290 nan 0.000 0.577 231 E N 0.215 120.324 120.200 -0.152 0.000 2.158 231 E HA -0.054 4.397 4.350 0.169 0.000 0.191 231 E C 1.796 178.346 176.600 -0.084 0.000 0.982 231 E CA 0.500 56.874 56.400 -0.044 0.000 0.823 231 E CB 0.040 29.745 29.700 0.008 0.000 0.766 231 E HN 0.430 nan 8.360 nan 0.000 0.468 232 D N 0.396 120.641 120.400 -0.257 0.000 2.178 232 D HA -0.144 4.597 4.640 0.169 0.000 0.201 232 D C 1.586 177.852 176.300 -0.056 0.000 0.980 232 D CA 0.941 54.817 54.000 -0.206 0.000 0.842 232 D CB -0.051 40.564 40.800 -0.308 0.000 0.948 232 D HN 0.188 nan 8.370 nan 0.000 0.472 233 F N 1.829 121.851 119.950 0.120 0.000 2.234 233 F HA -0.038 4.587 4.527 0.163 0.000 0.296 233 F C 2.151 178.079 175.800 0.213 0.000 1.089 233 F CA 0.380 58.475 58.000 0.159 0.000 1.343 233 F CB -0.709 38.480 39.000 0.315 0.000 1.040 233 F HN -0.158 nan 8.300 nan 0.000 0.498 234 D N -0.071 120.523 120.400 0.324 0.000 2.117 234 D HA -0.151 4.590 4.640 0.169 0.000 0.198 234 D C 1.922 178.340 176.300 0.195 0.000 0.982 234 D CA 0.821 54.977 54.000 0.260 0.000 0.828 234 D CB -0.576 40.339 40.800 0.192 0.000 0.967 234 D HN 0.235 nan 8.370 nan 0.000 0.464 235 N N 0.923 119.704 118.700 0.134 0.000 2.104 235 N HA -0.130 4.711 4.740 0.169 0.000 0.190 235 N C 1.816 177.379 175.510 0.089 0.000 1.024 235 N CA 0.745 53.850 53.050 0.092 0.000 0.853 235 N CB 0.051 38.566 38.487 0.047 0.000 1.008 235 N HN 0.082 nan 8.380 nan 0.000 0.424 236 R N 1.011 121.566 120.500 0.091 0.000 2.096 236 R HA -0.053 4.388 4.340 0.169 0.000 0.240 236 R C 2.260 178.598 176.300 0.064 0.000 1.139 236 R CA 1.038 57.169 56.100 0.051 0.000 0.952 236 R CB -0.855 29.447 30.300 0.003 0.000 0.854 236 R HN 0.437 nan 8.270 nan 0.000 0.436 237 M N -0.056 119.619 119.600 0.125 0.000 2.099 237 M HA -0.121 4.460 4.480 0.169 0.000 0.262 237 M C 2.322 178.706 176.300 0.141 0.000 1.067 237 M CA 1.340 56.693 55.300 0.088 0.000 1.124 237 M CB -0.473 32.255 32.600 0.212 0.000 1.353 237 M HN -0.147 nan 8.290 nan 0.000 0.410 238 V N 1.424 121.461 119.914 0.205 0.000 2.380 238 V HA -0.311 3.910 4.120 0.169 0.000 0.251 238 V C 1.689 177.871 176.094 0.147 0.000 1.063 238 V CA 2.255 64.682 62.300 0.211 0.000 1.055 238 V CB -1.206 30.699 31.823 0.137 0.000 0.657 238 V HN 0.551 nan 8.190 nan 0.000 0.455 239 N N -0.774 117.985 118.700 0.099 0.000 2.171 239 N HA -0.177 4.664 4.740 0.169 0.000 0.184 239 N C 1.899 177.452 175.510 0.073 0.000 1.021 239 N CA 1.126 54.215 53.050 0.065 0.000 0.854 239 N CB -0.267 38.245 38.487 0.043 0.000 0.994 239 N HN 0.668 nan 8.380 nan 0.000 0.426 240 H N 0.430 119.468 119.070 -0.055 0.000 2.319 240 H HA -0.100 4.557 4.556 0.169 0.000 0.299 240 H C 1.426 176.734 175.328 -0.034 0.000 1.092 240 H CA 1.786 57.765 56.048 -0.114 0.000 1.302 240 H CB -0.174 29.421 29.762 -0.278 0.000 1.373 240 H HN 0.119 nan 8.280 nan 0.000 0.497 241 F N -0.059 119.984 119.950 0.155 0.000 2.206 241 F HA -0.009 4.619 4.527 0.170 0.000 0.298 241 F C 2.435 178.231 175.800 -0.007 0.000 1.090 241 F CA 0.838 58.918 58.000 0.133 0.000 1.323 241 F CB -0.548 38.628 39.000 0.294 0.000 1.028 241 F HN 0.202 nan 8.300 nan 0.000 0.492 242 I N -0.212 120.436 120.570 0.129 0.000 2.252 242 I HA -0.276 3.996 4.170 0.169 0.000 0.245 242 I C 2.620 178.761 176.117 0.039 0.000 1.102 242 I CA 1.159 62.464 61.300 0.008 0.000 1.385 242 I CB -0.791 37.188 38.000 -0.035 0.000 1.064 242 I HN 0.075 nan 8.210 nan 0.000 0.414 243 A N 0.406 123.244 122.820 0.030 0.000 1.883 243 A HA -0.306 4.115 4.320 0.169 0.000 0.217 243 A C 2.351 179.959 177.584 0.040 0.000 1.186 243 A CA 2.202 54.251 52.037 0.019 0.000 0.624 243 A CB -0.776 18.219 19.000 -0.009 0.000 0.822 243 A HN 0.524 nan 8.150 nan 0.000 0.444 244 E N -1.551 118.672 120.200 0.038 0.000 2.110 244 E HA -0.210 4.241 4.350 0.169 0.000 0.193 244 E C 1.770 178.496 176.600 0.210 0.000 0.988 244 E CA 1.182 57.646 56.400 0.107 0.000 0.804 244 E CB -0.255 29.546 29.700 0.169 0.000 0.745 244 E HN 0.582 nan 8.360 nan 0.000 0.458 245 F N 1.562 121.547 119.950 0.059 0.000 2.026 245 F HA -0.205 4.423 4.527 0.169 0.000 0.296 245 F C 2.312 178.166 175.800 0.090 0.000 1.133 245 F CA 1.998 60.024 58.000 0.044 0.000 1.188 245 F CB -0.107 38.728 39.000 -0.275 0.000 0.968 245 F HN -0.113 nan 8.300 nan 0.000 0.476 246 K N -0.378 120.167 120.400 0.242 0.000 2.144 246 K HA -0.311 4.110 4.320 0.169 0.000 0.209 246 K C 2.172 178.804 176.600 0.053 0.000 1.047 246 K CA 1.877 58.244 56.287 0.133 0.000 0.927 246 K CB -0.261 32.286 32.500 0.078 0.000 0.716 246 K HN 0.190 nan 8.250 nan 0.000 0.454 247 R N 1.216 121.732 120.500 0.026 0.000 2.092 247 R HA -0.110 4.332 4.340 0.169 0.000 0.226 247 R C 2.043 178.292 176.300 -0.086 0.000 1.140 247 R CA 1.927 58.016 56.100 -0.019 0.000 0.910 247 R CB -0.009 30.283 30.300 -0.013 0.000 0.822 247 R HN 0.032 nan 8.270 nan 0.000 0.433 248 K N -1.049 119.244 120.400 -0.178 0.000 2.147 248 K HA -0.120 4.301 4.320 0.169 0.000 0.205 248 K C 1.256 177.539 176.600 -0.527 0.000 1.049 248 K CA 1.282 57.327 56.287 -0.404 0.000 0.936 248 K CB 0.004 32.121 32.500 -0.637 0.000 0.722 248 K HN 0.504 nan 8.250 nan 0.000 0.446 249 H N -0.204 118.738 119.070 -0.214 0.000 2.785 249 H HA 0.199 4.856 4.556 0.168 0.000 0.268 249 H C -0.244 175.043 175.328 -0.069 0.000 1.153 249 H CA -0.216 55.699 56.048 -0.221 0.000 1.111 