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 2hp0_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXFTTKLAEK VVSAWKAKIS QPALKAAQDG VIDTVAAALG GVTEHSVQVA DATA SEQUENCE LKYVAATGGS GDSKLWGVNQ RSNXFDAAFV NGXAAHAIDF DDSFPVXRGH DATA SEQUENCE PSSSLVPAIF AVGEHVGANG HNCLKSYVLG IEVVATLGRA VGKGHYLAGW DATA SEQUENCE HPTSTLGVFG ATTAAALLLG ADEEQLRNAW GIAASNSCGI IKNFGTXTKP DATA SEQUENCE XHTGSAARNG VLSAWLSXQS FTGCQTVFDD AEGILAXYGA QPGPELFNAX DATA SEQUENCE QKFGTPWAII APGLYKKSWP SXYANHKPLA GLFAIXKEHG LTGQDISHVD DATA SEQUENCE VGFLPGVEKP LLYXDPRTTE EAKFSIEANI GAALLDGEVS LASFEIEHLD DATA SEQUENCE RPAXRAAXKK VTRFDXPSET TFSGTTGYTD IVVHTADGKI ERRIEATPGS DATA SEQUENCE LEDPXDDAHL ERKFKDCTAW XPFGESGLLF DRLRSLTADQ GIKTVQP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.497 175.328 0.281 0.000 0.993 0 H CA 0.000 56.118 56.048 0.116 0.000 1.023 0 H CB 0.000 29.793 29.762 0.051 0.000 1.292 3 T N 0.327 115.033 114.554 0.254 0.000 2.746 3 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 3 T C 1.618 176.443 174.700 0.209 0.000 1.039 3 T CA 2.406 64.682 62.100 0.293 0.000 1.142 3 T CB -0.642 68.385 68.868 0.266 0.000 0.866 3 T HN 0.394 nan 8.240 nan 0.000 0.444 4 T N 2.001 116.637 114.554 0.138 0.000 2.746 4 T HA -0.075 4.274 4.350 -0.002 0.000 0.267 4 T C 2.025 176.757 174.700 0.053 0.000 1.039 4 T CA 1.143 63.299 62.100 0.092 0.000 1.142 4 T CB -0.190 68.723 68.868 0.075 0.000 0.866 4 T HN 0.429 nan 8.240 nan 0.000 0.444 5 K N 0.424 120.844 120.400 0.033 0.000 2.057 5 K HA 0.027 4.346 4.320 -0.002 0.000 0.206 5 K C 2.166 178.691 176.600 -0.125 0.000 1.050 5 K CA 0.763 57.043 56.287 -0.012 0.000 0.935 5 K CB -0.326 32.242 32.500 0.113 0.000 0.715 5 K HN 0.109 nan 8.250 nan 0.000 0.439 6 L N 1.035 122.131 121.223 -0.212 0.000 2.046 6 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 6 L C 2.178 179.125 176.870 0.130 0.000 1.077 6 L CA 1.719 56.452 54.840 -0.179 0.000 0.747 6 L CB -0.626 41.224 42.059 -0.349 0.000 0.896 6 L HN 0.132 nan 8.230 nan 0.000 0.432 7 A N -0.935 122.051 122.820 0.278 0.000 1.933 7 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 7 A C 2.301 179.895 177.584 0.017 0.000 1.175 7 A CA 1.673 53.790 52.037 0.133 0.000 0.628 7 A CB -0.709 18.264 19.000 -0.044 0.000 0.814 7 A HN 0.566 nan 8.150 nan 0.000 0.444 8 E N 0.678 120.871 120.200 -0.012 0.000 2.051 8 E HA -0.220 4.128 4.350 -0.002 0.000 0.192 8 E C 1.856 178.416 176.600 -0.067 0.000 0.991 8 E CA 1.584 57.963 56.400 -0.034 0.000 0.799 8 E CB -0.293 29.384 29.700 -0.039 0.000 0.748 8 E HN 0.611 nan 8.360 nan 0.000 0.449 9 K N 0.206 120.490 120.400 -0.192 0.000 2.032 9 K HA -0.119 4.199 4.320 -0.002 0.000 0.209 9 K C 2.344 178.822 176.600 -0.203 0.000 1.048 9 K CA 1.486 57.526 56.287 -0.411 0.000 0.927 9 K CB -0.218 31.639 32.500 -1.072 0.000 0.712 9 K HN 0.064 nan 8.250 nan 0.000 0.441 10 V N 1.108 121.005 119.914 -0.028 0.000 2.295 10 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 10 V C 2.366 178.613 176.094 0.255 0.000 1.049 10 V CA 1.464 63.931 62.300 0.277 0.000 1.024 10 V CB -0.276 31.748 31.823 0.335 0.000 0.648 10 V HN 0.062 nan 8.190 nan 0.000 0.447 11 V N -0.368 119.634 119.914 0.146 0.000 2.427 11 V HA -0.207 3.911 4.120 -0.002 0.000 0.248 11 V C 2.556 178.784 176.094 0.223 0.000 1.051 11 V CA 2.108 64.512 62.300 0.172 0.000 1.048 11 V CB -0.551 31.317 31.823 0.075 0.000 0.666 11 V HN 0.533 nan 8.190 nan 0.000 0.456 12 S N 0.484 116.275 115.700 0.151 0.000 2.359 12 S HA -0.214 4.255 4.470 -0.002 0.000 0.224 12 S C 2.234 176.958 174.600 0.205 0.000 1.035 12 S CA 1.587 59.871 58.200 0.140 0.000 1.018 12 S CB -0.523 62.727 63.200 0.083 0.000 0.876 12 S HN 0.660 nan 8.310 nan 0.000 0.448 13 A N 0.966 123.963 122.820 0.295 0.000 1.933 13 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 13 A C 1.841 179.632 177.584 0.345 0.000 1.175 13 A CA 1.103 53.376 52.037 0.393 0.000 0.628 13 A CB -0.954 18.441 19.000 0.657 0.000 0.814 13 A HN 0.816 nan 8.150 nan 0.000 0.444 14 W N 0.908 122.298 121.300 0.149 0.000 2.363 14 W HA -0.153 4.506 4.660 -0.003 0.000 0.296 14 W C 1.252 177.812 176.519 0.069 0.000 1.212 14 W CA 1.721 59.122 57.345 0.093 0.000 1.260 14 W CB 0.011 29.519 29.460 0.080 0.000 1.131 14 W HN 0.191 nan 8.180 nan 0.000 0.530 15 K N -0.017 120.424 120.400 0.068 0.000 2.296 15 K HA 0.054 4.373 4.320 -0.002 0.000 0.200 15 K C 0.882 177.444 176.600 -0.064 0.000 1.048 15 K CA 0.751 57.001 56.287 -0.060 0.000 0.966 15 K CB -0.326 32.200 32.500 0.044 0.000 0.754 15 K HN 0.022 nan 8.250 nan 0.000 0.466 16 A N 1.547 124.372 122.820 0.009 0.000 2.269 16 A HA 0.369 4.688 4.320 -0.002 0.000 0.319 16 A C -0.162 177.421 177.584 -0.002 0.000 1.110 16 A CA -0.513 51.539 52.037 0.026 0.000 0.847 16 A CB 0.694 19.750 19.000 0.094 0.000 1.161 16 A HN 0.028 nan 8.150 nan 0.000 0.497 17 K N -0.110 120.294 120.400 0.007 0.000 2.219 17 K HA 0.462 4.781 4.320 -0.002 0.000 0.258 17 K C -0.917 175.706 176.600 0.039 0.000 1.008 17 K CA 0.285 56.567 56.287 -0.008 0.000 0.928 17 K CB 0.769 33.267 32.500 -0.002 0.000 0.983 17 K HN 0.558 nan 8.250 nan 0.000 0.484 18 I N 0.651 121.214 120.570 -0.011 0.000 2.740 18 I HA 0.071 4.240 4.170 -0.002 0.000 0.303 18 I C 0.068 176.177 176.117 -0.014 0.000 1.044 18 I CA -0.536 60.769 61.300 0.010 0.000 1.064 18 I CB 2.116 40.013 38.000 -0.172 0.000 1.249 18 I HN 0.752 nan 8.210 nan 0.000 0.433 19 S N 3.907 119.647 115.700 0.067 0.000 2.566 19 S HA -0.023 4.446 4.470 -0.002 0.000 0.280 19 S C 0.754 175.333 174.600 -0.037 0.000 1.343 19 S CA -0.039 58.190 58.200 0.048 0.000 1.036 19 S CB 1.188 64.470 63.200 0.136 0.000 0.866 19 S HN 0.807 nan 8.310 nan 0.000 0.526 20 Q N 1.749 121.527 119.800 -0.037 0.000 2.084 20 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 20 Q C -0.857 175.107 176.000 -0.059 0.000 0.978 20 Q CA 1.467 57.230 55.803 -0.068 0.000 0.844 20 Q CB -1.194 27.516 28.738 -0.047 0.000 0.898 20 Q HN 0.682 nan 8.270 nan 0.000 0.426 21 P HA -0.146 nan 4.420 nan 0.000 0.216 21 P C 0.594 177.870 177.300 -0.040 0.000 1.150 21 P CA 1.930 65.021 63.100 -0.014 0.000 0.837 21 P CB -0.137 31.579 31.700 0.025 0.000 0.786 22 A N -0.686 122.099 122.820 -0.058 0.000 1.898 22 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 22 A C 2.201 179.659 177.584 -0.210 0.000 1.181 22 A CA 1.249 53.190 52.037 -0.161 0.000 0.620 22 A CB -1.576 17.219 19.000 -0.342 0.000 0.819 22 A HN 0.104 nan 8.150 nan 0.000 0.442 23 L N -0.603 120.506 121.223 -0.190 0.000 2.083 23 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 23 L C 2.595 179.383 176.870 -0.136 0.000 1.083 23 L CA 1.777 56.507 54.840 -0.183 0.000 0.752 23 L CB -0.424 41.505 42.059 -0.218 0.000 0.899 23 L HN 0.391 nan 8.230 nan 0.000 0.433 24 K N 1.008 121.342 120.400 -0.109 0.000 2.032 24 K HA -0.170 4.148 4.320 -0.002 0.000 0.209 24 K C 2.004 178.554 176.600 -0.083 0.000 1.048 24 K CA 1.917 58.156 56.287 -0.080 0.000 0.927 24 K CB -0.487 31.979 32.500 -0.056 0.000 0.712 24 K HN 0.202 nan 8.250 nan 0.000 0.441 25 A N 0.551 123.311 122.820 -0.101 0.000 1.902 25 A HA 0.000 4.319 4.320 -0.002 0.000 0.217 25 A C 2.421 179.888 177.584 -0.194 0.000 1.181 25 A CA 2.100 54.067 52.037 -0.117 0.000 0.623 25 A CB -1.150 17.780 19.000 -0.116 0.000 0.818 25 A HN 0.475 nan 8.150 nan 0.000 0.443 26 A N -0.814 121.845 122.820 -0.269 0.000 1.902 26 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 26 A C 2.161 179.733 177.584 -0.020 0.000 1.181 26 A CA 2.190 54.024 52.037 -0.339 0.000 0.623 26 A CB -0.589 18.259 19.000 -0.254 0.000 0.818 26 A HN 0.559 nan 8.150 nan 0.000 0.443 27 Q N 0.247 120.031 119.800 -0.027 0.000 2.061 27 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 27 Q C 1.351 177.354 176.000 0.006 0.000 0.984 27 Q CA 2.300 58.102 55.803 -0.001 0.000 0.846 27 Q CB -0.375 28.330 28.738 -0.056 0.000 0.902 27 Q HN 0.620 nan 8.270 nan 0.000 0.421 28 D N -0.988 119.405 120.400 -0.012 0.000 2.144 28 D HA -0.090 4.549 4.640 -0.002 0.000 0.199 28 D C 1.680 178.021 176.300 0.068 0.000 0.984 28 D CA 1.414 55.420 54.000 0.010 0.000 0.834 28 D CB -0.639 40.164 40.800 0.004 0.000 0.955 28 D HN 0.496 nan 8.370 nan 0.000 0.465 29 G N 0.585 109.447 108.800 0.103 0.000 2.408 29 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 29 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 29 G C 1.864 176.951 174.900 0.312 0.000 1.150 29 G CA 0.558 45.800 45.100 0.236 0.000 0.776 29 G HN 0.224 nan 8.290 nan 0.000 0.542 30 V N 1.149 121.265 119.914 0.336 0.000 2.295 30 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 30 V C 2.787 178.939 176.094 0.097 0.000 1.049 30 V CA 1.614 64.047 62.300 0.222 0.000 1.024 30 V CB -0.372 31.594 31.823 0.238 0.000 0.648 30 V HN 0.395 nan 8.190 nan 0.000 0.447 31 I N 0.295 120.901 120.570 0.060 0.000 2.179 31 I HA -0.255 3.913 4.170 -0.002 0.000 0.242 31 I C 2.353 178.556 176.117 0.143 0.000 1.088 31 I CA 2.140 63.464 61.300 0.040 0.000 1.357 31 I CB -0.434 37.530 38.000 -0.060 0.000 1.051 31 I HN 0.387 nan 8.210 nan 0.000 0.409 32 D N 0.341 120.808 120.400 0.111 0.000 2.117 32 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 32 D C 2.044 178.381 176.300 0.062 0.000 0.987 32 D CA 1.688 55.735 54.000 0.077 0.000 0.829 32 D CB 0.124 40.967 40.800 0.071 0.000 0.961 32 D HN 0.177 nan 8.370 nan 0.000 0.460 33 T N -0.788 113.823 114.554 0.094 0.000 2.777 33 T HA -0.086 4.263 4.350 -0.002 0.000 0.266 33 T C 2.095 176.827 174.700 0.054 0.000 1.040 33 T CA 1.032 63.196 62.100 0.106 0.000 1.141 33 T CB -0.366 68.588 68.868 0.144 0.000 0.868 33 T HN -0.012 nan 8.240 nan 0.000 0.444 34 V N 1.835 121.698 119.914 -0.086 0.000 2.343 34 V HA -0.175 3.943 4.120 -0.002 0.000 0.247 34 V C 2.897 178.934 176.094 -0.094 0.000 1.051 34 V CA 1.640 63.766 62.300 -0.291 0.000 1.036 34 V CB -1.269 30.279 31.823 -0.459 0.000 0.654 34 V HN 0.528 nan 8.190 nan 0.000 0.451 35 A N 0.260 123.086 122.820 0.010 0.000 1.859 35 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 35 A C 2.476 180.040 177.584 -0.033 0.000 1.198 35 A CA 2.531 54.516 52.037 -0.087 0.000 0.629 35 A CB -1.061 17.936 19.000 -0.005 0.000 0.830 35 A HN 0.596 nan 8.150 nan 0.000 0.446 36 A N -0.328 122.490 122.820 -0.002 0.000 1.908 36 A HA 0.080 4.398 4.320 -0.002 0.000 0.218 36 A C 2.543 180.220 177.584 0.156 0.000 1.181 36 A CA 2.550 54.643 52.037 0.093 0.000 0.627 36 A CB -1.152 17.911 19.000 0.105 0.000 0.818 36 A HN 1.191 nan 8.150 nan 0.000 0.445 37 A N -0.302 122.616 122.820 0.163 0.000 1.883 37 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 37 A C 2.148 179.848 177.584 0.193 0.000 1.186 37 A CA 1.582 53.755 52.037 0.227 0.000 0.624 37 A CB -0.665 18.608 19.000 0.454 0.000 0.822 37 A HN 0.485 nan 8.150 nan 0.000 0.444 38 L N -0.676 120.645 121.223 0.164 0.000 2.275 38 L HA -0.084 4.255 4.340 -0.002 0.000 0.215 38 L C 2.585 179.637 176.870 0.303 0.000 1.119 38 L CA 0.753 55.746 54.840 0.256 0.000 0.790 38 L CB -0.562 41.596 42.059 0.165 0.000 0.919 38 L HN 0.514 nan 8.230 nan 0.000 0.443 39 G N -0.744 108.180 108.800 0.207 0.000 2.598 39 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.215 39 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.215 39 G C 1.282 176.240 174.900 0.096 0.000 1.131 39 G CA 0.630 45.848 45.100 0.197 0.000 0.785 39 G HN 0.485 nan 8.290 nan 0.000 0.539 40 G N -0.009 108.832 108.800 0.069 0.000 3.228 40 G HA2 0.211 4.170 3.960 -0.002 0.000 0.245 40 G HA3 0.211 4.170 3.960 -0.002 0.000 0.245 40 G C 1.438 176.313 174.900 -0.040 0.000 1.051 40 G CA 0.735 45.842 45.100 0.012 0.000 0.809 40 G HN 0.454 nan 8.290 nan 0.000 0.531 41 V N -0.377 119.492 119.914 -0.074 0.000 2.913 41 V HA -0.052 4.067 4.120 -0.002 0.000 0.260 41 V C 2.372 178.372 176.094 -0.157 0.000 1.098 41 V CA 2.186 64.425 62.300 -0.101 0.000 1.121 41 V CB -1.077 30.686 31.823 -0.099 0.000 0.714 41 V HN 0.325 nan 8.190 nan 0.000 0.487 42 T N -3.032 111.401 114.554 -0.201 0.000 3.107 42 T HA 0.138 4.487 4.350 -0.002 0.000 0.249 42 T C 0.623 175.275 174.700 -0.080 0.000 1.096 42 T CA -0.211 61.792 62.100 -0.163 0.000 1.012 42 T CB -0.371 68.373 68.868 -0.207 0.000 0.977 42 T HN 0.512 nan 8.240 