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 2gls_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.544 174.600 -0.093 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 A N 1.212 123.841 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.412 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.403 0.000 1.187 2 A CA 1.756 53.317 52.037 -0.792 0.000 0.614 2 A CB -1.245 17.113 19.000 -1.070 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.212 119.857 120.200 -0.218 0.000 2.136 3 E HA -0.287 4.057 4.350 -0.009 0.000 0.202 3 E C 1.725 178.289 176.600 -0.061 0.000 1.019 3 E CA 1.987 58.328 56.400 -0.098 0.000 0.819 3 E CB -0.681 28.995 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.516 119.509 119.070 -0.127 0.000 2.267 4 H HA -0.047 4.504 4.556 -0.009 0.000 0.302 4 H C 2.223 177.512 175.328 -0.065 0.000 1.056 4 H CA 1.963 57.963 56.048 -0.081 0.000 1.269 4 H CB -0.613 29.109 29.762 -0.068 0.000 1.385 4 H HN -0.061 nan 8.280 nan 0.000 0.501 5 V N 0.953 120.776 119.914 -0.151 0.000 2.257 5 V HA -0.370 3.744 4.120 -0.009 0.000 0.257 5 V C 2.808 178.799 176.094 -0.171 0.000 1.077 5 V CA 2.002 64.219 62.300 -0.139 0.000 1.063 5 V CB -0.884 30.874 31.823 -0.109 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.292 121.409 121.223 -0.176 0.000 1.997 6 L HA -0.294 4.040 4.340 -0.009 0.000 0.227 6 L C 2.829 179.632 176.870 -0.113 0.000 1.087 6 L CA 3.237 58.013 54.840 -0.107 0.000 0.797 6 L CB -1.920 40.067 42.059 -0.120 0.000 0.902 6 L HN 0.794 nan 8.230 nan 0.000 0.441 7 T N -2.386 112.060 114.554 -0.181 0.000 2.502 7 T HA -0.378 3.966 4.350 -0.009 0.000 0.258 7 T C 1.909 176.519 174.700 -0.150 0.000 1.146 7 T CA 2.207 64.211 62.100 -0.160 0.000 1.208 7 T CB -0.666 68.127 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.102 119.548 119.600 -0.257 0.000 2.211 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.244 8 M C 2.089 178.436 176.300 0.078 0.000 1.077 8 M CA 2.035 57.291 55.300 -0.074 0.000 1.053 8 M CB -0.517 32.000 32.600 -0.140 0.000 1.347 8 M HN 0.351 nan 8.290 nan 0.000 0.395 9 L N 0.516 121.742 121.223 0.005 0.000 2.079 9 L HA -0.256 4.078 4.340 -0.009 0.000 0.210 9 L C 2.009 178.897 176.870 0.030 0.000 1.081 9 L CA 1.951 56.812 54.840 0.036 0.000 0.752 9 L CB -1.184 40.894 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.563 117.133 118.700 -0.006 0.000 2.432 10 N HA -0.101 4.633 4.740 -0.009 0.000 0.174 10 N C 1.607 177.082 175.510 -0.059 0.000 1.037 10 N CA 0.206 53.242 53.050 -0.023 0.000 0.892 10 N CB 0.066 38.535 38.487 -0.030 0.000 1.049 10 N HN 0.140 nan 8.380 nan 0.000 0.442 11 E N 1.446 121.589 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.155 4.350 -0.009 0.000 0.202 11 E C 1.175 177.543 176.600 -0.386 0.000 1.019 11 E CA 1.571 57.811 56.400 -0.267 0.000 0.819 11 E CB -0.215 29.304 29.700 -0.301 0.000 0.739 11 E HN 0.577 nan 8.360 nan 0.000 0.458 12 H N -2.456 116.597 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.737 176.053 175.328 -0.020 0.000 1.031 12 H CA 0.624 56.659 56.048 -0.021 0.000 1.202 12 H CB 1.272 31.023 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.084 120.154 120.200 0.064 0.000 3.859 13 E HA -0.220 4.124 4.350 -0.009 0.000 0.180 13 E C 0.368 176.980 176.600 0.020 0.000 1.098 13 E CA 1.349 57.766 56.400 0.028 0.000 2.483 13 E CB -1.115 28.603 29.700 0.030 0.000 1.694 13 E HN 0.219 nan 8.360 nan 0.000 0.488 14 V N 0.922 120.854 119.914 0.029 0.000 3.855 14 V HA -0.002 4.112 4.120 -0.009 0.000 0.547 14 V C -1.019 175.032 176.094 -0.072 0.000 0.694 14 V CA 1.844 64.143 62.300 -0.002 0.000 2.115 14 V CB 0.147 31.986 31.823 0.026 0.000 2.500 14 V HN 0.899 nan 8.190 nan 0.000 0.522 15 K N 4.418 124.733 120.400 -0.141 0.000 2.578 15 K HA 0.718 5.032 4.320 -0.009 0.000 0.269 15 K C -0.527 175.926 176.600 -0.245 0.000 0.941 15 K CA -0.094 55.947 56.287 -0.409 0.000 0.847 15 K CB 0.748 32.741 32.500 -0.846 0.000 1.397 15 K HN 1.897 nan 8.250 nan 0.000 0.422 16 F N -1.165 118.790 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.513 175.314 175.800 0.046 0.000 1.287 16 F CA -0.502 57.524 58.000 0.044 0.000 0.912 16 F CB -0.493 38.626 39.000 0.198 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.754 122.819 119.914 0.252 0.000 2.739 17 V HA 0.508 4.622 4.120 -0.009 0.000 0.293 17 V C -0.993 175.188 176.094 0.143 0.000 1.199 17 V CA 0.483 62.919 62.300 0.227 0.000 0.931 17 V CB 1.548 33.510 31.823 0.231 0.000 1.052 17 V HN 1.082 nan 8.190 nan 0.000 0.441 18 D N 5.377 125.650 120.400 -0.212 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.331 175.920 176.300 -1.186 0.000 1.440 18 D CA 0.351 53.568 54.000 -1.305 0.000 1.003 18 D CB -0.057 40.221 40.800 -0.870 0.000 2.941 18 D HN 1.393 nan 8.370 nan 0.000 0.201 19 L N 3.254 124.047 121.223 -0.717 0.000 3.819 19 L HA 0.021 4.355 4.340 -0.009 0.000 0.439 19 L C 0.158 176.816 176.870 -0.353 0.000 0.914 19 L CA 1.180 55.749 54.840 -0.451 0.000 0.756 19 L CB -0.908 40.941 42.059 -0.351 0.000 1.225 19 L HN 0.759 nan 8.230 nan 0.000 0.806 20 R N 3.396 123.814 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.178 4.340 -0.009 0.000 0.430 20 R C -0.819 175.597 176.300 0.193 0.000 1.355 20 R CA 1.043 57.123 56.100 -0.034 0.000 1.047 20 R CB -1.324 28.845 30.300 -0.219 0.000 3.187 20 R HN 0.887 nan 8.270 nan 0.000 0.514 21 F N -0.674 119.273 119.950 -0.005 0.000 1.897 21 F HA 0.000 4.522 4.527 -0.009 0.000 0.235 21 F C 0.817 176.596 175.800 -0.036 0.000 1.286 21 F CA 0.028 58.014 58.000 -0.023 0.000 1.175 21 F CB 0.210 39.201 39.000 -0.015 0.000 2.109 21 F HN 0.541 nan 8.300 nan 0.000 0.103 22 T N 1.455 116.093 114.554 0.140 0.000 2.652 22 T HA 0.371 4.716 4.350 -0.009 0.000 0.319 22 T C -1.362 173.394 174.700 0.094 0.000 1.029 22 T CA 0.316 62.438 62.100 0.036 0.000 0.990 22 T CB 0.497 69.359 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.061 119.398 120.400 0.098 0.000 2.414 23 D HA 0.131 4.765 4.640 -0.009 0.000 0.187 23 D C -0.429 175.943 176.300 0.121 0.000 1.255 23 D CA -0.634 53.439 54.000 0.121 0.000 0.825 23 D CB -0.652 40.234 40.800 0.144 0.000 1.912 23 D HN 0.423 nan 8.370 nan 0.000 0.530 24 T N 1.565 116.178 114.554 0.098 0.000 2.636 24 T HA -0.039 4.305 4.350 -0.009 0.000 0.348 24 T C 1.555 176.319 174.700 0.107 0.000 1.076 24 T CA -0.346 61.807 62.100 0.090 0.000 1.064 24 T CB 0.644 69.555 68.868 0.071 0.000 0.995 24 T HN 0.318 nan 8.240 nan 0.000 0.547 25 K N 0.797 121.259 120.400 0.103 0.000 2.281 25 K HA -0.064 4.251 4.320 -0.009 0.000 0.203 25 K C 2.135 178.836 176.600 0.169 0.000 1.046 25 K CA 1.422 57.803 56.287 0.155 0.000 0.938 25 K CB -1.005 31.595 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.143 108.725 108.800 0.113 0.000 2.664 26 G HA2 0.035 3.990 3.960 -0.009 0.000 0.216 26 G HA3 0.035 3.990 3.960 -0.009 0.000 0.216 26 G C 0.044 174.984 174.900 0.068 0.000 1.243 26 G CA 0.072 45.227 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.459 119.978 120.400 0.061 0.000 2.774 27 K HA 0.129 4.444 4.320 -0.009 0.000 0.283 27 K C -1.244 175.392 176.600 0.060 0.000 1.050 27 K CA -0.719 55.596 56.287 0.045 0.000 0.872 27 K CB 1.888 34.407 32.500 0.031 0.000 1.434 27 K HN 0.326 nan 8.250 nan 0.000 0.372 28 E N 1.831 122.070 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.122 175.514 176.600 0.060 0.000 0.676 28 E CA 1.528 57.973 56.400 0.075 0.000 1.332 28 E CB 0.324 30.080 29.700 0.093 0.000 0.549 28 E HN 0.316 nan 8.360 nan 0.000 0.403 29 Q N 1.428 121.266 119.800 0.063 0.000 2.522 29 Q HA 0.401 4.735 4.340 -0.009 0.000 0.285 29 Q C -1.192 174.842 176.000 0.057 0.000 0.982 29 Q CA -0.645 55.163 55.803 0.008 0.000 0.805 29 Q CB 1.967 30.716 28.738 0.017 0.000 1.457 29 Q HN 0.814 nan 8.270 nan 0.000 0.394 30 H N -2.438 116.625 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.490 173.785 175.328 -0.088 0.000 1.270 30 H CA -0.886 55.085 56.048 -0.128 0.000 1.118 30 H CB 1.074 30.628 29.762 -0.346 0.000 1.861 30 H HN 0.303 nan 8.280 nan 0.000 0.544 31 V N 0.805 120.848 119.914 0.216 0.000 3.012 31 V HA 0.530 4.645 4.120 -0.009 0.000 0.307 31 V C -0.660 175.440 176.094 0.009 0.000 1.166 31 V CA -0.653 61.785 62.300 0.231 0.000 0.974 31 V CB 2.405 34.376 31.823 0.245 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.973 119.521 114.554 -0.010 0.000 2.797 32 T HA 0.630 4.974 4.350 -0.009 0.000 0.279 32 T C -0.652 174.065 174.700 0.030 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.082 0.000 0.979 32 T CB 1.337 70.063 68.868 -0.237 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.739 125.369 120.570 0.101 0.000 2.404 33 I HA 0.385 4.549 4.170 -0.009 0.000 0.293 33 I C -2.284 173.882 176.117 0.081 0.000 0.992 33 I CA -3.109 58.227 61.300 0.060 0.000 1.149 33 I CB 1.982 39.995 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.054 nan 4.420 nan 0.000 0.266 34 P C 0.547 177.665 177.300 -0.302 0.000 1.195 34 P CA -0.016 63.007 63.100 -0.130 0.000 0.768 34 P CB 0.621 32.078 31.700 -0.406 0.000 0.838 35 A N 3.846 126.491 122.820 -0.292 0.000 1.915 35 A HA -0.287 4.028 4.320 -0.009 0.000 0.220 35 A C 1.513 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.319 54.247 52.037 -0.182 0.000 0.647 35 A CB -2.048 16.848 19.000 -0.174 0.000 0.825 35 A HN 0.809 nan 8.150 nan 0.000 0.456 36 H N -2.159 116.870 119.070 -0.067 0.000 4.542 36 H HA -0.050 4.501 4.556 -0.009 0.000 0.293 36 H C 1.448 176.718 175.328 -0.097 0.000 0.934 36 H CA 0.491 56.504 56.048 -0.059 0.000 0.795 36 H CB -0.471 29.263 29.762 -0.047 0.000 2.058 36 H HN 0.382 nan 8.280 nan 0.000 1.431 37 Q N -1.004 118.842 119.800 0.077 0.000 1.760 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.155 37 Q C 0.450 176.265 176.000 -0.308 0.000 0.873 37 Q CA 1.591 57.328 55.803 -0.109 0.000 1.619 37 Q CB -1.822 26.797 28.738 -0.197 0.000 1.927 37 Q HN 0.378 nan 8.270 nan 0.000 0.695 38 V N 2.630 122.355 119.914 -0.314 0.000 2.686 38 V HA 0.196 4.311 4.120 -0.009 0.000 0.295 38 V C 1.101 177.259 176.094 0.106 0.000 1.055 38 V CA 0.947 63.055 62.300 -0.319 0.000 1.050 38 V CB 1.058 32.848 31.823 -0.055 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.673 121.624 118.700 0.418 0.000 3.361 39 N HA 0.232 4.966 4.740 -0.009 0.000 0.153 39 N C -0.327 175.430 175.510 0.412 0.000 1.094 39 N CA -0.093 53.166 53.050 0.348 0.000 2.730 39 N CB -0.383 38.212 38.487 0.179 0.000 1.175 39 N HN 1.293 nan 8.380 nan 0.000 0.776 40 A N 0.053 123.283 122.820 0.684 0.000 2.431 40 A HA 0.056 4.370 4.320 -0.009 0.000 0.685 40 A C 0.638 178.385 177.584 0.272 0.000 0.140 40 A CA 1.394 53.681 52.037 0.416 0.000 0.038 40 A CB -1.286 17.847 19.000 0.221 0.000 3.966 40 A HN 0.933 nan 8.150 nan 0.000 0.547 41 E N 0.257 120.578 120.200 0.202 0.000 3.597 41 E HA -0.205 4.139 4.350 -0.009 0.000 0.153 41 E C 0.869 177.532 176.600 0.105 0.000 0.891 41 E CA 2.168 58.648 56.400 0.133 0.000 2.817 41 E CB -1.764 28.035 29.700 0.165 0.000 1.438 41 E HN 1.584 nan 8.360 nan 0.000 0.656 42 F N 0.761 120.718 119.950 0.011 0.000 2.027 42 F HA -0.247 4.274 4.527 -0.009 0.000 0.297 42 F C 2.093 177.740 175.800 -0.255 0.000 1.129 42 F CA 2.468 60.394 58.000 -0.124 0.000 1.195 42 F CB -0.325 38.600 39.000 -0.124 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.174 120.029 119.950 -0.158 0.000 2.269 43 F HA -0.146 4.376 4.527 -0.009 0.000 0.301 43 F C 2.254 177.947 175.800 -0.178 0.000 1.082 43 F CA 1.535 59.391 58.000 -0.241 0.000 1.360 43 F CB -0.303 38.664 39.000 -0.055 0.000 1.041 43 F HN 0.065 nan 8.300 nan 0.000 0.512 44 E N -0.250 119.962 120.200 0.020 0.000 2.340 44 E HA -0.020 4.324 4.350 -0.009 0.000 0.198 44 E C 1.382 177.960 176.600 -0.035 0.000 0.961 44 E CA 0.649 57.055 56.400 0.009 0.000 0.905 44 E CB 0.106 29.837 29.700 0.052 0.000 0.884 44 E HN 0.564 nan 8.360 nan 0.000 0.491 45 E N -1.757 118.411 120.200 -0.053 0.000 2.572 45 E HA 0.378 4.723 4.350 -0.009 0.000 0.220 45 E C 0.935 177.487 176.600 -0.080 0.000 0.945 45 E CA 0.117 56.491 56.400 -0.045 0.000 1.070 45 E CB 0.807 30.507 29.700 -0.000 0.000 1.090 45 E HN 0.115 nan 8.360 nan 0.000 0.506 46 G N 1.282 109.976 108.800 -0.176 0.000 2.642 46 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.231 46 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.231 46 G C -0.780 174.099 174.900 -0.035 0.000 1.338 46 G CA -0.237 44.718 45.100 -0.241 0.000 0.883 46 G HN 0.079 nan 8.290 nan 0.000 0.570 47 K N -0.196 120.203 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.037 4.320 -0.009 0.000 0.257 47 K C 0.094 176.752 176.600 0.096 0.000 0.969 47 K CA -0.604 55.746 56.287 0.106 0.000 0.842 47 K CB 1.897 34.505 32.500 0.181 0.000 1.359 47 K HN 1.112 nan 8.250 nan 0.000 0.441 48 M N 1.388 121.076 119.600 0.148 0.000 2.470 48 M HA 0.544 5.019 4.480 -0.009 0.000 0.285 48 M C -1.459 175.040 176.300 0.332 0.000 1.213 48 M CA -0.727 54.727 55.300 0.258 0.000 0.901 48 M CB 2.097 34.784 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.070 119.889 119.950 0.014 0.000 3.043 49 F HA 0.921 5.443 4.527 -0.010 0.000 0.357 49 F C -1.088 174.719 175.800 0.013 0.000 1.302 49 F CA -0.854 57.160 58.000 0.023 0.000 1.069 49 F CB 0.936 39.959 39.000 0.039 0.000 1.539 49 F HN 0.737 nan 8.300 nan 0.000 0.505 50 D N -0.132 119.774 120.400 -0.824 0.000 2.781 50 D HA 0.398 5.033 4.640 -0.009 0.000 0.295 50 D C 0.492 176.390 176.300 -0.670 0.000 1.143 50 D CA -0.132 53.413 54.000 -0.758 0.000 1.076 50 D CB 0.696 41.331 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.157 108.476 108.800 -0.277 0.000 2.338 51 G HA2 0.126 4.081 3.960 -0.009 0.000 1.024 51 G HA3 0.126 4.081 3.960 -0.009 0.000 1.024 51 G C -0.286 174.576 174.900 -0.064 0.000 1.090 51 G CA 1.665 46.722 45.100 -0.073 0.000 1.646 51 G HN 1.396 nan 8.290 nan 0.000 0.929 52 S N -2.927 112.742 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.651 175.247 174.600 -0.006 0.000 0.744 52 S CA 0.866 59.053 58.200 -0.021 0.000 1.466 52 S CB -1.413 61.794 63.200 0.011 0.000 1.035 52 S HN 2.147 nan 8.310 nan 0.000 0.730 53 S N -0.740 114.936 115.700 -0.041 0.000 1.505 53 S HA -0.070 4.395 4.470 -0.009 0.000 0.248 53 S C -0.277 174.280 174.600 -0.073 0.000 1.017 53 S CA 0.194 58.372 58.200 -0.037 0.000 1.104 53 S CB -1.003 62.201 63.200 0.007 0.000 1.310 53 S HN 2.049 nan 8.310 nan 0.000 0.531 54 I N -1.757 118.725 120.570 -0.148 0.000 2.715 54 I HA 0.671 4.835 4.170 -0.009 0.000 0.278 54 I C -0.561 175.215 176.117 -0.569 0.000 1.388 54 I CA 0.237 61.389 61.300 -0.246 0.000 1.129 54 I CB 0.780 38.664 38.000 -0.194 0.000 1.422 54 I HN 0.507 nan 8.210 nan 0.000 0.436 55 G N 2.958 111.386 108.800 -0.621 0.000 2.433 55 G HA2 0.636 4.591 3.960 -0.009 0.000 0.306 55 G HA3 0.636 4.591 3.960 -0.009 0.000 0.306 55 G C -1.260 173.436 174.900 -0.340 0.000 1.627 55 G CA -0.060 44.413 45.100 -1.044 0.000 0.893 55 G HN 1.144 nan 8.290 nan 0.000 0.648 56 G N 0.102 108.835 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.778 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.778 3.960 -0.009 0.000 0.305 56 G C -0.366 174.612 174.900 0.129 0.000 1.387 56 G CA 0.368 45.505 45.100 0.062 0.000 0.982 56 G HN 2.383 nan 8.290 nan 0.000 0.501 57 W N 2.720 124.074 121.300 0.090 0.000 3.078 57 W HA -0.209 4.446 4.660 -0.009 0.000 0.195 57 W C -0.189 176.373 176.519 0.071 0.000 0.640 57 W CA -0.482 56.901 57.345 0.063 0.000 0.459 57 W CB -0.396 29.091 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.323 122.951 120.400 0.380 0.000 2.174 58 K HA 0.203 4.517 4.320 -0.009 0.000 0.247 58 K C 1.378 177.719 176.600 -0.430 0.000 1.056 58 K CA 1.127 57.467 56.287 0.088 0.000 0.799 58 K CB -0.776 31.915 32.500 0.317 0.000 1.066 58 K HN 1.514 nan 8.250 nan 0.000 0.530 59 G N 1.465 110.179 108.800 -0.143 0.000 2.629 59 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.334 