249 H CB 0.751 30.199 29.762 -0.524 0.000 1.633 249 H HN -0.034 nan 8.280 nan 0.000 0.576 250 K N 1.337 121.768 120.400 0.051 0.000 3.100 250 K HA -0.212 4.209 4.320 0.169 0.000 0.261 250 K C -0.197 176.490 176.600 0.146 0.000 0.920 250 K CA 0.770 57.106 56.287 0.081 0.000 0.683 250 K CB -1.001 31.529 32.500 0.050 0.000 1.349 250 K HN 0.336 nan 8.250 nan 0.000 0.473 251 K N 0.533 121.077 120.400 0.240 0.000 2.318 251 K HA 0.271 4.692 4.320 0.169 0.000 0.249 251 K C -0.914 175.791 176.600 0.175 0.000 0.942 251 K CA -0.761 55.704 56.287 0.296 0.000 0.808 251 K CB 1.489 34.317 32.500 0.547 0.000 1.189 251 K HN -0.011 nan 8.250 nan 0.000 0.428 252 D N 2.761 123.158 120.400 -0.006 0.000 2.427 252 D HA 0.147 4.888 4.640 0.169 0.000 0.226 252 D C 0.586 176.569 176.300 -0.527 0.000 1.076 252 D CA -0.483 53.416 54.000 -0.169 0.000 0.849 252 D CB 0.556 41.310 40.800 -0.077 0.000 1.052 252 D HN 0.594 nan 8.370 nan 0.000 0.515 253 I N 1.195 121.311 120.570 -0.758 0.000 3.684 253 I HA 0.045 4.316 4.170 0.169 0.000 0.304 253 I C 1.278 177.054 176.117 -0.567 0.000 1.278 253 I CA 0.145 60.758 61.300 -1.146 0.000 1.272 253 I CB 0.035 37.370 38.000 -1.108 0.000 1.029 253 I HN 0.186 nan 8.210 nan 0.000 0.458 254 S N 0.046 115.538 115.700 -0.347 0.000 2.522 254 S HA 0.067 4.638 4.470 0.169 0.000 0.227 254 S C 1.451 175.977 174.600 -0.124 0.000 0.986 254 S CA 0.305 58.391 58.200 -0.190 0.000 0.929 254 S CB -0.256 62.868 63.200 -0.127 0.000 0.769 254 S HN 0.488 nan 8.310 nan 0.000 0.529 255 E N 1.706 121.832 120.200 -0.123 0.000 2.476 255 E HA 0.204 4.655 4.350 0.169 0.000 0.196 255 E C -0.281 176.309 176.600 -0.017 0.000 1.029 255 E CA -0.074 56.296 56.400 -0.049 0.000 0.896 255 E CB -0.058 29.628 29.700 -0.023 0.000 1.012 255 E HN 0.478 nan 8.360 nan 0.000 0.475 256 N N 1.704 120.381 118.700 -0.039 0.000 2.589 256 N HA 0.053 4.894 4.740 0.169 0.000 0.232 256 N C 0.674 176.179 175.510 -0.008 0.000 1.015 256 N CA -0.015 53.048 53.050 0.022 0.000 0.931 256 N CB 0.520 39.078 38.487 0.118 0.000 1.150 256 N HN -0.093 nan 8.380 nan 0.000 0.512 257 K N 1.718 122.120 120.400 0.004 0.000 2.228 257 K HA -0.156 4.265 4.320 0.169 0.000 0.205 257 K C 1.345 177.946 176.600 0.002 0.000 1.045 257 K CA 1.272 57.560 56.287 0.002 0.000 0.931 257 K CB 0.337 32.845 32.500 0.013 0.000 0.727 257 K HN 0.454 nan 8.250 nan 0.000 0.458 258 R N -0.167 120.337 120.500 0.007 0.000 2.112 258 R HA 0.086 4.527 4.340 0.169 0.000 0.216 258 R C 2.391 178.691 176.300 -0.001 0.000 1.080 258 R CA 0.728 56.833 56.100 0.009 0.000 0.996 258 R CB -0.087 30.222 30.300 0.015 0.000 0.902 258 R HN 0.138 nan 8.270 nan 0.000 0.449 259 A N 0.817 123.631 122.820 -0.011 0.000 1.902 259 A HA -0.111 4.310 4.320 0.169 0.000 0.217 259 A C 2.242 179.777 177.584 -0.083 0.000 1.181 259 A CA 1.378 53.382 52.037 -0.054 0.000 0.623 259 A CB -0.491 18.456 19.000 -0.088 0.000 0.818 259 A HN 0.091 nan 8.150 nan 0.000 0.443 260 V N 0.254 120.122 119.914 -0.077 0.000 2.358 260 V HA -0.252 3.970 4.120 0.169 0.000 0.246 260 V C 2.612 178.700 176.094 -0.011 0.000 1.047 260 V CA 2.256 64.521 62.300 -0.058 0.000 1.035 260 V CB -0.956 30.835 31.823 -0.052 0.000 0.658 260 V HN 0.735 nan 8.190 nan 0.000 0.452 261 R N 0.633 121.132 120.500 -0.001 0.000 2.082 261 R HA -0.204 4.237 4.340 0.169 0.000 0.234 261 R C 2.519 178.833 176.300 0.022 0.000 1.136 261 R CA 2.012 58.122 56.100 0.016 0.000 0.935 261 R CB -0.399 29.910 30.300 0.015 0.000 0.842 261 R HN 0.380 nan 8.270 nan 0.000 0.430 262 R N 0.063 120.572 120.500 0.015 0.000 2.119 262 R HA -0.209 4.232 4.340 0.169 0.000 0.246 262 R C 2.388 178.709 176.300 0.035 0.000 1.146 262 R CA 1.844 57.958 56.100 0.023 0.000 0.962 262 R CB -0.693 29.619 30.300 0.020 0.000 0.863 262 R HN 0.257 nan 8.270 nan 0.000 0.442 263 L N 0.927 122.165 121.223 0.025 0.000 2.005 263 L HA -0.140 4.302 4.340 0.169 0.000 0.207 263 L C 2.508 179.437 176.870 0.099 0.000 1.072 263 L CA 1.709 56.581 54.840 0.054 0.000 0.744 263 L CB -0.548 41.523 42.059 0.020 0.000 0.895 263 L HN 0.019 nan 8.230 nan 0.000 0.433 264 R N -1.241 119.309 120.500 0.084 0.000 2.112 264 R HA -0.213 4.228 4.340 0.169 0.000 0.242 264 R C 2.066 178.426 176.300 0.099 0.000 1.137 264 R CA 2.448 58.609 56.100 0.102 0.000 0.944 264 R CB -0.613 29.733 30.300 0.077 0.000 0.857 264 R HN 0.416 nan 8.270 nan 0.000 0.435 265 T N 0.145 114.742 114.554 0.072 0.000 2.788 265 T HA -0.121 4.331 4.350 0.169 0.000 0.268 265 T C 1.708 176.446 174.700 0.063 0.000 1.044 265 T CA 1.368 63.505 62.100 0.060 0.000 1.139 265 T CB -0.259 68.634 68.868 0.042 0.000 0.867 265 T HN 0.503 nan 8.240 nan 0.000 0.454 266 A N -0.048 122.813 122.820 0.067 0.000 2.014 266 A HA -0.018 4.403 4.320 0.169 0.000 0.218 266 A C 2.587 180.229 177.584 0.097 0.000 1.163 266 A CA 0.868 52.942 52.037 0.061 0.000 0.652 266 A CB -0.986 18.040 19.000 0.043 0.000 0.808 266 A HN 0.609 nan 8.150 nan 0.000 0.449 267 C N -1.172 118.218 119.300 0.150 0.000 2.486 267 C HA -0.013 4.548 4.460 0.169 0.000 0.279 267 C C 2.645 177.721 174.990 0.142 0.000 1.302 267 C CA 0.995 60.143 59.018 0.216 0.000 1.720 267 C CB -0.599 27.324 27.740 0.305 0.000 2.030 267 C HN 0.695 nan 8.230 nan 0.000 0.490 268 E N 1.303 121.576 120.200 0.121 0.000 2.085 268 E HA -0.224 4.228 4.350 0.169 0.000 0.194 268 E C 2.336 178.968 176.600 