nan 0.000 0.527 43 E N 1.475 121.638 120.200 -0.062 0.000 2.398 43 E HA 0.056 4.404 4.350 -0.002 0.000 0.263 43 E C 0.806 177.411 176.600 0.009 0.000 1.046 43 E CA 0.039 56.426 56.400 -0.021 0.000 0.908 43 E CB 0.621 30.303 29.700 -0.030 0.000 0.963 43 E HN 0.439 nan 8.360 nan 0.000 0.431 44 H N 2.081 121.120 119.070 -0.051 0.000 2.387 44 H HA -0.154 4.401 4.556 -0.002 0.000 0.299 44 H C 1.908 177.215 175.328 -0.034 0.000 1.099 44 H CA 2.344 58.369 56.048 -0.039 0.000 1.315 44 H CB 0.224 29.966 29.762 -0.034 0.000 1.380 44 H HN 0.482 nan 8.280 nan 0.000 0.513 45 S N -0.957 114.707 115.700 -0.059 0.000 2.370 45 S HA -0.159 4.310 4.470 -0.002 0.000 0.226 45 S C 2.308 176.821 174.600 -0.145 0.000 1.033 45 S CA 1.475 59.605 58.200 -0.116 0.000 1.011 45 S CB -0.928 62.225 63.200 -0.079 0.000 0.852 45 S HN 0.219 nan 8.310 nan 0.000 0.457 46 V N 1.876 121.720 119.914 -0.117 0.000 2.453 46 V HA -0.100 4.019 4.120 -0.002 0.000 0.247 46 V C 2.992 179.028 176.094 -0.097 0.000 1.048 46 V CA 1.581 63.818 62.300 -0.106 0.000 1.049 46 V CB -0.829 30.945 31.823 -0.082 0.000 0.672 46 V HN 0.413 nan 8.190 nan 0.000 0.457 47 Q N -0.099 119.628 119.800 -0.121 0.000 2.124 47 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 47 Q C 2.384 178.303 176.000 -0.135 0.000 0.977 47 Q CA 1.470 57.206 55.803 -0.112 0.000 0.850 47 Q CB -0.681 28.001 28.738 -0.093 0.000 0.901 47 Q HN 0.560 nan 8.270 nan 0.000 0.429 48 V N 1.081 120.849 119.914 -0.243 0.000 2.427 48 V HA -0.208 3.910 4.120 -0.002 0.000 0.248 48 V C 2.376 178.478 176.094 0.014 0.000 1.051 48 V CA 1.522 63.725 62.300 -0.161 0.000 1.048 48 V CB -1.102 30.575 31.823 -0.245 0.000 0.666 48 V HN 0.303 nan 8.190 nan 0.000 0.456 49 A N -0.077 122.757 122.820 0.024 0.000 1.908 49 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 49 A C 2.216 179.928 177.584 0.214 0.000 1.181 49 A CA 1.911 54.051 52.037 0.173 0.000 0.627 49 A CB -0.545 18.462 19.000 0.012 0.000 0.818 49 A HN 0.517 nan 8.150 nan 0.000 0.445 50 L N -1.072 120.201 121.223 0.083 0.000 2.141 50 L HA -0.142 4.196 4.340 -0.002 0.000 0.209 50 L C 2.582 179.484 176.870 0.054 0.000 1.094 50 L CA 1.656 56.533 54.840 0.063 0.000 0.763 50 L CB -0.355 41.715 42.059 0.019 0.000 0.908 50 L HN 0.438 nan 8.230 nan 0.000 0.437 51 K N -0.275 120.156 120.400 0.051 0.000 2.097 51 K HA -0.263 4.055 4.320 -0.002 0.000 0.206 51 K C 2.275 178.914 176.600 0.065 0.000 1.049 51 K CA 1.617 57.929 56.287 0.042 0.000 0.933 51 K CB -0.225 32.293 32.500 0.030 0.000 0.717 51 K HN 0.205 nan 8.250 nan 0.000 0.442 52 Y N 0.806 121.114 120.300 0.014 0.000 2.145 52 Y HA -0.232 4.317 4.550 -0.002 0.000 0.286 52 Y C 1.766 177.666 175.900 0.001 0.000 1.145 52 Y CA 1.495 59.602 58.100 0.010 0.000 1.148 52 Y CB -0.510 37.975 38.460 0.042 0.000 0.981 52 Y HN -0.177 nan 8.280 nan 0.000 0.507 53 V N 1.084 120.884 119.914 -0.191 0.000 2.332 53 V HA -0.372 3.746 4.120 -0.002 0.000 0.248 53 V C 2.781 178.747 176.094 -0.213 0.000 1.055 53 V CA 1.988 64.125 62.300 -0.272 0.000 1.038 53 V CB -1.693 30.102 31.823 -0.046 0.000 0.651 53 V HN 0.635 nan 8.190 nan 0.000 0.450 54 A N -0.035 122.718 122.820 -0.112 0.000 1.883 54 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 54 A C 2.413 179.931 177.584 -0.109 0.000 1.186 54 A CA 2.228 54.216 52.037 -0.082 0.000 0.624 54 A CB -0.846 18.131 19.000 -0.038 0.000 0.822 54 A HN 0.615 nan 8.150 nan 0.000 0.444 55 A N -0.407 122.335 122.820 -0.129 0.000 2.019 55 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 55 A C 2.338 179.820 177.584 -0.171 0.000 1.164 55 A CA 2.337 54.303 52.037 -0.118 0.000 0.644 55 A CB -1.234 17.723 19.000 -0.072 0.000 0.805 55 A HN 0.797 nan 8.150 nan 0.000 0.449 56 T N -4.032 110.346 114.554 -0.293 0.000 3.023 56 T HA 0.299 4.648 4.350 -0.002 0.000 0.266 56 T C 1.611 176.213 174.700 -0.163 0.000 1.093 56 T CA 1.203 63.138 62.100 -0.275 0.000 1.129 56 T CB -0.499 68.121 68.868 -0.412 0.000 0.899 56 T HN 1.669 nan 8.240 nan 0.000 0.491 57 G N 1.216 109.933 108.800 -0.138 0.000 2.168 57 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.257 57 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.257 57 G C 0.449 175.302 174.900 -0.078 0.000 0.997 57 G CA 0.074 45.121 45.100 -0.088 0.000 0.708 57 G HN 1.044 nan 8.290 nan 0.000 0.520 58 G N -0.906 107.832 108.800 -0.103 0.000 2.636 58 G HA2 0.614 4.573 3.960 -0.002 0.000 0.246 58 G HA3 0.614 4.573 3.960 -0.002 0.000 0.246 58 G C 0.047 174.921 174.900 -0.044 0.000 1.216 58 G CA 0.847 45.903 45.100 -0.074 0.000 0.854 58 G HN 1.106 nan 8.290 nan 0.000 0.572 59 S N -1.666 114.021 115.700 -0.023 0.000 2.588 59 S HA 0.897 5.366 4.470 -0.002 0.000 0.269 59 S C 0.116 174.719 174.600 0.006 0.000 1.157 59 S CA 0.014 58.210 58.200 -0.007 0.000 0.824 59 S CB 1.962 65.161 63.200 -0.002 0.000 1.126 59 S HN 1.728 nan 8.310 nan 0.000 0.464 60 G N 0.259 109.069 108.800 0.017 0.000 2.336 60 G HA2 0.370 4.328 3.960 -0.002 0.000 0.286 60 G HA3 0.370 4.328 3.960 -0.002 0.000 0.286 60 G C -1.743 173.182 174.900 0.041 0.000 1.269 60 G CA -0.424 44.697 45.100 0.036 0.000 0.873 60 G HN 0.527 nan 8.290 nan 0.000 0.494 61 D N 0.289 120.725 120.400 0.061 0.000 2.501 61 D HA 0.312 4.951 4.640 -0.002 0.000 0.224 61 D C 0.209 176.554 176.300 0.075 0.000 1.202 61 D CA 0.234 54.267 54.000 0.055 0.000 0.829 61 D CB 0.644 41.460 40.800 0.026 0.000 1.023 61 D HN 0.156 nan 8.370 nan 0.000 0.499 62 S N 0.965 116.708 115.700 0.070 0.000 2.422 62 S HA 0.223 4.692 4.470 -0.002 0.000 0.298 62 S C 0.089 174.740 174.600 0.084 0.000 1.118 62 S CA -0.585 57.663 58.200 0.080 0.000 1.083 62 S CB 1.996 65.214 63.200 0.030 0.000 0.971 62 S HN 0.024 nan 8.310 nan 0.000 0.478 63 K N 3.637 124.125 120.400 0.146 0.000 2.350 63 K HA 0.250 4.569 4.320 -0.002 0.000 0.279 63 K C -0.819 175.864 176.600 0.138 0.000 1.027 63 K CA -0.043 56.345 56.287 0.168 0.000 0.969 63 K CB 0.135 32.782 32.500 0.245 0.000 0.954 63 K HN 0.540 nan 8.250 nan 0.000 0.474 64 L N 5.047 126.332 121.223 0.104 0.000 2.281 64 L HA 0.294 4.633 4.340 -0.002 0.000 0.285 64 L C -0.097 176.894 176.870 0.203 0.000 1.074 64 L CA -0.955 53.912 54.840 0.045 0.000 0.817 64 L CB 0.468 42.547 42.059 0.033 0.000 1.168 64 L HN 0.504 nan 8.230 nan 0.000 0.434 65 W N 2.930 124.234 121.300 0.008 0.000 2.251 65 W HA 0.318 4.977 4.660 -0.003 0.000 0.327 65 W C 1.286 177.842 176.519 0.062 0.000 1.361 65 W CA 0.169 57.520 57.345 0.011 0.000 1.234 65 W CB -0.001 29.436 29.460 -0.039 0.000 1.212 65 W HN 0.844 nan 8.180 nan 0.000 0.557 66 G N 0.492 109.494 108.800 0.336 0.000 2.176 66 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.253 66 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.253 66 G C -0.353 174.712 174.900 0.273 0.000 0.979 66 G CA 0.173 45.494 45.100 0.368 0.000 0.641 66 G HN 1.083 nan 8.290 nan 0.000 0.530 67 V N -3.079 116.953 119.914 0.196 0.000 3.040 67 V HA 0.839 4.957 4.120 -0.002 0.000 0.312 67 V C 0.017 176.187 176.094 0.127 0.000 1.115 67 V CA -1.089 61.295 62.300 0.139 0.000 0.998 67 V CB 2.019 33.895 31.823 0.089 0.000 1.042 67 V HN 0.194 nan 8.190 nan 0.000 0.433 68 N N 2.212 120.973 118.700 0.101 0.000 3.124 68 N HA 0.360 5.099 4.740 -0.002 0.000 0.284 68 N C -0.435 175.117 175.510 0.070 0.000 1.209 68 N CA 0.063 53.165 53.050 0.086 0.000 1.149 68 N CB -0.441 38.091 38.487 0.075 0.000 1.434 68 N HN 0.878 nan 8.380 nan 0.000 0.529 69 Q N 0.843 120.688 119.800 0.075 0.000 2.435 69 Q HA 0.496 4.835 4.340 -0.002 0.000 0.282 69 Q C -0.898 175.140 176.000 0.062 0.000 1.020 69 Q CA -0.828 55.009 55.803 0.057 0.000 0.820 69 Q CB 2.419 31.184 28.738 0.045 0.000 1.436 69 Q HN 0.256 nan 8.270 nan 0.000 0.395 70 R N 0.121 120.649 120.500 0.047 0.000 2.837 70 R HA 0.798 5.136 4.340 -0.002 0.000 0.271 70 R C -0.989 175.326 176.300 0.026 0.000 0.993 70 R CA -0.440 55.688 56.100 0.047 0.000 0.931 70 R CB 2.468 32.799 30.300 0.051 0.000 1.206 70 R HN 0.584 nan 8.270 nan 0.000 0.474 71 S N -0.228 115.483 115.700 0.018 0.000 2.880 71 S HA 0.312 4.781 4.470 -0.002 0.000 0.308 71 S C -1.296 173.298 174.600 -0.010 0.000 1.195 71 S CA -0.811 57.390 58.200 0.001 0.000 0.866 71 S CB 0.686 63.882 63.200 -0.006 0.000 1.254 71 S HN 0.754 nan 8.310 nan 0.000 0.571 75 D N 1.430 121.938 120.400 0.179 0.000 2.183 75 D HA 0.065 4.704 4.640 -0.002 0.000 0.203 75 D C 2.207 178.604 176.300 0.161 0.000 0.969 75 D CA 1.410 55.541 54.000 0.218 0.000 0.842 75 D CB -0.245 40.650 40.800 0.157 0.000 0.957 75 D HN 0.294 nan 8.370 nan 0.000 0.484 76 A N 1.271 124.111 122.820 0.034 0.000 1.902 76 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 76 A C 2.338 179.856 177.584 -0.110 0.000 1.181 76 A CA 2.039 54.046 52.037 -0.049 0.000 0.623 76 A CB -0.639 18.321 19.000 -0.066 0.000 0.818 76 A HN 0.225 nan 8.150 nan 0.000 0.443 77 A N -1.163 121.625 122.820 -0.054 0.000 1.902 77 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 77 A C 2.044 179.612 177.584 -0.027 0.000 1.181 77 A CA 1.668 53.666 52.037 -0.064 0.000 0.623 77 A CB -0.717 18.285 19.000 0.003 0.000 0.818 77 A HN 0.667 nan 8.150 nan 0.000 0.443 78 F N 0.708 120.620 119.950 -0.064 0.000 2.075 78 F HA -0.153 4.373 4.527 -0.002 0.000 0.297 78 F C 2.287 178.036 175.800 -0.085 0.000 1.113 78 F CA 2.037 60.004 58.000 -0.055 0.000 1.218 78 F CB -0.434 38.559 39.000 -0.012 0.000 0.984 78 F HN 0.027 nan 8.300 nan 0.000 0.472 79 V N 0.914 120.788 119.914 -0.066 0.000 2.295 79 V HA -0.314 3.805 4.120 -0.002 0.000 0.246 79 V C 2.140 178.050 176.094 -0.306 0.000 1.049 79 V CA 2.189 64.379 62.300 -0.184 0.000 1.024 79 V CB -0.830 30.968 31.823 -0.040 0.000 0.648 79 V HN 0.369 nan 8.190 nan 0.000 0.447 80 N N 0.503 118.951 118.700 -0.419 0.000 2.270 80 N HA -0.015 4.724 4.740 -0.002 0.000 0.181 80 N C 1.147 176.368 175.510 -0.483 0.000 1.016 80 N CA 0.989 53.620 53.050 -0.698 0.000 0.870 80 N CB -0.460 37.123 38.487 -1.507 0.000 0.979 80 N HN 0.521 nan 8.380 nan 0.000 0.431 84 A N -0.746 122.124 122.820 0.084 0.000 2.070 84 A HA -0.041 4.278 4.320 -0.002 0.000 0.220 84 A C 1.614 179.308 177.584 0.184 0.000 1.159 84 A CA 2.293 54.434 52.037 0.172 0.000 0.656 84 A CB -0.591 18.517 19.000 0.180 0.000 0.800 84 A HN 0.749 nan 8.150 nan 0.000 0.453 85 H N -1.713 117.355 119.070 -0.002 0.000 2.755 85 H HA 0.553 5.107 4.556 -0.003 0.000 0.273 85 H C 1.785 177.087 175.328 -0.043 0.000 1.055 85 H CA 0.242 56.271 56.048 -0.032 0.000 1.191 85 H CB 0.003 29.738 29.762 -0.045 0.000 1.536 85 H HN 0.328 nan 8.280 nan 0.000 0.529 86 A N 0.720 123.529 122.820 -0.019 0.000 1.972 86 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 86 A C 1.767 179.285 177.584 -0.110 0.000 1.169 86 A CA 1.594 53.585 52.037 -0.077 0.000 0.635 86 A CB -0.586 18.387 19.000 -0.045 0.000 0.810 86 A HN 0.531 nan 8.150 nan 0.000 0.446 87 I N -5.753 114.770 120.570 -0.079 0.000 3.936 87 I HA 0.415 4.583 4.170 -0.002 0.000 0.330 87 I C 0.011 176.033 176.117 -0.158 0.000 1.509 87 I CA 0.174 61.410 61.300 -0.106 0.000 1.126 87 I CB 0.053 38.032 38.000 -0.034 0.000 1.115 87 I HN 0.060 nan 8.210 nan 0.000 0.424 88 D N 0.874 121.152 120.400 -0.202 0.000 2.723 88 D HA -0.260 4.378 4.640 -0.002 0.000 0.236 88 D C 0.207 176.522 176.300 0.024 0.000 1.138 88 D CA 0.680 54.539 54.000 -0.235 0.000 0.676 88 D CB -0.867 39.706 40.800 -0.379 0.000 1.069 88 D HN 0.514 nan 8.370 nan 0.000 0.430 89 F N 0.610 120.537 119.950 -0.038 0.000 2.706 89 F HA 0.160 4.685 4.527 -0.004 0.000 0.313 89 F C 0.689 176.549 175.800 0.100 0.000 1.096 89 F CA -0.263 57.761 58.000 0.040 0.000 1.219 89 F CB 0.117 39.141 39.000 0.040 0.000 1.051 89 F HN 0.076 nan 8.300 nan 0.000 0.568 90 D N 0.377 120.931 120.400 0.258 0.000 2.383 90 D HA 0.078 4.717 4.640 -0.002 0.000 0.248 90 D C -0.276 176.220 176.300 0.328 0.000 1.170 90 D CA -0.318 53.818 54.000 0.227 0.000 0.977 90 D CB 0.989 41.926 40.800 0.229 0.000 1.120 90 D HN 0.139 nan 8.370 nan 0.000 0.481 91 D N -0.841 119.758 120.400 0.332 0.000 2.371 91 D HA 0.236 4.875 4.640 -0.002 0.000 0.242 91 D C -0.536 176.096 176.300 0.555 0.000 1.218 91 D CA -0.374 53.874 54.000 0.413 0.000 0.945 91 D CB 0.614 41.597 40.800 0.304 0.000 1.137 91 