59 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.334 59 G C -0.235 174.473 174.900 -0.321 0.000 0.208 59 G CA 0.287 45.294 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.665 122.969 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.351 4.170 -0.009 0.000 0.276 60 I C 0.449 176.321 176.117 -0.408 0.000 1.057 60 I CA -1.548 59.395 61.300 -0.595 0.000 1.163 60 I CB 0.455 37.787 38.000 -1.113 0.000 1.288 60 I HN 0.434 nan 8.210 nan 0.000 0.479 61 N N 4.891 123.415 118.700 -0.294 0.000 2.467 61 N HA 0.340 5.074 4.740 -0.009 0.000 0.262 61 N C -0.623 174.731 175.510 -0.260 0.000 1.234 61 N CA -0.305 52.590 53.050 -0.259 0.000 0.952 61 N CB 1.082 39.484 38.487 -0.141 0.000 1.158 61 N HN 0.435 nan 8.380 nan 0.000 0.463 62 E N 0.179 120.214 120.200 -0.276 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.906 175.798 176.600 0.173 0.000 0.877 62 E CA -0.738 55.623 56.400 -0.065 0.000 0.757 62 E CB 1.614 31.291 29.700 -0.038 0.000 1.183 62 E HN 0.489 nan 8.360 nan 0.000 0.418 63 S N 1.887 117.644 115.700 0.095 0.000 2.573 63 S HA 0.114 4.579 4.470 -0.009 0.000 0.277 63 S C -0.165 174.498 174.600 0.105 0.000 1.346 63 S CA -0.527 57.720 58.200 0.078 0.000 1.034 63 S CB 0.625 63.830 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.581 121.990 120.400 0.015 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.350 175.823 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.550 54.000 -0.116 0.000 0.890 64 D CB 0.765 41.455 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.361 122.845 119.600 -0.193 0.000 3.698 65 M HA 0.003 4.478 4.480 -0.009 0.000 0.183 65 M C 0.056 176.140 176.300 -0.360 0.000 1.633 65 M CA 0.003 55.157 55.300 -0.242 0.000 1.740 65 M CB -0.723 31.779 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.283 122.865 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.404 176.203 176.094 -0.492 0.000 0.981 66 V CA 0.653 62.492 62.300 -0.768 0.000 1.127 66 V CB -2.025 28.782 31.823 -1.693 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.161 123.207 121.223 -0.296 0.000 2.311 67 L HA 0.798 5.132 4.340 -0.009 0.000 0.245 67 L C 0.585 177.424 176.870 -0.052 0.000 1.181 67 L CA -1.119 53.635 54.840 -0.144 0.000 1.167 67 L CB 0.753 42.729 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.398 119.187 119.600 -0.024 0.000 2.076 68 M HA -0.152 4.323 4.480 -0.009 0.000 0.189 68 M C -1.850 174.480 176.300 0.050 0.000 0.418 68 M CA 0.415 55.720 55.300 0.009 0.000 0.384 68 M CB -1.741 30.858 32.600 -0.001 0.000 0.983 68 M HN 0.475 nan 8.290 nan 0.000 0.940 69 P HA -0.040 nan 4.420 nan 0.000 0.269 69 P C -0.146 177.238 177.300 0.140 0.000 1.601 69 P CA 0.617 63.840 63.100 0.205 0.000 0.831 69 P CB -0.069 31.870 31.700 0.397 0.000 1.688 70 D N -0.328 120.128 120.400 0.092 0.000 3.105 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.291 70 D C 1.007 177.348 176.300 0.069 0.000 1.218 70 D CA 0.038 54.075 54.000 0.063 0.000 1.029 70 D CB -1.046 39.772 40.800 0.030 0.000 1.207 70 D HN -0.016 nan 8.370 nan 0.000 0.437 71 A N 1.113 123.968 122.820 0.059 0.000 3.092 71 A HA 0.395 4.710 4.320 -0.009 0.000 0.278 71 A C 0.145 177.776 177.584 0.079 0.000 1.956 71 A CA 0.091 52.163 52.037 0.058 0.000 1.501 71 A CB -1.232 17.797 19.000 0.049 0.000 0.977 71 A HN 0.311 nan 8.150 nan 0.000 0.607 72 S N -0.034 115.718 115.700 0.087 0.000 2.546 72 S HA 0.845 5.309 4.470 -0.009 0.000 0.272 72 S C -0.579 174.068 174.600 0.078 0.000 1.140 72 S CA 0.057 58.322 58.200 0.109 0.000 0.920 72 S CB 1.859 65.151 63.200 0.153 0.000 1.083 72 S HN 1.689 nan 8.310 nan 0.000 0.476 73 T N -1.025 113.562 114.554 0.054 0.000 2.770 73 T HA 0.678 5.022 4.350 -0.009 0.000 0.323 73 T C -1.258 173.421 174.700 -0.035 0.000 1.683 73 T CA -0.395 61.707 62.100 0.004 0.000 1.024 73 T CB 0.736 69.607 68.868 0.005 0.000 1.557 73 T HN 1.833 nan 8.240 nan 0.000 0.494 74 A N 2.019 124.779 122.820 -0.100 0.000 2.302 74 A HA 0.644 4.958 4.320 -0.009 0.000 0.295 74 A C 0.345 177.880 177.584 -0.083 0.000 1.235 74 A CA -0.538 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.058 18.903 19.000 -0.258 0.000 1.133 74 A HN 1.036 nan 8.150 nan 0.000 0.533 75 V N 5.157 125.031 119.914 -0.066 0.000 2.479 75 V HA 0.052 4.166 4.120 -0.009 0.000 0.281 75 V C 0.545 176.627 176.094 -0.019 0.000 1.031 75 V CA -0.080 62.211 62.300 -0.015 0.000 1.038 75 V CB -0.287 31.530 31.823 -0.010 0.000 0.981 75 V HN 0.733 nan 8.190 nan 0.000 0.478 76 I N 4.420 125.001 120.570 0.018 0.000 3.233 76 I HA 0.284 4.448 4.170 -0.009 0.000 0.231 76 I C 1.177 177.297 176.117 0.005 0.000 1.255 76 I CA 0.034 61.327 61.300 -0.012 0.000 0.809 76 I CB -0.312 37.691 38.000 0.006 0.000 1.688 76 I HN 0.865 nan 8.210 nan 0.000 0.910 77 D N -2.261 118.133 120.400 -0.009 0.000 4.846 77 D HA -0.166 4.469 4.640 -0.009 0.000 0.139 77 D C -2.009 174.292 176.300 0.001 0.000 0.655 77 D CA 0.520 54.527 54.000 0.013 0.000 1.183 77 D CB -3.066 37.737 40.800 0.006 0.000 0.735 77 D HN 0.416 nan 8.370 nan 0.000 0.572 78 P HA -0.049 nan 4.420 nan 0.000 0.259 78 P C 1.157 178.169 177.300 -0.480 0.000 1.155 78 P CA 0.677 63.776 63.100 -0.002 0.000 0.759 78 P CB -0.326 31.398 31.700 0.041 0.000 0.753 79 F N 2.253 122.128 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.692 176.192 175.800 -0.501 0.000 1.155 79 F CA 0.868 58.623 58.000 -0.408 0.000 1.376 79 F CB -1.898 36.782 39.000 -0.534 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.811 120.537 119.950 -0.372 0.000 2.399 80 F HA 0.671 5.192 4.527 -0.009 0.000 0.334 80 F C 0.858 176.312 175.800 -0.575 0.000 1.097 80 F CA -1.441 56.486 58.000 -0.123 0.000 1.076 80 F CB 0.417 39.818 39.000 0.668 0.000 1.162 80 F HN 0.408 nan 8.300 nan 0.000 0.495 81 A N 2.298 125.070 122.820 -0.079 0.000 2.583 81 A HA 0.366 4.680 4.320 -0.009 0.000 0.231 81 A C -0.470 177.071 177.584 -0.073 0.000 1.065 81 A CA 0.230 52.200 52.037 -0.112 0.000 0.760 81 A CB -0.276 18.713 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.474 119.885 120.400 -0.068 0.000 2.706 82 D HA 0.173 4.807 4.640 -0.009 0.000 0.229 82 D C -1.068 175.233 176.300 0.001 0.000 1.145 82 D CA -0.322 53.698 54.000 0.035 0.000 0.746 82 D CB 0.068 40.965 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.792 116.524 115.700 0.055 0.000 2.405 83 S HA 0.374 4.838 4.470 -0.009 0.000 0.291 83 S C 0.025 174.692 174.600 0.112 0.000 1.137 83 S CA -0.295 57.947 58.200 0.070 0.000 1.061 83 S CB -0.032 63.237 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.440 120.024 114.554 0.051 0.000 2.799 84 T HA 0.365 4.710 4.350 -0.009 0.000 0.296 84 T C -0.479 174.335 174.700 0.190 0.000 0.947 84 T CA -0.440 61.695 62.100 0.059 0.000 1.141 84 T CB -0.256 68.564 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.693 129.157 121.223 0.402 0.000 2.427 85 L HA 0.520 4.855 4.340 -0.009 0.000 0.264 85 L C -0.249 176.724 176.870 0.171 0.000 0.989 85 L CA -1.198 53.787 54.840 0.241 0.000 0.865 85 L CB 0.089 42.291 42.059 0.238 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.856 123.505 120.570 0.132 0.000 3.591 86 I HA 0.097 4.261 4.170 -0.009 0.000 0.206 86 I C 0.418 176.424 176.117 -0.185 0.000 1.403 86 I CA 0.079 61.413 61.300 0.056 0.000 0.995 86 I CB -0.670 37.347 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.218 120.245 120.570 -0.178 0.000 2.841 87 I HA 0.335 4.499 4.170 -0.009 0.000 0.298 87 I C -0.234 175.785 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.507 61.300 -0.258 0.000 1.019 87 I CB 1.809 39.570 38.000 -0.398 0.000 1.282 87 I HN 0.617 nan 8.210 nan 0.000 0.432 88 R N 3.414 123.816 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.745 4.340 -0.009 0.000 0.327 88 R C 0.128 176.356 176.300 -0.120 0.000 1.137 88 R CA 0.016 56.035 56.100 -0.134 0.000 1.020 88 R CB 0.160 30.389 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.547 120.779 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.016 175.979 174.990 -0.046 0.000 0.171 89 C CA 0.984 59.964 59.018 -0.062 0.000 0.499 89 C CB -0.279 27.435 27.740 -0.044 0.000 3.212 89 C HN 0.836 nan 8.230 nan 0.000 1.118 90 D N 0.458 120.873 120.400 0.025 0.000 2.424 90 D HA 0.369 5.003 4.640 -0.009 0.000 0.220 90 D C 0.662 176.977 176.300 0.026 0.000 1.150 90 D CA 0.242 54.296 54.000 0.090 0.000 0.831 90 D CB 0.050 40.999 40.800 0.248 0.000 0.981 90 D HN 0.489 nan 8.370 nan 0.000 0.500 91 I N 0.743 121.301 120.570 -0.020 0.000 6.622 91 I HA -0.399 3.766 4.170 -0.009 0.000 0.100 91 I C 0.993 177.103 176.117 -0.012 0.000 1.323 91 I CA 0.794 62.075 61.300 -0.032 0.000 2.062 91 I CB -0.526 37.447 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.316 119.895 121.223 -0.021 0.000 2.546 92 L HA 0.433 4.767 4.340 -0.009 0.000 0.182 92 L C 1.136 177.980 176.870 -0.043 0.000 1.167 92 L CA 1.436 56.259 54.840 -0.028 0.000 0.845 92 L CB -0.065 41.972 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.635 118.539 120.200 -0.042 0.000 2.970 93 E HA 0.169 4.513 4.350 -0.009 0.000 0.118 93 E C -2.132 174.447 176.600 -0.035 0.000 1.977 93 E CA 0.771 57.141 56.400 -0.049 0.000 1.144 93 E CB -0.755 28.899 29.700 -0.077 0.000 1.592 93 E HN 0.110 nan 8.360 nan 0.000 0.809 94 P HA 0.073 nan 4.420 nan 0.000 0.217 94 P C 1.367 178.655 177.300 -0.020 0.000 1.154 94 P CA 1.921 65.008 63.100 -0.022 0.000 0.841 94 P CB -0.079 31.610 31.700 -0.019 0.000 0.790 95 G N 0.678 109.464 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G C 0.394 175.282 174.900 -0.021 0.000 1.180 95 G CA 2.561 47.650 45.100 -0.019 0.000 0.774 95 G HN 0.595 nan 8.290 nan 0.000 0.562 96 T N -2.553 111.986 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.368 4.350 -0.009 0.000 0.422 96 T C 0.050 174.732 174.700 -0.030 0.000 0.767 96 T CA 1.003 63.086 62.100 -0.028 0.000 2.225 96 T CB -2.012 66.838 68.868 -0.029 0.000 1.714 96 T HN 1.166 nan 8.240 nan 0.000 0.727 97 L N -1.140 120.065 121.223 -0.030 0.000 3.429 97 L HA 0.525 4.859 4.340 -0.009 0.000 0.222 97 L C 0.692 177.543 176.870 -0.032 0.000 1.740 97 L CA -0.617 54.204 54.840 -0.033 0.000 1.801 97 L CB -0.311 41.731 42.059 -0.028 0.000 1.764 97 L HN 0.523 nan 8.230 nan 0.000 0.566 98 Q N 2.219 122.001 119.800 -0.031 0.000 2.318 98 Q HA 0.260 4.594 4.340 -0.009 0.000 0.270 98 Q C 0.253 176.255 176.000 0.003 0.000 1.237 98 Q CA 0.313 56.099 55.803 -0.028 0.000 0.937 98 Q CB -0.037 28.683 28.738 -0.030 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.941 112.749 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G C -0.360 174.609 174.900 0.115 0.000 1.206 99 G CA -0.079 45.062 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.026 121.301 120.300 -0.042 0.000 2.650 100 Y HA 0.205 4.750 4.550 -0.009 0.000 0.331 100 Y C 0.534 176.417 175.900 -0.029 0.000 1.165 100 Y CA -0.188 57.877 58.100 -0.059 0.000 1.473 100 Y CB 0.507 38.905 38.460 -0.103 0.000 1.224 100 Y HN 0.615 nan 8.280 nan 0.000 0.533 101 D N 3.484 123.920 120.400 0.061 0.000 2.870 101 D HA -0.244 4.390 4.640 -0.009 0.000 0.228 101 D C 0.047 176.364 176.300 0.028 0.000 1.147 101 D CA 1.453 55.453 54.000 -0.001 0.000 0.757 101 D CB -0.786 39.949 40.800 -0.109 0.000 1.091 101 D HN 1.001 nan 8.370 nan 0.000 0.429 102 R N -2.388 118.133 120.500 0.035 0.000 4.791 102 R HA 0.315 4.649 4.340 -0.009 0.000 0.211 102 R C -1.008 175.283 176.300 -0.016 0.000 0.887 102 R CA -0.279 55.831 56.100 0.017 0.000 0.581 102 R CB 0.362 30.684 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.200 120.187 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.039 174.179 176.300 -0.136 0.000 1.021 103 D CA 0.336 54.299 54.000 -0.062 0.000 0.814 103 D CB -0.586 40.175 40.800 -0.065 0.000 0.986 103 D HN 0.231 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.499 178.578 177.300 -0.369 0.000 1.158 104 P CA 2.742 65.781 63.100 -0.103 0.000 0.895 104 P CB -0.042 31.717 31.700 0.099 0.000 0.792 105 R N -1.244 118.897 120.500 -0.598 0.000 2.120 105 R HA -0.040 4.294 4.340 -0.009 0.000 0.234 105 R C 2.115 178.144 176.300 -0.452 0.000 1.123 105 R CA 2.017 57.562 56.100 -0.925 0.000 0.975 105 R CB -1.318 28.450 30.300 -0.888 0.000 0.866 105 R HN -0.008 nan 8.270 nan 0.000 0.446 106 S N 0.877 116.402 115.700 -0.291 0.000 2.349 106 S HA -0.069 4.395 4.470 -0.009 0.000 0.216 106 S C 1.866 176.339 174.600 -0.213 0.000 1.033 106 S CA 1.601 59.680 58.200 -0.201 0.000 1.021 106 S CB -0.316 62.796 63.200 -0.146 0.000 0.968 106 S HN 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.159 122.575 120.570 -0.256 0.000 2.161 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.246 107 I C 2.522 178.483 176.117 -0.259 0.000 1.048 107 I CA 1.328 62.417 61.300 -0.353 0.000 1.314 107 I CB -0.767 36.900 38.000 -0.555 0.000 1.014 107 I HN 0.311 nan 8.210 nan 0.000 0.418 108 A N 1.428 124.126 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.940 4.320 -0.009 0.000 0.219 108 A C 2.281 179.841 177.584 -0.040 0.000 1.269 108 A CA 3.073 55.063 52.037 -0.079 0.000 0.671 108 A CB -0.932 18.007 19.000 -0.101 0.000 0.842 108 A HN 0.544 nan 8.150 nan 0.000 0.460 109 K N -0.753 119.609 120.400 -0.063 0.000 1.991 109 K HA -0.177 4.137 4.320 -0.009 0.000 0.212 109 K C 2.138 178.737 176.600 -0.002 0.000 1.049 109 K CA 1.315 57.591 56.287 -0.019 0.000 0.932 109 K CB -0.460 32.014 32.500 -0.042 0.000 0.717 109 K HN 0.412 nan 8.250 nan 0.000 0.441 110 R N 1.158 121.631 120.500 -0.046 0.000 2.227 110 R HA -0.301 4.033 4.340 -0.009 0.000 0.246 110 R C 2.535 178.865 176.300 0.050 0.000 1.119 110 R CA 1.953 58.045 56.100 -0.014 0.000 0.930 110 R CB -1.493 28.751 30.300 -0.094 0.000 0.912 110 R HN 0.404 nan 8.270 nan 0.000 0.435 111 A N 1.117 123.917 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.982 4.320 -0.009 0.000 0.218 111 A C 2.116 179.802 177.584 0.170 0.000 1.301 111 A CA 2.178 54.220 52.037 0.007 0.000 0.699 111 A CB -1.095 17.913 19.000 0.013 0.000 0.844 111 A HN 0.568 nan 8.150 nan 0.000 0.464 112 E N -0.584 119.701 120.200 0.141 0.000 2.103 112 E HA -0.366 3.978 4.350 -0.009 0.000 0.229 112 E C 1.760 178.459 176.600 0.164 0.000 1.061 112 E CA 2.146 58.641 56.400 0.160 0.000 0.916 112 E CB -0.316 29.453 29.700 0.116 0.000 0.806 112 E HN 0.810 nan 8.360 nan 0.000 0.489 113 D N -0.538 119.936 120.400 0.123 0.000 2.178 113 D HA -0.230 4.404 4.640 -0.009 0.000 0.201 113 D C 1.974 178.347 176.300 0.123 0.000 0.980 113 D CA 1.401 55.459 54.000 0.096 0.000 0.842 113 D CB -0.696 40.138 40.800 0.056 0.000 0.948 113 D HN 0.448 nan 8.370 nan 0.000 0.472 114 Y N 1.161 121.478 120.300 0.028 0.000 2.145 114 Y HA -0.122 4.422 4.550 -0.009 0.000 0.286 114 Y C 2.280 178.211 175.900 0.052 0.000 1.145 114 Y CA 1.444 59.564 58.100 0.033 0.000 1.148 114 Y CB -0.701 37.777 38.460 0.030 0.000 0.981 114 Y HN 0.065 nan 8.280 nan 0.000 0.507 115 L N 0.964 122.457 121.223 0.449 0.000 2.010 115 L HA -0.374 3.960 4.340 -0.009 0.000 0.219 115 L C 2.429 179.321 176.870 0.037 0.000 1.077 115 L CA 2.647 57.673 54.840 0.309 0.000 0.773 115 L CB -0.569 41.654 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.044 120.483 120.500 0.045 0.000 2.117 116 R HA -0.163 4.172 4.340 -0.009 0.000 0.243 116 R C 1.991 178.257 176.300 -0.057 0.000 1.143 116 R CA 1.421 57.524 56.100 0.005 0.000 0.968 116 R CB -0.556 29.758 30.300 0.023 0.000 0.863 116 R HN 0.535 nan 8.270 nan 0.000 0.444 117 A N 0.645 123.385 122.820 -0.133 0.000 2.252 117 A HA -0.046 4.268 4.320 -0.009 0.000 0.207 117 A C 1.952 179.406 177.584 -0.218 0.000 1.194 117 A CA 1.175 53.111 52.037 -0.169 0.000 0.809 117 A CB -0.446 18.446 19.000 -0.180 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.482 118 T N -5.072 109.351 114.554 -0.218 0.000 2.980 118 T HA 0.406 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.223 174.700 -0.069 0.000 1.011 