0.054 0.000 0.994 268 E CA 1.220 57.680 56.400 0.099 0.000 0.801 268 E CB -0.365 29.394 29.700 0.097 0.000 0.743 268 E HN 0.570 nan 8.360 nan 0.000 0.453 269 R N -0.095 120.432 120.500 0.044 0.000 2.075 269 R HA -0.079 4.362 4.340 0.169 0.000 0.232 269 R C 2.343 178.639 176.300 -0.005 0.000 1.126 269 R CA 1.271 57.382 56.100 0.018 0.000 0.963 269 R CB -0.259 30.052 30.300 0.019 0.000 0.858 269 R HN 0.148 nan 8.270 nan 0.000 0.435 270 A N 1.643 124.466 122.820 0.005 0.000 1.908 270 A HA -0.233 4.188 4.320 0.169 0.000 0.218 270 A C 2.080 179.591 177.584 -0.121 0.000 1.181 270 A CA 1.761 53.787 52.037 -0.019 0.000 0.627 270 A CB -0.571 18.462 19.000 0.056 0.000 0.818 270 A HN 0.430 nan 8.150 nan 0.000 0.445 271 K N -0.270 120.033 120.400 -0.161 0.000 2.044 271 K HA -0.230 4.192 4.320 0.169 0.000 0.210 271 K C 2.235 178.700 176.600 -0.226 0.000 1.049 271 K CA 1.774 57.846 56.287 -0.359 0.000 0.927 271 K CB -0.268 32.129 32.500 -0.173 0.000 0.713 271 K HN 0.466 nan 8.250 nan 0.000 0.443 272 R N -0.189 120.258 120.500 -0.089 0.000 2.091 272 R HA -0.094 4.347 4.340 0.169 0.000 0.238 272 R C 2.409 178.670 176.300 -0.065 0.000 1.136 272 R CA 1.894 57.964 56.100 -0.051 0.000 0.959 272 R CB -0.539 29.750 30.300 -0.018 0.000 0.856 272 R HN 0.281 nan 8.270 nan 0.000 0.437 273 T N 1.448 115.959 114.554 -0.071 0.000 2.833 273 T HA -0.055 4.396 4.350 0.169 0.000 0.269 273 T C 1.657 176.316 174.700 -0.069 0.000 1.054 273 T CA 0.940 63.005 62.100 -0.058 0.000 1.135 273 T CB -0.026 68.814 68.868 -0.046 0.000 0.869 273 T HN 0.152 nan 8.240 nan 0.000 0.466 274 L N 0.754 121.904 121.223 -0.122 0.000 2.478 274 L HA 0.057 4.498 4.340 0.169 0.000 0.223 274 L C 2.309 179.144 176.870 -0.059 0.000 1.140 274 L CA 0.416 55.187 54.840 -0.115 0.000 0.842 274 L CB -0.192 41.718 42.059 -0.250 0.000 0.953 274 L HN 0.179 nan 8.230 nan 0.000 0.452 275 S N -0.901 114.766 115.700 -0.055 0.000 2.522 275 S HA -0.059 4.513 4.470 0.169 0.000 0.227 275 S C 1.785 176.377 174.600 -0.014 0.000 0.986 275 S CA 1.048 59.236 58.200 -0.020 0.000 0.929 275 S CB 0.060 63.250 63.200 -0.017 0.000 0.769 275 S HN 0.617 nan 8.310 nan 0.000 0.529 276 S N -0.177 115.512 115.700 -0.018 0.000 2.651 276 S HA 0.278 4.850 4.470 0.169 0.000 0.259 276 S C 0.484 175.078 174.600 -0.010 0.000 1.073 276 S CA -0.018 58.174 58.200 -0.013 0.000 1.090 276 S CB 0.329 63.521 63.200 -0.014 0.000 1.042 276 S HN 0.384 nan 8.310 nan 0.000 0.581 277 S N 0.837 116.529 115.700 -0.012 0.000 2.661 277 S HA 0.584 5.155 4.470 0.169 0.000 0.285 277 S C 0.526 175.124 174.600 -0.002 0.000 1.138 277 S CA 0.112 58.308 58.200 -0.007 0.000 0.855 277 S CB 1.052 64.247 63.200 -0.008 0.000 1.136 277 S HN 0.369 nan 8.310 nan 0.000 0.484 278 T N -1.885 112.672 114.554 0.005 0.000 3.065 278 T HA 0.212 4.663 4.350 0.169 0.000 0.252 278 T C 0.536 175.248 174.700 0.020 0.000 1.099 278 T CA 0.360 62.470 62.100 0.016 0.000 1.063 278 T CB -0.422 68.457 68.868 0.017 0.000 0.948 278 T HN 0.810 nan 8.240 nan 0.000 0.506 279 Q N 0.270 120.078 119.800 0.013 0.000 2.857 279 Q HA 0.771 5.213 4.340 0.169 0.000 0.319 279 Q C -1.852 174.151 176.000 0.006 0.000 0.963 279 Q CA -1.352 54.461 55.803 0.018 0.000 0.770 279 Q CB 1.612 30.367 28.738 0.029 0.000 1.492 279 Q HN 0.282 nan 8.270 nan 0.000 0.493 280 A N 0.480 123.310 122.820 0.017 0.000 2.491 280 A HA 0.613 5.034 4.320 0.169 0.000 0.293 280 A C -1.239 176.359 177.584 0.023 0.000 1.047 280 A CA -0.474 51.569 52.037 0.009 0.000 0.735 280 A CB 1.765 20.764 19.000 -0.001 0.000 1.281 280 A HN 0.511 nan 8.150 nan 0.000 0.398 281 S N 1.018 116.714 115.700 -0.007 0.000 2.565 281 S HA 0.788 5.360 4.470 0.169 0.000 0.290 281 S C -0.378 174.189 174.600 -0.055 0.000 1.150 281 S CA -0.285 57.896 58.200 -0.032 0.000 1.058 281 S CB 0.721 63.887 63.200 -0.057 0.000 1.032 281 S HN 0.531 nan 8.310 nan 0.000 0.510 282 I N 2.324 122.836 120.570 -0.097 0.000 2.499 282 I HA 0.366 4.637 4.170 0.169 0.000 0.288 282 I C -0.620 175.413 176.117 -0.140 0.000 1.048 282 I CA -0.343 60.886 61.300 -0.119 0.000 1.062 282 I CB 2.081 39.980 38.000 -0.167 0.000 1.238 282 I HN 0.509 nan 8.210 nan 0.000 0.426 283 E N 6.926 127.065 120.200 -0.101 0.000 2.182 283 E HA 0.552 5.003 4.350 0.169 0.000 0.258 283 E C -1.101 175.561 176.600 0.103 0.000 0.879 283 E CA -0.397 55.981 56.400 -0.036 0.000 0.754 283 E CB 2.396 31.901 29.700 -0.325 0.000 1.162 283 E HN 0.435 nan 8.360 nan 0.000 0.419 284 I N 3.092 123.796 120.570 0.223 0.000 2.390 284 I HA 0.195 4.466 4.170 0.169 0.000 0.283 284 I C -0.383 175.866 176.117 0.221 0.000 1.016 284 I CA -0.754 60.660 61.300 0.190 0.000 1.151 284 I CB 1.064 39.177 38.000 0.188 0.000 1.293 284 I HN 0.345 nan 8.210 nan 0.000 0.458 285 D N 3.856 124.366 120.400 0.184 0.000 2.372 285 D HA -0.011 4.730 4.640 0.169 0.000 0.243 285 D C 0.780 177.130 176.300 0.083 0.000 1.121 285 D CA 0.544 54.630 54.000 0.144 0.000 0.898 285 D CB 1.137 42.016 40.800 0.131 0.000 1.202 285 D HN 0.538 nan 8.370 nan 0.000 0.428 286 S N 0.999 116.726 115.700 0.045 0.000 3.447 286 S HA -0.225 4.346 4.470 0.169 0.000 0.371 286 S C 0.977 175.603 174.600 0.043 0.000 0.951 286 S CA 0.156 58.373 58.200 0.029 0.000 1.269 286 S CB -0.936 62.272 63.200 0.013 0.000 0.919 286 S HN 0.472 nan 8.310 nan 0.000 0.516 287 L N 1.903 123.172 121.223 0.077 0.000 