D HN 0.238 nan 8.370 nan 0.000 0.464 92 S N -0.924 115.078 115.700 0.504 0.000 2.677 92 S HA 0.668 5.137 4.470 -0.002 0.000 0.304 92 S C -1.290 173.415 174.600 0.175 0.000 1.108 92 S CA -0.787 57.574 58.200 0.269 0.000 0.944 92 S CB 1.096 64.410 63.200 0.191 0.000 1.127 92 S HN 0.486 nan 8.310 nan 0.000 0.511 93 F N 3.197 123.022 119.950 -0.209 0.000 3.051 93 F HA 0.424 4.950 4.527 -0.002 0.000 0.363 93 F C -2.444 173.167 175.800 -0.316 0.000 1.257 93 F CA -2.200 55.654 58.000 -0.243 0.000 1.126 93 F CB 1.730 40.686 39.000 -0.074 0.000 1.476 93 F HN 0.265 nan 8.300 nan 0.000 0.576 94 P HA -0.066 nan 4.420 nan 0.000 0.222 94 P C 0.822 177.848 177.300 -0.457 0.000 1.147 94 P CA 0.945 63.737 63.100 -0.514 0.000 0.790 94 P CB 0.480 31.856 31.700 -0.540 0.000 0.780 98 G N -0.257 108.511 108.800 -0.054 0.000 2.490 98 G HA2 0.250 4.209 3.960 -0.002 0.000 0.308 98 G HA3 0.250 4.209 3.960 -0.002 0.000 0.308 98 G C -1.734 173.038 174.900 -0.213 0.000 1.286 98 G CA -0.662 44.364 45.100 -0.124 0.000 0.825 98 G HN 0.238 nan 8.290 nan 0.000 0.479 99 H N 1.394 120.536 119.070 0.121 0.000 2.632 99 H HA 0.304 4.859 4.556 -0.002 0.000 0.258 99 H C -1.816 173.542 175.328 0.050 0.000 1.278 99 H CA -1.371 54.742 56.048 0.108 0.000 1.352 99 H CB 2.126 31.917 29.762 0.049 0.000 1.418 99 H HN 0.250 nan 8.280 nan 0.000 0.513 100 P HA -0.008 nan 4.420 nan 0.000 0.224 100 P C 1.298 178.665 177.300 0.111 0.000 1.157 100 P CA 0.464 63.637 63.100 0.121 0.000 0.799 100 P CB 0.578 32.334 31.700 0.093 0.000 0.809 101 S N 0.599 116.384 115.700 0.143 0.000 2.428 101 S HA -0.071 4.398 4.470 -0.002 0.000 0.230 101 S C 1.980 176.626 174.600 0.077 0.000 1.014 101 S CA 1.447 59.723 58.200 0.127 0.000 0.957 101 S CB -0.807 62.525 63.200 0.219 0.000 0.784 101 S HN 0.360 nan 8.310 nan 0.000 0.499 102 S N 1.582 117.334 115.700 0.086 0.000 2.515 102 S HA -0.019 4.450 4.470 -0.002 0.000 0.231 102 S C 1.742 176.347 174.600 0.008 0.000 0.987 102 S CA 0.880 59.115 58.200 0.058 0.000 0.936 102 S CB -0.301 62.918 63.200 0.032 0.000 0.766 102 S HN 0.584 nan 8.310 nan 0.000 0.528 103 S N 0.864 116.568 115.700 0.007 0.000 2.499 103 S HA 0.306 4.774 4.470 -0.002 0.000 0.225 103 S C 1.665 176.270 174.600 0.009 0.000 1.050 103 S CA -0.214 57.987 58.200 0.001 0.000 0.928 103 S CB -0.663 62.545 63.200 0.012 0.000 0.803 103 S HN 0.387 nan 8.310 nan 0.000 0.506 104 L N 1.391 122.617 121.223 0.004 0.000 2.044 104 L HA 0.004 4.343 4.340 -0.002 0.000 0.205 104 L C 2.589 179.408 176.870 -0.084 0.000 1.075 104 L CA 1.097 55.917 54.840 -0.033 0.000 0.747 104 L CB -0.359 41.668 42.059 -0.053 0.000 0.903 104 L HN 0.226 nan 8.230 nan 0.000 0.435 105 V N 0.086 119.932 119.914 -0.113 0.000 2.307 105 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 105 V C -0.357 175.914 176.094 0.295 0.000 1.045 105 V CA 1.775 64.090 62.300 0.024 0.000 1.024 105 V CB -1.642 30.211 31.823 0.049 0.000 0.651 105 V HN 0.328 nan 8.190 nan 0.000 0.449 106 P HA -0.161 nan 4.420 nan 0.000 0.216 106 P C 1.692 179.021 177.300 0.049 0.000 1.150 106 P CA 2.021 65.099 63.100 -0.037 0.000 0.837 106 P CB -0.128 31.413 31.700 -0.265 0.000 0.786 107 A N -0.731 122.116 122.820 0.045 0.000 1.902 107 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 107 A C 2.203 179.831 177.584 0.072 0.000 1.181 107 A CA 1.462 53.525 52.037 0.043 0.000 0.623 107 A CB -1.601 17.422 19.000 0.038 0.000 0.818 107 A HN 0.110 nan 8.150 nan 0.000 0.443 108 I N -1.949 118.678 120.570 0.094 0.000 2.226 108 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 108 I C 2.265 178.428 176.117 0.078 0.000 1.100 108 I CA 1.322 62.660 61.300 0.063 0.000 1.374 108 I CB -0.355 37.654 38.000 0.016 0.000 1.057 108 I HN 0.296 nan 8.210 nan 0.000 0.413 109 F N 0.869 120.889 119.950 0.116 0.000 2.134 109 F HA -0.200 4.326 4.527 -0.002 0.000 0.299 109 F C 2.580 178.444 175.800 0.108 0.000 1.097 109 F CA 1.493 59.598 58.000 0.174 0.000 1.264 109 F CB -0.726 38.511 39.000 0.394 0.000 1.001 109 F HN -0.003 nan 8.300 nan 0.000 0.479 110 A N -0.327 122.622 122.820 0.214 0.000 1.858 110 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 110 A C 2.333 179.940 177.584 0.038 0.000 1.190 110 A CA 2.056 54.139 52.037 0.076 0.000 0.617 110 A CB -1.190 17.795 19.000 -0.024 0.000 0.827 110 A HN 0.157 nan 8.150 nan 0.000 0.443 111 V N -0.162 119.765 119.914 0.023 0.000 2.379 111 V HA -0.090 4.028 4.120 -0.002 0.000 0.245 111 V C 2.818 178.959 176.094 0.077 0.000 1.044 111 V CA 1.700 64.015 62.300 0.025 0.000 1.036 111 V CB -1.418 30.413 31.823 0.013 0.000 0.664 111 V HN 0.609 nan 8.190 nan 0.000 0.453 112 G N -0.268 108.560 108.800 0.047 0.000 2.440 112 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 112 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 112 G C 1.465 176.385 174.900 0.034 0.000 1.154 112 G CA 0.966 46.077 45.100 0.018 0.000 0.767 112 G HN 0.569 nan 8.290 nan 0.000 0.552 113 E N -0.690 119.548 120.200 0.063 0.000 2.106 113 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 113 E C 2.119 178.764 176.600 0.076 0.000 0.984 113 E CA 0.861 57.307 56.400 0.077 0.000 0.806 113 E CB -0.167 29.611 29.700 0.130 0.000 0.750 113 E HN 0.656 nan 8.360 nan 0.000 0.458 114 H N 0.195 119.269 119.070 0.006 0.000 2.321 114 H HA -0.090 4.465 4.556 -0.002 0.000 0.300 114 H C 1.923 177.259 175.328 0.013 0.000 1.087 114 H CA 1.876 57.922 56.048 -0.003 0.000 1.319 114 H CB 0.148 29.890 29.762 -0.033 0.000 1.379 114 H HN 0.108 nan 8.280 nan 0.000 0.501 115 V N -2.373 117.604 119.914 0.105 0.000 3.649 115 V HA 0.350 4.468 4.120 -0.002 0.000 0.275 115 V C 1.415 177.519 176.094 0.017 0.000 1.281 115 V CA 0.561 62.896 62.300 0.059 0.000 1.143 115 V CB -0.463 31.431 31.823 0.118 0.000 0.892 115 V HN 0.658 nan 8.190 nan 0.000 0.441 116 G N 0.557 109.360 108.800 0.005 0.000 2.314 116 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.292 116 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.292 116 G C 0.298 175.201 174.900 0.006 0.000 1.059 116 G CA 0.373 45.472 45.100 -0.003 0.000 0.982 116 G HN 1.639 nan 8.290 nan 0.000 0.505 117 A N -0.161 122.668 122.820 0.015 0.000 2.366 117 A HA 0.671 4.989 4.320 -0.002 0.000 0.249 117 A C 0.653 178.231 177.584 -0.010 0.000 1.084 117 A CA 0.348 52.398 52.037 0.022 0.000 0.794 117 A CB 0.343 19.372 19.000 0.049 0.000 1.034 117 A HN 1.578 nan 8.150 nan 0.000 0.491 118 N N 0.024 118.719 118.700 -0.009 0.000 2.489 118 N HA 0.451 5.190 4.740 -0.002 0.000 0.284 118 N C 1.028 176.527 175.510 -0.018 0.000 1.158 118 N CA -0.040 52.988 53.050 -0.036 0.000 0.965 118 N CB 0.865 39.313 38.487 -0.065 0.000 1.195 118 N HN 0.463 nan 8.380 nan 0.000 0.506 119 G N -0.391 108.393 108.800 -0.027 0.000 2.469 119 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.219 119 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.219 119 G C 1.070 176.041 174.900 0.119 0.000 1.150 119 G CA 0.833 45.945 45.100 0.021 0.000 0.763 119 G HN 0.805 nan 8.290 nan 0.000 0.561 120 H N 0.100 119.139 119.070 -0.052 0.000 2.353 120 H HA -0.063 4.492 4.556 -0.002 0.000 0.300 120 H C 2.617 177.915 175.328 -0.051 0.000 1.090 120 H CA 0.931 56.944 56.048 -0.060 0.000 1.327 120 H CB 0.197 29.910 29.762 -0.081 0.000 1.383 120 H HN 0.248 nan 8.280 nan 0.000 0.508 121 N N 0.424 119.176 118.700 0.086 0.000 2.188 121 N HA -0.120 4.618 4.740 -0.002 0.000 0.184 121 N C 2.088 177.751 175.510 0.256 0.000 1.018 121 N CA 0.742 53.842 53.050 0.083 0.000 0.858 121 N CB -0.617 37.918 38.487 0.081 0.000 0.989 121 N HN 0.291 nan 8.380 nan 0.000 0.426 122 C N 0.912 120.301 119.300 0.148 0.000 2.436 122 C HA -0.013 4.445 4.460 -0.002 0.000 0.277 122 C C 2.807 177.877 174.990 0.133 0.000 1.241 122 C CA 0.303 59.382 59.018 0.101 0.000 1.721 122 C CB -1.226 26.493 27.740 -0.035 0.000 2.043 122 C HN 0.416 nan 8.230 nan 0.000 0.472 123 L N 0.699 121.985 121.223 0.105 0.000 2.083 123 L HA -0.183 4.155 4.340 -0.002 0.000 0.209 123 L C 2.629 179.548 176.870 0.082 0.000 1.083 123 L CA 1.649 56.552 54.840 0.106 0.000 0.752 123 L CB -0.727 41.342 42.059 0.017 0.000 0.899 123 L HN 0.420 nan 8.230 nan 0.000 0.433 124 K N 0.335 120.786 120.400 0.084 0.000 2.097 124 K HA -0.171 4.148 4.320 -0.002 0.000 0.205 124 K C 2.376 179.113 176.600 0.229 0.000 1.050 124 K CA 1.525 57.859 56.287 0.078 0.000 0.938 124 K CB 0.002 32.540 32.500 0.064 0.000 0.718 124 K HN 0.334 nan 8.250 nan 0.000 0.442 125 S N -0.203 115.721 115.700 0.373 0.000 2.399 125 S HA -0.198 4.271 4.470 -0.002 0.000 0.231 125 S C 2.006 176.720 174.600 0.190 0.000 1.022 125 S CA 0.742 59.078 58.200 0.226 0.000 0.983 125 S CB -0.603 62.658 63.200 0.102 0.000 0.803 125 S HN 0.422 nan 8.310 nan 0.000 0.480 126 Y N 2.836 123.158 120.300 0.037 0.000 2.163 126 Y HA 0.007 4.556 4.550 -0.002 0.000 0.288 126 Y C 2.435 178.308 175.900 -0.045 0.000 1.136 126 Y CA 0.617 58.721 58.100 0.007 0.000 1.147 126 Y CB -0.989 37.476 38.460 0.008 0.000 0.987 126 Y HN 0.169 nan 8.280 nan 0.000 0.509 127 V N 0.646 120.525 119.914 -0.057 0.000 2.332 127 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 127 V C 2.646 178.637 176.094 -0.171 0.000 1.055 127 V CA 2.124 64.258 62.300 -0.277 0.000 1.038 127 V CB -0.887 30.610 31.823 -0.543 0.000 0.651 127 V HN 0.358 nan 8.190 nan 0.000 0.450 128 L N 0.125 121.321 121.223 -0.045 0.000 2.109 128 L HA 0.014 4.352 4.340 -0.002 0.000 0.207 128 L C 2.680 179.664 176.870 0.190 0.000 1.086 128 L CA 1.420 56.326 54.840 0.111 0.000 0.760 128 L CB -1.146 41.039 42.059 0.211 0.000 0.910 128 L HN 0.453 nan 8.230 nan 0.000 0.437 129 G N 0.642 109.550 108.800 0.180 0.000 2.440 129 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 129 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 129 G C 1.521 176.534 174.900 0.189 0.000 1.154 129 G CA 0.547 45.773 45.100 0.211 0.000 0.767 129 G HN 0.154 nan 8.290 nan 0.000 0.552 130 I N 0.886 121.536 120.570 0.133 0.000 2.315 130 I HA -0.081 4.088 4.170 -0.002 0.000 0.248 130 I C 2.552 178.756 176.117 0.145 0.000 1.117 130 I CA 1.282 62.618 61.300 0.059 0.000 1.404 130 I CB -0.878 37.040 38.000 -0.136 0.000 1.071 130 I HN 0.218 nan 8.210 nan 0.000 0.419 131 E N 1.018 121.295 120.200 0.129 0.000 2.110 131 E HA -0.151 4.197 4.350 -0.002 0.000 0.193 131 E C 2.263 178.948 176.600 0.142 0.000 0.988 131 E CA 1.097 57.558 56.400 0.102 0.000 0.804 131 E CB -0.085 29.598 29.700 -0.028 0.000 0.745 131 E HN 0.223 nan 8.360 nan 0.000 0.458 132 V N -0.461 119.575 119.914 0.203 0.000 2.261 132 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 132 V C 2.351 178.479 176.094 0.058 0.000 1.047 132 V CA 1.598 63.986 62.300 0.146 0.000 1.015 132 V CB -0.472 31.474 31.823 0.204 0.000 0.642 132 V HN 0.182 nan 8.190 nan 0.000 0.446 133 V N 0.344 120.343 119.914 0.141 0.000 2.332 133 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 133 V C 2.699 178.883 176.094 0.149 0.000 1.055 133 V CA 2.130 64.527 62.300 0.161 0.000 1.038 133 V CB -1.151 30.823 31.823 0.252 0.000 0.651 133 V HN 0.573 nan 8.190 nan 0.000 0.450 134 A N -0.346 122.614 122.820 0.232 0.000 1.902 134 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 134 A C 2.404 179.992 177.584 0.008 0.000 1.181 134 A CA 2.500 54.609 52.037 0.120 0.000 0.623 134 A CB -0.982 18.142 19.000 0.206 0.000 0.818 134 A HN 0.513 nan 8.150 nan 0.000 0.443 135 T N 0.768 115.338 114.554 0.028 0.000 2.708 135 T HA -0.109 4.239 4.350 -0.002 0.000 0.266 135 T C 1.809 176.465 174.700 -0.073 0.000 1.037 135 T CA 1.577 63.685 62.100 0.012 0.000 1.146 135 T CB -0.433 68.468 68.868 0.056 0.000 0.865 135 T HN 0.392 nan 8.240 nan 0.000 0.435 136 L N 0.671 121.793 121.223 -0.169 0.000 2.093 136 L HA 0.038 4.377 4.340 -0.002 0.000 0.208 136 L C 3.072 179.833 176.870 -0.182 0.000 1.085 136 L CA 1.303 55.971 54.840 -0.286 0.000 0.755 136 L CB -1.191 40.624 42.059 -0.407 0.000 0.904 136 L HN 0.348 nan 8.230 nan 0.000 0.435 137 G N 0.133 108.868 108.800 -0.107 0.000 2.440 137 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.218 137 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.218 137 G C 1.770 176.604 174.900 -0.110 0.000 1.154 137 G CA 0.415 45.459 45.100 -0.092 0.000 0.767 137 G HN 0.270 nan 8.290 nan 0.000 0.552 138 R N 0.522 120.955 120.500 -0.111 0.000 2.081 138 R HA 0.003 4.342 4.340 -0.002 0.000 0.235 138 R C 3.036 179.273 176.300 -0.104 0.000 1.131 138 R CA 1.135 57.176 56.100 -0.098 0.000 0.960 138 R CB -0.459 29.800 30.300 -0.069 0.000 0.856 138 R HN 0.356 nan 8.270 nan 0.000 0.436 139 A N 1.146 123.882 122.820 -0.141 0.000 1.902 139 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 139 A C 2.380 179.865 177.584 -0.164 0.000 1.181 139 A CA 1.978 53.898 52.037 -0.195 0.000 0.623 139 A CB -0.640 18.157 19.000 -0.339 0.000 0.818 139 A HN 0.273 nan 8.150 nan 0.000 0.443 140 V N -3.228 116.598 119.914 -0.147 0.000 2.788 140 V HA 0.439 4.558 4.120 -0.002 0.000 0.251 140 V C 1.579 177.645 176.094 -0.047 0.000 1.068 140 V CA 0.761 62.999 62.300 -0.104 0.000 1.090 140 V CB -1.698 30.045 31.823 -0.133 0.000 0.710 140 V HN 1.749 nan 8.190 nan 0.000 0.467 141 G N 0.949 109.719 108.800 -0.051 0.000 2.598 141 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.244 141 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.244 141 G C 0.386 175.286 174.900 0.000 0.000 1.302 141 G CA 0.501 45.578 45.100 -0.038 0.000 0.903 141 G HN 0.474 nan 8.290 nan 0.000 0.575 142 K N 0.674 121.069 120.400 -0.009 0.000 2.305 142 K HA 0.131 4.450 4.320 -0.002 0.000 0.199 142 K C 2.693 179.334 176.600 0.068 0.000 1.047 142 K CA 0.989 57.277 56.287 0.001 0.000 0.976 142 K CB -0.210 32.261 32.500 -0.048 0.000 0.765 142 K HN 0.629 nan 8.250 nan 0.000 0.474 143 G N 0.558 109.407 108.800 0.083 0.000 2.443 143 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.219 143 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.219 143 G C 1.247 176.262 174.900 0.192 0.000 1.131 143 G CA 0.802 45.969 45.100 0.112 0.000 0.775 143 G HN 0.312 nan 8.290 nan 0.000 0.547 144 H N -0.622 118.511 119.070 0.105 0.000 2.321 144 H HA -0.132 4.423 4.556 -0.002 0.000 0.300 144 H C 2.075 177.525 175.328 0.204 0.000 1.087 144 H CA 1.642 57.771 56.048 0.136 0.000 1.319 144 H CB -0.460 29.312 29.762 0.016 0.000 1.379 144 H HN 0.328 nan 8.280 nan 0.000 0.501 145 Y N 0.572 120.857 120.300 -0.025 0.000 2.181 145 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 145 Y C 2.261 178.114 175.900 -0.078 0.000 1.146 145 Y CA 1.673 59.728 58.100 -0.075 0.000 1.164 145 Y CB -0.387 38.073 38.460 0.001 0.000 0.982 145 Y HN 0.223 nan 8.280 nan 0.000 0.515 146 L N -0.489 120.870 121.223 0.226 0.000 2.191 146 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 146 L C 2.532 179.397 176.870 -0.009 0.000 1.103 146 L CA 0.967 55.877 54.840 0.117 0.000 0.769 146 L CB -0.806 41.310 42.059 0.097 0.000 0.908 146 L HN 0.310 nan 8.230 nan 0.000 0.438 147 A N -0.537 122.278 122.820 -0.009 0.000 2.167 147 A HA 0.238 4.557 4.320 -0.002 0.000 0.214 147 A C 1.795 179.212 177.584 -0.279 0.000 1.151 147 A CA 1.052 53.050 52.037 -0.066 0.000 0.735 147 A CB -0.238 18.813 19.000 0.085 0.000 0.802 147 A HN 0.524 nan 8.150 nan 0.000 0.467 148 G N -3.282 105.294 108.800 -0.372 0.000 2.205 148 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.180 148 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.180 148 G C -0.159 174.349 174.900 -0.654 0.000 1.004 148 G CA -0.311 44.460 45.100 -0.547 0.000 0.670 148 G HN 0.360 nan 8.290 nan 0.000 0.496 149 W N 0.840 121.865 121.300 -0.459 0.000 2.251 149 W HA 0.644 5.303 4.660 -0.003 0.000 0.329 149 W C 0.830 177.078 176.519 -0.453 0.000 1.234 149 W CA -0.601 56.442 57.345 -0.503 0.000 1.228 149 W CB 0.553 29.485 29.460 -0.879 0.000 1.135 149 W HN 0.156 nan 8.180 nan 0.000 0.576 150 H N 3.983 123.018 119.070 -0.059 0.000 2.741 150 H HA 0.121 4.675 4.556 -0.003 0.000 0.282 150 H C -1.619 173.774 175.328 0.108 0.000 1.122 150 H CA -2.045 54.030 56.048 0.046 0.000 1.293 150 H CB 1.201 31.115 29.762 0.253 0.000 1.415 150 H HN 0.093 nan 8.280 nan 0.000 0.472 151 P HA -0.121 nan 4.420 nan 0.000 0.222 151 P C 1.438 178.748 177.300 0.017 0.000 1.147 151 P CA 0.894 64.074 63.100 0.134 0.000 0.790 151 P CB 0.285 32.127 31.700 0.238 0.000 0.780 152 T N -0.494 113.948 114.554 -0.187 0.000 2.649 152 T HA -0.203 4.146 4.350 -0.002 0.000 0.268 152 T C 1.865 176.487 174.700 -0.130 0.000 1.036 152 T CA 2.395 64.350 62.100 -0.241 0.000 1.157 152 T CB -0.748 67.757 68.868 -0.604 0.000 0.861 152 T HN 0.336 nan 8.240 nan 0.000 0.445 153 S N 0.604 116.226 115.700 -0.130 0.000 2.468 153 S HA -0.032 4.437 4.470 -0.002 0.000 0.226 153 S C 2.298 176.898 174.600 0.000 0.000 1.051 153 S CA 0.877 59.059 58.200 -0.030 0.000 0.943 153 S CB -0.672 62.522 63.200 -0.009 0.000 0.810 153 S HN 0.665 nan 8.310 nan 0.000 0.509 154 T N 1.387 115.962 114.554 0.035 0.000 2.788 154 T HA 0.137 4.486 4.350 -0.002 0.000 0.268 154 T C 1.693 176.503 174.700 0.183 0.000 1.044 154 T CA 1.081 63.228 62.100 0.078 0.000 1.139 154 T CB -0.588 68.284 68.868 0.006 0.000 0.867 154 T HN 0.377 nan 8.240 nan 0.000 0.454 155 L N 0.050 121.385 121.223 0.187 0.000 2.470 155 L HA 0.402 4.740 4.340 -0.002 0.000 0.219 155 L C 3.083 180.105 176.870 0.254 0.000 1.071 155 L CA 0.506 55.532 54.840 0.309 0.000 0.850 155 L CB -0.663 41.516 42.059 0.200 0.000 1.040 155 L HN 0.402 nan 8.230 nan 0.000 0.475 156 G N 0.165 109.041 108.800 0.127 0.000 2.432 156 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.219 156 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.219 156 G C 1.618 176.556 174.900 0.063 0.000 1.135 156 G CA 0.972 46.131 45.100 0.099 0.000 0.767 156 G HN 0.164 nan 8.290 nan 0.000 0.550 157 V N 0.193 120.082 119.914 -0.041 0.000 2.453 157 V HA -0.167 3.951 4.120 -0.002 0.000 0.252 157 V C 2.501 178.519 176.094 -0.127 0.000 1.068 157 V CA 1.971 64.184 62.300 -0.145 0.000 1.070 157 V CB -0.477 31.175 31.823 -0.284 0.000 0.664 157 V HN 0.360 nan 8.190 nan 0.000 0.461 158 F N 1.126 121.170 119.950 0.158 0.000 2.259 158 F HA 0.123 4.648 4.527 -0.003 0.000 0.298 158 F C 2.389 178.325 175.800 0.227 0.000 1.088 158 F CA 1.163 59.285 58.000 0.205 0.000 1.358 158 F CB -1.344 37.716 39.000 0.100 0.000 1.040 158 F HN 0.252 nan 8.300 nan 0.000 0.505 159 G N -0.076 108.909 108.800 0.309 0.000 2.433 159 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.216 159 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.216 159 G C 1.948 176.973 174.900 0.209 0.000 1.186 159 G CA 0.918 46.167 45.100 0.249 0.000 0.779 159 G HN 0.427 nan 8.290 nan 0.000 0.543 160 A N 0.184 123.095 122.820 0.151 0.000 1.902 160 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 160 A C 2.530 180.192 177.584 0.131 0.000 1.181 160 A CA 2.519 54.621 52.037 0.109 0.000 0.623 160 A CB -1.020 18.023 19.000 0.072 0.000 0.818 160 A HN 0.311 nan 8.150 nan 0.000 0.443 161 T N -0.176 114.487 114.554 0.182 0.000 2.720 161 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 161 T C 2.019 176.841 174.700 0.203 0.000 1.037 161 T CA 1.995 64.220 62.100 0.209 0.000 1.144 161 T CB -0.574 68.493 68.868 0.331 0.000 0.864 161 T HN 0.573 nan 8.240 nan 0.000 0.444 162 T N 1.935 116.685 114.554 0.328 0.000 2.674 162 T HA -0.031 4.318 4.350 -0.002 0.000 0.265 162 T C 2.405 177.140 174.700 0.058 0.000 1.039 162 T CA 1.255 63.522 62.100 0.278 0.000 1.150 162 T CB -0.570 68.567 68.868 0.448 0.000 0.864 162 T HN 0.435 nan 8.240 nan 0.000 0.427 163 A N 1.359 124.219 122.820 0.066 0.000 1.898 163 A HA 0.209 4.528 4.320 -0.002 0.000 0.216 163 A C 2.639 180.179 177.584 -0.073 0.000 1.181 163 A CA 1.785 53.808 52.037 -0.023 0.000 0.620 163 A CB -1.105 17.919 19.000 0.040 0.000 0.819 163 A HN 0.499 nan 8.150 nan 0.000 0.442 164 A N -0.067 122.747 122.820 -0.011 0.000 1.902 164 A HA 0.153 4.471 4.320 -0.002 0.000 0.217 164 A C 2.509 180.062 177.584 -0.051 0.000 1.181 164 A CA 2.124 54.156 52.037 -0.009 0.000 0.623 164 A CB -1.031 17.993 19.000 0.040 0.000 0.818 164 A HN 1.037 nan 8.150 nan 0.000 0.443 165 A N -0.128 122.646 122.820 -0.076 0.000 1.877 165 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 165 A C 2.189 179.634 177.584 -0.232 0.000 1.186 165 A CA 1.560 53.518 52.037 -0.131 0.000 0.620 165 A CB -0.677 18.223 19.000 -0.168 0.000 0.822 165 A HN 0.478 nan 8.150 nan 0.000 0.443 166 L N -0.743 120.245 121.223 -0.391 0.000 2.012 166 L HA -0.197 4.141 4.340 -0.002 0.000 0.210 166 L C 2.560 179.107 176.870 -0.538 0.000 1.073 166 L CA 1.246 55.609 54.840 -0.796 0.000 0.748 166 L CB -0.627 40.545 42.059 -1.478 0.000 0.891 166 L HN 0.360 nan 8.230 nan 0.000 0.431 167 L N -0.561 120.480 121.223 -0.303 0.000 2.191 167 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 167 L C 2.290 179.184 176.870 0.040 0.000 1.103 167 L CA 0.982 55.811 54.840 -0.018 0.000 0.769 167 L CB -0.303 41.765 42.059 0.014 0.000 0.908 167 L HN 0.295 nan 8.230 nan 0.000 0.438 168 L N -0.667 120.551 121.223 -0.009 0.000 2.554 168 L HA 0.096 4.435 4.340 -0.002 0.000 0.226 168 L C 1.311 178.192 176.870 0.018 0.000 1.137 168 L CA 0.619 55.475 54.840 0.026 0.000 0.863 168 L CB -0.235 41.836 42.059 0.019 0.000 0.985 168 L HN 0.490 nan 8.230 nan 0.000 0.451 169 G N -0.079 108.726 108.800 0.008 0.000 2.131 169 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.201 169 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.201 169 G C 0.310 175.204 174.900 -0.011 0.000 1.000 169 G CA -0.176 44.948 45.100 0.041 0.000 0.680 169 G HN 0.428 nan 8.290 nan 0.000 0.514 170 A N 0.460 123.230 122.820 -0.083 0.000 2.511 170 A HA 0.525 4.843 4.320 -0.002 0.000 0.242 170 A C 0.809 178.342 177.584 -0.085 0.000 1.069 170 A CA 0.825 52.797 52.037 -0.109 0.000 0.763 170 A CB 0.241 19.137 19.000 -0.174 0.000 1.001 170 A HN 0.972 nan 8.150 nan 0.000 0.498 171 D N 1.460 121.818 120.400 -0.070 0.000 2.506 171 D HA 0.277 4.916 4.640 -0.002 0.000 0.272 171 D C 0.622 176.862 176.300 -0.100 0.000 1.214 171 D CA -0.324 53.644 54.000 -0.053 0.000 1.067 171 D CB 0.082 40.865 40.800 -0.029 0.000 1.117 171 D HN 0.455 nan 8.370 nan 0.000 0.578 172 E N -0.531 119.621 120.200 -0.080 0.000 2.058 172 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 172 E C 1.710 178.228 176.600 -0.138 0.000 0.997 172 E CA 1.664 57.997 56.400 -0.111 0.000 0.801 172 E CB -0.146 29.516 29.700 -0.063 0.000 0.746 172 E HN 0.707 nan 8.360 nan 0.000 0.450 173 E N 0.561 120.703 120.200 -0.097 0.000 2.077 173 E HA -0.273 4.076 4.350 -0.002 0.000 0.193 173 E C 2.008 178.537 176.600 -0.118 0.000 0.989 173 E CA 1.257 57.603 56.400 -0.090 0.000 0.800 173 E CB 0.033 29.696 29.700 -0.061 0.000 0.746 173 E HN 0.308 nan 8.360 nan 0.000 0.452 174 Q N 0.035 119.759 119.800 -0.126 0.000 2.119 174 Q HA -0.150 4.189 4.340 -0.002 0.000 0.201 174 Q C 2.280 178.151 176.000 -0.215 0.000 0.972 174 Q CA 1.103 56.824 55.803 -0.136 0.000 0.847 174 Q CB -0.092 28.576 28.738 -0.118 0.000 0.903 174 Q HN 0.267 nan 8.270 nan 0.000 0.433 175 L N 0.951 121.986 121.223 -0.312 0.000 2.046 175 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 175 L C 2.082 178.504 176.870 -0.747 0.000 1.077 175 L CA 1.724 56.219 54.840 -0.576 0.000 0.747 175 L CB -0.233 41.437 42.059 -0.649 0.000 0.896 175 L HN 0.017 nan 8.230 nan 0.000 0.432 176 R N -0.485 119.730 120.500 -0.474 0.000 2.091 176 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 176 R C 2.171 178.414 176.300 -0.096 0.000 1.136 176 R CA 1.540 57.506 56.100 -0.223 0.000 0.959 176 R CB -0.672 29.578 30.300 -0.082 0.000 0.856 176 R HN 0.529 nan 8.270 nan 0.000 0.437 177 N N 0.630 119.270 118.700 -0.101 0.000 2.084 177 N HA -0.144 4.595 4.740 -0.002 0.000 0.190 177 N C 1.785 177.301 175.510 0.011 0.000 1.030 177 N CA 1.465 54.497 53.050 -0.029 0.000 0.849 177 N CB -0.139 38.332 38.487 -0.027 0.000 1.012 177 N HN 0.218 nan 8.380 nan 0.000 0.423 178 A N 1.089 123.878 122.820 -0.053 0.000 1.908 178 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 178 A C 1.908 179.594 177.584 0.169 0.000 1.181 178 A CA 1.042 53.085 52.037 0.010 0.000 0.627 178 A CB -0.871 18.080 19.000 -0.081 0.000 0.818 178 A HN 0.386 nan 8.150 nan 0.000 0.445 179 W N -0.210 121.141 121.300 0.084 0.000 2.363 179 W HA -0.047 4.612 4.660 -0.002 0.000 0.296 179 W C 2.512 179.074 176.519 0.071 0.000 1.212 