118 T CA 1.496 63.498 62.100 -0.163 0.000 1.171 118 T CB -0.088 68.707 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.943 109.721 108.800 -0.036 0.000 2.255 119 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G C 1.022 175.930 174.900 0.013 0.000 0.998 119 G CA 0.157 45.250 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.042 121.630 120.570 0.029 0.000 2.462 120 I HA 0.117 4.281 4.170 -0.009 0.000 0.259 120 I C 1.465 177.627 176.117 0.076 0.000 1.156 120 I CA 1.811 63.148 61.300 0.061 0.000 1.417 120 I CB -0.710 37.355 38.000 0.107 0.000 1.088 120 I HN 1.077 nan 8.210 nan 0.000 0.442 121 A N -0.414 122.448 122.820 0.070 0.000 2.343 121 A HA 0.211 4.526 4.320 -0.009 0.000 0.296 121 A C -0.029 177.587 177.584 0.053 0.000 1.020 121 A CA -0.371 51.704 52.037 0.064 0.000 0.579 121 A CB 0.103 19.155 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.707 119.720 120.400 0.044 0.000 2.379 122 D HA 0.271 4.906 4.640 -0.009 0.000 0.218 122 D C -0.025 176.300 176.300 0.042 0.000 1.006 122 D CA 1.744 55.767 54.000 0.037 0.000 0.893 122 D CB 0.885 41.699 40.800 0.023 0.000 1.019 122 D HN 0.523 nan 8.370 nan 0.000 0.503 123 T N -0.202 114.375 114.554 0.038 0.000 2.993 123 T HA 0.364 4.708 4.350 -0.009 0.000 0.312 123 T C -1.700 173.007 174.700 0.012 0.000 1.115 123 T CA -0.451 61.670 62.100 0.036 0.000 1.027 123 T CB 1.899 70.785 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.678 126.608 119.914 0.026 0.000 2.398 124 V HA 0.628 4.742 4.120 -0.009 0.000 0.286 124 V C -0.799 175.260 176.094 -0.059 0.000 1.026 124 V CA -0.696 61.575 62.300 -0.047 0.000 0.868 124 V CB 0.950 32.797 31.823 0.039 0.000 0.982 124 V HN 0.728 nan 8.190 nan 0.000 0.443 125 L N 6.811 127.914 121.223 -0.199 0.000 2.322 125 L HA 0.598 4.932 4.340 -0.009 0.000 0.279 125 L C -0.833 175.850 176.870 -0.312 0.000 1.036 125 L CA -0.242 54.535 54.840 -0.104 0.000 0.807 125 L CB 1.594 43.627 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.049 119.909 119.950 -0.150 0.000 2.547 126 F HA 0.592 5.113 4.527 -0.009 0.000 0.316 126 F C 0.434 176.123 175.800 -0.185 0.000 1.121 126 F CA -0.540 57.278 58.000 -0.303 0.000 0.911 126 F CB 2.435 40.995 39.000 -0.733 0.000 1.179 126 F HN 0.421 nan 8.300 nan 0.000 0.443 127 G N 4.548 113.400 108.800 0.086 0.000 3.171 127 G HA2 0.529 4.483 3.960 -0.009 0.000 0.305 127 G HA3 0.529 4.483 3.960 -0.009 0.000 0.305 127 G C -3.313 171.596 174.900 0.015 0.000 1.584 127 G CA -1.452 43.698 45.100 0.083 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.349 nan 4.420 nan 0.000 0.281 128 P C -0.556 176.704 177.300 -0.066 0.000 1.249 128 P CA -0.423 62.707 63.100 0.050 0.000 0.810 128 P CB 1.678 33.497 31.700 0.198 0.000 1.008 129 E N 2.425 122.577 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.655 4.350 -0.009 0.000 0.232 129 E C -2.496 174.036 176.600 -0.114 0.000 0.990 129 E CA -2.032 54.291 56.400 -0.129 0.000 0.768 129 E CB 1.040 30.634 29.700 -0.177 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.163 nan 4.420 nan 0.000 0.297 130 P C -0.548 176.811 177.300 0.099 0.000 1.319 130 P CA -0.321 62.747 63.100 -0.053 0.000 0.810 130 P CB 1.301 32.864 31.700 -0.228 0.000 0.947 131 E N 3.165 123.437 120.200 0.121 0.000 2.232 131 E HA 0.694 5.038 4.350 -0.009 0.000 0.265 131 E C -0.316 176.332 176.600 0.080 0.000 1.001 131 E CA -0.666 55.716 56.400 -0.030 0.000 0.870 131 E CB 1.313 30.926 29.700 -0.145 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.745 118.108 119.950 -0.162 0.000 2.711 132 F HA 0.647 5.168 4.527 -0.010 0.000 0.313 132 F C -1.524 174.046 175.800 -0.384 0.000 1.141 132 F CA -1.386 56.368 58.000 -0.410 0.000 0.941 132 F CB 1.068 39.494 39.000 -0.957 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.577 121.389 119.950 -0.230 0.000 2.508 133 F HA 0.684 5.205 4.527 -0.009 0.000 0.325 133 F C -0.904 174.606 175.800 -0.484 0.000 1.090 133 F CA -0.899 56.835 58.000 -0.443 0.000 0.945 133 F CB 2.057 40.702 39.000 -0.591 0.000 1.156 133 F HN 0.380 nan 8.300 nan 0.000 0.463 134 L N 5.617 126.684 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.817 4.340 -0.009 0.000 0.261 134 L C -1.316 175.512 176.870 -0.070 0.000 1.024 134 L CA -0.450 54.302 54.840 -0.147 0.000 0.899 134 L CB -0.210 41.838 42.059 -0.019 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.050 120.012 119.950 0.186 0.000 2.598 135 F HA 0.558 5.079 4.527 -0.009 0.000 0.327 135 F C 1.103 176.985 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.619 39.744 39.000 0.208 0.000 1.278 135 F HN 0.096 nan 8.300 nan 0.000 0.484 136 D N -0.457 120.165 120.400 0.371 0.000 2.110 136 D HA -0.038 4.597 4.640 -0.009 0.000 0.202 136 D C -0.260 176.157 176.300 0.195 0.000 0.975 136 D CA 1.747 55.887 54.000 0.232 0.000 0.839 136 D CB 0.022 40.935 40.800 0.188 0.000 0.996 136 D HN 0.512 nan 8.370 nan 0.000 0.464 137 D N -0.695 119.820 120.400 0.192 0.000 2.787 137 D HA 0.328 4.963 4.640 -0.009 0.000 0.246 137 D C -1.522 174.851 176.300 0.121 0.000 1.150 137 D CA -0.552 53.528 54.000 0.132 0.000 0.864 137 D CB 1.624 42.481 40.800 0.095 0.000 1.481 137 D HN -0.247 nan 8.370 nan 0.000 0.509 138 I N 3.865 124.511 120.570 0.127 0.000 2.503 138 I HA 0.382 4.546 4.170 -0.009 0.000 0.282 138 I C -1.078 175.109 176.117 0.117 0.000 1.059 138 I CA -0.414 60.971 61.300 0.141 0.000 1.081 138 I CB 0.841 38.988 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.184 127.744 120.500 0.100 0.000 2.562 139 R HA 0.821 5.155 4.340 -0.009 0.000 0.298 139 R C -1.194 175.172 176.300 0.110 0.000 0.961 139 R CA -0.463 55.646 56.100 0.016 0.000 0.881 139 R CB 2.244 32.574 30.300 0.049 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.488 118.397 119.950 -0.109 0.000 2.807 140 F HA 0.821 5.343 4.527 -0.008 0.000 0.316 140 F C -0.713 174.812 175.800 -0.458 0.000 1.162 140 F CA -0.859 56.860 58.000 -0.467 0.000 0.910 140 F CB 1.275 40.102 39.000 -0.289 0.000 1.314 140 F HN 0.681 nan 8.300 nan 0.000 0.454 141 G N -0.073 108.514 108.800 -0.354 0.000 2.356 141 G HA2 0.804 4.758 3.960 -0.009 0.000 0.294 141 G HA3 0.804 4.758 3.960 -0.009 0.000 0.294 141 G C -2.423 172.446 174.900 -0.051 0.000 1.423 141 G CA -0.294 44.742 45.100 -0.107 0.000 0.806 141 G HN 1.937 nan 8.290 nan 0.000 0.527 142 A N -0.689 122.154 122.820 0.039 0.000 2.589 142 A HA 1.038 5.352 4.320 -0.009 0.000 0.296 142 A C -0.373 177.245 177.584 0.058 0.000 1.062 142 A CA 0.231 52.301 52.037 0.055 0.000 0.686 142 A CB 1.505 20.526 19.000 0.035 0.000 1.282 142 A HN 2.510 nan 8.150 nan 0.000 0.404 143 S N 1.359 117.097 115.700 0.063 0.000 2.551 143 S HA 0.412 4.876 4.470 -0.009 0.000 0.325 143 S C 0.401 175.032 174.600 0.052 0.000 0.963 143 S CA 0.146 58.377 58.200 0.051 0.000 0.876 143 S CB -0.535 62.692 63.200 0.045 0.000 1.132 143 S HN 2.465 nan 8.310 nan 0.000 0.458 144 I N 1.932 122.531 120.570 0.049 0.000 4.199 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.114 144 I C 2.048 178.200 176.117 0.058 0.000 0.624 144 I CA 3.032 64.362 61.300 0.050 0.000 0.951 144 I CB -1.107 36.916 38.000 0.037 0.000 0.827 144 I HN 1.166 nan 8.210 nan 0.000 0.217 145 S N 0.278 116.004 115.700 0.044 0.000 2.453 145 S HA 0.289 4.754 4.470 -0.009 0.000 0.231 145 S C 0.739 175.355 174.600 0.027 0.000 1.005 145 S CA 1.192 59.410 58.200 0.031 0.000 0.949 145 S CB -0.238 62.971 63.200 0.015 0.000 0.774 145 S HN 1.208 nan 8.310 nan 0.000 0.510 146 G N -0.832 107.999 108.800 0.052 0.000 2.428 146 G HA2 0.509 4.463 3.960 -0.009 0.000 0.304 146 G HA3 0.509 4.463 3.960 -0.009 0.000 0.304 146 G C -1.502 173.463 174.900 0.108 0.000 1.303 146 G CA -0.105 45.034 45.100 0.064 0.000 0.825 146 G HN 1.080 nan 8.290 nan 0.000 0.484 147 S N -0.713 115.070 115.700 0.138 0.000 2.578 147 S HA 0.858 5.323 4.470 -0.009 0.000 0.272 147 S C -0.978 173.747 174.600 0.208 0.000 1.145 147 S CA -0.181 58.102 58.200 0.137 0.000 0.835 147 S CB 2.057 65.300 63.200 0.071 0.000 1.104 147 S HN 2.415 nan 8.310 nan 0.000 0.458 148 H N -1.566 117.517 119.070 0.021 0.000 2.866 148 H HA 0.698 5.250 4.556 -0.008 0.000 0.259 148 H C -2.280 173.081 175.328 0.055 0.000 1.442 148 H CA -0.455 55.597 56.048 0.007 0.000 1.156 148 H CB 0.535 30.298 29.762 0.001 0.000 1.785 148 H HN 1.534 nan 8.280 nan 0.000 0.456 149 V N 0.230 120.208 119.914 0.107 0.000 3.108 149 V HA 0.731 4.846 4.120 -0.009 0.000 0.287 149 V C -1.673 174.489 176.094 0.113 0.000 1.436 149 V CA 0.243 62.596 62.300 0.088 0.000 1.001 149 V CB 1.432 33.232 31.823 -0.038 0.000 1.141 149 V HN 1.552 nan 8.190 nan 0.000 0.443 150 A N 6.065 128.947 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.453 176.092 177.584 -0.064 0.000 1.048 150 A CA -0.562 51.469 52.037 -0.009 0.000 0.708 150 A CB 1.773 20.784 19.000 0.019 0.000 1.274 150 A HN 1.025 nan 8.150 nan 0.000 0.410 151 I N 1.056 121.523 120.570 -0.172 0.000 2.545 151 I HA 0.560 4.724 4.170 -0.009 0.000 0.292 151 I C -0.933 175.187 176.117 0.005 0.000 1.040 151 I CA -0.084 61.053 61.300 -0.271 0.000 1.068 151 I CB 2.451 40.105 38.000 -0.578 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.175 124.630 120.400 0.091 0.000 2.655 152 D HA 0.496 5.130 4.640 -0.009 0.000 0.229 152 D C -2.044 174.415 176.300 0.266 0.000 1.229 152 D CA -0.278 53.941 54.000 0.365 0.000 0.807 152 D CB 2.002 42.999 40.800 0.329 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.078 123.597 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.782 175.537 176.300 0.032 0.000 1.255 153 D CA -0.417 53.688 54.000 0.176 0.000 0.825 153 D CB 0.630 41.621 40.800 0.317 0.000 1.912 153 D HN 0.536 nan 8.370 nan 0.000 0.530 154 I N 2.635 123.245 120.570 0.067 0.000 3.045 154 I HA 0.081 4.245 4.170 -0.009 0.000 0.306 154 I C 0.922 176.990 176.117 -0.081 0.000 1.232 154 I CA 0.985 62.276 61.300 -0.014 0.000 1.415 154 I CB -0.418 37.548 38.000 -0.056 0.000 1.364 154 I HN 0.632 nan 8.210 nan 0.000 0.538 155 E N 4.156 124.252 120.200 -0.173 0.000 6.028 155 E HA 0.236 4.581 4.350 -0.009 0.000 0.553 155 E C -0.196 176.156 176.600 -0.414 0.000 1.836 155 E CA 0.030 56.327 56.400 -0.172 0.000 3.049 155 E CB -0.919 28.751 29.700 -0.050 0.000 0.782 155 E HN 1.385 nan 8.360 nan 0.000 0.263 156 G N 0.510 109.087 108.800 -0.370 0.000 2.880 156 G HA2 0.068 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.022 3.960 -0.009 0.000 0.220 156 G C 0.820 175.272 174.900 -0.746 0.000 0.486 156 G CA 0.944 45.525 45.100 -0.866 0.000 0.914 156 G HN 1.363 nan 8.290 nan 0.000 0.427 157 A N 4.893 127.564 122.820 -0.248 0.000 1.870 157 A HA -0.155 4.160 4.320 -0.009 0.000 0.219 157 A C 2.263 179.824 177.584 -0.038 0.000 1.286 157 A CA 3.550 55.557 52.037 -0.050 0.000 0.682 157 A CB -1.430 17.644 19.000 0.123 0.000 0.844 157 A HN 2.341 nan 8.150 nan 0.000 0.460 158 W N -0.082 121.245 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.164 177.716 176.519 0.054 0.000 1.467 158 W CA 1.973 59.341 57.345 0.038 0.000 1.565 158 W CB -1.554 27.922 29.460 0.027 0.000 1.044 158 W HN 0.395 nan 8.180 nan 0.000 0.484 159 N N 0.916 119.549 118.700 -0.110 0.000 2.519 159 N HA -0.146 4.589 4.740 -0.009 0.000 0.186 159 N C 2.000 177.567 175.510 0.095 0.000 1.062 159 N CA 1.934 54.986 53.050 0.003 0.000 0.910 159 N CB -0.353 38.093 38.487 -0.068 0.000 0.958 159 N HN 0.542 nan 8.380 nan 0.000 0.445 160 S N 0.104 115.832 115.700 0.048 0.000 2.363 160 S HA -0.264 4.200 4.470 -0.009 0.000 0.218 160 S C 2.155 176.802 174.600 0.079 0.000 1.035 160 S CA 1.566 59.791 58.200 0.041 0.000 1.043 160 S CB -1.210 62.000 63.200 0.017 0.000 0.986 160 S HN 0.429 nan 8.310 nan 0.000 0.423 161 S N 2.169 117.913 115.700 0.074 0.000 2.399 161 S HA -0.164 4.300 4.470 -0.009 0.000 0.235 161 S C 0.989 175.636 174.600 0.079 0.000 1.063 161 S CA 1.513 59.754 58.200 0.067 0.000 1.070 161 S CB -2.194 61.047 63.200 0.068 0.000 0.904 161 S HN 0.670 nan 8.310 nan 0.000 0.456 162 T N 2.974 117.591 114.554 0.105 0.000 2.905 162 T HA 0.214 4.559 4.350 -0.009 0.000 0.299 162 T C -0.072 174.696 174.700 0.112 0.000 1.024 162 T CA 0.036 62.171 62.100 0.058 0.000 1.151 162 T CB 0.360 69.228 68.868 0.000 0.000 0.987 162 T HN 0.506 nan 8.240 nan 0.000 0.535 163 K N 1.727 122.116 120.400 -0.019 0.000 2.174 163 K HA 0.317 4.631 4.320 -0.009 0.000 0.275 163 K C -0.603 175.972 176.600 -0.040 0.000 1.015 163 K CA -0.071 56.235 56.287 0.031 0.000 0.933 163 K CB 0.432 32.916 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.527 121.825 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.657 4.550 -0.006 0.000 0.244 164 Y C 0.855 176.753 175.900 -0.002 0.000 1.017 164 Y CA 0.881 58.980 58.100 -0.002 0.000 1.389 164 Y CB 0.475 38.932 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.526 117.770 120.200 0.160 0.000 3.112 165 E HA -0.109 4.236 4.350 -0.009 0.000 0.142 165 E C 1.646 178.287 176.600 0.068 0.000 0.663 165 E CA 1.088 57.538 56.400 0.083 0.000 2.917 165 E CB -1.745 27.991 29.700 0.060 0.000 1.914 165 E HN 0.282 nan 8.360 nan 0.000 0.778 166 G N 1.894 110.738 108.800 0.072 0.000 2.498 166 G HA2 0.345 4.299 3.960 -0.009 0.000 0.219 166 G HA3 0.345 4.299 3.960 -0.009 0.000 0.219 166 G C 1.191 176.105 174.900 0.023 0.000 1.119 166 G CA 1.490 46.611 45.100 0.034 0.000 0.766 166 G HN 1.309 nan 8.290 nan 0.000 0.552 167 G N -0.234 108.603 108.800 0.061 0.000 2.999 167 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G C 0.645 175.539 174.900 -0.010 0.000 1.551 167 G CA 0.286 45.431 45.100 0.076 0.000 1.126 167 G HN 0.403 nan 8.290 nan 0.000 0.603 168 N N 1.211 119.916 118.700 0.009 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.664 177.053 175.510 -0.202 0.000 0.436 168 N CA 3.256 56.246 53.050 -0.099 0.000 0.787 168 N CB -0.254 38.230 38.487 -0.005 0.000 0.665 168 N HN 1.172 nan 8.380 nan 0.000 1.384 169 K N -3.575 116.735 120.400 -0.150 0.000 3.547 169 K HA -0.188 4.126 4.320 -0.009 0.000 0.309 169 K C 0.946 177.370 176.600 -0.294 0.000 1.324 169 K CA 1.325 57.509 56.287 -0.171 0.000 0.988 169 K CB -2.349 30.077 32.500 -0.124 0.000 1.261 169 K HN 0.648 nan 8.250 nan 0.000 0.444 170 G N 2.076 110.707 108.800 -0.282 0.000 2.400 170 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G C 0.262 174.968 174.900 -0.324 0.000 0.964 170 G CA 1.510 46.436 45.100 -0.290 0.000 0.703 170 G HN 0.683 nan 8.290 nan 0.000 0.528 171 H N 0.569 119.597 119.070 -0.070 0.000 2.723 171 H HA 0.470 5.021 4.556 -0.009 0.000 0.294 171 H C 1.012 176.295 175.328 -0.074 0.000 1.079 171 H CA 0.407 56.419 56.048 -0.061 0.000 1.411 171 H CB 0.626 30.359 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.930 123.439 120.500 0.015 0.000 2.712 172 R HA 0.336 4.670 4.340 -0.009 0.000 0.272 172 R C -3.635 172.637 176.300 -0.048 0.000 1.032 172 R CA -1.757 54.320 56.100 -0.037 0.000 0.874 172 R CB 0.768 31.021 30.300 -0.077 0.000 1.256 172 R HN 0.292 nan 8.270 nan 0.000 0.468 173 P HA 0.290 nan 4.420 nan 0.000 0.297 173 P C -0.181 177.092 177.300 -0.045 0.000 1.342 173 P CA -0.211 62.843 63.100 -0.077 0.000 0.801 173 P CB 1.423 33.032 31.700 -0.151 0.000 0.920 174 G N 4.243 113.029 108.800 -0.023 0.000 2.394 174 G HA2 0.428 4.382 3.960 -0.009 0.000 0.298 174 G HA3 0.428 4.382 3.960 -0.009 0.000 0.298 174 G C 0.178 175.093 174.900 0.024 0.000 1.087 174 G CA -0.330 44.774 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.540 120.493 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.018 177.128 176.094 0.028 0.000 1.698 175 V CA 0.732 63.078 62.300 0.076 0.000 2.193 175 V CB -0.731 31.130 31.823 0.064 0.000 2.150 175 V HN 1.173 nan 8.190 nan 0.000 0.522 176 K N 1.157 121.567 120.400 0.017 0.000 2.141 176 K HA 0.166 4.481 4.320 -0.009 0.000 0.218 176 K C 0.774 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.987 57.250 56.287 -0.040 0.000 1.450 176 K CB -1.549 30.930 32.500 -0.036 0.000 0.906 176 K HN 1.610 nan 8.250 nan 0.000 0.364 177 G N 0.928 109.677 108.800 -0.086 0.000 5.068 177 G HA2 0.154 4.108 3.960 -0.009 0.000 0.218 177 G HA3 0.154 4.108 3.960 -0.009 0.000 0.218 177 G C 0.054 174.893 174.900 -0.101 0.000 0.891 177 G CA -0.309 44.742 45.100 -0.081 0.000 0.776 177 G HN 0.521 nan 8.290 nan 0.000 0.284 178 G N 0.485 109.203 108.800 -0.136 0.000 2.663 178 G HA2 0.437 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.437 4.391 3.960 -0.009 0.000 0.320 178 G C -0.862 174.027 174.900 -0.020 0.000 0.937 178 G CA -0.342 44.643 45.100 -0.191 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.250 123.331 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.375 175.997 175.900 -0.464 0.000 0.967 179 Y CA -2.464 55.280 58.100 -0.593 0.000 1.121 179 Y CB -0.536 37.586 38.460 -0.564 0.000 1.149 179 Y HN 0.603 nan 8.280 nan 0.000 0.641 180 F N -1.151 118.840 119.950 0.068 0.000 3.048 180 F HA -0.257 4.264 4.527 -0.009 0.000 0.287 180 F C -1.989 173.786 175.800 -0.042 0.000 0.796 180 F CA -0.667 57.311 58.000 -0.037 0.000 1.111 180 F CB -2.399 36.471 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.345 nan 4.420 nan 0.000 0.271 181 P C 0.183 177.496 177.300 0.021 0.000 1.216 181 P CA -0.095 63.020 63.100 0.026 0.000 0.771 181 P CB 1.178 32.867 31.700 -0.018 0.000 0.864 182 V N 2.705 122.630 119.914 0.018 0.000 2.763 182 V HA 0.066 4.181 4.120 -0.009 0.000 0.306 182 V C -1.484 174.602 176.094 -0.013 0.000 1.059 182 V CA -0.784 61.522 62.300 0.011 0.000 1.138 182 V CB -0.676 31.148 31.823 0.002 0.000 0.940 182 V HN 0.469 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.286 175.998 177.300 -0.026 0.000 0.763 183 P CA 3.450 66.548 63.100 -0.003 0.000 1.069 183 P CB -1.802 29.906 31.700 0.012 0.000 0.743 184 P HA -0.225 nan 4.420 nan 0.000 0.233 184 P C 1.391 178.687 177.300 -0.007 0.000 1.141 184 P CA 2.308 65.365 63.100 -0.073 0.000 0.951 184 P CB -0.909 30.649 31.700 -0.236 0.000 0.778 185 V N -0.697 119.206 119.914 -0.019 0.000 2.809 185 V HA -0.059 4.056 4.120 -0.009 0.000 0.256 185 V C 1.351 177.419 176.094 -0.043 0.000 1.080 185 V CA 1.256 63.549 62.300 -0.012 0.000 1.102 185 V CB -1.069 30.731 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.558 120.946 120.400 -0.020 0.000 2.485 186 D HA 0.166 4.800 4.640 -0.009 0.000 0.221 186 D C 1.555 177.893 176.300 0.064 0.000 1.112 186 D CA 0.704 54.715 54.000 0.019 0.000 0.911 186 D CB 1.215 42.048 40.800 0.054 0.000 1.019 186 D HN 0.330 nan 8.370 nan 0.000 0.516 187 S N 3.031 118.776 115.700 0.076 0.000 2.574 187 S HA -0.257 4.207 4.470 -0.009 0.000 0.307 187 S C 0.843 175.486 174.600 0.073 0.000 1.244 187 S CA 1.206 59.450 58.200 0.074 0.000 1.144 187 S CB -0.500 62.756 63.200 0.094 0.000 1.130 187 S HN 1.272 nan 8.310 nan 0.000 0.444 188 A N -1.685 121.185 122.820 0.084 0.000 2.447 188 A HA 0.370 4.684 4.320 -0.009 0.000 0.348 188 A C 0.218 177.822 177.584 0.035 0.000 0.760 188 A CA 0.088 52.168 52.037 0.073 0.000 0.569 188 A CB -0.567 18.486 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.131 119.687 119.800 0.030 0.000 1.879 189 Q HA -0.115 4.220 4.340 -0.009 0.000 0.214 189 Q C 1.241 177.228 176.000 -0.022 0.000 0.973 189 Q CA 1.906 57.705 55.803 -0.007 0.000 0.856 189 Q CB -0.208 28.586 28.738 0.093 0.000 0.907 189 Q HN 0.918 nan 8.270 nan 0.000 0.436 190 D N 0.839 121.283 120.400 0.074 0.000 3.111 190 D HA -0.282 4.352 4.640 -0.009 0.000 0.190 190 D C 1.648 177.962 176.300 0.024 0.000 1.141 190 D CA 2.266 56.344 54.000 0.131 0.000 0.888 190 D CB -0.741 40.185 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.342 120.871 120.570 -0.068 0.000 2.163 191 I HA -0.234 3.930 4.170 -0.009 0.000 0.243 191 I C 2.381 178.271 176.117 -0.378 0.000 1.085 191 I CA 1.438 62.458 61.300 -0.467 0.000 1.347 191 I CB -0.565 37.205 38.000 -0.384 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.755 121.072 120.500 -0.305 0.000 2.078 192 R HA -0.054 4.280 4.340 -0.009 0.000 0.224 192 R C 2.424 178.586 176.300 -0.230 0.000 1.149 192 R CA 1.649 57.511 56.100 -0.397 0.000 0.916 192 R CB -1.093 28.683 30.300 -0.874 0.000 0.821 192 R HN 0.277 nan 8.270 nan 0.000 0.434 193 S N 1.295 116.923 115.700 -0.119 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.886 176.518 174.600 0.054 0.000 1.096 193 S CA 2.205 60.517 58.200 0.185 0.000 1.219 193 S CB -0.536 62.778 63.200 0.190 0.000 1.124 193 S HN 0.433 nan 8.310 nan 0.000 0.436 194 E N 0.989 121.173 120.200 -0.026 0.000 2.065 194 E HA -0.203 4.141 4.350 -0.009 0.000 0.201 194 E C 2.064 178.600 176.600 -0.106 0.000 1.016 194 E CA 1.784 58.146 56.400 -0.063 0.000 0.818 194 E CB -0.348 29.255 29.700 -0.162 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.327 119.164 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.239 4.480 -0.009 0.000 0.260 195 M C 2.428 178.672 176.300 -0.094 0.000 1.066 195 M CA 1.368 56.557 55.300 -0.184 0.000 1.089 195 M CB -0.472 31.982 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.517 119.806 119.300 -0.019 0.000 2.496 196 C HA -0.120 4.335 4.460 -0.009 0.000 0.281 196 C C 2.638 177.637 174.990 0.015 0.000 1.250 196 C CA 0.479 59.517 59.018 0.032 0.000 1.717 196 C CB -1.227 26.576 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.128 122.364 121.223 0.020 0.000 2.026 197 L HA -0.282 4.052 4.340 -0.009 0.000 0.231 197 L C 2.538 179.412 176.870 0.006 0.000 1.095 197 L CA 1.962 56.812 54.840 0.017 0.000 0.810 197 L CB -1.353 40.721 42.059 0.024 0.000 0.909 197 L HN 0.267 nan 8.230 nan 0.000 0.444 198 V N -1.026 118.882 119.914 -0.009 0.000 2.407 198 V HA -0.331 3.784 4.120 -0.009 0.000 0.248 198 V C 2.468 178.559 176.094 -0.006 0.000 1.055 198 V CA 2.051 64.345 62.300 -0.010 0.000 1.049 198 V CB -0.529 31.277 31.823 -0.027 0.000 0.662 198 V HN 0.390 nan 8.190 nan 0.000 0.455 199 M N -0.324 119.263 119.600 -0.021 0.000 2.073 199 M HA -0.251 4.224 4.480 -0.009 0.000 0.258 199 M C 2.372 178.682 176.300 0.017 0.000 1.070 199 M CA 2.186 57.481 55.300 -0.008 0.000 1.103 199 M CB -0.474 32.115 32.600 -0.018 0.000 1.321 199 M HN 0.412 nan 8.290 nan 0.000 0.405 200 E N -0.348 119.863 120.200 0.019 0.000 2.051 200 E HA -0.297 4.047 4.350 -0.009 0.000 0.192 200 E C 1.913 178.523 176.600 0.017 0.000 0.991 200 E CA 1.582 57.994 56.400 0.020 0.000 0.799 200 E CB -0.402 29.310 29.700 0.020 0.000 0.748 200 E HN 0.563 nan 8.360 nan 0.000 0.449 201 Q N 0.867 120.675 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.063 4.340 -0.009 0.000 0.211 201 Q C 2.165 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.206 58.017 55.803 0.012 0.000 0.868 201 Q CB -0.207 28.537 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.388 118.222 119.600 0.017 0.000 2.358 202 M HA -0.011 4.464 4.480 -0.009 0.000 0.264 202 M C 0.890 177.202 176.300 0.020 0.000 1.064 202 M CA 1.754 57.067 55.300 0.022 0.000 1.093 202 M CB 0.347 32.971 32.600 0.040 0.000 1.401 202 M HN 0.545 nan 8.290 nan 0.000 0.440 203 G N -0.704 108.108 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.168 203 G C -0.229 174.679 174.900 0.013 0.000 1.008 203 G CA -0.006 45.104 45.100 0.015 0.000 0.677 203 G HN 0.422 nan 8.290 nan 0.000 0.498 204 L N -0.241 120.995 121.223 0.023 0.000 2.448 204 L HA 0.891 5.225 4.340 -0.009 0.000 0.258 204 L C 0.579 177.460 176.870 0.019 0.000 1.104 204 L CA -1.510 53.345 54.840 0.025 0.000 0.800 204 L CB 1.052 43.146 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.190 121.112 119.914 0.012 0.000 2.409 205 V HA 0.387 4.501 4.120 -0.009 0.000 0.291 205 V C -0.108 176.013 176.094 0.044 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.852 33.665 31.823 -0.016 0.000 0.990 205 V HN 0.472 nan 8.190 nan 0.000 0.430 206 V N 4.879 124.825 119.914 0.052 0.000 2.607 206 V HA 0.339 4.453 4.120 -0.009 0.000 0.289 206 V C 0.852 176.982 176.094 0.060 0.000 1.053 206 V CA -0.107 62.237 62.300 0.074 0.000 0.996 206 V CB 1.598 33.465 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.380 122.625 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.113 176.735 176.600 0.037 0.000 0.946 207 E CA 0.565 57.000 56.400 0.058 0.000 1.038 207 E CB 1.390 31.136 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.274 124.124 122.820 0.050 0.000 2.624 208 A HA 0.315 4.629 4.320 -0.009 0.000 0.303 208 A C -1.689 175.981 177.584 0.143 0.000 0.885 208 A CA -0.918 51.130 52.037 0.018 0.000 0.639 208 A CB 0.038 19.045 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.044 119.185 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.618 174.807 175.328 0.161 0.000 1.186 209 H CA -0.136 55.962 56.048 0.082 0.000 1.134 209 H CB 1.129 30.913 29.762 0.036 0.000 1.824 209 H HN 2.042 nan 8.280 nan 0.000 0.554 210 H N -2.165 117.118 119.070 0.356 0.000 2.864 210 H HA 0.246 4.796 4.556 -0.009 0.000 0.265 210 H C -1.651 173.776 175.328 0.164 0.000 1.452 210 H CA -0.996 55.242 56.048 0.316 0.000 1.153 210 H CB 0.411 30.346 29.762 0.287 0.000 1.792 210 H HN 0.869 nan 8.280 nan 0.000 0.472 211 H N 1.214 120.458 119.070 0.289 0.000 2.646 211 H HA 0.227 4.778 4.556 -0.010 0.000 0.325 211 H C -0.059 175.438 175.328 0.282 0.000 1.075 211 H CA 0.041 56.155 56.048 0.111 0.000 1.421 211 H CB 1.072 30.915 29.762 0.135 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.703 122.887 120.200 -0.026 0.000 4.367 212 E HA 0.074 4.418 4.350 -0.009 0.000 0.345 212 E C 0.273 176.842 176.600 -0.050 0.000 1.312 212 E CA -0.319 56.126 56.400 0.075 0.000 2.005 212 E CB 0.610 30.210 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.097 119.606 119.914 -0.350 0.000 3.023 213 V HA 0.496 4.611 4.120 -0.009 0.000 0.384 213 V C -0.051 175.940 176.094 -0.172 0.000 1.289 213 V CA -0.403 61.652 62.300 -0.409 0.000 1.383 213 V CB -0.300 31.120 31.823 -0.671 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.158 122.624 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.913 4.320 -0.009 0.000 0.295 214 A C 1.205 178.889 177.584 0.167 0.000 1.121 214 A CA 0.298 52.368 52.037 0.056 0.000 0.742 214 A CB 1.048 20.107 19.000 0.098 0.000 1.181 214 A HN 0.499 nan 8.150 nan 0.000 0.454 215 T N 0.850 115.496 114.554 0.153 0.000 2.850 215 T HA -0.355 3.990 4.350 -0.009 0.000 0.232 215 T C 1.086 175.863 174.700 0.128 0.000 1.186 215 T CA 2.501 64.682 62.100 0.135 0.000 1.104 215 T CB -0.637 68.380 68.868 0.248 0.000 0.792 215 T HN 1.990 nan 8.240 nan 0.000 0.505 216 A N 1.136 124.148 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.142 178.995 177.584 0.448 0.000 1.142 216 A CA 0.200 52.429 52.037 0.320 0.000 0.841 216 A CB -0.187 18.979 19.000 0.275 0.000 1.083 216 A HN 1.771 nan 8.150 nan 0.000 0.479 217 G N 0.529 109.442 108.800 0.188 0.000 2.248 217 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G C -0.009 174.602 174.900 -0.483 0.000 1.082 217 G CA 0.070 45.143 45.100 -0.045 0.000 0.863 217 G HN 0.743 nan 8.290 nan 0.000 0.495 218 Q N -0.092 119.223 119.800 -0.808 0.000 2.307 218 Q HA 0.346 4.680 4.340 -0.009 0.000 0.259 218 Q C 0.115 175.481 176.000 -1.057 0.000 0.998 218 Q CA 0.174 55.267 55.803 -1.183 0.000 0.923 218 Q CB 0.342 28.427 28.738 -1.088 0.000 1.196 218 Q HN 0.623 nan 8.270 nan 0.000 0.416 219 N N 2.320 120.348 118.700 -1.119 0.000 2.238 219 N HA 0.332 5.066 4.740 -0.009 0.000 0.302 219 N C -1.498 173.198 175.510 -1.357 0.000 1.072 219 N CA -0.605 51.759 53.050 -1.144 0.000 0.792 219 N CB 2.078 40.020 38.487 -0.908 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.416 121.095 120.200 -0.868 0.000 2.292 220 E HA 0.527 4.871 4.350 -0.009 0.000 0.272 220 E C -1.762 174.684 176.600 -0.257 0.000 0.881 220 E CA -0.740 55.327 56.400 -0.555 0.000 0.754 220 E CB 1.572 30.973 29.700 -0.499 0.000 1.201 220 E HN 0.221 nan 8.360 nan 0.000 0.425 221 V N 2.415 122.406 119.914 0.129 0.000 2.531 221 V HA 0.719 4.833 4.120 -0.009 0.000 0.301 221 V C -0.266 176.028 176.094 0.334 0.000 1.034 221 V CA -0.763 61.706 62.300 0.281 0.000 0.865 221 V CB 1.314 33.337 31.823 0.334 0.000 0.995 221 V HN 0.780 nan 8.190 nan 0.000 0.424 222 A N 3.213 126.169 122.820 0.225 0.000 2.312 222 A HA 0.916 5.230 4.320 -0.009 0.000 0.328 222 A C -0.046 177.633 177.584 0.158 0.000 1.158 222 A CA -0.472 51.661 52.037 0.159 0.000 0.821 222 A CB 1.273 20.346 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.652 116.274 114.554 0.112 0.000 2.928 223 T HA 0.349 4.693 4.350 -0.009 0.000 0.296 223 T C -0.133 174.614 174.700 0.078 0.000 1.000 223 T CA -0.506 61.655 62.100 0.102 0.000 0.989 223 T CB 1.031 69.977 68.868 0.131 0.000 1.005 223 T HN 0.696 nan 8.240 nan 0.000 0.442 224 R N 2.362 122.905 120.500 0.072 0.000 2.504 224 R HA 0.149 4.483 4.340 -0.009 0.000 0.291 224 R C 0.588 176.845 176.300 -0.072 0.000 0.974 224 R CA -0.182 55.966 56.100 0.081 0.000 1.077 224 R CB -0.096 30.190 30.300 -0.024 0.000 0.926 224 R HN 0.634 nan 8.270 nan 0.000 0.407 225 F N 1.997 121.944 119.950 -0.005 0.000 2.670 225 F HA -0.138 4.384 4.527 -0.009 0.000 0.325 225 F C 0.241 176.030 175.800 -0.018 0.000 1.125 225 F CA -0.062 57.925 58.000 -0.021 0.000 1.345 225 F CB 0.180 39.160 39.000 -0.034 0.000 1.019 225 F HN 0.574 nan 8.300 nan 0.000 0.640 226 N N -2.109 116.570 118.700 -0.036 0.000 3.701 226 N HA 0.484 5.218 4.740 -0.009 0.000 0.328 226 N C -1.605 173.924 175.510 0.031 0.000 1.359 226 N CA -0.012 52.977 53.050 -0.101 0.000 0.622 226 N CB 1.182 39.602 38.487 -0.112 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.789 113.783 114.554 0.030 0.000 2.876 227 T HA 0.378 4.723 4.350 -0.009 0.000 0.289 227 T C 1.212 175.981 174.700 0.115 0.000 1.014 227 T CA -0.603 61.545 62.100 0.080 0.000 0.986 227 T CB 1.451 70.353 68.868 0.056 0.000 1.021 227 T HN 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.768 121.491 119.600 0.204 0.000 2.255 228 M HA -0.127 4.347 4.480 -0.009 0.000 0.260 228 M C 2.030 178.425 176.300 0.159 0.000 1.069 228 M CA 2.472 57.867 55.300 0.158 0.000 1.089 228 M CB -2.313 30.396 32.600 0.183 0.000 1.269 228 M HN 0.604 nan 8.290 nan 0.000 0.434 229 T N 0.081 114.733 114.554 0.163 0.000 2.649 229 T HA -0.223 4.121 4.350 -0.009 0.000 0.268 229 T C 1.808 176.614 174.700 0.178 0.000 1.036 229 T CA 2.341 64.542 62.100 0.169 0.000 1.157 229 T CB -0.403 68.510 68.868 0.075 0.000 0.861 229 T HN 0.408 nan 8.240 nan 0.000 0.445 230 K N 0.894 121.360 120.400 0.109 0.000 1.973 230 K HA -0.048 4.267 4.320 -0.009 0.000 0.210 230 K C 2.381 179.035 176.600 0.090 0.000 1.045 230 K CA 1.427 57.764 56.287 0.083 0.000 0.937 230 K CB -0.176 32.344 32.500 0.033 0.000 0.721 230 K HN 0.139 nan 8.250 nan 0.000 0.438 231 K N 0.429 120.862 120.400 0.055 0.000 2.020 231 K HA -0.198 4.116 4.320 -0.009 0.000 0.212 231 K C 1.822 178.492 176.600 0.116 0.000 1.050 231 K CA 1.831 58.138 56.287 0.034 0.000 0.929 231 K CB -0.606 31.868 32.500 -0.044 0.000 0.714 231 K HN 0.245 nan 8.250 nan 0.000 0.443 232 A N 1.928 124.882 122.820 0.223 0.000 1.881 232 A HA -0.316 3.999 4.320 -0.009 0.000 0.219 232 A C 2.023 179.572 177.584 -0.059 0.000 1.215 232 A CA 2.578 54.770 52.037 0.257 0.000 0.648 232 A CB -1.362 17.837 19.000 0.332 0.000 0.832 232 A HN 0.792 nan 8.150 nan 0.000 0.455 233 D N -0.466 120.008 120.400 0.124 0.000 2.263 233 D HA -0.176 4.458 4.640 -0.009 0.000 0.208 233 D C 1.474 177.804 176.300 0.050 0.000 0.971 233 D CA 1.409 55.482 54.000 0.121 0.000 0.867 233 D CB -0.485 40.529 40.800 0.357 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.235 120.466 120.200 0.052 0.000 2.106 234 E HA -0.096 4.248 4.350 -0.009 0.000 0.192 234 E C 2.364 178.993 176.600 0.048 0.000 0.984 234 E CA 0.287 56.717 56.400 0.050 0.000 0.806 234 E CB 0.121 29.848 29.700 0.045 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 I N 1.561 122.129 120.570 -0.004 0.000 2.208 235 I HA -0.249 3.915 