2.072 287 L HA 0.371 4.813 4.340 0.169 0.000 0.205 287 L C 0.322 177.215 176.870 0.039 0.000 1.079 287 L CA 1.775 56.644 54.840 0.049 0.000 0.752 287 L CB 0.036 42.123 42.059 0.046 0.000 0.906 287 L HN 0.725 nan 8.230 nan 0.000 0.436 288 Y N 0.092 120.322 120.300 -0.116 0.000 2.362 288 Y HA 0.295 4.947 4.550 0.170 0.000 0.326 288 Y C 0.126 176.015 175.900 -0.018 0.000 1.083 288 Y CA -1.337 56.680 58.100 -0.138 0.000 1.073 288 Y CB 0.776 39.019 38.460 -0.362 0.000 1.211 288 Y HN 0.316 nan 8.280 nan 0.000 0.433 289 E N 4.091 123.942 120.200 -0.581 0.000 2.494 289 E HA -0.295 4.156 4.350 0.169 0.000 0.249 289 E C 1.041 177.551 176.600 -0.149 0.000 1.184 289 E CA 1.281 57.444 56.400 -0.395 0.000 0.727 289 E CB -1.176 28.255 29.700 -0.449 0.000 1.281 289 E HN 1.289 nan 8.360 nan 0.000 0.405 290 G N -0.776 107.970 108.800 -0.091 0.000 2.175 290 G HA2 -0.308 3.754 3.960 0.169 0.000 0.244 290 G HA3 -0.308 3.754 3.960 0.169 0.000 0.244 290 G C 0.294 175.182 174.900 -0.021 0.000 0.982 290 G CA 0.185 45.258 45.100 -0.045 0.000 0.641 290 G HN 0.342 nan 8.290 nan 0.000 0.527 291 I N 1.803 122.380 120.570 0.012 0.000 2.396 291 I HA 0.321 4.592 4.170 0.169 0.000 0.292 291 I C -0.343 175.776 176.117 0.003 0.000 0.999 291 I CA -0.836 60.456 61.300 -0.014 0.000 1.310 291 I CB 0.998 38.979 38.000 -0.032 0.000 1.404 291 I HN -0.074 nan 8.210 nan 0.000 0.496 292 D N 5.318 125.653 120.400 -0.108 0.000 2.308 292 D HA 0.111 4.852 4.640 0.169 0.000 0.251 292 D C -0.620 175.672 176.300 -0.013 0.000 1.127 292 D CA 0.084 53.991 54.000 -0.155 0.000 0.876 292 D CB 1.248 41.715 40.800 -0.556 0.000 1.176 292 D HN 0.205 nan 8.370 nan 0.000 0.446 293 F N 4.405 124.361 119.950 0.010 0.000 2.329 293 F HA 0.166 4.794 4.527 0.168 0.000 0.362 293 F C -1.024 174.922 175.800 0.245 0.000 1.113 293 F CA -0.840 57.243 58.000 0.139 0.000 1.212 293 F CB -0.190 38.951 39.000 0.235 0.000 1.509 293 F HN 0.138 nan 8.300 nan 0.000 0.546 294 Y N 3.024 123.176 120.300 -0.247 0.000 2.341 294 Y HA 0.529 5.180 4.550 0.168 0.000 0.340 294 Y C 0.751 176.360 175.900 -0.485 0.000 0.997 294 Y CA -0.933 56.990 58.100 -0.295 0.000 1.149 294 Y CB 1.124 39.511 38.460 -0.121 0.000 1.171 294 Y HN 0.444 nan 8.280 nan 0.000 0.494 295 T N 1.321 115.655 114.554 -0.367 0.000 2.731 295 T HA 0.738 5.189 4.350 0.169 0.000 0.300 295 T C -1.220 173.405 174.700 -0.124 0.000 1.283 295 T CA -0.429 61.480 62.100 -0.317 0.000 1.005 295 T CB 1.322 69.829 68.868 -0.602 0.000 1.420 295 T HN 0.663 nan 8.240 nan 0.000 0.503 296 S N 0.601 116.331 115.700 0.049 0.000 2.588 296 S HA 0.778 5.350 4.470 0.169 0.000 0.269 296 S C -1.803 172.939 174.600 0.236 0.000 1.157 296 S CA -0.802 57.460 58.200 0.102 0.000 0.824 296 S CB 1.397 64.624 63.200 0.045 0.000 1.126 296 S HN 0.989 nan 8.310 nan 0.000 0.464 297 I N 2.276 122.968 120.570 0.205 0.000 2.607 297 I HA 0.546 4.817 4.170 0.169 0.000 0.290 297 I C 0.007 176.184 176.117 0.099 0.000 1.129 297 I CA -0.252 61.160 61.300 0.188 0.000 1.042 297 I CB 2.250 40.387 38.000 0.229 0.000 1.242 297 I HN 1.087 nan 8.210 nan 0.000 0.421 298 T N 2.656 117.257 114.554 0.077 0.000 2.788 298 T HA 0.298 4.749 4.350 0.169 0.000 0.287 298 T C 1.092 175.841 174.700 0.082 0.000 1.007 298 T CA -0.243 61.894 62.100 0.061 0.000 1.005 298 T CB 1.403 70.301 68.868 0.050 0.000 1.012 298 T HN 0.798 nan 8.240 nan 0.000 0.530 299 R N 0.771 121.320 120.500 0.082 0.000 2.070 299 R HA -0.054 4.387 4.340 0.169 0.000 0.232 299 R C 2.716 179.108 176.300 0.155 0.000 1.138 299 R CA 1.725 57.910 56.100 0.141 0.000 0.936 299 R CB -1.194 29.166 30.300 0.100 0.000 0.839 299 R HN 0.854 nan 8.270 nan 0.000 0.429 300 A N 0.691 123.560 122.820 0.082 0.000 1.958 300 A HA -0.268 4.153 4.320 0.169 0.000 0.221 300 A C 2.152 179.744 177.584 0.012 0.000 1.178 300 A CA 2.027 54.090 52.037 0.044 0.000 0.642 300 A CB -0.601 18.415 19.000 0.026 0.000 0.816 300 A HN 0.337 nan 8.150 nan 0.000 0.453 301 R N -1.237 119.272 120.500 0.015 0.000 2.119 301 R HA -0.012 4.430 4.340 0.169 0.000 0.222 301 R C 1.701 177.947 176.300 -0.090 0.000 1.088 301 R CA 1.572 57.640 56.100 -0.054 0.000 0.984 301 R CB -0.880 29.381 30.300 -0.065 0.000 0.884 301 R HN 0.512 nan 8.270 nan 0.000 0.447 302 F N 1.466 121.329 119.950 -0.146 0.000 2.084 302 F HA -0.054 4.575 4.527 0.171 0.000 0.296 302 F C 1.643 177.352 175.800 -0.151 0.000 1.111 302 F CA 1.866 59.780 58.000 -0.144 0.000 1.224 302 F CB -0.442 38.526 39.000 -0.054 0.000 0.991 302 F HN 0.104 nan 8.300 nan 0.000 0.471 303 E N -0.032 119.998 120.200 -0.283 0.000 2.169 303 E HA -0.342 4.109 4.350 0.169 0.000 0.202 303 E C 2.161 178.518 176.600 -0.404 0.000 1.016 303 E CA 1.790 58.002 56.400 -0.313 0.000 0.817 303 E CB -0.365 29.328 29.700 -0.012 0.000 0.736 303 E HN 0.704 nan 8.360 nan 0.000 0.462 304 E N 0.712 120.746 120.200 -0.277 0.000 2.076 304 E HA -0.141 4.310 4.350 0.169 0.000 0.190 304 E C 2.090 178.517 176.600 -0.288 0.000 0.979 304 E CA 0.371 56.632 56.400 -0.231 0.000 0.807 304 E CB -0.007 29.609 29.700 -0.140 0.000 0.761 304 E HN 0.224 nan 8.360 nan 0.000 0.454 305 L N 0.612 121.637 121.223 -0.330 0.000 2.261 305 L HA -0.153 4.288 4.340 0.169 0.000 0.216 305 L C 1.265 177.906 176.870 -0.383 0.000 1.114 305 L CA 1.261 55.919 54.840 -0.303 0.000 0.777 305 L CB -0.254 41.638 42.059 -0.280 0.000 0.910 305 L HN 