179 W CA 0.648 58.076 57.345 0.139 0.000 1.260 179 W CB -1.504 27.932 29.460 -0.040 0.000 1.131 179 W HN 0.416 nan 8.180 nan 0.000 0.530 180 G N 0.448 109.365 108.800 0.194 0.000 2.418 180 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 180 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 180 G C 1.597 176.572 174.900 0.125 0.000 1.158 180 G CA 1.139 46.295 45.100 0.093 0.000 0.771 180 G HN 0.203 nan 8.290 nan 0.000 0.545 181 I N 1.419 122.075 120.570 0.145 0.000 2.179 181 I HA -0.165 4.004 4.170 -0.002 0.000 0.242 181 I C 3.280 179.461 176.117 0.107 0.000 1.088 181 I CA 1.026 62.412 61.300 0.143 0.000 1.357 181 I CB -0.224 37.869 38.000 0.154 0.000 1.051 181 I HN 0.233 nan 8.210 nan 0.000 0.409 182 A N 0.715 123.611 122.820 0.126 0.000 1.972 182 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 182 A C 2.506 180.053 177.584 -0.061 0.000 1.169 182 A CA 1.719 53.756 52.037 0.000 0.000 0.635 182 A CB -0.746 18.234 19.000 -0.034 0.000 0.810 182 A HN 0.441 nan 8.150 nan 0.000 0.446 183 A N -0.978 121.941 122.820 0.166 0.000 2.015 183 A HA 0.000 4.319 4.320 -0.002 0.000 0.219 183 A C 2.181 179.813 177.584 0.081 0.000 1.163 183 A CA 1.694 53.882 52.037 0.250 0.000 0.646 183 A CB -0.530 18.633 19.000 0.270 0.000 0.806 183 A HN 0.387 nan 8.150 nan 0.000 0.448 184 S N 0.141 115.873 115.700 0.053 0.000 2.603 184 S HA 0.058 4.526 4.470 -0.002 0.000 0.220 184 S C 0.745 175.357 174.600 0.020 0.000 0.967 184 S CA 0.005 58.224 58.200 0.032 0.000 0.920 184 S CB -0.223 63.004 63.200 0.045 0.000 0.773 184 S HN 0.632 nan 8.310 nan 0.000 0.529 185 N N 1.001 119.698 118.700 -0.006 0.000 2.365 185 N HA 0.091 4.830 4.740 -0.002 0.000 0.257 185 N C -0.735 174.746 175.510 -0.049 0.000 1.287 185 N CA 0.050 53.087 53.050 -0.021 0.000 0.882 185 N CB 1.181 39.651 38.487 -0.028 0.000 1.250 185 N HN 0.081 nan 8.380 nan 0.000 0.507 186 S N 1.085 116.765 115.700 -0.033 0.000 2.422 186 S HA 0.600 5.069 4.470 -0.002 0.000 0.298 186 S C -0.060 174.566 174.600 0.044 0.000 1.118 186 S CA -0.236 57.956 58.200 -0.014 0.000 1.083 186 S CB -0.098 63.150 63.200 0.080 0.000 0.971 186 S HN 0.332 nan 8.310 nan 0.000 0.478 187 C N 1.492 120.820 119.300 0.047 0.000 3.295 187 C HA 1.006 5.464 4.460 -0.002 0.000 0.341 187 C C 0.121 175.152 174.990 0.068 0.000 1.418 187 C CA -0.399 58.690 59.018 0.119 0.000 1.240 187 C CB 0.612 28.423 27.740 0.117 0.000 1.562 187 C HN 1.523 nan 8.230 nan 0.000 0.457 188 G N 0.472 109.324 108.800 0.086 0.000 3.101 188 G HA2 0.479 4.438 3.960 -0.002 0.000 0.672 188 G HA3 0.479 4.438 3.960 -0.002 0.000 0.672 188 G C -1.300 173.571 174.900 -0.047 0.000 1.331 188 G CA -0.226 44.691 45.100 -0.306 0.000 0.925 188 G HN 2.078 nan 8.290 nan 0.000 0.596 189 I N 0.296 120.820 120.570 -0.077 0.000 2.785 189 I HA 0.687 4.856 4.170 -0.002 0.000 0.302 189 I C 0.926 176.974 176.117 -0.115 0.000 1.069 189 I CA -1.700 59.525 61.300 -0.125 0.000 1.045 189 I CB 1.909 39.753 38.000 -0.259 0.000 1.236 189 I HN 0.396 nan 8.210 nan 0.000 0.429 190 I N 2.491 122.792 120.570 -0.449 0.000 2.493 190 I HA -0.117 4.052 4.170 -0.002 0.000 0.254 190 I C 2.310 177.994 176.117 -0.723 0.000 1.160 190 I CA 1.029 61.737 61.300 -0.985 0.000 1.445 190 I CB -0.295 36.980 38.000 -1.210 0.000 1.086 190 I HN 0.756 nan 8.210 nan 0.000 0.433 191 K N 0.927 121.078 120.400 -0.415 0.000 2.360 191 K HA -0.151 4.168 4.320 -0.002 0.000 0.201 191 K C 1.354 177.868 176.600 -0.144 0.000 1.046 191 K CA 0.937 57.058 56.287 -0.277 0.000 0.940 191 K CB 0.015 32.386 32.500 -0.215 0.000 0.748 191 K HN 0.293 nan 8.250 nan 0.000 0.465 192 N N 0.182 118.848 118.700 -0.055 0.000 2.398 192 N HA -0.025 4.713 4.740 -0.002 0.000 0.188 192 N C -0.521 175.018 175.510 0.048 0.000 1.122 192 N CA 0.277 53.345 53.050 0.031 0.000 0.866 192 N CB 0.143 38.694 38.487 0.106 0.000 0.970 192 N HN -0.028 nan 8.380 nan 0.000 0.462 193 F N 0.789 120.548 119.950 -0.320 0.000 2.563 193 F HA 0.242 4.767 4.527 -0.003 0.000 0.363 193 F C 1.899 177.455 175.800 -0.406 0.000 1.123 193 F CA 0.112 57.760 58.000 -0.587 0.000 1.307 193 F CB 0.067 38.553 39.000 -0.856 0.000 1.115 193 F HN 0.202 nan 8.300 nan 0.000 0.592 194 G N 1.269 109.855 108.800 -0.356 0.000 2.157 194 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.248 194 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.248 194 G C 0.187 175.014 174.900 -0.122 0.000 0.979 194 G CA 0.334 45.365 45.100 -0.115 0.000 0.650 194 G HN 1.052 nan 8.290 nan 0.000 0.529 198 K N 1.747 121.932 120.400 -0.359 0.000 2.009 198 K HA -0.013 4.305 4.320 -0.002 0.000 0.210 198 K C -1.598 174.878 176.600 -0.207 0.000 1.049 198 K CA 1.244 57.205 56.287 -0.543 0.000 0.929 198 K CB -0.672 31.583 32.500 -0.408 0.000 0.714 198 K HN 0.328 nan 8.250 nan 0.000 0.440 202 T N -0.868 113.773 114.554 0.144 0.000 2.942 202 T HA 0.013 4.362 4.350 -0.002 0.000 0.265 202 T C 2.118 176.803 174.700 -0.025 0.000 1.062 202 T CA 1.064 63.170 62.100 0.009 0.000 1.139 202 T CB -0.489 68.325 68.868 -0.090 0.000 0.883 202 T HN 0.371 nan 8.240 nan 0.000 0.468 203 G N 1.366 110.104 108.800 -0.104 0.000 2.421 203 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.216 203 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.216 203 G C 1.882 176.847 174.900 0.108 0.000 1.171 203 G CA 0.981 45.936 45.100 -0.242 0.000 0.775 203 G HN 0.541 nan 8.290 nan 0.000 0.543 204 S N 0.941 116.765 115.700 0.207 0.000 2.368 204 S HA 0.034 4.502 4.470 -0.002 0.000 0.224 204 S C 2.778 177.456 174.600 0.130 0.000 1.029 204 S CA 1.147 59.499 58.200 0.253 0.000 0.988 204 S CB -0.336 62.991 63.200 0.212 0.000 0.838 204 S HN 0.581 nan 8.310 nan 0.000 0.462 205 A N 1.561 124.433 122.820 0.085 0.000 1.898 205 A HA 0.137 4.456 4.320 -0.002 0.000 0.216 205 A C 2.339 179.947 177.584 0.040 0.000 1.181 205 A CA 1.655 53.714 52.037 0.036 0.000 0.620 205 A CB -1.049 17.961 19.000 0.018 0.000 0.819 205 A HN 0.501 nan 8.150 nan 0.000 0.442 206 A N -0.210 122.637 122.820 0.044 0.000 1.877 206 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 206 A C 2.266 179.895 177.584 0.075 0.000 1.186 206 A CA 1.799 53.860 52.037 0.040 0.000 0.620 206 A CB -0.522 18.478 19.000 -0.000 0.000 0.822 206 A HN 0.555 nan 8.150 nan 0.000 0.443 207 R N -0.385 120.189 120.500 0.124 0.000 2.073 207 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 207 R C 1.748 178.117 176.300 0.114 0.000 1.134 207 R CA 1.786 57.978 56.100 0.154 0.000 0.952 207 R CB -0.306 30.111 30.300 0.196 0.000 0.850 207 R HN 0.509 nan 8.270 nan 0.000 0.433 208 N N -0.157 118.586 118.700 0.071 0.000 2.244 208 N HA -0.093 4.646 4.740 -0.002 0.000 0.183 208 N C 1.628 177.164 175.510 0.043 0.000 1.016 208 N CA 1.412 54.480 53.050 0.029 0.000 0.866 208 N CB -0.547 37.940 38.487 -0.000 0.000 0.980 208 N HN 0.414 nan 8.380 nan 0.000 0.430 209 G N 0.760 109.591 108.800 0.052 0.000 2.404 209 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.215 209 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.215 209 G C 1.702 176.667 174.900 0.107 0.000 1.174 209 G CA 0.754 45.897 45.100 0.072 0.000 0.780 209 G HN 0.181 nan 8.290 nan 0.000 0.537 210 V N 0.788 120.774 119.914 0.120 0.000 2.295 210 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 210 V C 2.689 178.955 176.094 0.287 0.000 1.049 210 V CA 1.671 64.064 62.300 0.156 0.000 1.024 210 V CB -0.538 31.345 31.823 0.100 0.000 0.648 210 V HN 0.337 nan 8.190 nan 0.000 0.447 211 L N 0.215 121.606 121.223 0.280 0.000 2.046 211 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 211 L C 2.516 179.478 176.870 0.154 0.000 1.077 211 L CA 2.173 57.124 54.840 0.185 0.000 0.747 211 L CB -0.749 41.259 42.059 -0.085 0.000 0.896 211 L HN 0.291 nan 8.230 nan 0.000 0.432 212 S N -0.143 115.617 115.700 0.099 0.000 2.368 212 S HA -0.148 4.321 4.470 -0.002 0.000 0.225 212 S C 2.089 176.750 174.600 0.102 0.000 1.030 212 S CA 1.102 59.350 58.200 0.079 0.000 0.999 212 S CB -0.644 62.604 63.200 0.080 0.000 0.844 212 S HN 0.668 nan 8.310 nan 0.000 0.459 213 A N 0.528 123.423 122.820 0.125 0.000 1.873 213 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 213 A C 1.852 179.509 177.584 0.122 0.000 1.186 213 A CA 1.403 53.492 52.037 0.087 0.000 0.616 213 A CB -1.120 17.927 19.000 0.078 0.000 0.823 213 A HN 0.699 nan 8.150 nan 0.000 0.442 214 W N 0.712 122.035 121.300 0.038 0.000 2.355 214 W HA -0.177 4.481 4.660 -0.002 0.000 0.309 214 W C 1.810 178.334 176.519 0.008 0.000 1.206 214 W CA 1.997 59.377 57.345 0.058 0.000 1.284 214 W CB -0.313 29.276 29.460 0.215 0.000 1.145 214 W HN 0.260 nan 8.180 nan 0.000 0.502 215 L N 1.025 122.369 121.223 0.201 0.000 2.042 215 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 215 L C 2.180 179.005 176.870 -0.075 0.000 1.076 215 L CA 1.209 56.013 54.840 -0.059 0.000 0.749 215 L CB -1.655 40.274 42.059 -0.216 0.000 0.893 215 L HN 0.023 nan 8.230 nan 0.000 0.432 219 S N 0.267 115.932 115.700 -0.059 0.000 3.587 219 S HA -0.219 4.250 4.470 -0.002 0.000 0.337 219 S C -0.100 174.518 174.600 0.030 0.000 1.119 219 S CA 0.673 58.860 58.200 -0.021 0.000 0.976 219 S CB -1.729 61.449 63.200 -0.037 0.000 0.922 219 S HN 0.500 nan 8.310 nan 0.000 0.503 220 F N 3.209 123.108 119.950 -0.085 0.000 2.420 220 F HA 0.451 4.976 4.527 -0.002 0.000 0.352 220 F C 0.946 176.722 175.800 -0.041 0.000 1.108 220 F CA 0.137 58.106 58.000 -0.050 0.000 1.162 220 F CB 0.810 39.788 39.000 -0.037 0.000 1.118 220 F HN 0.177 nan 8.300 nan 0.000 0.510 221 T N 2.667 117.075 114.554 -0.244 0.000 2.875 221 T HA 0.809 5.158 4.350 -0.002 0.000 0.284 221 T C 0.050 174.718 174.700 -0.054 0.000 0.995 221 T CA -0.409 61.618 62.100 -0.120 0.000 1.060 221 T CB 1.458 70.232 68.868 -0.157 0.000 0.967 221 T HN 0.845 nan 8.240 nan 0.000 0.476 222 G N -0.527 108.285 108.800 0.020 0.000 2.733 222 G HA2 0.494 4.452 3.960 -0.002 0.000 0.288 222 G HA3 0.494 4.452 3.960 -0.002 0.000 0.288 222 G C -0.634 174.269 174.900 0.004 0.000 1.373 222 G CA -0.890 44.229 45.100 0.033 0.000 0.895 222 G HN 1.086 nan 8.290 nan 0.000 0.479 223 C N 0.042 119.342 119.300 0.001 0.000 2.590 223 C HA 0.206 4.664 4.460 -0.002 0.000 0.411 223 C C 1.634 176.615 174.990 -0.015 0.000 1.420 223 C CA 0.228 59.237 59.018 -0.014 0.000 1.643 223 C CB -0.625 27.101 27.740 -0.023 0.000 2.528 223 C HN 0.760 nan 8.230 nan 0.000 0.606 224 Q N 2.154 121.947 119.800 -0.012 0.000 2.360 224 Q HA 0.043 4.382 4.340 -0.002 0.000 0.202 224 Q C 1.220 177.227 176.000 0.012 0.000 0.915 224 Q CA 0.797 56.598 55.803 -0.003 0.000 0.943 224 Q CB 0.238 28.972 28.738 -0.006 0.000 1.064 224 Q HN 0.985 nan 8.270 nan 0.000 0.511 225 T N -3.872 110.679 114.554 -0.005 0.000 3.415 225 T HA 0.192 4.541 4.350 -0.002 0.000 0.282 225 T C 0.828 175.502 174.700 -0.043 0.000 1.007 225 T CA -0.317 61.790 62.100 0.012 0.000 0.958 225 T CB 0.443 69.332 68.868 0.034 0.000 1.171 225 T HN -0.055 nan 8.240 nan 0.000 0.500 226 V N 0.509 120.328 119.914 -0.159 0.000 2.759 226 V HA 0.069 4.187 4.120 -0.002 0.000 0.256 226 V C 1.297 177.256 176.094 -0.226 0.000 1.080 226 V CA 1.386 63.553 62.300 -0.222 0.000 1.101 226 V CB -0.856 30.811 31.823 -0.260 0.000 0.698 226 V HN 0.673 nan 8.190 nan 0.000 0.477 227 F N 0.168 120.081 119.950 -0.062 0.000 2.789 227 F HA 0.251 4.777 4.527 -0.001 0.000 0.300 227 F C 0.914 176.598 175.800 -0.194 0.000 1.132 227 F CA -0.715 57.184 58.000 -0.169 0.000 1.404 227 F CB -0.496 38.449 39.000 -0.092 0.000 1.114 227 F HN 0.272 nan 8.300 nan 0.000 0.584 228 D N 0.052 120.482 120.400 0.051 0.000 2.229 228 D HA 0.311 4.950 4.640 -0.002 0.000 0.249 228 D C -0.608 175.675 176.300 -0.028 0.000 1.027 228 D CA -0.122 53.880 54.000 0.003 0.000 0.923 228 D CB 0.675 41.517 40.800 0.069 0.000 1.174 228 D HN -0.073 nan 8.370 nan 0.000 0.443 229 D N -0.445 119.934 120.400 -0.036 0.000 10.753 229 D HA -0.178 4.461 4.640 -0.002 0.000 0.356 229 D C 0.466 176.736 176.300 -0.050 0.000 3.118 229 D CA 0.495 54.478 54.000 -0.028 0.000 2.600 229 D CB -0.449 40.345 40.800 -0.010 0.000 1.206 229 D HN 0.427 nan 8.370 nan 0.000 0.947 230 A N 0.437 123.234 122.820 -0.038 0.000 2.024 230 A HA -0.174 4.144 4.320 -0.002 0.000 0.220 230 A C 