4.170 -0.009 0.000 0.245 235 I C 2.334 178.409 176.117 -0.069 0.000 1.097 235 I CA 1.273 62.533 61.300 -0.067 0.000 1.363 235 I CB -0.992 36.916 38.000 -0.153 0.000 1.051 235 I HN 0.104 nan 8.210 nan 0.000 0.413 236 Q N 0.278 120.019 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.127 178.135 176.000 0.013 0.000 0.985 236 Q CA 1.400 57.162 55.803 -0.069 0.000 0.863 236 Q CB -0.268 28.435 28.738 -0.058 0.000 0.904 236 Q HN 0.419 nan 8.270 nan 0.000 0.422 237 I N -1.151 119.446 120.570 0.045 0.000 2.296 237 I HA -0.198 3.966 4.170 -0.009 0.000 0.242 237 I C 2.081 178.259 176.117 0.101 0.000 1.087 237 I CA 0.689 62.040 61.300 0.084 0.000 1.393 237 I CB -1.639 36.402 38.000 0.068 0.000 1.093 237 I HN 0.176 nan 8.210 nan 0.000 0.421 238 Y N 2.625 122.904 120.300 -0.034 0.000 2.133 238 Y HA -0.350 4.194 4.550 -0.009 0.000 0.279 238 Y C 2.545 178.376 175.900 -0.117 0.000 1.209 238 Y CA 2.108 60.176 58.100 -0.054 0.000 1.152 238 Y CB -0.182 38.242 38.460 -0.060 0.000 0.961 238 Y HN 0.083 nan 8.280 nan 0.000 0.512 239 K N -1.059 119.353 120.400 0.020 0.000 1.973 239 K HA -0.241 4.073 4.320 -0.009 0.000 0.210 239 K C 2.026 178.552 176.600 -0.123 0.000 1.045 239 K CA 1.708 57.852 56.287 -0.239 0.000 0.937 239 K CB -1.172 31.087 32.500 -0.402 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.042 122.287 120.300 -0.091 0.000 2.132 240 Y HA -0.320 4.225 4.550 -0.009 0.000 0.280 240 Y C 2.088 177.965 175.900 -0.038 0.000 1.193 240 Y CA 1.402 59.502 58.100 -0.000 0.000 1.157 240 Y CB -0.411 38.058 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.020 118.876 119.914 -0.031 0.000 2.307 241 V HA -0.284 3.831 4.120 -0.009 0.000 0.245 241 V C 2.303 178.229 176.094 -0.281 0.000 1.045 241 V CA 1.606 63.808 62.300 -0.163 0.000 1.024 241 V CB -0.538 31.226 31.823 -0.099 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 V N -0.409 119.284 119.914 -0.368 0.000 2.220 242 V HA -0.362 3.752 4.120 -0.009 0.000 0.246 242 V C 2.176 178.070 176.094 -0.334 0.000 1.049 242 V CA 2.652 64.638 62.300 -0.523 0.000 1.003 242 V CB -1.023 30.334 31.823 -0.775 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.233 118.718 119.070 -0.197 0.000 2.330 243 H HA -0.273 4.277 4.556 -0.009 0.000 0.290 243 H C 2.374 177.610 175.328 -0.152 0.000 1.111 243 H CA 2.332 58.303 56.048 -0.129 0.000 1.226 243 H CB -0.042 29.683 29.762 -0.061 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.722 117.914 118.700 -0.106 0.000 2.148 244 N HA -0.105 4.629 4.740 -0.009 0.000 0.186 244 N C 1.928 177.399 175.510 -0.064 0.000 1.031 244 N CA 1.036 53.986 53.050 -0.166 0.000 0.848 244 N CB 0.122 38.355 38.487 -0.423 0.000 1.005 244 N HN -0.015 nan 8.380 nan 0.000 0.427 245 V N 1.286 121.119 119.914 -0.135 0.000 2.295 245 V HA -0.228 3.887 4.120 -0.009 0.000 0.246 245 V C 2.296 178.337 176.094 -0.089 0.000 1.049 245 V CA 1.907 64.132 62.300 -0.126 0.000 1.024 245 V CB -1.062 30.580 31.823 -0.301 0.000 0.648 245 V HN 0.367 nan 8.190 nan 0.000 0.447 246 A N -0.112 122.614 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.952 4.320 -0.009 0.000 0.219 246 A C 2.288 179.917 177.584 0.074 0.000 1.191 246 A CA 2.534 54.517 52.037 -0.091 0.000 0.638 246 A CB -0.934 17.987 19.000 -0.131 0.000 0.823 246 A HN 0.766 nan 8.150 nan 0.000 0.451 247 H N -0.212 118.853 119.070 -0.008 0.000 2.436 247 H HA -0.009 4.542 4.556 -0.009 0.000 0.294 247 H C 2.093 177.465 175.328 0.073 0.000 1.048 247 H CA 1.527 57.594 56.048 0.033 0.000 1.353 247 H CB -0.298 29.467 29.762 0.005 0.000 1.414 247 H HN 0.560 nan 8.280 nan 0.000 0.536 248 R N -0.361 120.289 120.500 0.251 0.000 2.189 248 R HA -0.078 4.256 4.340 -0.009 0.000 0.223 248 R C 1.701 178.148 176.300 0.245 0.000 1.092 248 R CA 0.812 57.045 56.100 0.222 0.000 0.989 248 R CB -0.413 30.022 30.300 0.225 0.000 0.876 248 R HN 0.286 nan 8.270 nan 0.000 0.457 249 F N -0.894 119.030 119.950 -0.043 0.000 2.234 249 F HA 0.101 4.622 4.527 -0.009 0.000 0.296 249 F C 1.730 177.495 175.800 -0.058 0.000 1.089 249 F CA 0.915 58.890 58.000 -0.042 0.000 1.343 249 F CB 0.582 39.565 39.000 -0.028 0.000 1.040 249 F HN 0.394 nan 8.300 nan 0.000 0.498 250 G N -0.119 108.733 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G C -0.093 174.818 174.900 0.019 0.000 0.973 250 G CA -0.635 44.461 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.182 120.619 120.400 0.062 0.000 2.280 251 K HA 0.741 5.056 4.320 -0.009 0.000 0.234 251 K C -0.680 175.983 176.600 0.104 0.000 1.028 251 K CA -0.620 55.724 56.287 0.094 0.000 0.882 251 K CB 1.677 34.242 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.571 115.212 114.554 0.146 0.000 2.867 252 T HA 0.567 4.911 4.350 -0.009 0.000 0.282 252 T C -1.117 173.641 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.185 70.186 68.868 0.222 0.000 0.973 252 T HN 0.604 nan 8.240 nan 0.000 0.465 253 A N 2.349 125.225 122.820 0.093 0.000 2.350 253 A HA 0.781 5.095 4.320 -0.009 0.000 0.324 253 A C -0.175 177.417 177.584 0.013 0.000 1.118 253 A CA -0.632 51.375 52.037 -0.050 0.000 0.783 253 A CB 1.670 20.550 19.000 -0.201 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.220 115.686 114.554 -0.147 0.000 2.928 254 T HA 0.505 4.850 4.350 -0.009 0.000 0.296 254 T C -0.996 173.613 174.700 -0.152 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.016 0.000 0.989 254 T CB 0.043 68.986 68.868 0.124 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.731 124.809 119.950 0.213 0.000 2.757 255 F HA 0.317 4.839 4.527 -0.009 0.000 0.292 255 F C 1.095 176.989 175.800 0.157 0.000 1.204 255 F CA -0.657 57.451 58.000 0.180 0.000 1.417 255 F CB -0.591 38.480 39.000 0.119 0.000 1.001 255 F HN 0.472 nan 8.300 nan 0.000 0.508 256 M N -0.553 119.177 119.600 0.218 0.000 2.255 256 M HA 0.381 4.856 4.480 -0.009 0.000 0.336 256 M C -1.870 174.532 176.300 0.169 0.000 1.135 256 M CA -1.641 53.757 55.300 0.165 0.000 1.145 256 M CB 0.350 33.014 32.600 0.106 0.000 1.473 256 M HN -0.266 nan 8.290 nan 0.000 0.462 257 P HA 0.008 nan 4.420 nan 0.000 0.224 257 P C -0.043 177.340 177.300 0.138 0.000 1.157 257 P CA 1.296 64.480 63.100 0.140 0.000 0.799 257 P CB 0.182 31.940 31.700 0.096 0.000 0.809 258 K N -0.588 119.868 120.400 0.093 0.000 3.350 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.167 258 K C -1.888 174.721 176.600 0.015 0.000 1.058 258 K CA -1.356 54.980 56.287 0.082 0.000 0.783 258 K CB 0.538 33.101 32.500 0.104 0.000 0.872 258 K HN -0.184 nan 8.250 nan 0.000 0.561 259 P HA -0.209 nan 4.420 nan 0.000 0.216 259 P C 0.105 177.339 177.300 -0.110 0.000 1.157 259 P CA 1.497 64.532 63.100 -0.109 0.000 0.880 259 P CB 0.068 31.657 31.700 -0.186 0.000 0.791 260 M N -3.282 116.254 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.027 4.480 -0.009 0.000 0.302 260 M C -0.591 175.789 176.300 0.134 0.000 1.234 260 M CA -1.322 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.664 34.225 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.492 121.435 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.706 176.530 175.800 0.040 0.000 1.121 261 F CA 0.108 58.121 58.000 0.021 0.000 1.112 261 F CB 0.863 39.870 39.000 0.013 0.000 1.126 261 F HN 0.915 nan 8.300 nan 0.000 0.481 262 G N 3.918 112.573 108.800 -0.242 0.000 2.207 262 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.216 262 G C -0.421 174.443 174.900 -0.061 0.000 1.053 262 G CA 0.316 45.208 45.100 -0.346 0.000 0.764 262 G HN 0.786 nan 8.290 nan 0.000 0.495 263 D N -1.484 118.959 120.400 0.072 0.000 2.750 263 D HA 0.322 4.956 4.640 -0.009 0.000 0.142 263 D C 1.344 177.754 176.300 0.183 0.000 1.370 263 D CA 0.244 54.335 54.000 0.153 0.000 1.563 263 D CB 0.235 41.166 40.800 0.218 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.736 118.130 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.319 175.334 175.510 0.238 0.000 1.431 264 N CA 0.745 53.910 53.050 0.192 0.000 0.722 264 N CB 0.962 39.495 38.487 0.077 0.000 1.040 264 N HN 0.360 nan 8.380 nan 0.000 0.534 265 G N 2.644 111.676 108.800 0.386 0.000 2.637 265 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G C 0.240 175.292 174.900 0.254 0.000 0.110 265 G CA 1.073 46.389 45.100 0.361 0.000 1.187 265 G HN 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.247 117.108 115.700 0.269 0.000 2.574 266 S HA 0.381 4.846 4.470 -0.009 0.000 0.302 266 S C 0.915 175.602 174.600 0.144 0.000 1.270 266 S CA 0.163 58.444 58.200 0.134 0.000 1.040 266 S CB 1.277 64.575 63.200 0.163 0.000 0.767 266 S HN 1.939 nan 8.310 nan 0.000 0.494 267 G N 0.356 109.221 108.800 0.109 0.000 2.706 267 G HA2 0.558 4.513 3.960 -0.009 0.000 0.297 267 G HA3 0.558 4.513 3.960 -0.009 0.000 0.297 267 G C -1.175 173.787 174.900 0.103 0.000 1.403 267 G CA -1.014 44.163 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.823 122.490 119.600 0.113 0.000 2.152 268 M HA 0.368 4.842 4.480 -0.009 0.000 0.354 268 M C -0.302 176.090 176.300 0.154 0.000 1.173 268 M CA -0.508 54.841 55.300 0.082 0.000 1.110 268 M CB -0.231 32.392 32.600 0.039 0.000 1.366 268 M HN 0.650 nan 8.290 nan 0.000 0.415 269 H N 2.923 121.994 119.070 0.002 0.000 2.790 269 H HA 0.249 4.799 4.556 -0.009 0.000 0.358 269 H C -0.535 174.794 175.328 0.001 0.000 1.103 269 H CA -0.553 55.492 56.048 -0.005 0.000 1.426 269 H CB 0.612 30.354 29.762 -0.034 0.000 1.424 269 H HN 0.789 nan 8.280 nan 0.000 0.599 270 C N 2.811 122.204 119.300 0.154 0.000 2.397 270 C HA 0.331 4.785 4.460 -0.009 0.000 0.325 270 C C -0.126 175.005 174.990 0.236 0.000 1.201 270 C CA -1.117 58.028 59.018 0.212 0.000 1.377 270 C CB -0.439 27.524 27.740 0.373 0.000 2.038 270 C HN 0.829 nan 8.230 nan 0.000 0.457 271 H N 3.587 122.692 119.070 0.057 0.000 2.487 271 H HA 0.739 5.290 4.556 -0.009 0.000 0.333 271 H C 0.209 175.413 175.328 -0.207 0.000 1.114 271 H CA -0.332 55.681 56.048 -0.058 0.000 1.310 271 H CB 1.296 31.027 29.762 -0.052 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.797 120.244 119.600 -0.255 0.000 2.833 272 M HA 0.519 4.994 4.480 -0.009 0.000 0.270 272 M C -1.530 174.250 176.300 -0.866 0.000 1.209 272 M CA -0.898 54.019 55.300 -0.639 0.000 0.826 272 M CB 2.709 34.752 32.600 -0.930 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.372 116.407 115.700 -1.109 0.000 2.675 273 S HA 0.574 5.038 4.470 -0.009 0.000 0.297 273 S C -1.950 172.067 174.600 -0.972 0.000 1.035 273 S CA -0.945 56.267 58.200 -1.647 0.000 0.852 273 S CB 1.107 63.627 63.200 -1.134 0.000 1.051 273 S HN 1.115 nan 8.310 nan 0.000 0.451 274 L N 1.732 122.443 121.223 -0.855 0.000 2.334 274 L HA 1.115 5.449 4.340 -0.009 0.000 0.270 274 L C 0.290 177.128 176.870 -0.054 0.000 1.018 274 L CA -0.739 53.976 54.840 -0.209 0.000 0.811 274 L CB 0.898 42.952 42.059 -0.008 0.000 1.271 274 L HN 1.130 nan 8.230 nan 0.000 0.443 275 A N 0.443 123.252 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.121 4.320 -0.009 0.000 0.296 275 A C 0.105 177.704 177.584 0.025 0.000 1.094 275 A CA -0.472 51.568 52.037 0.005 0.000 0.718 275 A CB 1.938 20.923 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.258 120.672 120.400 0.023 0.000 2.218 276 K HA 0.170 4.484 4.320 -0.009 0.000 0.222 276 K C 1.199 177.807 176.600 0.014 0.000 1.030 276 K CA 1.220 57.520 56.287 0.021 0.000 0.946 276 K CB -0.414 32.098 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.885 117.821 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.662 176.175 175.510 0.006 0.000 1.045 277 N CA 1.169 54.223 53.050 0.007 0.000 0.928 277 N CB 0.242 38.731 38.487 0.004 0.000 1.118 277 N HN 0.338 nan 8.380 nan 0.000 0.471 278 G N 1.222 110.023 108.800 0.002 0.000 5.252 278 G HA2 0.203 4.157 3.960 -0.009 0.000 0.214 278 G HA3 0.203 4.157 3.960 -0.009 0.000 0.214 278 G C -0.829 174.067 174.900 -0.007 0.000 0.817 278 G CA -0.228 44.872 45.100 0.000 0.000 0.715 278 G HN 0.258 nan 8.290 nan 0.000 0.480 279 T N -1.408 113.142 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.766 4.350 -0.009 0.000 0.300 279 T C -0.435 174.265 174.700 -0.001 0.000 0.988 279 T CA -0.981 61.117 62.100 -0.005 0.000 0.993 279 T CB 0.950 69.819 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.172 122.868 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.942 4.740 -0.009 0.000 0.233 280 N C 1.037 176.589 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.845 39.299 38.487 -0.056 0.000 1.175 280 N HN 0.451 nan 8.380 nan 0.000 0.512 281 L N -1.107 120.172 121.223 0.094 0.000 2.922 281 L HA 0.036 4.371 4.340 -0.009 0.000 0.255 281 L C 0.225 177.171 176.870 0.126 0.000 1.165 281 L CA 0.645 55.538 54.840 0.088 0.000 0.875 281 L CB -1.991 40.106 42.059 0.064 0.000 1.075 281 L HN 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.528 119.372 119.950 -0.082 0.000 2.714 282 F HA 0.264 4.786 4.527 -0.009 0.000 0.294 282 F C 1.886 177.638 175.800 -0.078 0.000 1.120 282 F CA -0.029 57.911 58.000 -0.100 0.000 1.398 282 F CB 0.154 39.051 39.000 -0.172 0.000 1.120 282 F HN 0.199 nan 8.300 nan 0.000 0.589 283 S N -0.890 114.859 115.700 0.082 0.000 2.661 283 S HA 0.670 5.134 4.470 -0.009 0.000 0.265 283 S C 0.343 174.945 174.600 0.004 0.000 1.225 283 S CA 0.361 58.574 58.200 0.021 0.000 0.986 283 S CB 0.662 63.862 63.200 0.001 0.000 1.008 283 S HN 0.545 nan 8.310 nan 0.000 0.565 284 G N 1.157 109.954 108.800 -0.005 0.000 2.302 284 G HA2 0.125 4.079 3.960 -0.009 0.000 0.264 284 G HA3 0.125 4.079 3.960 -0.009 0.000 0.264 284 G C -1.520 173.377 174.900 -0.005 0.000 1.335 284 G CA -0.026 45.072 45.100 -0.003 0.000 0.982 284 G HN 0.832 nan 8.290 nan 0.000 0.473 285 D N 0.172 120.575 120.400 0.005 0.000 2.549 285 D HA 0.500 5.134 4.640 -0.009 0.000 0.270 285 D C 0.146 176.466 176.300 0.032 0.000 1.181 285 D CA 0.326 54.334 54.000 0.012 0.000 1.070 285 D CB 1.556 42.365 40.800 0.016 0.000 1.154 285 D HN 1.549 nan 8.370 nan 0.000 0.602 286 K N -0.176 120.257 120.400 0.054 0.000 6.320 286 K HA -0.245 4.069 4.320 -0.009 0.000 0.744 286 K C -1.437 175.260 176.600 0.162 0.000 1.766 286 K CA -0.264 56.084 56.287 0.101 0.000 1.669 286 K CB -2.137 30.415 32.500 0.087 0.000 2.014 286 K HN 0.655 nan 8.250 nan 0.000 0.322 287 Y N 1.469 121.782 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.356 4.550 -0.009 0.000 0.047 287 Y C 0.676 176.586 175.900 0.015 0.000 1.851 287 Y CA 2.137 60.257 58.100 0.032 0.000 1.295 287 Y CB -1.222 37.269 38.460 0.051 0.000 1.947 287 Y HN 1.884 nan 8.280 nan 0.000 0.279 288 A N 2.962 125.483 122.820 -0.498 0.000 2.783 288 A HA 0.148 4.463 4.320 -0.009 0.000 0.292 288 A C 2.486 179.926 177.584 -0.240 0.000 1.495 288 A CA 2.350 54.096 52.037 -0.485 0.000 0.787 288 A CB -1.890 16.570 19.000 -0.900 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.252 106.470 108.800 -0.129 0.000 2.512 289 G HA2 0.105 4.059 3.960 -0.009 0.000 0.254 289 G HA3 0.105 4.059 3.960 -0.009 0.000 0.254 289 G C 0.351 175.216 174.900 -0.058 0.000 1.199 289 G CA 0.168 45.224 45.100 -0.074 0.000 0.941 289 G HN 2.202 nan 8.290 nan 0.000 0.569 290 L N -1.987 119.209 121.223 -0.044 0.000 5.435 290 L HA 0.124 4.458 4.340 -0.009 0.000 0.289 290 L C 0.531 177.394 176.870 -0.013 0.000 1.068 290 L CA 1.774 56.598 54.840 -0.027 0.000 1.213 290 L CB -0.856 41.179 42.059 -0.040 0.000 1.970 290 L HN 2.884 nan 8.230 nan 0.000 0.824 291 S N -2.269 113.417 115.700 -0.023 0.000 2.608 291 S HA 0.416 4.880 4.470 -0.009 0.000 0.285 291 S C -0.001 174.606 174.600 0.013 0.000 1.108 291 S CA -0.069 58.129 58.200 -0.004 0.000 0.858 291 S CB 1.593 64.781 63.200 -0.019 0.000 1.077 291 S HN 0.765 nan 8.310 nan 0.000 0.450 292 E N 1.493 121.743 120.200 0.083 0.000 2.351 292 E HA -0.333 4.011 4.350 -0.009 0.000 0.249 292 E C 1.892 178.701 176.600 0.348 0.000 1.062 292 E CA 2.960 59.511 56.400 0.252 0.000 1.066 292 E CB -0.415 29.390 29.700 0.175 0.000 0.955 292 E HN 0.659 nan 