0.168 nan 8.230 nan 0.000 0.440 306 N N -1.428 116.878 118.700 -0.657 0.000 2.171 306 N HA 0.184 5.025 4.740 0.169 0.000 0.212 306 N C 1.635 176.605 175.510 -0.901 0.000 1.184 306 N CA 0.461 52.981 53.050 -0.883 0.000 0.888 306 N CB 0.440 38.007 38.487 -1.533 0.000 1.038 306 N HN 0.126 nan 8.380 nan 0.000 0.517 307 A N 1.661 124.129 122.820 -0.587 0.000 1.927 307 A HA -0.283 4.139 4.320 0.169 0.000 0.220 307 A C 1.861 179.327 177.584 -0.197 0.000 1.185 307 A CA 2.153 53.982 52.037 -0.347 0.000 0.639 307 A CB -0.471 18.409 19.000 -0.201 0.000 0.820 307 A HN 0.497 nan 8.150 nan 0.000 0.451 308 D N 0.324 120.623 120.400 -0.169 0.000 2.097 308 D HA -0.147 4.595 4.640 0.169 0.000 0.197 308 D C 1.922 178.204 176.300 -0.031 0.000 0.984 308 D CA 1.390 55.344 54.000 -0.075 0.000 0.826 308 D CB -0.894 39.870 40.800 -0.061 0.000 0.973 308 D HN 0.482 nan 8.370 nan 0.000 0.460 309 L N -0.707 120.487 121.223 -0.048 0.000 2.083 309 L HA -0.137 4.304 4.340 0.169 0.000 0.209 309 L C 2.727 179.732 176.870 0.226 0.000 1.083 309 L CA 0.811 55.708 54.840 0.094 0.000 0.752 309 L CB -0.480 41.695 42.059 0.195 0.000 0.899 309 L HN -0.096 nan 8.230 nan 0.000 0.433 310 F N 0.374 120.286 119.950 -0.063 0.000 2.113 310 F HA -0.163 4.455 4.527 0.152 0.000 0.297 310 F C 2.799 178.563 175.800 -0.059 0.000 1.103 310 F CA 1.161 59.091 58.000 -0.116 0.000 1.248 310 F CB -0.994 37.886 39.000 -0.200 0.000 0.999 310 F HN -0.036 nan 8.300 nan 0.000 0.475 311 R N 0.462 121.053 120.500 0.151 0.000 2.070 311 R HA -0.082 4.359 4.340 0.169 0.000 0.233 311 R C 2.506 178.851 176.300 0.074 0.000 1.137 311 R CA 1.520 57.669 56.100 0.083 0.000 0.945 311 R CB -1.298 29.034 30.300 0.053 0.000 0.845 311 R HN 0.298 nan 8.270 nan 0.000 0.430 312 G N -0.994 107.852 108.800 0.076 0.000 2.581 312 G HA2 -0.348 3.713 3.960 0.169 0.000 0.223 312 G HA3 -0.348 3.713 3.960 0.169 0.000 0.223 312 G C 1.331 176.293 174.900 0.102 0.000 1.094 312 G CA 1.629 46.776 45.100 0.078 0.000 0.736 312 G HN 0.587 nan 8.290 nan 0.000 0.588 313 T N -1.188 113.420 114.554 0.090 0.000 2.995 313 T HA 0.140 4.592 4.350 0.169 0.000 0.269 313 T C 2.264 177.125 174.700 0.270 0.000 1.091 313 T CA 0.537 62.691 62.100 0.090 0.000 1.128 313 T CB -0.159 68.615 68.868 -0.156 0.000 0.891 313 T HN 0.228 nan 8.240 nan 0.000 0.492 314 L N 0.885 122.173 121.223 0.108 0.000 2.465 314 L HA 0.040 4.481 4.340 0.169 0.000 0.224 314 L C 2.123 178.977 176.870 -0.027 0.000 1.145 314 L CA 0.647 55.450 54.840 -0.061 0.000 0.834 314 L CB -0.405 41.506 42.059 -0.248 0.000 0.944 314 L HN 0.232 nan 8.230 nan 0.000 0.451 315 D N 0.411 120.857 120.400 0.076 0.000 2.091 315 D HA -0.097 4.644 4.640 0.169 0.000 0.199 315 D C -0.410 175.941 176.300 0.085 0.000 0.980 315 D CA 1.035 55.081 54.000 0.076 0.000 0.831 315 D CB -1.595 39.252 40.800 0.078 0.000 0.987 315 D HN 0.198 nan 8.370 nan 0.000 0.460 316 P HA -0.112 nan 4.420 nan 0.000 0.217 316 P C 1.765 179.093 177.300 0.047 0.000 1.148 316 P CA 0.660 63.788 63.100 0.046 0.000 0.828 316 P CB 0.087 31.764 31.700 -0.038 0.000 0.783 317 V N -0.059 119.918 119.914 0.105 0.000 2.295 317 V HA -0.261 3.960 4.120 0.169 0.000 0.246 317 V C 2.282 178.444 176.094 0.113 0.000 1.049 317 V CA 1.921 64.290 62.300 0.115 0.000 1.024 317 V CB -1.067 30.776 31.823 0.033 0.000 0.648 317 V HN 0.197 nan 8.190 nan 0.000 0.447 318 E N -0.032 120.214 120.200 0.076 0.000 2.028 318 E HA -0.263 4.188 4.350 0.169 0.000 0.191 318 E C 2.231 178.893 176.600 0.103 0.000 0.988 318 E CA 1.368 57.848 56.400 0.134 0.000 0.799 318 E CB -0.187 29.592 29.700 0.133 0.000 0.755 318 E HN 0.410 nan 8.360 nan 0.000 0.447 319 K N 0.957 121.400 120.400 0.072 0.000 2.152 319 K HA -0.153 4.268 4.320 0.169 0.000 0.206 319 K C 1.770 178.399 176.600 0.049 0.000 1.048 319 K CA 1.362 57.680 56.287 0.051 0.000 0.933 319 K CB -0.128 32.392 32.500 0.032 0.000 0.721 319 K HN 0.126 nan 8.250 nan 0.000 0.447 320 A N 0.065 122.918 122.820 0.055 0.000 1.975 320 A HA 0.042 4.463 4.320 0.169 0.000 0.215 320 A C 2.054 179.690 177.584 0.087 0.000 1.170 320 A CA 0.789 52.860 52.037 0.056 0.000 0.656 320 A CB -0.374 18.652 19.000 0.044 0.000 0.821 320 A HN 0.290 nan 8.150 nan 0.000 0.449 321 L N -1.004 120.293 121.223 0.122 0.000 2.056 321 L HA -0.154 4.287 4.340 0.169 0.000 0.207 321 L C 2.742 179.671 176.870 0.098 0.000 1.078 321 L CA 1.395 56.318 54.840 0.138 0.000 0.749 321 L CB -0.410 41.761 42.059 0.187 0.000 0.901 321 L HN 0.445 nan 8.230 nan 0.000 0.433 322 R N 0.465 121.015 120.500 0.083 0.000 2.127 322 R HA -0.220 4.221 4.340 0.169 0.000 0.228 322 R C 1.805 178.137 176.300 0.053 0.000 1.125 322 R CA 2.333 58.470 56.100 0.061 0.000 0.904 322 R CB -0.324 30.007 30.300 0.052 0.000 0.831 322 R HN 0.266 nan 8.270 nan 0.000 0.431 323 D N -0.372 120.056 120.400 0.048 0.000 2.357 323 D HA -0.135 4.606 4.640 0.169 0.000 0.216 323 D C 0.937 177.264 176.300 0.046 0.000 0.973 323 D CA 1.259 55.284 54.000 0.041 0.000 0.912 323 D CB 0.002 40.823 40.800 0.034 0.000 0.900 323 D HN 0.416 nan 8.370 nan 0.000 0.501 324 A N -0.017 122.837 122.820 0.056 0.000 2.387 324 A HA 0.114 4.535 4.320 0.169 0.000 0.234 324 A C 0.695 178.314 177.584 0.058 0.000 1.253 324 A CA -0.232 51.841 52.037 0.059 0.000 0.894 324 A CB -0.114 18.929 19.000 0.072 0.000 0.963 324 A HN 0.078 nan 8.150 nan 0.000 0.508 