1.783 179.337 177.584 -0.050 0.000 1.164 230 A CA 2.235 54.247 52.037 -0.042 0.000 0.643 230 A CB -0.256 18.729 19.000 -0.026 0.000 0.806 230 A HN 0.508 nan 8.150 nan 0.000 0.451 231 E N -0.094 120.079 120.200 -0.045 0.000 2.435 231 E HA 0.175 4.523 4.350 -0.002 0.000 0.195 231 E C 1.226 177.783 176.600 -0.073 0.000 1.029 231 E CA 0.437 56.807 56.400 -0.049 0.000 0.865 231 E CB -0.188 29.491 29.700 -0.034 0.000 0.833 231 E HN 0.540 nan 8.360 nan 0.000 0.510 232 G N 0.224 108.976 108.800 -0.081 0.000 2.572 232 G HA2 0.152 4.111 3.960 -0.002 0.000 0.261 232 G HA3 0.152 4.111 3.960 -0.002 0.000 0.261 232 G C 0.707 175.515 174.900 -0.154 0.000 1.197 232 G CA -0.543 44.499 45.100 -0.097 0.000 0.870 232 G HN 0.122 nan 8.290 nan 0.000 0.548 233 I N 0.464 120.933 120.570 -0.169 0.000 2.394 233 I HA -0.091 4.077 4.170 -0.002 0.000 0.251 233 I C 2.475 178.357 176.117 -0.392 0.000 1.136 233 I CA 1.047 62.151 61.300 -0.327 0.000 1.425 233 I CB -0.117 37.765 38.000 -0.197 0.000 1.079 233 I HN 0.483 nan 8.210 nan 0.000 0.425 234 L N 0.261 121.354 121.223 -0.217 0.000 2.027 234 L HA -0.058 4.280 4.340 -0.002 0.000 0.206 234 L C 1.840 178.597 176.870 -0.188 0.000 1.074 234 L CA 0.685 55.389 54.840 -0.226 0.000 0.745 234 L CB -1.250 40.624 42.059 -0.309 0.000 0.898 234 L HN 0.264 nan 8.230 nan 0.000 0.433 238 G N 0.346 109.190 108.800 0.072 0.000 2.184 238 G HA2 0.065 4.024 3.960 -0.002 0.000 0.206 238 G HA3 0.065 4.024 3.960 -0.002 0.000 0.206 238 G C 0.467 175.359 174.900 -0.013 0.000 0.995 238 G CA 0.060 45.188 45.100 0.048 0.000 0.651 238 G HN 0.748 nan 8.290 nan 0.000 0.511 239 A N -0.046 122.736 122.820 -0.064 0.000 2.406 239 A HA 0.597 4.915 4.320 -0.002 0.000 0.243 239 A C 0.649 178.175 177.584 -0.097 0.000 1.082 239 A CA 0.356 52.326 52.037 -0.111 0.000 0.786 239 A CB 0.425 19.310 19.000 -0.192 0.000 1.029 239 A HN 0.357 nan 8.150 nan 0.000 0.495 240 Q N 1.278 121.017 119.800 -0.101 0.000 2.349 240 Q HA 0.327 4.666 4.340 -0.002 0.000 0.254 240 Q C -2.244 173.694 176.000 -0.102 0.000 0.980 240 Q CA -1.917 53.839 55.803 -0.078 0.000 0.924 240 Q CB 1.066 29.773 28.738 -0.053 0.000 1.209 240 Q HN 0.556 nan 8.270 nan 0.000 0.445 241 P HA 0.388 nan 4.420 nan 0.000 0.275 241 P C 0.179 177.457 177.300 -0.037 0.000 1.266 241 P CA 0.259 63.304 63.100 -0.091 0.000 0.793 241 P CB 0.674 32.333 31.700 -0.068 0.000 1.074 242 G N -0.018 108.780 108.800 -0.003 0.000 2.548 242 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.208 242 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.208 242 G C -2.002 172.987 174.900 0.148 0.000 1.308 242 G CA -0.082 45.056 45.100 0.065 0.000 0.924 242 G HN 0.391 nan 8.290 nan 0.000 0.540 243 P HA -0.046 nan 4.420 nan 0.000 0.218 243 P C 1.367 178.837 177.300 0.284 0.000 1.148 243 P CA 1.750 65.009 63.100 0.264 0.000 0.822 243 P CB -0.065 31.692 31.700 0.096 0.000 0.784 244 E N 0.151 120.431 120.200 0.133 0.000 2.171 244 E HA -0.139 4.209 4.350 -0.002 0.000 0.197 244 E C 2.249 178.885 176.600 0.060 0.000 0.997 244 E CA 0.672 57.121 56.400 0.082 0.000 0.810 244 E CB -0.881 28.831 29.700 0.021 0.000 0.738 244 E HN 0.367 nan 8.360 nan 0.000 0.467 245 L N -0.244 120.969 121.223 -0.017 0.000 2.129 245 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 245 L C 2.281 179.116 176.870 -0.057 0.000 1.087 245 L CA 1.138 55.829 54.840 -0.248 0.000 0.757 245 L CB -0.425 41.271 42.059 -0.605 0.000 0.896 245 L HN 0.091 nan 8.230 nan 0.000 0.434 246 F N 0.017 120.067 119.950 0.167 0.000 2.365 246 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 246 F C 2.242 178.130 175.800 0.147 0.000 1.090 246 F CA 0.736 58.882 58.000 0.242 0.000 1.408 246 F CB -0.508 38.587 39.000 0.158 0.000 1.060 246 F HN 0.186 nan 8.300 nan 0.000 0.534 247 N N 0.694 119.536 118.700 0.237 0.000 2.149 247 N HA -0.108 4.631 4.740 -0.002 0.000 0.188 247 N C 1.189 176.764 175.510 0.108 0.000 1.019 247 N CA 0.948 54.079 53.050 0.136 0.000 0.857 247 N CB -0.671 37.862 38.487 0.076 0.000 0.997 247 N HN 0.214 nan 8.380 nan 0.000 0.426 251 K N 1.196 121.636 120.400 0.067 0.000 3.010 251 K HA 0.294 4.613 4.320 -0.002 0.000 0.211 251 K C -0.900 175.703 176.600 0.005 0.000 1.146 251 K CA -0.485 55.815 56.287 0.021 0.000 1.070 251 K CB 0.495 32.988 32.500 -0.012 0.000 0.908 251 K HN 0.049 nan 8.250 nan 0.000 0.463 252 F N 1.913 121.808 119.950 -0.093 0.000 2.593 252 F HA 0.024 4.551 4.527 -0.001 0.000 0.393 252 F C 1.330 176.926 175.800 -0.339 0.000 1.037 252 F CA 1.516 59.441 58.000 -0.126 0.000 1.195 252 F CB 0.211 39.176 39.000 -0.058 0.000 1.034 252 F HN 0.637 nan 8.300 nan 0.000 0.552 253 G N 3.595 111.857 108.800 -0.897 0.000 2.168 253 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.263 253 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.263 253 G C 0.272 174.529 174.900 -1.071 0.000 0.977 253 G CA 0.537 44.606 45.100 -1.719 0.000 0.659 253 G HN 1.526 nan 8.290 nan 0.000 0.533 254 T N -1.041 113.208 114.554 -0.508 0.000 3.296 254 T HA 0.631 4.980 4.350 -0.002 0.000 0.333 254 T C -2.128 172.474 174.700 -0.163 0.000 1.280 254 T CA -0.648 61.278 62.100 -0.289 0.000 1.558 254 T CB 2.812 71.575 68.868 -0.173 0.000 0.929 254 T HN 0.284 nan 8.240 nan 0.000 0.596 255 P HA 0.400 nan 4.420 nan 0.000 0.281 255 P C -0.396 176.796 177.300 -0.181 0.000 1.264 255 P CA -0.762 62.244 63.100 -0.155 0.000 0.824 255 P CB 0.953 32.639 31.700 -0.023 0.000 1.092 256 W N 0.265 121.538 121.300 -0.044 0.000 2.295 256 W HA 0.229 4.887 4.660 -0.003 0.000 0.335 256 W C 1.657 178.159 176.519 -0.028 0.000 1.351 256 W CA -0.229 57.068 57.345 -0.079 0.000 1.273 256 W CB -0.104 29.309 29.460 -0.078 0.000 1.214 256 W HN 0.453 nan 8.180 nan 0.000 0.563 257 A N 3.863 126.832 122.820 0.247 0.000 2.070 257 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 257 A C 1.770 179.529 177.584 0.292 0.000 1.159 257 A CA 1.068 53.266 52.037 0.267 0.000 0.656 257 A CB -0.526 18.683 19.000 0.347 0.000 0.800 257 A HN 0.815 nan 8.150 nan 0.000 0.453 258 I N -0.960 119.703 120.570 0.156 0.000 2.830 258 I HA -0.131 4.038 4.170 -0.002 0.000 0.263 258 I C 1.729 177.875 176.117 0.048 0.000 1.230 258 I CA 0.891 62.184 61.300 -0.012 0.000 1.480 258 I CB 0.007 37.891 38.000 -0.194 0.000 1.095 258 I HN 0.351 nan 8.210 nan 0.000 0.455 259 I N 0.359 121.004 120.570 0.125 0.000 2.729 259 I HA 0.142 4.310 4.170 -0.002 0.000 0.256 259 I C 0.891 177.088 176.117 0.134 0.000 1.115 259 I CA 0.207 61.576 61.300 0.114 0.000 1.446 259 I CB 0.050 38.127 38.000 0.129 0.000 1.176 259 I HN 0.084 nan 8.210 nan 0.000 0.446 260 A N 1.559 124.470 122.820 0.151 0.000 2.357 260 A HA 0.514 4.832 4.320 -0.002 0.000 0.295 260 A C -2.094 175.582 177.584 0.155 0.000 1.121 260 A CA -1.079 51.041 52.037 0.139 0.000 0.742 260 A CB 0.459 19.513 19.000 0.089 0.000 1.181 260 A HN -0.007 nan 8.150 nan 0.000 0.454 261 P HA 0.170 nan 4.420 nan 0.000 0.241 261 P C 0.865 178.381 177.300 0.361 0.000 1.191 261 P CA 1.297 64.540 63.100 0.239 0.000 0.771 261 P CB 0.128 31.949 31.700 0.201 0.000 0.929 262 G N 0.541 109.565 108.800 0.373 0.000 2.828 262 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.463 262 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.463 262 G C -0.840 174.327 174.900 0.444 0.000 1.394 262 G CA -0.730 44.563 45.100 0.322 0.000 0.862 262 G HN 0.232 nan 8.290 nan 0.000 0.540 263 L N 0.012 121.387 121.223 0.254 0.000 2.349 263 L HA 0.406 4.745 4.340 -0.002 0.000 0.275 263 L C -0.148 177.004 176.870 0.470 0.000 1.115 263 L CA -0.768 54.230 54.840 0.264 0.000 0.820 263 L CB 0.730 42.843 42.059 0.090 0.000 1.135 263 L HN 0.454 nan 8.230 nan 0.000 0.445 264 Y N 2.762 123.188 120.300 0.210 0.000 2.404 264 Y HA 0.275 4.824 4.550 -0.002 0.000 0.344 264 Y C 0.203 176.305 175.900 0.338 0.000 0.970 264 Y CA -1.126 57.119 58.100 0.242 0.000 1.180 264 Y CB 0.565 39.114 38.460 0.148 0.000 1.138 264 Y HN 0.402 nan 8.280 nan 0.000 0.510 265 K N 3.825 124.437 120.400 0.354 0.000 2.234 265 K HA 0.286 4.604 4.320 -0.002 0.000 0.282 265 K C -0.212 176.537 176.600 0.250 0.000 1.039 265 K CA -0.659 55.780 56.287 0.253 0.000 0.928 265 K CB 1.136 33.708 32.500 0.119 0.000 1.039 265 K HN 0.465 nan 8.250 nan 0.000 0.470 266 K N 1.166 121.688 120.400 0.204 0.000 2.276 266 K HA 0.099 4.418 4.320 -0.002 0.000 0.283 266 K C 0.476 177.102 176.600 0.044 0.000 1.044 266 K CA -0.186 56.205 56.287 0.174 0.000 0.944 266 K CB 1.236 33.936 32.500 0.334 0.000 1.012 266 K HN 0.480 nan 8.250 nan 0.000 0.472 267 S N 2.089 117.652 115.700 -0.228 0.000 2.496 267 S HA 0.057 4.526 4.470 -0.002 0.000 0.224 267 S C -0.294 173.885 174.600 -0.702 0.000 0.996 267 S CA 0.360 58.147 58.200 -0.688 0.000 0.927 267 S CB 0.185 62.484 63.200 -1.503 0.000 0.774 267 S HN 0.504 nan 8.310 nan 0.000 0.524 268 W N 1.300 122.630 121.300 0.050 0.000 3.032 268 W HA 0.345 5.001 4.660 -0.007 0.000 0.335 268 W C -3.072 173.318 176.519 -0.215 0.000 1.154 268 W CA -2.487 54.765 57.345 -0.155 0.000 1.204 268 W CB 0.869 30.152 29.460 -0.295 0.000 1.416 268 W HN -0.201 nan 8.180 nan 0.000 0.521 269 P HA 0.076 nan 4.420 nan 0.000 0.225 269 P C -0.201 176.921 177.300 -0.296 0.000 1.830 269 P CA 0.455 63.235 63.100 -0.533 0.000 1.051 269 P CB 0.341 31.537 31.700 -0.839 0.000 1.929 273 A N 0.395 123.343 122.820 0.214 0.000 2.178 273 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 273 A C 1.608 179.375 177.584 0.305 0.000 1.157 273 A CA 1.791 53.991 52.037 0.272 0.000 0.689 273 A CB -0.405 18.745 19.000 0.250 0.000 0.787 273 A HN 0.515 nan 8.150 nan 0.000 0.465 274 N N -0.868 117.980 118.700 0.247 0.000 2.463 274 N HA -0.039 4.699 4.740 -0.002 0.000 0.181 274 N C 1.166 176.841 175.510 0.275 0.000 1.078 274 N CA 0.679 53.877 53.050 0.248 0.000 0.902 274 N CB -0.305 38.312 38.487 0.216 0.000 0.970 274 N HN 0.749 nan 8.380 nan 0.000 0.451 275 H N 0.804 119.975 119.070 0.167 0.000 2.384 275 H HA 0.120 4.673 4.556 -0.004 0.000 0.300 275 H C 1.596 177.060 175.328 0.227 0.000 1.057 275 H CA 0.554 56.750 56.048 0.246 0.000 1.370 275 H CB 0.527 30.550 29.762 0.435 0.000 1.417 275 H HN 0.087 nan 8.280 nan 0.000 0.527 276 K N 0.330 120.933 120.400 0.338 0.000 2.057 276 K HA -0.090 4.228 4.320 -0.002 0.000 0.207 276 K C -0.791 175.841 176.600 0.054 0.000 1.049 276 K CA 1.181 57.585 56.287 0.196 0.000 0.931 276 K CB -0.781 31.806 32.500 0.145 0.000 0.714 276 K HN 0.224 nan 8.250 nan 0.000 0.440 277 P HA -0.179 nan 4.420 nan 0.000 0.215 277 P C 1.280 178.454 177.300 -0.212 0.000 1.157 277 P CA 1.240 64.264 63.100 -0.127 0.000 0.874 277 P CB 0.062 31.677 31.700 -0.142 0.000 0.790 278 L N -1.194 119.844 121.223 -0.309 0.000 2.027 278 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 278 L C 2.510 179.136 176.870 -0.406 0.000 1.074 278 L CA 1.604 56.053 54.840 -0.652 0.000 0.745 278 L CB -1.197 40.181 42.059 -1.135 0.000 0.898 278 L HN -0.058 nan 8.230 nan 0.000 0.433 279 A N 0.225 123.022 122.820 -0.039 0.000 1.908 279 A HA -0.189 4.129 4.320 -0.002 0.000 0.218 279 A C 2.368 180.034 177.584 0.136 0.000 1.181 279 A CA 1.974 54.166 52.037 0.258 0.000 0.627 279 A CB -1.344 17.863 19.000 0.346 0.000 0.818 279 A HN 0.473 nan 8.150 nan 0.000 0.445 280 G N -0.455 108.366 108.800 0.035 0.000 2.402 280 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.216 280 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.216 280 G C 1.486 176.373 174.900 -0.020 0.000 1.162 280 G CA 1.155 46.267 45.100 0.021 0.000 0.777 280 G HN 0.499 nan 8.290 nan 0.000 0.539 281 L N -0.244 120.890 121.223 -0.147 0.000 2.017 281 L HA 0.121 4.460 4.340 -0.002 0.000 0.208 281 L C 2.486 179.284 176.870 -0.121 0.000 1.073 281 L CA 1.578 56.292 54.840 -0.210 0.000 0.745 281 L CB -0.685 41.127 42.059 -0.413 0.000 0.894 281 L HN 0.165 nan 8.230 nan 0.000 0.432 282 F N 0.034 119.977 119.950 -0.012 0.000 2.216 282 F HA -0.077 4.448 4.527 -0.005 0.000 0.300 282 F C 2.524 178.357 175.800 0.055 0.000 1.085 282 F CA 0.940 58.955 58.000 0.025 0.000 1.326 282 F CB -1.494 37.543 39.000 0.061 0.000 1.027 282 F HN 0.208 nan 8.300 nan 0.000 0.497 283 A N 0.335 123.297 122.820 0.237 0.000 1.898 283 A HA -0.042 4.276 4.320 -0.002 