8.360 nan 0.000 0.504 293 Q N -0.641 119.226 119.800 0.110 0.000 2.045 293 Q HA -0.370 3.964 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.123 176.000 -0.095 0.000 1.026 293 Q CA 2.213 58.002 55.803 -0.024 0.000 0.885 293 Q CB -0.958 27.692 28.738 -0.145 0.000 0.984 293 Q HN 0.480 nan 8.270 nan 0.000 0.414 294 A N 0.809 123.375 122.820 -0.424 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.286 179.739 177.584 -0.218 0.000 1.215 294 A CA 2.192 53.813 52.037 -0.693 0.000 0.648 294 A CB -1.042 17.687 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.695 119.446 121.223 -0.138 0.000 2.034 295 L HA -0.296 4.038 4.340 -0.009 0.000 0.217 295 L C 2.543 179.258 176.870 -0.259 0.000 1.077 295 L CA 2.336 57.035 54.840 -0.235 0.000 0.769 295 L CB -1.177 40.739 42.059 -0.239 0.000 0.890 295 L HN 0.564 nan 8.230 nan 0.000 0.435 296 Y N -2.918 117.368 120.300 -0.024 0.000 2.207 296 Y HA -0.306 4.238 4.550 -0.009 0.000 0.287 296 Y C 2.447 178.350 175.900 0.004 0.000 1.156 296 Y CA 1.533 59.638 58.100 0.007 0.000 1.182 296 Y CB -0.768 37.701 38.460 0.014 0.000 0.979 296 Y HN 0.080 nan 8.280 nan 0.000 0.521 297 Y N 0.305 120.627 120.300 0.037 0.000 2.060 297 Y HA -0.290 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.282 178.208 175.900 0.042 0.000 1.127 297 Y CA 1.860 59.993 58.100 0.055 0.000 1.104 297 Y CB -0.708 37.741 38.460 -0.019 0.000 0.983 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.388 121.064 120.570 0.176 0.000 2.285 298 I HA -0.389 3.776 4.170 -0.009 0.000 0.253 298 I C 2.537 178.665 176.117 0.018 0.000 1.104 298 I CA 1.724 63.065 61.300 0.068 0.000 1.372 298 I CB -1.212 36.712 38.000 -0.128 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.262 109.035 108.800 -0.046 0.000 2.524 299 G HA2 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G HA3 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.818 45.875 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.646 109.415 108.800 -0.051 0.000 2.649 300 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G C 1.827 176.710 174.900 -0.029 0.000 1.189 300 G CA 2.459 47.528 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.962 121.878 119.914 0.004 0.000 2.214 301 V HA -0.229 3.885 4.120 -0.009 0.000 0.244 301 V C 2.782 178.909 176.094 0.054 0.000 1.045 301 V CA 1.752 64.113 62.300 0.100 0.000 0.993 301 V CB -0.889 31.044 31.823 0.182 0.000 0.633 301 V HN 0.343 nan 8.190 nan 0.000 0.449 302 I N 0.192 120.795 120.570 0.056 0.000 2.182 302 I HA -0.377 3.788 4.170 -0.009 0.000 0.248 302 I C 2.539 178.593 176.117 -0.105 0.000 1.073 302 I CA 2.659 63.964 61.300 0.009 0.000 1.335 302 I CB -1.034 36.977 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 1.003 121.272 120.400 -0.218 0.000 1.978 303 K HA -0.155 4.160 4.320 -0.009 0.000 0.214 303 K C 1.745 178.003 176.600 -0.570 0.000 1.049 303 K CA 1.563 57.581 56.287 -0.448 0.000 0.939 303 K CB -0.212 31.892 32.500 -0.660 0.000 0.721 303 K HN 0.461 nan 8.250 nan 0.000 0.441 304 H N -0.393 118.523 119.070 -0.258 0.000 2.568 304 H HA 0.328 4.878 4.556 -0.009 0.000 0.302 304 H C 1.264 176.504 175.328 -0.147 0.000 1.065 304 H CA 0.338 56.197 56.048 -0.314 0.000 1.140 304 H CB 0.214 29.484 29.762 -0.820 0.000 1.474 304 H HN 0.323 nan 8.280 nan 0.000 0.545 305 A N 2.168 124.971 122.820 -0.027 0.000 1.881 305 A HA -0.310 4.005 4.320 -0.009 0.000 0.219 305 A C 2.320 179.902 177.584 -0.002 0.000 1.215 305 A CA 1.921 53.972 52.037 0.024 0.000 0.648 305 A CB -0.303 18.678 19.000 -0.031 0.000 0.832 305 A HN 0.372 nan 8.150 nan 0.000 0.455 306 K N -0.672 119.714 120.400 -0.024 0.000 2.000 306 K HA -0.194 4.121 4.320 -0.009 0.000 0.218 306 K C 2.377 179.018 176.600 0.069 0.000 1.053 306 K CA 1.476 57.765 56.287 0.004 0.000 0.946 306 K CB -0.629 31.868 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.287 125.166 122.820 0.098 0.000 1.927 307 A HA -0.220 4.094 4.320 -0.009 0.000 0.220 307 A C 2.238 179.928 177.584 0.176 0.000 1.185 307 A CA 2.064 54.193 52.037 0.153 0.000 0.639 307 A CB -0.999 18.137 19.000 0.225 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.406 121.097 120.570 0.202 0.000 2.099 308 I HA -0.297 3.867 4.170 -0.009 0.000 0.239 308 I C 1.951 178.209 176.117 0.236 0.000 1.066 308 I CA 2.123 63.571 61.300 0.246 0.000 1.324 308 I CB -1.568 36.626 38.000 0.324 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.649 121.477 118.700 0.214 0.000 2.588 309 N HA -0.110 4.624 4.740 -0.009 0.000 0.190 309 N C 1.518 177.168 175.510 0.234 0.000 1.094 309 N CA 1.345 54.516 53.050 0.202 0.000 0.921 309 N CB -0.609 37.892 38.487 0.023 0.000 0.959 309 N HN 0.479 nan 8.380 nan 0.000 0.448 310 A N 0.101 123.052 122.820 0.217 0.000 2.016 310 A HA 0.159 4.473 4.320 -0.009 0.000 0.217 310 A C 2.130 179.890 177.584 0.292 0.000 1.162 310 A CA 0.435 52.627 52.037 0.257 0.000 0.662 310 A CB -0.301 18.822 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.643 119.676 121.223 0.160 0.000 2.221 311 L HA 0.138 4.472 4.340 -0.009 0.000 0.202 311 L C 1.856 178.773 176.870 0.079 0.000 1.074 311 L CA 1.151 56.002 54.840 0.019 0.000 0.795 311 L CB -0.111 41.885 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.246 122.653 122.820 0.131 0.000 2.965 312 A HA 0.322 4.637 4.320 -0.009 0.000 0.304 312 A C -0.323 177.343 177.584 0.137 0.000 1.214 312 A CA -0.118 51.987 52.037 0.114 0.000 0.977 312 A CB -0.278 18.801 19.000 0.132 0.000 1.127 312 A HN 0.401 nan 8.150 nan 0.000 0.572 313 N N 0.291 119.055 118.700 0.107 0.000 2.968 313 N HA 0.177 4.911 4.740 -0.009 0.000 0.192 313 N C -3.461 172.077 175.510 0.047 0.000 1.357 313 N CA -0.318 52.718 53.050 -0.022 0.000 1.069 313 N CB 1.239 39.603 38.487 -0.204 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.359 nan 4.420 nan 0.000 0.314 314 P C -0.475 176.892 177.300 0.113 0.000 1.306 314 P CA 0.156 63.351 63.100 0.157 0.000 0.782 314 P CB 0.228 32.026 31.700 0.164 0.000 1.337 315 T N -2.936 111.678 114.554 0.100 0.000 0.626 315 T HA -0.211 4.134 4.350 -0.009 0.000 0.764 315 T C 0.921 175.700 174.700 0.132 0.000 0.991 315 T CA 1.004 63.153 62.100 0.080 0.000 4.028 315 T CB -2.469 66.425 68.868 0.042 0.000 2.274 315 T HN 0.581 nan 8.240 nan 0.000 0.391 316 T N 3.576 118.224 114.554 0.157 0.000 2.575 316 T HA -0.448 3.896 4.350 -0.009 0.000 0.228 316 T C 1.710 176.523 174.700 0.189 0.000 1.332 316 T CA 2.773 64.981 62.100 0.180 0.000 1.074 316 T CB -1.143 67.769 68.868 0.072 0.000 0.806 316 T HN 0.998 nan 8.240 nan 0.000 0.475 317 N N -0.105 118.654 118.700 0.098 0.000 2.069 317 N HA -0.222 4.512 4.740 -0.009 0.000 0.196 317 N C 2.024 177.580 175.510 0.076 0.000 1.024 317 N CA 1.692 54.786 53.050 0.073 0.000 0.869 317 N CB -0.351 38.159 38.487 0.039 0.000 1.035 317 N HN 0.344 nan 8.380 nan 0.000 0.434 318 S N -0.730 114.995 115.700 0.042 0.000 2.406 318 S HA -0.265 4.199 4.470 -0.009 0.000 0.242 318 S C 1.394 175.885 174.600 -0.182 0.000 1.079 318 S CA 1.812 59.947 58.200 -0.108 0.000 1.133 318 S CB -0.618 62.443 63.200 -0.233 0.000 1.005 318 S HN 0.553 nan 8.310 nan 0.000 0.443 319 Y N 1.059 121.396 120.300 0.062 0.000 2.583 319 Y HA 0.184 4.728 4.550 -0.010 0.000 0.293 319 Y C 2.116 178.046 175.900 0.050 0.000 1.157 319 Y CA 0.475 58.606 58.100 0.051 0.000 1.315 319 Y CB -0.029 38.448 38.460 0.028 0.000 1.021 319 Y HN 0.235 nan 8.280 nan 0.000 0.536 320 K N 0.417 120.909 120.400 0.153 0.000 2.459 320 K HA -0.023 4.292 4.320 -0.009 0.000 0.193 320 K C 1.855 178.529 176.600 0.123 0.000 1.030 320 K CA 0.540 56.895 56.287 0.114 0.000 1.026 320 K CB 0.128 32.676 32.500 0.080 0.000 0.809 320 K HN 0.478 nan 8.250 nan 0.000 0.504 321 R N -0.068 120.501 120.500 0.114 0.000 2.167 321 R HA 0.095 4.429 4.340 -0.009 0.000 0.201 321 R C 1.173 177.546 176.300 0.122 0.000 1.024 321 R CA 0.193 56.367 56.100 0.123 0.000 1.053 321 R CB -0.332 30.034 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.695 123.979 121.223 0.103 0.000 2.855 322 L HA 0.216 4.551 4.340 -0.009 0.000 0.245 322 L C -0.466 176.493 176.870 0.148 0.000 1.276 322 L CA -0.243 54.666 54.840 0.115 0.000 1.118 322 L CB 0.917 43.008 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.897 120.895 119.914 0.139 0.000 2.546 323 V HA 0.228 4.343 4.120 -0.009 0.000 0.284 323 V C -1.776 174.396 176.094 0.129 0.000 1.050 323 V CA -1.662 60.713 62.300 0.125 0.000 0.981 323 V CB 1.332 33.229 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.075 nan 4.420 nan 0.000 0.256 324 P C 0.371 177.766 177.300 0.157 0.000 1.173 324 P CA 0.708 63.877 63.100 0.117 0.000 0.768 324 P CB 0.413 32.163 31.700 0.084 0.000 0.758 325 G N 2.152 111.082 108.800 0.217 0.000 3.157 325 G HA2 0.387 4.342 3.960 -0.009 0.000 0.206 325 G HA3 0.387 4.342 3.960 -0.009 0.000 0.206 325 G C -0.008 175.244 174.900 0.586 0.000 1.903 325 G CA 0.320 45.652 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.305 116.042 120.300 0.079 0.000 3.153 326 Y HA 0.202 4.747 4.550 -0.010 0.000 0.359 326 Y C 1.402 177.355 175.900 0.088 0.000 0.935 326 Y CA 0.560 58.712 58.100 0.086 0.000 0.896 326 Y CB -0.241 38.267 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.761 122.625 120.200 -0.560 0.000 2.079 327 E HA 0.384 4.728 4.350 -0.009 0.000 0.191 327 E C 1.042 177.581 176.600 -0.102 0.000 0.961 327 E CA 0.967 57.039 56.400 -0.547 0.000 0.823 327 E CB -0.065 29.270 29.700 -0.608 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.721 126.558 122.820 0.028 0.000 2.492 328 A HA 0.182 4.497 4.320 -0.009 0.000 0.254 328 A C -2.139 175.511 177.584 0.111 0.000 1.091 328 A CA -0.818 51.283 52.037 0.106 0.000 0.768 328 A CB -0.137 18.956 19.000 0.155 0.000 1.028 328 A HN -0.022 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.240 177.627 177.300 0.144 0.000 1.740 329 P CA -0.143 63.035 63.100 0.129 0.000 1.125 329 P CB 0.577 32.359 31.700 0.137 0.000 1.747 330 V N -0.369 119.611 119.914 0.109 0.000 3.432 330 V HA 0.285 4.400 4.120 -0.009 0.000 0.298 330 V C 0.759 176.883 176.094 0.049 0.000 1.464 330 V CA -0.003 62.340 62.300 0.070 0.000 1.046 330 V CB -0.205 31.665 31.823 0.077 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.606 121.245 119.600 0.065 0.000 2.242 331 M HA 0.432 4.907 4.480 -0.009 0.000 0.344 331 M C -0.717 175.613 176.300 0.050 0.000 1.140 331 M CA -0.139 55.187 55.300 0.044 0.000 1.160 331 M CB 1.372 33.997 32.600 0.042 0.000 1.491 331 M HN 0.164 nan 8.290 nan 0.000 0.459 332 L N 2.859 124.097 121.223 0.025 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.118 177.004 176.870 0.026 0.000 1.088 332 L CA 0.080 54.949 54.840 0.047 0.000 0.975 332 L CB -0.040 42.033 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.350 124.192 122.820 0.037 0.000 2.529 333 A HA 0.908 5.222 4.320 -0.009 0.000 0.296 333 A C -1.765 175.847 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.063 0.000 0.671 333 A CB 1.363 20.252 19.000 -0.186 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.935 117.380 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.465 176.435 175.900 0.117 0.000 1.019 334 Y CA -0.193 57.955 58.100 0.079 0.000 1.032 334 Y CB 1.846 40.361 38.460 0.090 0.000 1.284 334 Y HN 0.635 nan 8.280 nan 0.000 0.466 335 S N 0.426 116.308 115.700 0.304 0.000 3.050 335 S HA 0.409 4.873 4.470 -0.009 0.000 0.261 335 S C 0.832 175.559 174.600 0.212 0.000 1.057 335 S CA 0.662 59.005 58.200 0.239 0.000 1.012 335 S CB -0.276 62.978 63.200 0.091 0.000 0.919 335 S HN 1.983 nan 8.310 nan 0.000 0.429 336 A N 1.245 124.139 122.820 0.123 0.000 3.168 336 A HA -0.141 4.173 4.320 -0.009 0.000 0.249 336 A C 0.605 178.218 177.584 0.048 0.000 1.280 336 A CA 1.864 53.929 52.037 0.047 0.000 1.128 336 A CB -2.076 16.926 19.000 0.003 0.000 1.160 336 A HN 0.973 nan 8.150 nan 0.000 0.900 337 R N -3.328 117.211 120.500 0.064 0.000 4.837 337 R HA 0.202 4.537 4.340 -0.009 0.000 0.225 337 R C 0.250 176.581 176.300 0.053 0.000 0.896 337 R CA -0.108 56.024 56.100 0.054 0.000 0.587 337 R CB -0.631 29.698 30.300 0.049 0.000 2.075 337 R HN 0.804 nan 8.270 nan 0.000 0.355 338 N N 2.371 121.097 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.152 175.686 175.510 0.039 0.000 0.971 338 N CA 0.993 54.063 53.050 0.035 0.000 0.861 338 N CB 0.027 38.522 38.487 0.013 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.787 121.313 120.500 0.042 0.000 3.564 339 R HA -0.069 4.265 4.340 -0.009 0.000 0.211 339 R C 1.115 177.444 176.300 0.048 0.000 0.862 339 R CA 1.297 57.423 56.100 0.043 0.000 1.169 339 R CB -1.029 29.291 30.300 0.033 0.000 0.784 339 R HN 0.399 nan 8.270 nan 0.000 0.444 340 S N -2.728 113.003 115.700 0.051 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.142 174.789 174.600 0.077 0.000 1.022 340 S CA 1.339 59.585 58.200 0.076 0.000 1.520 340 S CB -1.820 61.432 63.200 0.086 0.000 1.942 340 S HN 1.287 nan 8.310 nan 0.000 0.555 341 A N 1.863 124.722 122.820 0.065 0.000 2.410 341 A HA 0.585 4.899 4.320 -0.009 0.000 0.292 341 A C 1.170 178.812 177.584 0.096 0.000 1.232 341 A CA 0.809 52.886 52.037 0.066 0.000 0.893 341 A CB 0.120 19.150 19.000 0.050 0.000 1.131 341 A HN 1.363 nan 8.150 nan 0.000 0.530 342 S N 2.607 118.390 115.700 0.137 0.000 2.547 342 S HA 0.080 4.544 4.470 -0.009 0.000 0.235 342 S C 0.501 175.213 174.600 0.187 0.000 0.980 342 S CA 0.521 58.849 58.200 0.213 0.000 0.941 342 S CB -0.350 63.062 63.200 0.353 0.000 0.763 342 S HN 0.546 nan 8.310 nan 0.000 0.532 343 I N 1.701 122.367 120.570 0.161 0.000 2.439 343 I HA 0.451 4.616 4.170 -0.009 0.000 0.285 343 I C -0.266 175.939 176.117 0.146 0.000 1.021 343 I CA -0.447 60.949 61.300 0.160 0.000 1.091 343 I CB 1.811 39.948 38.000 0.229 0.000 1.242 343 I HN 0.139 nan 8.210 nan 0.000 0.439 344 R N 7.378 127.926 120.500 0.080 0.000 2.437 344 R HA 0.535 4.869 4.340 -0.009 0.000 0.310 344 R C -0.625 175.689 176.300 0.023 0.000 0.955 344 R CA -0.629 55.510 56.100 0.065 0.000 0.851 344 R CB 1.299 31.618 30.300 0.032 0.000 1.161 344 R HN 0.580 nan 8.270 nan 0.000 0.446 345 I N 3.778 124.373 120.570 0.042 0.000 2.310 345 I HA 0.444 4.608 4.170 -0.009 0.000 0.287 345 I C -2.476 173.601 176.117 -0.066 0.000 1.073 345 I CA -3.253 58.029 61.300 -0.030 0.000 1.216 345 I CB 0.255 38.245 38.000 -0.016 0.000 1.415 345 I HN 0.459 nan 8.210 nan 0.000 0.480 346 P HA 0.011 nan 4.420 nan 0.000 0.270 346 P C 0.613 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.018 63.062 63.100 -0.093 0.000 0.785 346 P CB 1.521 33.133 31.700 -0.147 0.000 0.923 347 V N 2.382 122.252 119.914 -0.073 0.000 4.170 347 V HA -0.097 4.017 4.120 -0.009 0.000 0.295 347 V C 1.158 177.197 176.094 -0.091 0.000 1.025 347 V CA 1.784 64.037 62.300 -0.079 0.000 1.092 347 V CB 0.095 31.887 31.823 -0.053 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.429 117.436 119.914 -0.082 0.000 4.732 348 V HA 0.772 4.887 4.120 -0.009 0.000 0.145 348 V C 1.034 177.085 176.094 -0.072 0.000 1.249 348 V CA 1.044 63.292 62.300 -0.086 0.000 1.164 348 V CB -0.545 31.220 31.823 -0.095 0.000 1.415 348 V HN 2.717 nan 8.190 nan 0.000 0.617 349 A N 0.799 123.581 122.820 -0.062 0.000 4.951 349 A HA -0.135 4.179 4.320 -0.009 0.000 0.255 349 A C 0.713 178.266 177.584 -0.052 0.000 2.318 349 A CA 0.839 52.845 52.037 -0.051 0.000 0.714 349 A CB -2.418 16.553 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.615 118.284 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.849 4.470 -0.009 0.000 0.293 350 S C -0.889 173.674 174.600 -0.062 0.000 1.248 350 S CA -0.026 58.143 58.200 -0.052 0.000 1.096 350 S CB 0.592 63.759 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.156 nan 4.420 nan 0.000 0.221 351 P C 1.203 178.465 177.300 -0.062 0.000 1.145 351 P CA 0.693 63.762 63.100 -0.052 0.000 0.795 351 P CB 0.171 31.849 31.700 -0.037 0.000 0.775 352 K N 0.511 120.874 120.400 -0.062 0.000 