325 K N -0.629 119.803 120.400 0.054 0.000 3.078 325 K HA -0.177 4.244 4.320 0.169 0.000 0.261 325 K C -0.768 175.866 176.600 0.056 0.000 0.947 325 K CA 0.844 57.160 56.287 0.049 0.000 0.702 325 K CB -1.834 30.689 32.500 0.039 0.000 1.318 325 K HN 0.562 nan 8.250 nan 0.000 0.473 326 L N 0.120 121.386 121.223 0.072 0.000 2.362 326 L HA 0.423 4.864 4.340 0.169 0.000 0.271 326 L C 0.072 176.993 176.870 0.086 0.000 1.002 326 L CA -1.273 53.617 54.840 0.084 0.000 0.818 326 L CB 1.694 43.819 42.059 0.108 0.000 1.298 326 L HN -0.045 nan 8.230 nan 0.000 0.420 327 D N 0.881 121.322 120.400 0.069 0.000 2.264 327 D HA 0.108 4.850 4.640 0.169 0.000 0.249 327 D C 0.827 177.171 176.300 0.074 0.000 1.070 327 D CA -0.387 53.641 54.000 0.047 0.000 0.912 327 D CB 1.722 42.531 40.800 0.015 0.000 1.193 327 D HN 0.488 nan 8.370 nan 0.000 0.427 328 K N -0.577 119.845 120.400 0.038 0.000 2.442 328 K HA -0.119 4.302 4.320 0.169 0.000 0.198 328 K C 1.104 177.790 176.600 0.143 0.000 1.044 328 K CA 1.123 57.468 56.287 0.097 0.000 0.948 328 K CB -0.037 32.317 32.500 -0.243 0.000 0.762 328 K HN 0.214 nan 8.250 nan 0.000 0.472 329 S N 0.189 115.908 115.700 0.033 0.000 2.562 329 S HA -0.005 4.567 4.470 0.169 0.000 0.221 329 S C 1.551 176.129 174.600 -0.038 0.000 0.975 329 S CA 0.001 58.203 58.200 0.002 0.000 0.918 329 S CB 0.071 63.249 63.200 -0.037 0.000 0.772 329 S HN 0.434 nan 8.310 nan 0.000 0.531 330 Q N 0.315 120.116 119.800 0.001 0.000 2.392 330 Q HA 0.287 4.728 4.340 0.169 0.000 0.203 330 Q C -0.264 175.714 176.000 -0.037 0.000 0.917 330 Q CA 0.038 55.816 55.803 -0.042 0.000 0.939 330 Q CB 0.176 28.954 28.738 0.067 0.000 1.063 330 Q HN 0.468 nan 8.270 nan 0.000 0.516 331 I N 1.780 122.386 120.570 0.059 0.000 2.436 331 I HA -0.056 4.215 4.170 0.169 0.000 0.289 331 I C 1.211 177.302 176.117 -0.044 0.000 1.083 331 I CA 0.615 61.968 61.300 0.088 0.000 1.372 331 I CB 0.248 38.301 38.000 0.087 0.000 1.408 331 I HN 0.268 nan 8.210 nan 0.000 0.516 332 H N 3.811 122.868 119.070 -0.022 0.000 2.448 332 H HA 0.168 4.825 4.556 0.167 0.000 0.292 332 H C -0.209 175.077 175.328 -0.070 0.000 1.035 332 H CA 0.515 56.542 56.048 -0.035 0.000 1.349 332 H CB 1.032 30.776 29.762 -0.030 0.000 1.425 332 H HN 0.527 nan 8.280 nan 0.000 0.539 333 D N 0.363 120.780 120.400 0.028 0.000 2.859 333 D HA 0.349 5.091 4.640 0.169 0.000 0.223 333 D C -0.670 175.541 176.300 -0.148 0.000 1.218 333 D CA -0.378 53.582 54.000 -0.068 0.000 0.850 333 D CB 2.970 43.742 40.800 -0.045 0.000 1.656 333 D HN -0.002 nan 8.370 nan 0.000 0.484 334 I N 1.472 121.917 120.570 -0.209 0.000 2.406 334 I HA 0.378 4.649 4.170 0.169 0.000 0.290 334 I C -0.418 175.564 176.117 -0.226 0.000 0.999 334 I CA -0.915 60.237 61.300 -0.247 0.000 1.124 334 I CB 2.147 39.940 38.000 -0.344 0.000 1.289 334 I HN -0.084 nan 8.210 nan 0.000 0.441 335 V N 7.141 126.954 119.914 -0.168 0.000 2.487 335 V HA 0.445 4.667 4.120 0.169 0.000 0.298 335 V C -0.182 175.883 176.094 -0.048 0.000 1.028 335 V CA -0.575 61.599 62.300 -0.211 0.000 0.860 335 V CB 2.046 33.768 31.823 -0.169 0.000 0.991 335 V HN 0.472 nan 8.190 nan 0.000 0.427 336 L N 6.190 127.391 121.223 -0.038 0.000 2.272 336 L HA 0.803 5.244 4.340 0.169 0.000 0.289 336 L C -0.188 176.766 176.870 0.140 0.000 1.032 336 L CA -0.632 54.269 54.840 0.101 0.000 0.810 336 L CB 1.565 43.658 42.059 0.057 0.000 1.205 336 L HN 0.612 nan 8.230 nan 0.000 0.422 337 V N -0.155 119.863 119.914 0.172 0.000 3.141 337 V HA 1.051 5.273 4.120 0.169 0.000 0.312 337 V C 0.021 176.197 176.094 0.136 0.000 1.157 337 V CA -0.330 62.052 62.300 0.136 0.000 1.041 337 V CB 1.598 33.486 31.823 0.107 0.000 1.071 337 V HN 0.975 nan 8.190 nan 0.000 0.441 338 G N 0.714 109.576 108.800 0.103 0.000 2.999 338 G HA2 0.197 4.258 3.960 0.169 0.000 0.686 338 G HA3 0.197 4.258 3.960 0.169 0.000 0.686 338 G C 0.628 175.591 174.900 0.105 0.000 1.057 338 G CA -0.098 45.063 45.100 0.102 0.000 0.784 338 G HN 2.212 nan 8.290 nan 0.000 0.575 339 G N 0.314 109.161 108.800 0.077 0.000 2.653 339 G HA2 0.145 4.207 3.960 0.169 0.000 0.212 339 G HA3 0.145 4.207 3.960 0.169 0.000 0.212 339 G C 1.696 176.652 174.900 0.093 0.000 1.138 339 G CA 1.700 46.837 45.100 0.062 0.000 0.782 339 G HN 1.106 nan 8.290 nan 0.000 0.535 340 S N 0.026 115.810 115.700 0.138 0.000 2.478 340 S HA -0.062 4.509 4.470 0.169 0.000 0.222 340 S C 2.550 177.223 174.600 0.122 0.000 1.008 340 S CA 1.133 59.440 58.200 0.179 0.000 0.928 340 S CB -0.066 63.308 63.200 0.291 0.000 0.781 340 S HN 0.657 nan 8.310 nan 0.000 0.518 341 T N 0.406 115.043 114.554 0.139 0.000 3.139 341 T HA 0.043 4.494 4.350 0.169 0.000 0.267 341 T C 1.367 176.080 174.700 0.022 0.000 1.164 341 T CA 0.554 62.719 62.100 0.109 0.000 1.075 341 T CB -0.336 68.636 68.868 0.172 0.000 0.904 341 T HN 0.241 nan 8.240 nan 0.000 0.540 342 R N 0.122 120.639 120.500 0.029 0.000 2.316 342 R HA 0.269 4.711 4.340 0.169 0.000 0.202 342 R C 0.333 176.621 176.300 -0.021 0.000 1.029 342 R CA 0.208 56.312 56.100 0.007 0.000 1.018 342 R CB -0.261 30.050 30.300 0.018 0.000 0.888 342 R HN 0.494 nan 8.270 nan 0.000 0.471 343 I N 2.160 122.698 120.570 -0.053 0.000 2.452 343 I HA 0.036 4.307 4.170 0.169 0.000 0.287 343 I C -1.570 174.458 176.117 -0.149 0.000 1.079 343 I CA -1.909 59.332 61.300 -0.099 0.000 1.387 343 I CB 1.291 39.149 38.000 -0.236 0.000 1.404 343 I HN -0.177 nan 8.210 nan 0.000 0.522 344 P HA -0.165 nan 4.420 nan 0.000 0.215 344 P C 1.474 178.703 177.300 -0.117 0.000 1.157 344 P CA 0.946 63.998 63.100 -0.081 0.000 0.859 344 P CB 0.190 31.872 31.700 -0.030 0.000 0.786 345 K N 0.246 120.573 120.400 -0.120 0.000 2.152 345 K HA -0.125 4.296 4.320 0.169 0.000 0.206 345 K C 1.941 178.396 176.600 -0.242 0.000 1.048 345 K CA 1.361 57.575 56.287 -0.122 0.000 0.933 345 K CB -1.326 31.168 32.500 -0.010 0.000 0.721 345 K HN 0.067 nan 8.250 nan 0.000 0.447 346 I N 0.635 120.941 120.570 -0.441 0.000 2.252 346 I HA -0.314 3.957 4.170 0.169 0.000 0.245 346 I C 2.267 178.195 176.117 -0.314 0.000 1.102 346 I CA 1.421 62.456 61.300 -0.442 0.000 1.385 346 I CB -0.165 37.524 38.000 -0.517 0.000 1.064 346 I HN 0.337 nan 8.210 nan 0.000 0.414 347 Q N 0.283 119.938 119.800 -0.241 0.000 2.167 347 Q HA -0.263 4.179 4.340 0.169 0.000 0.202 347 Q C 2.101 178.024 176.000 -0.128 0.000 0.970 347 Q CA 1.375 57.065 55.803 -0.188 0.000 0.855 347 Q CB -0.200 28.462 28.738 -0.128 0.000 0.911 347 Q HN 0.449 nan 8.270 nan 0.000 0.438 348 K N 1.408 121.746 120.400 -0.103 0.000 2.031 348 K HA -0.106 4.316 4.320 0.169 0.000 0.205 348 K C 1.996 178.578 176.600 -0.030 0.000 1.049 348 K CA 0.686 56.942 56.287 -0.052 0.000 0.939 348 K CB -0.085 32.392 32.500 -0.038 0.000 0.717 348 K HN 0.081 nan 8.250 nan 0.000 0.438 349 L N 0.761 121.954 121.223 -0.050 0.000 2.013 349 L HA -0.222 4.220 4.340 0.169 0.000 0.212 349 L C 2.500 179.392 176.870 0.036 0.000 1.073 349 L CA 0.852 55.688 54.840 -0.008 0.000 0.753 349 L CB -0.480 41.558 42.059 -0.035 0.000 0.890 349 L HN 0.244 nan 8.230 nan 0.000 0.432 350 L N -0.502 120.695 121.223 -0.045 0.000 2.056 350 L HA -0.220 4.221 4.340 0.169 0.000 0.207 350 L C 2.600 179.597 176.870 0.212 0.000 1.078 350 L CA 1.654 56.517 54.840 0.039 0.000 0.749 350 L CB -0.520 41.406 42.059 -0.221 0.000 0.901 350 L HN 0.275 nan 8.230 nan 0.000 0.433 351 Q N -0.962 118.888 119.800 0.084 0.000 2.046 351 Q HA -0.209 4.232 4.340 0.169 0.000 0.200 351 Q C 1.699 177.771 176.000 0.120 0.000 0.975 351 Q CA 1.919 57.778 55.803 0.093 0.000 0.836 351 Q CB 0.050 28.799 28.738 0.019 0.000 0.896 351 Q HN 0.442 nan 8.270 nan 0.000 0.428 352 D N -0.198 120.255 120.400 0.088 0.000 2.097 352 D HA -0.151 4.591 4.640 0.169 0.000 0.197 352 D C 1.467 177.808 176.300 0.069 0.000 0.984 352 D CA 0.869 54.906 54.000 0.063 0.000 0.826 352 D CB -0.398 40.428 40.800 0.042 0.000 0.973 352 D HN 0.252 nan 8.370 nan 0.000 0.460 353 F N 0.614 120.538 119.950 -0.044 0.000 2.063 353 F HA -0.205 4.435 4.527 0.188 0.000 0.298 353 F C 1.212 176.855 175.800 -0.263 0.000 1.109 353 F CA 1.313 59.220 58.000 -0.155 0.000 1.212 353 F CB -0.332 38.560 39.000 -0.181 0.000 0.973 353 F HN -0.147 nan 8.300 nan 0.000 0.480 354 F N 1.952 122.006 119.950 0.174 0.000 2.859 354 F HA 0.161 4.784 4.527 0.161 0.000 0.315 354 F C 0.481 176.262 175.800 -0.031 0.000 1.207 354 F CA -0.124 57.902 58.000 0.044 0.000 1.370 354 F CB -1.614 37.454 39.000 0.114 0.000 1.314 354 F HN -0.001 nan 8.300 nan 0.000 0.555 355 N N 1.262 119.957 118.700 -0.008 0.000 2.698 355 N HA -0.225 4.616 4.740 0.169 0.000 0.258 355 N C 1.192 176.710 175.510 0.013 0.000 0.978 355 N CA 1.008 54.041 53.050 -0.028 0.000 0.777 355 N CB -0.999 37.447 38.487 -0.068 0.000 0.907 355 N HN 0.730 nan 8.380 nan 0.000 0.543 356 G N -1.173 107.647 108.800 0.033 0.000 2.234 356 G HA2 -0.427 3.634 3.960 0.169 0.000 0.260 356 G HA3 -0.427 3.634 3.960 0.169 0.000 0.260 356 G C 0.280 175.198 174.900 0.030 0.000 0.987 356 G CA 0.561 45.675 45.100 0.024 0.000 0.625 356 G HN 0.683 nan 8.290 nan 0.000 0.532 357 K N 1.626 122.060 120.400 0.056 0.000 2.524 357 K HA 0.287 4.709 4.320 0.169 0.000 0.279 357 K C 1.086 177.691 176.600 0.007 0.000 0.993 357 K CA 0.425 56.734 56.287 0.037 0.000 1.030 357 K CB 0.310 32.852 32.500 0.070 0.000 0.891 357 K HN 0.473 nan 8.250 nan 0.000 0.488 358 E N 3.498 123.687 120.200 -0.018 0.000 2.442 358 E HA 0.056 4.507 4.350 0.169 0.000 0.260 358 E C -0.462 176.093 176.600 -0.074 0.000 1.148 358 E CA 0.271 56.648 56.400 -0.038 0.000 0.976 358 E CB 0.187 29.865 29.700 -0.037 0.000 0.967 358 E HN 0.391 nan 8.360 nan 0.000 0.454 359 L N 1.045 122.215 121.223 -0.088 0.000 2.386 359 L HA 0.412 4.853 4.340 0.169 0.000 0.271 359 L C -0.303 176.472 176.870 -0.160 0.000 0.993 359 L CA -1.073 53.686 54.840 -0.134 0.000 0.819 359 L CB 1.562 43.547 42.059 -0.124 0.000 1.294 359 L HN 0.362 nan 8.230 nan 0.000 0.414 360 N N 3.590 122.126 118.700 -0.273 0.000 2.408 360 N HA 0.154 4.995 4.740 0.169 0.000 0.257 360 N C 0.281 175.533 175.510 -0.430 0.000 1.064 360 N CA -0.026 52.748 53.050 -0.460 0.000 0.952 360 N CB 1.405 39.346 38.487 -0.909 0.000 1.093 360 N HN 0.711 nan 8.380 nan 0.000 0.490 361 K N -0.921 119.432 120.400 -0.079 0.000 2.613 361 K HA 0.046 4.467 4.320 0.169 0.000 0.209 361 K C 0.787 177.499 176.600 0.186 0.000 1.556 361 K CA -0.131 56.207 56.287 0.085 0.000 1.017 361 K CB -0.240 32.261 32.500 0.002 0.000 1.291 361 K HN 0.207 nan 8.250 nan 0.000 0.629 362 S N 1.288 117.119 115.700 0.219 0.000 2.419 362 S HA -0.011 4.560 4.470 0.169 0.000 0.233 362 S C 1.130 175.745 174.600 0.025 0.000 1.016 362 S CA 0.289 58.554 58.200 0.109 0.000 0.974 362 S CB -0.649 62.602 63.200 0.086 0.000 