0.000 0.216 283 A C 1.566 179.245 177.584 0.159 0.000 1.181 283 A CA 0.642 52.783 52.037 0.174 0.000 0.620 283 A CB -0.961 18.126 19.000 0.146 0.000 0.819 283 A HN 0.201 nan 8.150 nan 0.000 0.442 287 E N -0.083 120.162 120.200 0.075 0.000 2.152 287 E HA -0.052 4.297 4.350 -0.002 0.000 0.192 287 E C 0.910 177.419 176.600 -0.151 0.000 0.983 287 E CA 1.025 57.406 56.400 -0.033 0.000 0.818 287 E CB 0.003 29.680 29.700 -0.038 0.000 0.758 287 E HN 0.378 nan 8.360 nan 0.000 0.467 288 H N -1.113 117.975 119.070 0.031 0.000 2.586 288 H HA 0.175 4.726 4.556 -0.008 0.000 0.273 288 H C 0.824 176.166 175.328 0.024 0.000 0.997 288 H CA 0.589 56.651 56.048 0.024 0.000 1.177 288 H CB 1.200 30.974 29.762 0.021 0.000 1.471 288 H HN 0.256 nan 8.280 nan 0.000 0.538 289 G N 1.760 110.625 108.800 0.107 0.000 2.272 289 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.280 289 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.280 289 G C -0.145 174.802 174.900 0.078 0.000 1.067 289 G CA 0.070 45.214 45.100 0.074 0.000 0.902 289 G HN 0.232 nan 8.290 nan 0.000 0.500 290 L N 0.525 121.802 121.223 0.091 0.000 2.325 290 L HA 0.786 5.125 4.340 -0.002 0.000 0.278 290 L C 1.025 177.931 176.870 0.059 0.000 1.023 290 L CA -0.429 54.452 54.840 0.069 0.000 0.811 290 L CB 2.014 44.112 42.059 0.065 0.000 1.249 290 L HN 0.400 nan 8.230 nan 0.000 0.431 291 T N -1.772 112.808 114.554 0.044 0.000 2.937 291 T HA 0.368 4.716 4.350 -0.002 0.000 0.283 291 T C 1.195 175.910 174.700 0.026 0.000 1.012 291 T CA -0.076 62.047 62.100 0.038 0.000 0.997 291 T CB 1.588 70.474 68.868 0.030 0.000 1.136 291 T HN 0.632 nan 8.240 nan 0.000 0.551 292 G N 0.171 108.982 108.800 0.018 0.000 2.450 292 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.220 292 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.220 292 G C 1.395 176.296 174.900 0.002 0.000 1.130 292 G CA 1.080 46.181 45.100 0.001 0.000 0.760 292 G HN 0.958 nan 8.290 nan 0.000 0.557 293 Q N -0.105 119.699 119.800 0.007 0.000 2.369 293 Q HA 0.001 4.340 4.340 -0.002 0.000 0.206 293 Q C 1.003 177.011 176.000 0.013 0.000 0.963 293 Q CA 1.200 57.007 55.803 0.008 0.000 0.894 293 Q CB -0.013 28.730 28.738 0.007 0.000 0.965 293 Q HN 0.258 nan 8.270 nan 0.000 0.475 294 D N 0.760 121.170 120.400 0.016 0.000 2.349 294 D HA 0.158 4.797 4.640 -0.002 0.000 0.224 294 D C 0.100 176.414 176.300 0.022 0.000 1.029 294 D CA 0.456 54.468 54.000 0.021 0.000 0.879 294 D CB 0.447 41.262 40.800 0.025 0.000 0.906 294 D HN 0.337 nan 8.370 nan 0.000 0.528 295 I N 0.980 121.562 120.570 0.019 0.000 2.389 295 I HA 0.015 4.184 4.170 -0.002 0.000 0.288 295 I C 1.224 177.359 176.117 0.030 0.000 0.999 295 I CA -0.293 61.023 61.300 0.027 0.000 1.129 295 I CB 2.050 40.054 38.000 0.007 0.000 1.288 295 I HN -0.226 nan 8.210 nan 0.000 0.444 296 S N 3.888 119.625 115.700 0.062 0.000 2.486 296 S HA 0.113 4.582 4.470 -0.002 0.000 0.220 296 S C 0.303 174.948 174.600 0.075 0.000 1.011 296 S CA 0.387 58.622 58.200 0.058 0.000 0.921 296 S CB 0.009 63.245 63.200 0.061 0.000 0.785 296 S HN 0.757 nan 8.310 nan 0.000 0.517 297 H N -1.148 117.881 119.070 -0.069 0.000 3.094 297 H HA 0.591 5.145 4.556 -0.003 0.000 0.335 297 H C -2.138 173.160 175.328 -0.049 0.000 1.254 297 H CA -0.504 55.442 56.048 -0.171 0.000 1.240 297 H CB 1.856 31.310 29.762 -0.513 0.000 1.936 297 H HN 0.049 nan 8.280 nan 0.000 0.536 298 V N 3.748 123.452 119.914 -0.350 0.000 2.569 298 V HA 0.297 4.416 4.120 -0.002 0.000 0.301 298 V C -0.909 175.147 176.094 -0.064 0.000 1.044 298 V CA -0.895 61.355 62.300 -0.084 0.000 0.874 298 V CB 1.745 33.501 31.823 -0.113 0.000 1.002 298 V HN 0.732 nan 8.190 nan 0.000 0.424 299 D N 3.424 123.938 120.400 0.191 0.000 2.198 299 D HA 0.552 5.191 4.640 -0.002 0.000 0.245 299 D C -0.593 175.878 176.300 0.285 0.000 1.079 299 D CA -0.105 54.078 54.000 0.305 0.000 0.854 299 D CB 2.561 43.590 40.800 0.381 0.000 1.148 299 D HN 0.268 nan 8.370 nan 0.000 0.456 300 V N 1.548 121.557 119.914 0.158 0.000 2.444 300 V HA 0.581 4.700 4.120 -0.002 0.000 0.294 300 V C 0.728 176.314 176.094 -0.847 0.000 1.022 300 V CA -0.881 61.273 62.300 -0.244 0.000 0.850 300 V CB 1.855 33.521 31.823 -0.262 0.000 0.992 300 V HN 0.593 nan 8.190 nan 0.000 0.426 301 G N 3.036 111.007 108.800 -1.381 0.000 2.425 301 G HA2 0.715 4.674 3.960 -0.002 0.000 0.302 301 G HA3 0.715 4.674 3.960 -0.002 0.000 0.302 301 G C -1.343 172.744 174.900 -1.355 0.000 1.159 301 G CA -0.265 43.712 45.100 -1.871 0.000 0.865 301 G HN 0.417 nan 8.290 nan 0.000 0.515 302 F N 0.001 119.655 119.950 -0.493 0.000 2.557 302 F HA 0.385 4.914 4.527 0.004 0.000 0.316 302 F C 0.311 175.968 175.800 -0.239 0.000 1.141 302 F CA -0.700 57.129 58.000 -0.285 0.000 0.922 302 F CB 1.839 40.732 39.000 -0.179 0.000 1.194 302 F HN 0.201 nan 8.300 nan 0.000 0.443 303 L N 3.666 124.817 121.223 -0.121 0.000 2.476 303 L HA 0.295 4.634 4.340 -0.002 0.000 0.264 303 L C -2.090 174.815 176.870 0.059 0.000 1.224 303 L CA -1.709 53.051 54.840 -0.133 0.000 0.821 303 L CB 0.264 42.054 42.059 -0.448 0.000 1.101 303 L HN 0.329 nan 8.230 nan 0.000 0.488 304 P HA 0.038 nan 4.420 nan 0.000 0.265 304 P C 0.566 177.946 177.300 0.133 0.000 1.193 304 P CA 0.922 64.095 63.100 0.122 0.000 0.765 304 P CB 0.649 32.426 31.700 0.128 0.000 0.823 305 G N 1.307 110.154 108.800 0.077 0.000 2.225 305 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.254 305 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.254 305 G C 0.853 175.784 174.900 0.052 0.000 0.988 305 G CA 0.273 45.409 45.100 0.060 0.000 0.625 305 G HN 0.412 nan 8.290 nan 0.000 0.527 306 V N 0.456 120.415 119.914 0.074 0.000 2.599 306 V HA 0.145 4.264 4.120 -0.002 0.000 0.245 306 V C 2.222 178.328 176.094 0.020 0.000 1.046 306 V CA 2.176 64.528 62.300 0.087 0.000 1.065 306 V CB 0.224 32.145 31.823 0.164 0.000 0.703 306 V HN 0.499 nan 8.190 nan 0.000 0.464 307 E N 0.613 120.745 120.200 -0.113 0.000 2.347 307 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 307 E C 2.136 178.624 176.600 -0.187 0.000 1.008 307 E CA 0.598 56.757 56.400 -0.401 0.000 0.852 307 E CB 0.038 29.388 29.700 -0.584 0.000 0.783 307 E HN 0.539 nan 8.360 nan 0.000 0.505 308 K N 0.763 121.133 120.400 -0.051 0.000 2.049 308 K HA -0.176 4.142 4.320 -0.002 0.000 0.219 308 K C -0.796 175.795 176.600 -0.015 0.000 1.056 308 K CA 2.152 58.430 56.287 -0.015 0.000 0.946 308 K CB -0.631 31.927 32.500 0.095 0.000 0.723 308 K HN 0.220 nan 8.250 nan 0.000 0.453 309 P HA -0.064 nan 4.420 nan 0.000 0.233 309 P C 0.017 177.486 177.300 0.282 0.000 1.167 309 P CA 0.789 64.043 63.100 0.256 0.000 0.770 309 P CB -0.004 32.082 31.700 0.645 0.000 0.837 310 L N 0.902 122.194 121.223 0.116 0.000 2.423 310 L HA 0.183 4.522 4.340 -0.002 0.000 0.249 310 L C 1.704 178.553 176.870 -0.036 0.000 1.276 310 L CA -0.350 54.550 54.840 0.100 0.000 1.199 310 L CB -0.367 41.657 42.059 -0.058 0.000 1.407 310 L HN -0.130 nan 8.230 nan 0.000 0.410 311 L N 0.524 121.679 121.223 -0.113 0.000 2.376 311 L HA -0.019 4.320 4.340 -0.002 0.000 0.219 311 L C 0.276 176.745 176.870 -0.667 0.000 1.133 311 L CA 0.825 55.354 54.840 -0.518 0.000 0.816 311 L CB -0.401 41.124 42.059 -0.890 0.000 0.933 311 L HN 0.387 nan 8.230 nan 0.000 0.449 315 P HA 0.257 nan 4.420 nan 0.000 0.271 315 P C 0.304 177.602 177.300 -0.004 0.000 1.216 315 P CA -0.337 62.784 63.100 0.034 0.000 0.776 315 P CB 1.145 32.867 31.700 0.038 0.000 0.881 316 R N 0.261 120.730 120.500 -0.051 0.000 2.404 316 R HA 0.164 4.503 4.340 -0.002 0.000 0.237 316 R C 0.936 177.203 176.300 -0.055 0.000 0.907 316 R CA 0.384 56.462 56.100 -0.038 0.000 1.063 316 R CB -0.086 30.197 30.300 -0.029 0.000 1.134 316 R HN 0.649 nan 8.270 nan 0.000 0.529 317 T N -3.825 110.676 114.554 -0.089 0.000 2.907 317 T HA 0.290 4.639 4.350 -0.002 0.000 0.290 317 T C 1.082 175.748 174.700 -0.056 0.000 1.066 317 T CA -0.487 61.567 62.100 -0.078 0.000 1.012 317 T CB 2.143 70.948 68.868 -0.105 0.000 1.184 317 T HN -0.192 nan 8.240 nan 0.000 0.522 318 T N 1.020 115.555 114.554 -0.030 0.000 2.720 318 T HA -0.085 4.264 4.350 -0.002 0.000 0.268 318 T C 1.622 176.292 174.700 -0.050 0.000 1.037 318 T CA 2.080 64.181 62.100 0.002 0.000 1.144 318 T CB -0.436 68.437 68.868 0.009 0.000 0.864 318 T HN 0.774 nan 8.240 nan 0.000 0.444 319 E N 1.120 121.278 120.200 -0.070 0.000 2.077 319 E HA -0.085 4.263 4.350 -0.002 0.000 0.193 319 E C 2.273 178.857 176.600 -0.026 0.000 0.989 319 E CA 1.002 57.369 56.400 -0.056 0.000 0.800 319 E CB -0.166 29.496 29.700 -0.063 0.000 0.746 319 E HN 0.569 nan 8.360 nan 0.000 0.452 320 E N 0.291 120.379 120.200 -0.188 0.000 2.110 320 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 320 E C 2.021 178.587 176.600 -0.057 0.000 0.988 320 E CA 0.858 57.023 56.400 -0.391 0.000 0.804 320 E CB -0.149 29.094 29.700 -0.761 0.000 0.745 320 E HN 0.280 nan 8.360 nan 0.000 0.458 321 A N 1.582 124.376 122.820 -0.043 0.000 2.019 321 A HA -0.195 4.123 4.320 -0.002 0.000 0.219 321 A C 1.839 179.343 177.584 -0.134 0.000 1.164 321 A CA 1.195 53.257 52.037 0.042 0.000 0.644 321 A CB -0.243 18.879 19.000 0.203 0.000 0.805 321 A HN 0.056 nan 8.150 nan 0.000 0.449 322 K N -1.482 118.663 120.400 -0.424 0.000 2.362 322 K HA -0.031 4.287 4.320 -0.002 0.000 0.200 322 K C -0.285 175.792 176.600 -0.870 0.000 1.046 322 K CA 0.805 56.572 56.287 -0.866 0.000 0.952 322 K CB -0.126 31.784 32.500 -0.983 0.000 0.753 322 K HN 0.562 nan 8.250 nan 0.000 0.466 323 F N 0.111 120.054 119.950 -0.012 0.000 2.923 323 F HA 0.201 4.727 4.527 -0.002 0.000 0.314 323 F C 0.100 175.996 175.800 0.161 0.000 1.196 323 F CA -0.579 57.496 58.000 0.124 0.000 1.320 323 F CB 1.017 40.178 39.000 0.268 0.000 0.953 323 F HN -0.276 nan 8.300 nan 0.000 0.505 324 S N 0.553 116.346 115.700 0.155 0.000 2.779 324 S HA 0.314 4.782 4.470 -0.002 0.000 0.293 324 S C 0.690 175.357 174.600 0.112 0.000 1.150 324 S CA -0.522 57.772 58.200 0.156 0.000 1.057 324 S CB 0.598 63.900 63.200 0.170 0.000 1.021 324 S HN 0.298 nan 8.310 nan 0.000 0.485 325 I N 5.048 125.685 120.570 0.110 0.000 2.361 325 I HA -0.027 4.141 4.170 -0.002 0.000 0.251 325 I C 1.742 177.901 176.117 0.070 0.000 1.133 325 I CA 1.829 63.202 61.300 0.121 0.000 1.413 325 I CB -0.047 38.096 38.000 0.238 0.000 1.073 325 I HN 0.738 nan 8.210 nan 0.000 0.424 326 E N 0.780 121.020 120.200 0.067 0.000 2.051 326 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 326 E C 2.290 178.905 176.600 0.025 0.000 0.991 326 E CA 1.544 57.964 56.400 0.033 0.000 0.799 326 E CB -0.663 29.062 29.700 0.041 0.000 0.748 326 E HN 0.577 nan 8.360 nan 0.000 0.449 327 A N 1.097 123.958 122.820 0.069 0.000 1.902 327 A HA -0.201 4.117 4.320 -0.002 0.000 0.217 327 A C 1.950 179.571 177.584 0.061 0.000 1.181 327 A CA 1.552 53.639 52.037 0.084 0.000 0.623 327 A CB -0.516 18.591 19.000 0.179 0.000 0.818 327 A HN 0.178 nan 8.150 nan 0.000 0.443 328 N N -0.054 118.705 118.700 0.098 0.000 2.080 328 N HA -0.102 4.636 4.740 -0.002 0.000 0.189 328 N C 1.672 177.110 175.510 -0.121 0.000 1.036 328 N CA 1.584 54.656 53.050 0.036 0.000 0.846 328 N CB -0.227 38.295 38.487 0.058 0.000 1.015 328 N HN 0.317 nan 8.380 nan 0.000 0.423 329 I N 1.237 121.734 120.570 -0.121 0.000 2.315 329 I HA -0.120 4.049 4.170 -0.002 0.000 0.248 329 I C 2.550 178.573 176.117 -0.156 0.000 1.117 329 I CA 0.902 62.091 61.300 -0.185 0.000 1.404 329 I CB -1.721 36.187 38.000 -0.154 0.000 1.071 329 I HN 0.113 nan 8.210 nan 0.000 0.419 330 G N 0.918 109.655 108.800 -0.105 0.000 2.446 330 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 330 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 330 G C 1.867 176.705 174.900 -0.104 0.000 1.168 330 G CA 1.109 46.154 45.100 -0.090 0.000 0.771 330 G HN 0.488 nan 8.290 nan 0.000 0.551 331 A N 1.087 123.827 122.820 -0.134 0.000 1.902 331 A HA 0.293 4.612 4.320 -0.002 0.000 0.217 331 A C 2.832 180.349 177.584 -0.112 0.000 1.181 331 A CA 2.219 54.158 52.037 -0.162 0.000 0.623 331 A CB -0.794 18.036 19.000 -0.284 0.000 0.818 331 A HN 0.827 nan 8.150 nan 0.000 0.443 332 A N -0.175 122.570 122.820 -0.126 0.000 1.908 332 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 