2.144 352 K HA -0.123 4.191 4.320 -0.009 0.000 0.209 352 K C 1.177 177.713 176.600 -0.106 0.000 1.047 352 K CA 1.429 57.673 56.287 -0.071 0.000 0.927 352 K CB -0.574 31.888 32.500 -0.062 0.000 0.716 352 K HN 0.172 nan 8.250 nan 0.000 0.454 353 A N 1.428 124.176 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.739 4.320 -0.009 0.000 0.333 353 A C -0.778 176.712 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.545 19.425 19.000 -0.200 0.000 1.108 353 A HN 0.054 nan 8.150 nan 0.000 0.469 354 R N 1.143 121.558 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.159 4.340 -0.009 0.000 0.301 354 R C -0.236 175.975 176.300 -0.147 0.000 0.962 354 R CA -0.216 55.814 56.100 -0.117 0.000 0.882 354 R CB 0.760 31.019 30.300 -0.067 0.000 1.143 354 R HN 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.049 123.446 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.898 4.340 -0.009 0.000 0.258 355 R C -1.065 175.140 176.300 -0.158 0.000 1.172 355 R CA -0.863 55.097 56.100 -0.232 0.000 1.003 355 R CB 0.622 30.716 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.038 121.494 120.570 -0.191 0.000 2.447 356 I HA 0.315 4.480 4.170 -0.009 0.000 0.287 356 I C -0.918 175.140 176.117 -0.098 0.000 1.023 356 I CA -0.455 60.797 61.300 -0.080 0.000 1.083 356 I CB 1.779 39.804 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.471 126.636 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.734 4.350 -0.009 0.000 0.266 357 E C -1.149 175.471 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.090 0.000 0.750 357 E CB 1.778 31.557 29.700 0.130 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.754 124.676 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.103 174.831 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.572 62.300 -0.111 0.000 0.830 358 V CB 0.559 32.307 31.823 -0.125 0.000 1.012 358 V HN 0.567 nan 8.190 nan 0.000 0.452 359 R N 6.558 126.914 120.500 -0.240 0.000 2.255 359 R HA 0.771 5.105 4.340 -0.009 0.000 0.326 359 R C -0.103 176.199 176.300 0.003 0.000 0.986 359 R CA -0.109 55.851 56.100 -0.233 0.000 0.847 359 R CB 0.733 30.671 30.300 -0.605 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.450 117.555 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.376 173.459 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.437 38.602 39.000 0.065 0.000 1.238 360 F HN 0.253 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.266 361 P C -1.236 176.134 177.300 0.117 0.000 1.195 361 P CA 0.765 63.947 63.100 0.135 0.000 0.768 361 P CB 0.643 32.337 31.700 -0.010 0.000 0.838 362 D N 1.857 122.307 120.400 0.084 0.000 2.619 362 D HA 0.291 4.925 4.640 -0.009 0.000 0.241 362 D C -2.151 174.186 176.300 0.061 0.000 1.087 362 D CA -2.449 51.600 54.000 0.083 0.000 0.851 362 D CB 0.619 41.470 40.800 0.085 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.257 nan 4.420 nan 0.000 0.223 363 P C 0.722 178.046 177.300 0.041 0.000 1.138 363 P CA 1.146 64.303 63.100 0.094 0.000 0.787 363 P CB -0.099 31.795 31.700 0.323 0.000 0.752 364 A N -1.682 121.171 122.820 0.056 0.000 2.337 364 A HA 0.496 4.810 4.320 -0.009 0.000 0.227 364 A C 1.073 178.655 177.584 -0.003 0.000 1.259 364 A CA 0.191 52.256 52.037 0.045 0.000 0.870 364 A CB -0.267 18.781 19.000 0.080 0.000 0.927 364 A HN 0.271 nan 8.150 nan 0.000 0.497 365 A N 0.603 123.380 122.820 -0.072 0.000 2.330 365 A HA 0.580 4.894 4.320 -0.009 0.000 0.329 365 A C -0.564 176.909 177.584 -0.186 0.000 1.135 365 A CA -0.940 51.042 52.037 -0.092 0.000 0.817 365 A CB 0.417 19.356 19.000 -0.102 0.000 1.269 365 A HN 0.391 nan 8.150 nan 0.000 0.469 366 N N 2.175 120.793 118.700 -0.136 0.000 2.416 366 N HA 0.217 4.951 4.740 -0.009 0.000 0.265 366 N C -2.526 172.730 175.510 -0.424 0.000 1.195 366 N CA -1.866 51.053 53.050 -0.219 0.000 0.943 366 N CB 0.171 38.612 38.487 -0.078 0.000 1.115 366 N HN 0.184 nan 8.380 nan 0.000 0.481 367 P HA -0.225 nan 4.420 nan 0.000 0.218 367 P C 0.738 177.512 177.300 -0.876 0.000 1.150 367 P CA 1.490 63.890 63.100 -1.168 0.000 0.841 367 P CB -0.042 31.146 31.700 -0.854 0.000 0.784 368 Y N -0.691 119.426 120.300 -0.305 0.000 2.034 368 Y HA -0.229 4.315 4.550 -0.009 0.000 0.269 368 Y C 2.526 178.340 175.900 -0.143 0.000 1.125 368 Y CA 0.613 58.626 58.100 -0.146 0.000 1.097 368 Y CB -1.310 37.096 38.460 -0.091 0.000 0.978 368 Y HN -0.194 nan 8.280 nan 0.000 0.480 369 L N -0.602 120.652 121.223 0.052 0.000 1.971 369 L HA -0.339 3.995 4.340 -0.009 0.000 0.215 369 L C 2.835 179.722 176.870 0.028 0.000 1.072 369 L CA 1.526 56.407 54.840 0.069 0.000 0.758 369 L CB -1.292 40.776 42.059 0.014 0.000 0.889 369 L HN 0.548 nan 8.230 nan 0.000 0.433 370 C N 0.616 119.836 119.300 -0.132 0.000 2.359 370 C HA -0.280 4.174 4.460 -0.009 0.000 0.277 370 C C 2.758 177.718 174.990 -0.050 0.000 1.192 370 C CA 1.208 60.133 59.018 -0.154 0.000 1.759 370 C CB -1.137 26.375 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.508 121.328 119.950 -0.216 0.000 2.043 371 F HA -0.179 4.343 4.527 -0.009 0.000 0.297 371 F C 2.749 178.488 175.800 -0.101 0.000 1.121 371 F CA 1.319 58.995 58.000 -0.540 0.000 1.199 371 F CB -1.008 37.435 39.000 -0.928 0.000 0.968 371 F HN 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.722 123.653 122.820 0.185 0.000 1.859 372 A HA -0.330 3.985 4.320 -0.009 0.000 0.218 372 A C 2.366 180.126 177.584 0.294 0.000 1.242 372 A CA 2.651 54.816 52.037 0.214 0.000 0.661 372 A CB -1.588 17.485 19.000 0.121 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.308 121.698 122.820 0.310 0.000 1.927 373 A HA -0.132 4.182 4.320 -0.009 0.000 0.220 373 A C 2.104 179.899 177.584 0.353 0.000 1.185 373 A CA 2.021 54.231 52.037 0.288 0.000 0.639 373 A CB -0.649 18.449 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.423 121.016 121.223 0.361 0.000 1.956 374 L HA -0.190 4.144 4.340 -0.009 0.000 0.216 374 L C 2.509 179.638 176.870 0.432 0.000 1.073 374 L CA 2.008 57.109 54.840 0.435 0.000 0.762 374 L CB -1.296 41.110 42.059 0.578 0.000 0.889 374 L HN 0.512 nan 8.230 nan 0.000 0.433 375 L N -1.130 120.422 121.223 0.548 0.000 1.951 375 L HA -0.328 4.007 4.340 -0.009 0.000 0.222 375 L C 2.617 179.662 176.870 0.292 0.000 1.078 375 L CA 2.090 57.233 54.840 0.505 0.000 0.778 375 L CB -0.483 41.900 42.059 0.540 0.000 0.893 375 L HN 0.318 nan 8.230 nan 0.000 0.436 376 M N -0.463 119.296 119.600 0.266 0.000 2.146 376 M HA -0.298 4.176 4.480 -0.009 0.000 0.251 376 M C 2.247 178.706 176.300 0.264 0.000 1.083 376 M CA 2.300 57.706 55.300 0.176 0.000 1.076 376 M CB -1.570 31.107 32.600 0.127 0.000 1.332 376 M HN 0.541 nan 8.290 nan 0.000 0.400 377 A N -0.808 122.209 122.820 0.329 0.000 1.831 377 A HA 0.146 4.460 4.320 -0.009 0.000 0.213 377 A C 2.349 179.920 177.584 -0.021 0.000 1.223 377 A CA 1.757 53.921 52.037 0.211 0.000 0.604 377 A CB -1.630 17.426 19.000 0.094 0.000 0.878 377 A HN 0.476 nan 8.150 nan 0.000 0.450 378 G N 0.663 109.292 108.800 -0.286 0.000 2.873 378 G HA2 -0.403 3.552 3.960 -0.009 0.000 0.233 378 G HA3 -0.403 3.552 3.960 -0.009 0.000 0.233 378 G C 1.380 175.835 174.900 -0.741 0.000 1.124 378 G CA 2.393 46.761 45.100 -1.220 0.000 0.747 378 G HN 1.039 nan 8.290 nan 0.000 0.644 379 L N -0.223 120.883 121.223 -0.195 0.000 2.162 379 L HA 0.284 4.618 4.340 -0.009 0.000 0.205 379 L C 1.983 178.929 176.870 0.126 0.000 1.086 379 L CA 2.146 57.054 54.840 0.113 0.000 0.778 379 L CB -1.302 40.930 42.059 0.287 0.000 0.928 379 L HN 0.253 nan 8.230 nan 0.000 0.446 380 D N 0.245 120.732 120.400 0.145 0.000 2.271 380 D HA -0.145 4.490 4.640 -0.009 0.000 0.207 380 D C 2.038 178.429 176.300 0.151 0.000 0.983 380 D CA 1.579 55.682 54.000 0.172 0.000 0.878 380 D CB -0.258 40.674 40.800 0.220 0.000 0.920 380 D HN 0.460 nan 8.370 nan 0.000 0.479 381 G N 0.402 109.267 108.800 0.109 0.000 2.456 381 G HA2 -0.134 3.820 3.960 -0.009 0.000 0.213 381 G HA3 -0.134 3.820 3.960 -0.009 0.000 0.213 381 G C 1.622 176.664 174.900 0.237 0.000 1.215 381 G CA 0.415 45.593 45.100 0.131 0.000 0.805 381 G HN 0.276 nan 8.290 nan 0.000 0.537 382 I N 0.824 121.520 120.570 0.211 0.000 2.147 382 I HA -0.181 3.983 4.170 -0.009 0.000 0.245 382 I C 2.404 178.548 176.117 0.045 0.000 1.059 382 I CA 1.478 62.893 61.300 0.192 0.000 1.320 382 I CB -0.433 37.686 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.120 121.577 120.400 0.095 0.000 2.345 383 K HA -0.126 4.188 4.320 -0.009 0.000 0.247 383 K C 0.679 177.318 176.600 0.065 0.000 0.935 383 K CA 0.447 56.778 56.287 0.073 0.000 1.019 383 K CB -0.748 31.823 32.500 0.120 0.000 1.182 383 K HN 0.455 nan 8.250 nan 0.000 0.677 384 N N 2.330 121.087 118.700 0.094 0.000 2.381 384 N HA -0.097 4.638 4.740 -0.009 0.000 0.288 384 N C 0.236 175.838 175.510 0.154 0.000 1.346 384 N CA 0.375 53.483 53.050 0.097 0.000 0.970 384 N CB 0.013 38.553 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.771 122.277 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.084 177.005 176.600 0.535 0.000 1.071 385 K CA 1.303 57.822 56.287 0.387 0.000 0.377 385 K CB -1.057 31.586 32.500 0.238 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.949 121.670 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.874 175.214 176.117 -0.049 0.000 1.852 386 I CA 1.652 63.010 61.300 0.098 0.000 2.037 386 I CB -0.235 37.822 38.000 0.094 0.000 3.778 386 I HN 0.744 nan 8.210 nan 0.000 0.169 387 H N 8.864 127.832 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.907 4.556 -0.009 0.000 0.335 387 H C -2.149 173.096 175.328 -0.138 0.000 0.990 387 H CA -1.296 54.590 56.048 -0.270 0.000 1.393 387 H CB 1.930 31.532 29.762 -0.267 0.000 1.742 387 H HN 0.389 nan 8.280 nan 0.000 0.501 388 P HA -0.262 nan 4.420 nan 0.000 0.221 388 P C 0.887 177.971 177.300 -0.360 0.000 1.107 388 P CA 2.600 65.490 63.100 -0.350 0.000 0.986 388 P CB 0.068 31.557 31.700 -0.353 0.000 0.774 389 G N -1.312 106.998 108.800 -0.817 0.000 2.464 389 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G C -0.886 173.945 174.900 -0.114 0.000 1.186 389 G CA 0.012 44.947 45.100 -0.275 0.000 1.010 389 G HN 0.418 nan 8.290 nan 0.000 0.585 390 E N 2.447 122.557 120.200 -0.151 0.000 2.280 390 E HA 0.634 4.979 4.350 -0.009 0.000 0.264 390 E C -1.626 174.582 176.600 -0.654 0.000 1.064 390 E CA -1.144 55.095 56.400 -0.268 0.000 0.900 390 E CB 1.051 30.624 29.700 -0.212 0.000 1.123 390 E HN 0.482 nan 8.360 nan 0.000 0.418 391 P HA 0.051 nan 4.420 nan 0.000 0.277 391 P C 0.217 177.219 177.300 -0.497 0.000 1.271 391 P CA -0.425 62.036 63.100 -1.065 0.000 0.795 391 P CB 0.818 32.164 31.700 -0.589 0.000 1.101 392 M N 0.646 120.032 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.396 4.480 -0.009 0.000 0.257 392 M C 0.451 176.676 176.300 -0.125 0.000 1.125 392 M CA 1.922 57.107 55.300 -0.192 0.000 1.099 392 M CB -2.091 30.435 32.600 -0.123 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.597 119.763 120.400 -0.067 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.404 175.861 176.300 -0.058 0.000 1.093 393 D CA 0.996 54.975 54.000 -0.035 0.000 1.006 393 D CB -1.030 39.758 40.800 -0.021 0.000 1.116 393 D HN 0.407 nan 8.370 nan 0.000 0.419 394 K N 0.419 120.771 120.400 -0.080 0.000 2.752 394 K HA 0.258 4.572 4.320 -0.009 0.000 0.199 394 K C -0.626 175.907 176.600 -0.112 0.000 1.069 394 K CA -0.734 55.483 56.287 -0.118 0.000 1.033 394 K CB 0.956 33.381 32.500 -0.124 0.000 1.229 394 K HN 0.032 nan 8.250 nan 0.000 0.572 395 N N 2.658 121.305 118.700 -0.089 0.000 2.357 395 N HA -0.106 4.629 4.740 -0.009 0.000 0.257 395 N C 1.374 176.897 175.510 0.023 0.000 1.250 395 N CA 0.094 53.146 53.050 0.003 0.000 0.862 395 N CB 0.442 38.989 38.487 0.100 0.000 1.066 395 N HN 0.602 nan 8.380 nan 0.000 0.468 396 L N 5.821 127.094 121.223 0.084 0.000 2.645 396 L HA -0.448 3.886 4.340 -0.009 0.000 0.241 396 L C 1.429 178.388 176.870 0.149 0.000 2.000 396 L CA 2.603 57.513 54.840 0.115 0.000 0.772 396 L CB -1.266 40.892 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.738 121.062 120.300 0.041 0.000 3.091 397 Y HA -0.290 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.580 175.329 175.900 0.015 0.000 1.070 397 Y CA 0.396 58.513 58.100 0.029 0.000 1.389 397 Y CB -1.646 36.838 38.460 0.040 0.000 1.135 397 Y HN 0.435 nan 8.280 nan 0.000 0.684 398 D N 2.737 123.238 120.400 0.168 0.000 2.392 398 D HA 0.190 4.824 4.640 -0.009 0.000 0.228 398 D C 0.364 176.708 176.300 0.072 0.000 1.074 398 D CA -0.342 53.715 54.000 0.095 0.000 0.838 398 D CB 1.432 42.235 40.800 0.004 0.000 1.067 398 D HN 0.492 nan 8.370 nan 0.000 0.511 399 L N 4.390 125.660 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.583 175.312 176.870 0.041 0.000 1.050 399 L CA 0.139 55.009 54.840 0.050 0.000 0.670 399 L CB -0.838 41.240 42.059 0.032 0.000 1.178 399 L HN 0.277 nan 8.230 nan 0.000 0.733 400 P HA -0.360 nan 4.420 nan 0.000 0.231 400 P C -1.348 175.969 177.300 0.028 0.000 0.982 400 P CA 3.265 66.389 63.100 0.040 0.000 1.072 400 P CB -1.481 30.235 31.700 0.027 0.000 0.706 401 P HA -0.123 nan 4.420 nan 0.000 0.206 401 P C 0.699 178.006 177.300 0.011 0.000 1.085 401 P CA 0.791 63.898 63.100 0.010 0.000 0.746 401 P CB -0.497 31.207 31.700 0.007 0.000 0.586 402 E N -0.029 120.176 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.197 176.403 176.600 -0.001 0.000 1.269 402 E CA 1.001 57.404 56.400 0.005 0.000 0.716 402 E CB -1.002 28.705 29.700 0.012 0.000 1.228 402 E HN 0.352 nan 8.360 nan 0.000 0.393 403 E N -4.549 115.649 120.200 -0.003 0.000 3.760 403 E HA -0.378 3.967 4.350 -0.009 0.000 0.317 403 E C 1.077 177.672 176.600 -0.008 0.000 0.730 403 E CA 1.514 57.909 56.400 -0.008 0.000 1.106 403 E CB -1.967 27.726 29.700 -0.013 0.000 1.574 403 E HN 0.586 nan 8.360 nan 0.000 0.451 404 A N 1.388 124.207 122.820 -0.001 0.000 1.978 404 A HA -0.243 4.072 4.320 -0.009 0.000 0.220 404 A C 2.168 179.758 177.584 0.009 0.000 1.170 404 A CA 2.478 54.519 52.037 0.005 0.000 0.636 404 A CB -0.530 18.484 19.000 0.023 0.000 0.810 404 A HN 0.490 nan 8.150 nan 0.000 0.448 405 K N -0.079 120.325 120.400 0.008 0.000 2.097 405 K HA -0.099 4.216 4.320 -0.009 0.000 0.205 405 K C 1.838 178.436 176.600 -0.003 0.000 1.050 405 K CA 1.447 57.736 56.287 0.005 0.000 0.938 405 K CB -0.264 32.238 32.500 0.003 0.000 0.718 405 K HN 0.432 nan 8.250 nan 0.000 0.442 406 E N 1.190 121.386 120.200 -0.007 0.000 2.072 406 E HA -0.138 4.206 4.350 -0.009 0.000 0.191 406 E C 0.550 177.140 176.600 -0.017 0.000 0.985 406 E CA 0.252 56.645 56.400 -0.013 0.000 0.801 406 E CB 0.004 29.695 29.700 -0.015 0.000 0.750 406 E HN 0.310 nan 8.360 nan 0.000 0.452 407 I N 3.163 123.723 120.570 -0.017 0.000 2.989 407 I HA -0.102 4.062 4.170 -0.009 0.000 0.311 407 I C -2.053 174.052 176.117 -0.019 0.000 1.221 407 I CA -0.990 60.297 61.300 -0.021 0.000 1.449 407 I CB 0.064 38.055 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.052 nan 4.420 nan 0.000 0.263 408 P C -0.856 176.431 177.300 -0.021 0.000 1.195 408 P CA 0.133 63.217 63.100 -0.027 0.000 0.762 408 P CB 0.397 32.077 31.700 -0.034 0.000 0.799 409 Q N 1.550 121.335 119.800 -0.025 0.000 2.348 409 Q HA 0.236 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.314 176.283 176.000 -0.051 0.000 1.067 409 Q CA -0.930 54.859 55.803 -0.024 0.000 0.839 409 Q CB 2.043 30.775 28.738 -0.010 0.000 1.354 409 Q HN 0.107 nan 8.270 nan 0.000 0.447 410 V N 1.796 121.670 119.914 -0.066 0.000 3.488 410 V HA -0.067 4.048 4.120 -0.009 0.000 0.286 410 V C 0.815 176.844 176.094 -0.108 0.000 1.206 410 V CA 1.562 63.764 62.300 -0.162 0.000 1.238 410 V CB -1.729 29.968 31.823 -0.211 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.330 122.457 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.205 178.794 177.584 0.009 0.000 1.413 411 A CA 0.648 52.669 52.037 -0.027 0.000 0.866 411 A CB -2.272 16.716 19.000 -0.021 0.000 1.032 411 A HN 1.611 nan 8.150 nan 0.000 0.642 412 G N -0.702 108.129 108.800 0.052 0.000 2.115 412 G HA2 0.475 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.475 4.430 3.960 -0.009 0.000 0.244 412 G C 0.458 175.243 174.900 -0.191 0.000 1.105 412 G CA 1.113 46.283 45.100 0.117 0.000 0.893 412 G HN 2.104 nan 8.290 nan 0.000 0.443 413 S N 1.417 116.646 115.700 -0.785 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.955 174.967 174.600 -0.980 0.000 0.417 413 S CA 0.032 57.652 58.200 -0.966 0.000 1.418 413 S CB -1.562 61.430 63.200 -0.348 0.000 0.841 413 S HN 1.054 nan 8.310 nan 0.000 1.109 414 L N 1.839 122.328 121.223 -1.224 0.000 2.199 414 L HA -0.406 3.929 4.340 -0.009 0.000 0.248 414 L C 2.577 179.316 176.870 -0.218 0.000 1.116 414 L CA 2.873 57.456 54.840 -0.428 0.000 0.843 414 L CB -0.507 41.529 42.059 -0.038 0.000 0.961 414 L HN 0.978 nan 8.230 nan 0.000 0.441 415 E N -0.411 119.698 120.200 -0.152 0.000 2.246 415 E HA -0.423 3.921 4.350 -0.009 0.000 0.232 415 E C 1.830 178.376 176.600 -0.089 0.000 1.087 415 E CA 2.586 58.930 56.400 -0.093 0.000 0.964 415 E CB -0.427 29.222 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.313 119.809 120.200 -0.130 0.000 2.048 416 E HA -0.315 4.029 4.350 -0.009 0.000 0.202 416 E C 2.006 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.807 58.144 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.172 29.700 -0.139 0.000 0.756 416 E HN 0.431 nan 8.360 nan 0.000 0.454 417 A N 1.278 124.043 122.820 -0.091 0.000 1.883 417 A HA -0.204 4.110 4.320 -0.009 0.000 0.217 417 A C 2.326 179.941 177.584 0.053 0.000 1.186 417 A CA 1.511 53.557 52.037 0.015 0.000 0.624 417 A CB -0.870 18.194 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.574 120.670 121.223 0.035 0.000 1.997 418 L HA -0.310 4.024 4.340 -0.009 0.000 0.216 418 L C 2.384 179.281 176.870 0.045 0.000 1.074 418 L CA 2.540 57.411 54.840 0.053 0.000 0.763 418 L CB -1.228 40.840 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.240 118.471 118.700 0.017 0.000 2.005 419 N HA -0.217 4.518 4.740 -0.009 0.000 0.199 419 N C 1.829 177.358 175.510 0.032 0.000 1.054 419 N CA 1.993 55.052 53.050 0.016 0.000 0.864 419 N CB -0.480 38.004 38.487 -0.005 0.000 1.063 419 N HN 0.399 nan 8.380 nan 0.000 0.428 420 A N 1.176 124.016 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.851 177.584 0.078 0.000 1.464 420 A CA 2.296 54.365 52.037 0.052 0.000 0.717 420 A CB -1.460 17.574 19.000 0.056 0.000 0.848 420 A HN 0.438 nan 8.150 nan 0.000 0.477 421 L N -0.832 120.442 121.223 0.086 0.000 2.051 421 L HA -0.291 4.044 4.340 -0.009 0.000 0.214 421 L C 2.325 179.226 176.870 0.051 0.000 1.076 421 L CA 2.637 57.523 54.840 0.078 0.000 0.758 421 L CB -0.476 41.627 42.059 0.074 0.000 0.890 421 L HN 0.633 nan 8.230 nan 0.000 0.433 422 D N -0.660 119.770 120.400 0.050 0.000 2.158 422 D HA -0.214 4.420 4.640 -0.009 0.000 0.197 422 D C 1.905 178.227 176.300 0.037 0.000 0.995 422 D CA 1.563 55.586 54.000 0.037 0.000 0.846 422 D CB 0.114 40.933 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.216 121.469 121.223 0.050 0.000 2.145 423 L HA 0.072 4.406 4.340 -0.009 0.000 0.201 423 L C 2.081 179.004 176.870 0.089 0.000 1.075 423 L CA 1.029 55.904 54.840 0.058 0.000 0.773 423 L CB -0.891 41.199 42.059 0.052 0.000 0.936 423 L HN -0.029 nan 8.230 nan 0.000 0.451 424 D N -0.293 120.186 120.400 0.132 0.000 2.221 424 D HA -0.170 4.464 4.640 -0.009 0.000 0.204 424 D C 1.740 178.155 176.300 0.190 0.000 0.982 424 D CA 0.289 54.433 54.000 0.240 0.000 0.857 424 D CB 0.201 41.217 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.650 121.172 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.741 177.934 176.300 -0.178 0.000 0.903 425 R CA 1.738 57.786 56.100 -0.086 0.000 0.256 425 R CB -1.556 28.732 30.300 -0.021 0.000 0.628 425 R HN 0.302 nan 8.270 nan 0.000 0.234 426 E N -0.219 119.961 120.200 -0.033 0.000 2.223 426 E HA -0.250 4.094 4.350 -0.009 0.000 0.249 426 E C 1.834 178.369 176.600 -0.109 0.000 1.008 426 E CA 2.177 58.573 56.400 -0.006 0.000 0.975 426 E CB -1.120 28.649 29.700 0.116 0.000 0.901 426 E HN 0.610 nan 8.360 nan 0.000 0.537 427 F N 0.090 119.960 119.950 -0.133 0.000 2.304 427 F HA -0.215 4.306 4.527 -0.010 0.000 0.301 427 F C 1.865 177.570 175.800 -0.159 0.000 1.052 427 F CA 0.820 58.709 58.000 -0.185 0.000 1.389 427 F CB -0.245 38.487 39.000 -0.447 0.000 1.081 427 F HN 0.027 nan 8.300 nan 0.000 0.538 428 L N 0.915 121.376 121.223 -1.270 0.000 2.062 428 L HA 0.038 4.372 4.340 -0.009 0.000 0.202 428 L C 2.574 179.302 176.870 -0.237 0.000 1.079 428 L CA 1.439 55.735 54.840 -0.907 0.000 0.755 428 L CB -1.598 39.744 42.059 -1.196 0.000 0.913 428 L HN 0.121 nan 8.230 nan 0.000 0.445 429 K N -0.018 120.259 120.400 -0.205 0.000 2.242 429 K HA -0.146 4.168 4.320 -0.009 0.000 0.206 429 K C 0.681 177.256 176.600 -0.042 0.000 1.045 429 K CA 0.955 57.210 56.287 -0.054 0.000 0.930 429 K CB -0.196 32.265 32.500 -0.065 0.000 0.726 429 K HN 0.335 nan 8.250 nan 0.000 0.462 430 A N -0.063 122.705 122.820 -0.086 0.000 2.438 430 A HA 0.421 4.736 4.320 -0.009 0.000 0.280 430 A C 0.989 178.512 177.584 -0.102 0.000 1.160 430 A CA 0.480 52.492 52.037 -0.041 0.000 0.821 430 A CB -0.219 18.773 19.000 -0.012 0.000 1.101 430 A HN 0.512 nan 8.150 nan 0.000 0.515 431 G N 1.263 110.102 108.800 0.065 0.000 2.391 431 G HA2 0.216 4.170 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.170 3.960 -0.009 0.000 0.204 431 G C 1.416 176.382 174.900 0.110 0.000 1.012 431 G CA 0.854 46.079 45.100 0.208 0.000 0.651 431 G HN 2.556 nan 8.290 nan 0.000 0.494 432 G N -1.388 107.416 108.800 0.006 0.000 2.278 432 G HA2 0.093 4.047 3.960 -0.009 0.000 0.210 432 G HA3 0.093 4.047 3.960 -0.009 0.000 0.210 432 G C 1.080 175.935 174.900 -0.075 0.000 1.000 432 G CA 1.151 46.248 45.100 -0.006 0.000 0.635 432 G HN 2.069 nan 8.290 nan 0.000 0.495 433 V N 1.655 121.490 119.914 -0.131 0.000 2.415 433 V HA 0.536 4.651 4.120 -0.009 0.000 0.252 433 V C -0.146 175.787 176.094 -0.268 0.000 1.043 433 V CA 0.735 62.864 62.300 -0.286 0.000 1.149 433 V CB -1.669 29.986 31.823 -0.280 0.000 1.143 433 V HN 1.083 nan 8.190 nan 0.000 0.478 434 F N 2.817 122.694 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.430 4.527 -0.010 0.000 0.530 434 F C 0.306 176.050 175.800 -0.093 0.000 1.300 434 F CA 0.293 58.217 58.000 -0.127 0.000 1.698 434 F CB -1.314 37.564 39.000 -0.202 0.000 2.723 434 F HN 0.521 nan 8.300 nan 0.000 0.722 435 T N 2.736 117.369 114.554 0.131 0.000 2.874 435 T HA 0.243 4.588 4.350 -0.009 0.000 0.281 435 T C 1.010 175.766 174.700 0.093 0.000 0.994 435 T CA -0.499 61.651 62.100 0.084 0.000 1.015 435 T CB 1.348 70.254 68.868 0.063 0.000 1.028 435 T HN 0.450 nan 8.240 nan 0.000 0.523 436 D N 0.729 121.164 120.400 0.060 0.000 2.087 436 D HA -0.118 4.516 4.640 -0.009 0.000 0.192 436 D C 2.040 178.376 176.300 0.060 0.000 0.993 436 D CA 1.177 55.205 54.000 0.047 0.000 0.828 436 D CB -0.052 40.771 40.800 0.038 0.000 0.968 436 D HN 0.490 nan 8.370 nan 0.000 0.448 437 E N 0.914 121.153 120.200 0.065 0.000 2.081 437 E HA -0.322 4.023 4.350 -0.009 0.000 0.235 437 E C 2.043 178.697 176.600 0.089 0.000 1.043 437 E CA 1.384 57.826 56.400 0.069 0.000 0.924 437 E CB -1.052 28.691 29.700 0.073 0.000 0.821 437 E HN 0.233 nan 8.360 nan 0.000 0.517 438 A N 1.980 124.864 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.013 177.584 0.182 0.000 1.671 438 A CA 2.820 54.948 52.037 0.152 0.000 0.748 438 A CB -1.205 17.915 19.000 0.200 0.000 0.850 438 A HN 0.355 nan 8.150 nan 0.000 0.488 439 I N -0.314 120.346 120.570 0.150 0.000 2.068 439 I HA -0.301 3.863 4.170 -0.009 0.000 0.238 439 I C 2.187 178.379 176.117 0.124 0.000 1.046 439 I CA 2.435 63.778 61.300 0.071 0.000 1.306 439 I CB -1.689 36.302 38.000 -0.016 0.000 1.023 439 I HN 0.411 nan 8.210 nan 0.000 0.399 440 D N 0.999 121.451 120.400 0.087 0.000 2.157 440 D HA -0.192 4.442 4.640 -0.009 0.000 0.197 440 D C 2.176 178.523 176.300 0.078 0.000 0.995 440 D CA 1.902 55.944 54.000 0.070 0.000 0.860 440 D CB -0.591 40.239 40.800 0.050 0.000 1.016 440 D HN 0.337 nan 8.370 nan 0.000 0.452 441 A N 0.335 123.197 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.554 54.620 52.037 0.049 0.000 0.675 441 A CB -1.618 17.408 19.000 0.044 0.000 0.838 441 A HN 0.473 nan 8.150 nan 0.000 0.469 442 Y N 0.652 120.963 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.209 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.154 175.900 0.016 0.000 1.125 442 Y CA 2.194 60.310 58.100 0.026 0.000 1.085 442 Y CB -0.391 38.093 38.460 0.041 0.000 0.957 442 Y HN 0.341 nan 8.280 nan 0.000 0.484 443 I N 0.631 121.252 120.570 0.087 0.000 2.345 443 I HA -0.517 3.647 4.170 -0.009 0.000 0.228 443 I C 2.689 178.728 176.117 -0.130 0.000 0.960 443 I CA 2.133 63.413 61.300 -0.032 0.000 1.262 443 I CB -2.047 35.987 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.440 123.225 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.048 4.320 -0.009 0.000 0.224 444 A C 2.391 179.923 177.584 -0.088 0.000 1.203 444 A CA 2.285 54.290 52.037 -0.054 0.000 0.667 444 A CB -0.972 18.012 19.000 -0.026 0.000 0.823 444 A HN 0.515 nan 8.150 nan 0.000 0.473 445 L N -1.806 119.331 121.223 -0.142 0.000 2.004 445 L HA -0.127 4.207 4.340 -0.009 0.000 0.205 445 L C 2.795 179.561 176.870 -0.173 0.000 1.089 445 L CA 1.064 55.811 54.840 -0.155 0.000 0.756 445 L CB -0.459 41.487 42.059 -0.188 0.000 0.900 445 L HN 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.065 120.391 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.090 4.340 -0.009 0.000 0.252 446 R C 2.047 178.275 176.300 -0.119 0.000 1.158 446 R CA 1.212 57.179 56.100 -0.220 0.000 0.975 446 R CB -1.310 28.811 30.300 -0.298 0.000 0.871 446 R HN 0.219 nan 8.270 nan 0.000 0.450 447 R N 1.306 121.738 120.500 -0.114 0.000 2.113 447 R HA -0.130 4.204 4.340 -0.009 0.000 0.231 447 R C 2.108 178.377 176.300 -0.052 0.000 1.129 447 R CA 2.033 58.093 56.100 -0.066 0.000 0.915 447 R CB -0.753 29.515 30.300 -0.053 0.000 0.837 447 R HN 0.483 nan 8.270 nan 0.000 0.430 448 E N 0.175 120.345 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.042 4.350 -0.009 0.000 0.215 448 E C 1.859 178.441 176.600 -0.031 0.000 1.048 448 E CA 2.233 58.611 56.400 -0.036 0.000 0.869 448 E CB -0.307 29.372 29.700 -0.035 0.000 0.773 448 E HN 0.550 nan 8.360 nan 0.000 0.466 449 E N 0.776 120.954 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.053 4.350 -0.009 0.000 0.202 449 E C 2.017 178.605 176.600 -0.019 0.000 1.021 449 E CA 1.639 58.024 56.400 -0.025 0.000 0.825 449 E CB -0.404 29.281 29.700 -0.025 0.000 0.756 449 E HN 0.304 nan 8.360 nan 0.000 0.454 450 D N 1.110 121.497 120.400 -0.022 0.000 2.170 450 D HA -0.229 4.405 4.640 -0.009 0.000 0.193 450 D C 1.504 177.793 176.300 -0.018 0.000 1.004 450 D CA 1.979 55.968 54.000 -0.018 0.000 0.860 450 D CB -0.051 40.733 40.800 -0.026 0.000 0.931 450 D HN 0.084 nan 8.370 nan 0.000 0.448 451 D N -0.734 119.654 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.485 4.640 -0.009 0.000 0.197 451 D C 2.053 178.346 176.300 -0.011 0.000 0.983 451 D CA 1.217 55.207 54.000 -0.016 0.000 0.841 451 D CB -0.617 40.173 40.800 -0.017 0.000 0.992 451 D HN 0.157 nan 8.370 nan 0.000 0.450 452 R N 1.031 121.525 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.133 4.340 -0.009 0.000 0.252 452 R C 1.997 178.294 176.300 -0.005 0.000 1.144 452 R CA 1.705 57.802 56.100 -0.006 0.000 0.961 452 R CB -0.915 29.381 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.054 120.963 119.914 -0.008 0.000 2.261 453 V HA -0.300 3.815 4.120 -0.009 0.000 0.246 453 V C 2.454 178.549 176.094 0.002 0.000 1.047 453 V CA 2.538 64.835 62.300 -0.004 0.000 1.015 453 V CB -0.634 31.188 31.823 -0.002 0.000 0.642 453 V HN 0.576 nan 8.190 nan 0.000 0.446 454 R N 0.185 120.683 120.500 -0.003 0.000 2.115 454 R HA 0.007 4.341 4.340 -0.009 0.000 0.226 454 R C 1.927 178.225 176.300 -0.003 0.000 1.100 454 R CA 1.368 57.466 56.100 -0.004 0.000 0.980 454 R CB -0.926 29.366 30.300 -0.015 0.000 0.875 454 R HN 0.365 nan 8.270 nan 0.000 0.445 455 M N 1.112 120.710 119.600 -0.003 0.000 2.213 455 M HA -0.024 4.451 4.480 -0.009 0.000 0.263 455 M C 0.116 176.421 176.300 0.009 0.000 1.062 455 M CA 1.244 56.544 55.300 0.000 0.000 1.105 455 M CB -0.191 32.409 32.600 0.001 0.000 1.385 455 M HN 0.031 nan 8.290 nan 0.000 0.417 456 T N 3.197 117.758 114.554 0.012 0.000 2.752 456 T HA 0.220 4.564 4.350 -0.009 0.000 0.295 456 T C -2.213 172.505 174.700 0.029 0.000 0.923 456 T CA -1.124 60.989 62.100 0.023 0.000 1.112 456 T CB 0.155 69.033 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.111 nan 4.420 nan 0.000 0.271 457 P C -0.659 176.683 177.300 0.070 0.000 1.216 457 P CA -0.289 62.821 63.100 0.016 0.000 0.776 457 P CB 0.458 32.139 31.700 -0.031 0.000 0.881 458 H N 3.951 122.987 119.070 -0.057 0.000 2.527 458 H HA 0.193 4.743 4.556 -0.009 0.000 0.321 458 H C -1.336 173.996 175.328 0.006 0.000 1.087 458 H CA -1.914 54.120 56.048 -0.023 0.000 1.337 458 H CB 1.111 30.842 29.762 -0.052 0.000 1.440 458 H HN 0.231 nan 8.280 nan 0.000 0.490 459 P HA -0.305 nan 4.420 nan 0.000 0.218 459 P C 1.606 179.138 177.300 0.386 0.000 1.165 459 P CA 1.225 64.540 63.100 0.358 0.000 0.922 459 P CB 0.112 31.905 31.700 0.155 0.000 0.794 460 V N -0.114 120.088 119.914 0.481 0.000 2.282 460 V HA -0.297 3.817 4.120 -0.009 0.000 0.249 460 V C 2.387 178.483 176.094 0.003 0.000 1.057 460 V CA 2.119 64.486 62.300 0.112 0.000 1.032 460 V CB -1.305 30.439 31.823 -0.132 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.737 119.420 120.200 -0.072 0.000 2.169 461 E HA -0.286 4.059 4.350 -0.009 0.000 0.202 461 E C 1.979 178.488 176.600 -0.151 0.000 1.016 461 E CA 2.042 58.357 56.400 -0.143 0.000 0.817 461 E CB -0.303 29.269 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.960 120.962 119.950 0.087 0.000 2.134 462 F HA -0.174 4.348 4.527 -0.008 0.000 0.299 462 F C 2.518 178.326 175.800 0.014 0.000 1.097 462 F CA 0.807 58.862 58.000 0.092 0.000 1.264 462 F CB -0.094 38.929 39.000 0.039 0.000 1.001 462 F HN -0.040 nan 8.300 nan 0.000 0.479 463 E N 0.794 121.081 120.200 0.144 0.000 2.045 463 E HA -0.269 4.076 4.350 -0.009 0.000 0.212 463 E C 2.315 178.866 176.600 -0.083 0.000 1.039 463 E CA 2.229 58.642 56.400 0.022 0.000 0.860 463 E CB -0.725 28.967 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -2.008 119.086 121.223 -0.215 0.000 2.102 464 L HA -0.024 4.310 4.340 -0.009 0.000 0.202 464 L C 2.211 178.479 176.870 -1.002 0.000 1.076 464 L CA 1.340 55.827 54.840 -0.589 0.000 0.761 464 L CB -0.993 40.718 42.059 -0.581 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.856 119.467 120.300 0.038 0.000 2.523 465 Y HA -0.008 4.536 4.550 -0.009 0.000 0.279 465 Y C 2.444 178.407 175.900 0.104 0.000 1.139 465 Y CA -0.067 58.054 58.100 0.034 0.000 1.296 465 Y CB -0.771 37.666 38.460 -0.039 0.000 1.045 465 Y HN 0.147 nan 8.280 nan 0.000 0.538 466 Y N 0.585 120.946 120.300 0.102 0.000 2.026 466 Y HA -0.263 4.282 4.550 -0.008 0.000 0.253 466 Y C 1.819 177.793 175.900 0.123 0.000 1.098 466 Y CA 1.940 60.144 58.100 0.173 0.000 1.074 466 Y CB -0.563 38.029 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.022 116.927 115.700 0.341 0.000 4.027 467 S HA 0.173 4.638 4.470 -0.009 0.000 0.188 467 S C -0.232 174.415 174.600 0.079 0.000 1.230 467 S CA 0.023 58.320 58.200 0.161 0.000 0.920 467 S CB -1.295 62.039 63.200 0.224 0.000 1.577 467 S HN 0.334 nan 8.310 nan 0.000 0.445 468 V N 0.000 119.936 119.914 0.037 0.000 2.409 468 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 468 V CA 0.000 62.342 62.300 0.070 0.000 1.235 468 V CB 0.000 31.901 31.823 0.130 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556