0.786 362 S HN 0.286 nan 8.310 nan 0.000 0.492 363 I N 3.041 123.579 120.570 -0.054 0.000 2.634 363 I HA 0.041 4.312 4.170 0.169 0.000 0.284 363 I C 0.707 176.791 176.117 -0.054 0.000 1.124 363 I CA -0.405 60.750 61.300 -0.242 0.000 1.417 363 I CB 0.260 37.834 38.000 -0.711 0.000 1.396 363 I HN 0.158 nan 8.210 nan 0.000 0.571 364 N N 8.918 127.596 118.700 -0.036 0.000 2.315 364 N HA -0.045 4.796 4.740 0.169 0.000 0.270 364 N C -1.575 173.947 175.510 0.019 0.000 1.329 364 N CA -0.914 52.139 53.050 0.004 0.000 0.860 364 N CB 0.950 39.443 38.487 0.011 0.000 1.095 364 N HN 0.317 nan 8.380 nan 0.000 0.487 365 P HA -0.093 nan 4.420 nan 0.000 0.220 365 P C 0.303 177.634 177.300 0.051 0.000 1.148 365 P CA 1.055 64.194 63.100 0.065 0.000 0.803 365 P CB 0.410 32.156 31.700 0.076 0.000 0.782 366 D N -0.024 120.391 120.400 0.024 0.000 2.269 366 D HA -0.078 4.663 4.640 0.169 0.000 0.208 366 D C 1.609 177.918 176.300 0.016 0.000 0.963 366 D CA 0.964 54.967 54.000 0.006 0.000 0.864 366 D CB 0.134 40.908 40.800 -0.043 0.000 0.936 366 D HN 0.422 nan 8.370 nan 0.000 0.505 367 E N 0.136 120.353 120.200 0.028 0.000 2.399 367 E HA 0.189 4.640 4.350 0.169 0.000 0.205 367 E C 1.991 178.641 176.600 0.084 0.000 0.906 367 E CA 0.086 56.515 56.400 0.049 0.000 0.998 367 E CB 0.355 30.086 29.700 0.053 0.000 1.002 367 E HN 0.037 nan 8.360 nan 0.000 0.501 368 A N 1.445 124.293 122.820 0.048 0.000 1.958 368 A HA -0.197 4.225 4.320 0.169 0.000 0.221 368 A C 2.427 180.049 177.584 0.064 0.000 1.178 368 A CA 1.391 53.432 52.037 0.006 0.000 0.642 368 A CB -0.779 18.215 19.000 -0.012 0.000 0.816 368 A HN 0.110 nan 8.150 nan 0.000 0.453 369 V N -0.461 119.488 119.914 0.058 0.000 2.295 369 V HA -0.250 3.971 4.120 0.169 0.000 0.246 369 V C 3.043 179.166 176.094 0.050 0.000 1.049 369 V CA 2.063 64.386 62.300 0.038 0.000 1.024 369 V CB -1.174 30.655 31.823 0.011 0.000 0.648 369 V HN 0.639 nan 8.190 nan 0.000 0.447 370 A N -1.540 121.316 122.820 0.060 0.000 1.969 370 A HA -0.230 4.191 4.320 0.169 0.000 0.218 370 A C 2.117 179.750 177.584 0.081 0.000 1.169 370 A CA 1.712 53.779 52.037 0.050 0.000 0.635 370 A CB -0.756 18.263 19.000 0.033 0.000 0.810 370 A HN 0.631 nan 8.150 nan 0.000 0.445 371 Y N 0.546 120.832 120.300 -0.024 0.000 2.081 371 Y HA -0.228 4.423 4.550 0.169 0.000 0.280 371 Y C 2.533 178.425 175.900 -0.014 0.000 1.163 371 Y CA 1.852 59.941 58.100 -0.019 0.000 1.135 371 Y CB -0.478 37.951 38.460 -0.051 0.000 0.970 371 Y HN 0.299 nan 8.280 nan 0.000 0.498 372 G N -0.948 108.018 108.800 0.276 0.000 2.403 372 G HA2 -0.193 3.868 3.960 0.169 0.000 0.216 372 G HA3 -0.193 3.868 3.960 0.169 0.000 0.216 372 G C 1.741 176.664 174.900 0.038 0.000 1.154 372 G CA 0.693 45.880 45.100 0.146 0.000 0.784 372 G HN 0.589 nan 8.290 nan 0.000 0.538 373 A N 1.194 124.026 122.820 0.019 0.000 1.908 373 A HA 0.241 4.662 4.320 0.169 0.000 0.218 373 A C 2.768 180.341 177.584 -0.018 0.000 1.181 373 A CA 2.288 54.316 52.037 -0.015 0.000 0.627 373 A CB -0.676 18.314 19.000 -0.017 0.000 0.818 373 A HN 0.712 nan 8.150 nan 0.000 0.445 374 A N -0.851 121.963 122.820 -0.010 0.000 1.929 374 A HA 0.107 4.528 4.320 0.169 0.000 0.216 374 A C 2.205 179.773 177.584 -0.027 0.000 1.176 374 A CA 1.416 53.445 52.037 -0.013 0.000 0.628 374 A CB -0.854 18.133 19.000 -0.021 0.000 0.816 374 A HN 0.335 nan 8.150 nan 0.000 0.444 375 V N -0.006 119.870 119.914 -0.063 0.000 2.282 375 V HA -0.323 3.898 4.120 0.169 0.000 0.249 375 V C 2.806 178.777 176.094 -0.206 0.000 1.057 375 V CA 2.592 64.760 62.300 -0.221 0.000 1.032 375 V CB -0.615 31.137 31.823 -0.119 0.000 0.645 375 V HN 0.741 nan 8.190 nan 0.000 0.447 376 Q N -0.041 119.698 119.800 -0.101 0.000 2.083 376 Q HA -0.034 4.407 4.340 0.169 0.000 0.198 376 Q C 2.125 178.085 176.000 -0.068 0.000 0.969 376 Q CA 1.876 57.631 55.803 -0.080 0.000 0.838 376 Q CB -0.587 28.116 28.738 -0.058 0.000 0.900 376 Q HN 0.583 nan 8.270 nan 0.000 0.436 377 A N 0.517 123.306 122.820 -0.051 0.000 1.986 377 A HA -0.173 4.248 4.320 0.169 0.000 0.220 377 A C 2.276 179.841 177.584 -0.032 0.000 1.171 377 A CA 1.969 53.987 52.037 -0.032 0.000 0.640 377 A CB -1.214 17.776 19.000 -0.017 0.000 0.811 377 A HN 0.535 nan 8.150 nan 0.000 0.451 378 A N -0.046 122.743 122.820 -0.051 0.000 1.883 378 A HA -0.127 4.295 4.320 0.169 0.000 0.217 378 A C 2.099 179.645 177.584 -0.064 0.000 1.186 378 A CA 1.680 53.685 52.037 -0.053 0.000 0.624 378 A CB -0.634 18.293 19.000 -0.121 0.000 0.822 378 A HN 0.505 nan 8.150 nan 0.000 0.444 379 I N -0.591 119.923 120.570 -0.093 0.000 2.179 379 I HA -0.196 4.075 4.170 0.169 0.000 0.242 379 I C 1.414 177.510 176.117 -0.035 0.000 1.088 379 I CA 0.741 62.002 61.300 -0.065 0.000 1.357 379 I CB -0.203 37.757 38.000 -0.067 0.000 1.051 379 I HN 0.156 nan 8.210 nan 0.000 0.409 380 L N 0.223 121.427 121.223 -0.032 0.000 2.675 380 L HA 0.111 4.553 4.340 0.169 0.000 0.239 380 L C 1.178 178.041 176.870 -0.012 0.000 1.151 380 L CA 0.755 55.584 54.840 -0.019 0.000 0.905 380 L CB -1.723 40.325 42.059 -0.019 0.000 1.057 380 L HN 0.083 nan 8.230 nan 0.000 0.435 381 S N 0.000 115.693 115.700 -0.012 0.000 2.498 381 S HA 0.000 4.571 4.470 0.169 0.000 0.327 381 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 381 S CB 0.000 63.201 63.200 0.001 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517