332 A C 2.193 179.755 177.584 -0.036 0.000 1.181 332 A CA 1.597 53.588 52.037 -0.077 0.000 0.627 332 A CB -0.615 18.124 19.000 -0.436 0.000 0.818 332 A HN 0.477 nan 8.150 nan 0.000 0.445 333 L N -1.382 119.785 121.223 -0.093 0.000 2.027 333 L HA -0.145 4.194 4.340 -0.002 0.000 0.206 333 L C 2.574 179.427 176.870 -0.028 0.000 1.074 333 L CA 1.163 55.968 54.840 -0.058 0.000 0.745 333 L CB -0.507 41.507 42.059 -0.075 0.000 0.898 333 L HN 0.450 nan 8.230 nan 0.000 0.433 334 L N -0.357 120.841 121.223 -0.042 0.000 2.027 334 L HA -0.182 4.157 4.340 -0.002 0.000 0.206 334 L C 1.768 178.621 176.870 -0.029 0.000 1.074 334 L CA 1.989 56.807 54.840 -0.036 0.000 0.745 334 L CB -0.470 41.559 42.059 -0.049 0.000 0.898 334 L HN 0.224 nan 8.230 nan 0.000 0.433 335 D N -1.288 119.092 120.400 -0.034 0.000 2.389 335 D HA 0.203 4.842 4.640 -0.002 0.000 0.206 335 D C 1.568 177.870 176.300 0.004 0.000 1.055 335 D CA 0.900 54.879 54.000 -0.036 0.000 0.856 335 D CB 0.492 41.241 40.800 -0.085 0.000 0.957 335 D HN 0.451 nan 8.370 nan 0.000 0.509 336 G N 1.920 110.759 108.800 0.065 0.000 2.148 336 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 336 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 336 G C 0.107 175.084 174.900 0.129 0.000 0.981 336 G CA 0.820 46.000 45.100 0.132 0.000 0.670 336 G HN 0.514 nan 8.290 nan 0.000 0.528 337 E N -2.226 118.054 120.200 0.133 0.000 2.409 337 E HA 0.637 4.986 4.350 -0.002 0.000 0.280 337 E C -1.459 175.210 176.600 0.115 0.000 1.079 337 E CA -1.183 55.236 56.400 0.031 0.000 0.840 337 E CB 1.644 31.301 29.700 -0.072 0.000 1.309 337 E HN 0.469 nan 8.360 nan 0.000 0.447 338 V N 1.550 121.559 119.914 0.158 0.000 2.531 338 V HA 0.647 4.766 4.120 -0.002 0.000 0.301 338 V C -0.440 175.737 176.094 0.139 0.000 1.034 338 V CA -0.033 62.297 62.300 0.050 0.000 0.865 338 V CB 1.332 33.130 31.823 -0.042 0.000 0.995 338 V HN 0.850 nan 8.190 nan 0.000 0.424 339 S N 4.218 119.895 115.700 -0.038 0.000 2.732 339 S HA 0.634 5.103 4.470 -0.002 0.000 0.293 339 S C 0.744 175.307 174.600 -0.061 0.000 1.159 339 S CA -0.848 57.335 58.200 -0.028 0.000 0.847 339 S CB 1.443 64.611 63.200 -0.053 0.000 1.169 339 S HN 0.374 nan 8.310 nan 0.000 0.501 340 L N 0.588 121.787 121.223 -0.041 0.000 2.051 340 L HA -0.142 4.196 4.340 -0.002 0.000 0.214 340 L C 2.971 179.855 176.870 0.023 0.000 1.076 340 L CA 2.066 56.901 54.840 -0.008 0.000 0.758 340 L CB -0.910 41.174 42.059 0.041 0.000 0.890 340 L HN 0.928 nan 8.230 nan 0.000 0.433 341 A N -1.207 121.601 122.820 -0.019 0.000 2.066 341 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 341 A C 2.419 179.961 177.584 -0.071 0.000 1.157 341 A CA 1.381 53.422 52.037 0.006 0.000 0.670 341 A CB -0.378 18.593 19.000 -0.048 0.000 0.804 341 A HN 0.384 nan 8.150 nan 0.000 0.453 342 S N -0.453 115.080 115.700 -0.279 0.000 2.400 342 S HA -0.123 4.345 4.470 -0.002 0.000 0.232 342 S C 0.974 175.278 174.600 -0.493 0.000 1.025 342 S CA 1.416 59.308 58.200 -0.513 0.000 0.993 342 S CB -0.423 62.253 63.200 -0.874 0.000 0.808 342 S HN 0.627 nan 8.310 nan 0.000 0.478 343 F N 1.278 121.224 119.950 -0.006 0.000 2.695 343 F HA 0.307 4.832 4.527 -0.003 0.000 0.303 343 F C 0.787 176.588 175.800 0.003 0.000 1.091 343 F CA -0.693 57.297 58.000 -0.018 0.000 1.300 343 F CB -0.264 38.697 39.000 -0.064 0.000 1.071 343 F HN 0.028 nan 8.300 nan 0.000 0.578 344 E N 0.959 121.254 120.200 0.157 0.000 2.413 344 E HA -0.058 4.291 4.350 -0.002 0.000 0.263 344 E C 1.264 177.882 176.600 0.031 0.000 1.015 344 E CA -0.174 56.280 56.400 0.090 0.000 0.916 344 E CB 1.028 30.783 29.700 0.092 0.000 0.947 344 E HN 0.103 nan 8.360 nan 0.000 0.440 345 I N 3.423 123.985 120.570 -0.013 0.000 2.264 345 I HA -0.281 3.888 4.170 -0.002 0.000 0.248 345 I C 1.494 177.572 176.117 -0.065 0.000 1.111 345 I CA 1.732 63.015 61.300 -0.029 0.000 1.382 345 I CB -0.133 37.843 38.000 -0.040 0.000 1.060 345 I HN 0.498 nan 8.210 nan 0.000 0.418 346 E N -0.706 119.409 120.200 -0.142 0.000 2.110 346 E HA -0.241 4.107 4.350 -0.002 0.000 0.193 346 E C 2.059 178.544 176.600 -0.192 0.000 0.988 346 E CA 1.982 58.261 56.400 -0.202 0.000 0.804 346 E CB -0.650 28.863 29.700 -0.312 0.000 0.745 346 E HN 0.672 nan 8.360 nan 0.000 0.458 347 H N -0.538 118.510 119.070 -0.036 0.000 2.372 347 H HA 0.039 4.594 4.556 -0.002 0.000 0.301 347 H C 1.882 177.178 175.328 -0.053 0.000 1.065 347 H CA 0.726 56.743 56.048 -0.052 0.000 1.364 347 H CB 0.017 29.733 29.762 -0.077 0.000 1.406 347 H HN 0.028 nan 8.280 nan 0.000 0.521 348 L N 1.097 122.361 121.223 0.069 0.000 2.081 348 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 348 L C 0.952 177.832 176.870 0.016 0.000 1.080 348 L CA 1.803 56.663 54.840 0.034 0.000 0.754 348 L CB -0.292 41.793 42.059 0.043 0.000 0.893 348 L HN 0.222 nan 8.230 nan 0.000 0.433 349 D N -0.664 119.737 120.400 0.003 0.000 2.349 349 D HA 0.010 4.649 4.640 -0.002 0.000 0.224 349 D C 0.555 176.853 176.300 -0.004 0.000 1.029 349 D CA 0.180 54.176 54.000 -0.007 0.000 0.879 349 D CB -0.071 40.716 40.800 -0.022 0.000 0.906 349 D HN 0.334 nan 8.370 nan 0.000 0.528 350 R N 1.167 121.671 120.500 0.008 0.000 2.538 350 R HA 0.015 4.353 4.340 -0.002 0.000 0.282 350 R C -1.370 174.933 176.300 0.004 0.000 1.009 350 R CA -0.813 55.293 56.100 0.011 0.000 1.063 350 R CB 0.311 30.628 30.300 0.030 0.000 0.945 350 R HN -0.039 nan 8.270 nan 0.000 0.414 351 P HA -0.227 nan 4.420 nan 0.000 0.216 351 P C 0.140 177.439 177.300 -0.001 0.000 1.154 351 P CA 1.489 64.589 63.100 -0.000 0.000 0.865 351 P CB 0.183 31.883 31.700 -0.001 0.000 0.789 355 A N 2.243 125.059 122.820 -0.006 0.000 1.902 355 A HA 0.273 4.592 4.320 -0.002 0.000 0.217 355 A C 1.429 179.004 177.584 -0.015 0.000 1.181 355 A CA 1.568 53.600 52.037 -0.007 0.000 0.623 355 A CB -0.513 18.484 19.000 -0.006 0.000 0.818 355 A HN 0.372 nan 8.150 nan 0.000 0.443 359 K N 1.216 121.567 120.400 -0.083 0.000 2.487 359 K HA 0.120 4.438 4.320 -0.002 0.000 0.192 359 K C -0.032 176.253 176.600 -0.524 0.000 1.027 359 K CA 0.464 56.634 56.287 -0.195 0.000 1.054 359 K CB 0.637 33.052 32.500 -0.141 0.000 0.824 359 K HN -0.126 nan 8.250 nan 0.000 0.510 360 V N 1.317 121.046 119.914 -0.308 0.000 2.417 360 V HA 0.228 4.347 4.120 -0.002 0.000 0.291 360 V C -0.122 175.898 176.094 -0.123 0.000 1.024 360 V CA -0.724 61.419 62.300 -0.262 0.000 0.861 360 V CB 1.758 33.513 31.823 -0.113 0.000 0.985 360 V HN -0.013 nan 8.190 nan 0.000 0.436 361 T N 4.926 119.447 114.554 -0.056 0.000 2.887 361 T HA 0.592 4.941 4.350 -0.002 0.000 0.288 361 T C -0.299 174.523 174.700 0.203 0.000 1.021 361 T CA -0.749 61.435 62.100 0.141 0.000 1.000 361 T CB 1.623 70.680 68.868 0.314 0.000 1.034 361 T HN 0.594 nan 8.240 nan 0.000 0.467 362 R N 1.395 122.036 120.500 0.235 0.000 2.598 362 R HA 0.782 5.121 4.340 -0.002 0.000 0.279 362 R C -0.896 175.620 176.300 0.360 0.000 0.984 362 R CA -0.785 55.498 56.100 0.305 0.000 0.999 362 R CB 1.157 31.627 30.300 0.283 0.000 1.114 362 R HN 0.679 nan 8.270 nan 0.000 0.493 363 F N -1.774 118.291 119.950 0.192 0.000 2.626 363 F HA 0.527 5.049 4.527 -0.008 0.000 0.311 363 F C -1.042 174.851 175.800 0.155 0.000 1.088 363 F CA -1.368 56.712 58.000 0.133 0.000 0.949 363 F CB 1.218 40.264 39.000 0.077 0.000 1.322 363 F HN 0.227 nan 8.300 nan 0.000 0.461 367 S N -0.268 115.508 115.700 0.125 0.000 2.578 367 S HA 0.329 4.797 4.470 -0.002 0.000 0.272 367 S C -0.138 174.551 174.600 0.147 0.000 1.145 367 S CA -0.469 57.839 58.200 0.179 0.000 0.835 367 S CB 1.378 64.763 63.200 0.310 0.000 1.104 367 S HN 0.375 nan 8.310 nan 0.000 0.458 368 E N 1.295 121.577 120.200 0.136 0.000 2.481 368 E HA 0.130 4.479 4.350 -0.002 0.000 0.195 368 E C 0.901 177.533 176.600 0.054 0.000 1.047 368 E CA 0.688 57.137 56.400 0.083 0.000 0.867 368 E CB 0.208 29.948 29.700 0.067 0.000 0.858 368 E HN 0.762 nan 8.360 nan 0.000 0.513 369 T N -1.754 112.840 114.554 0.067 0.000 2.858 369 T HA 0.544 4.893 4.350 -0.002 0.000 0.285 369 T C 0.230 174.888 174.700 -0.070 0.000 1.052 369 T CA -0.847 61.211 62.100 -0.069 0.000 1.009 369 T CB 2.025 70.758 68.868 -0.224 0.000 1.241 369 T HN -0.035 nan 8.240 nan 0.000 0.542 370 T N -0.945 113.475 114.554 -0.224 0.000 2.940 370 T HA 0.795 5.144 4.350 -0.002 0.000 0.288 370 T C -1.057 173.393 174.700 -0.417 0.000 1.033 370 T CA -0.649 61.380 62.100 -0.119 0.000 1.033 370 T CB 0.829 69.665 68.868 -0.052 0.000 1.079 370 T HN 0.518 nan 8.240 nan 0.000 0.496 371 F N -0.155 119.762 119.950 -0.054 0.000 2.876 371 F HA 0.800 5.328 4.527 0.002 0.000 0.358 371 F C 0.567 176.307 175.800 -0.099 0.000 1.209 371 F CA -0.824 57.134 58.000 -0.071 0.000 1.051 371 F CB 1.606 40.560 39.000 -0.077 0.000 1.474 371 F HN 0.959 nan 8.300 nan 0.000 0.521 372 S N -1.169 114.604 115.700 0.122 0.000 2.697 372 S HA 0.558 5.027 4.470 -0.002 0.000 0.289 372 S C 0.526 175.147 174.600 0.035 0.000 1.149 372 S CA -0.255 57.932 58.200 -0.022 0.000 0.850 372 S CB 1.098 64.207 63.200 -0.151 0.000 1.151 372 S HN 0.930 nan 8.310 nan 0.000 0.491 373 G N 0.466 109.286 108.800 0.034 0.000 2.462 373 G HA2 -0.090 3.868 3.960 -0.002 0.000 0.220 373 G HA3 -0.090 3.868 3.960 -0.002 0.000 0.220 373 G C 1.106 176.043 174.900 0.062 0.000 1.121 373 G CA 1.400 46.571 45.100 0.117 0.000 0.758 373 G HN 1.157 nan 8.290 nan 0.000 0.559 374 T N -1.825 112.672 114.554 -0.096 0.000 3.086 374 T HA 0.311 4.660 4.350 -0.002 0.000 0.250 374 T C 0.959 175.680 174.700 0.035 0.000 1.074 374 T CA 0.719 62.710 62.100 -0.182 0.000 0.988 374 T CB 0.149 68.735 68.868 -0.470 0.000 0.988 374 T HN 0.407 nan 8.240 nan 0.000 0.530 375 T N -2.798 111.798 114.554 0.070 0.000 2.693 375 T HA 0.720 5.069 4.350 -0.002 0.000 0.278 375 T C 0.797 175.598 174.700 0.169 0.000 0.994 375 T CA -0.190 62.002 62.100 0.154 0.000 1.033 375 T CB 1.264 70.225 68.868 0.155 0.000 1.342 375 T HN 0.947 nan 8.240 nan 0.000 0.538 376 G N 0.341 109.293 108.800 0.252 0.000 2.575 376 G HA2 0.112 4.070 3.960 -0.002 0.000 0.267 376 G HA3 0.112 4.070 3.960 -0.002 0.000 0.267 376 G C -0.716 174.195 174.900 0.018 0.000 1.264 376 G CA 0.713 45.791 45.100 -0.038 0.000 0.935 376 G HN 2.033 nan 8.290 nan 0.000 0.568 377 Y N -3.361 116.807 120.300 -0.220 0.000 2.625 377 Y HA 0.817 5.378 4.550 0.018 0.000 0.338 377 Y C -0.139 175.663 175.900 -0.163 0.000 1.123 377 Y CA -0.727 57.295 58.100 -0.130 0.000 1.046 377 Y CB 1.032 39.428 38.460 -0.107 0.000 1.299 377 Y HN 0.748 nan 8.280 nan 0.000 0.464 378 T N 1.834 116.390 114.554 0.002 0.000 2.881 378 T HA 0.355 4.704 4.350 -0.002 0.000 0.290 378 T C -1.744 172.936 174.700 -0.033 0.000 1.000 378 T CA -0.743 61.277 62.100 -0.133 0.000 0.978 378 T CB 1.347 70.127 68.868 -0.145 0.000 0.997 378 T HN 0.544 nan 8.240 nan 0.000 0.443 379 D N 2.928 123.283 120.400 -0.076 0.000 2.193 379 D HA 0.568 5.207 4.640 -0.002 0.000 0.244 379 D C 0.064 176.389 176.300 0.041 0.000 1.064 379 D CA -0.331 53.705 54.000 0.059 0.000 0.845 379 D CB 1.412 42.344 40.800 0.221 0.000 1.148 379 D HN 0.583 nan 8.370 nan 0.000 0.464 380 I N -1.801 118.816 120.570 0.077 0.000 2.892 380 I HA 0.730 4.899 4.170 -0.002 0.000 0.306 380 I C -1.110 175.071 176.117 0.107 0.000 1.078 380 I CA -1.058 60.296 61.300 0.089 0.000 1.032 380 I CB 2.299 40.291 38.000 -0.012 0.000 1.229 380 I HN -0.052 nan 8.210 nan 0.000 0.435 381 V N 4.580 124.569 119.914 0.126 0.000 2.525 381 V HA 0.406 4.524 4.120 -0.002 0.000 0.299 381 V C -0.292 175.865 176.094 0.106 0.000 1.034 381 V CA -0.625 61.707 62.300 0.054 0.000 0.863 381 V CB 1.686 33.520 31.823 0.019 0.000 0.999 381 V HN 0.581 nan 8.190 nan 0.000 0.423 382 V N 4.638 124.559 119.914 0.013 0.000 2.370 382 V HA 0.426 4.545 4.120 -0.002 0.000 0.283 382 V C -0.152 175.956 176.094 0.023 0.000 1.023 382 V CA -0.512 61.819 62.300 0.052 0.000 0.857 382 V CB 1.113 32.918 31.823 -0.031 0.000 0.985 382 V HN 0.820 nan 8.190 nan 0.000 0.443 383 H N 3.360 122.432 119.070 0.003 0.000 2.517 383 H HA 0.527 5.083 4.556 0.000 0.000 0.317 383 H C 0.226 175.552 175.328 -0.004 0.000 1.080 383 H CA -0.282 55.771 56.048 0.008 0.000 1.301 383 H CB 1.960 31.756 29.762 0.055 0.000 1.425 383 H HN 0.735 nan 8.280 nan 0.000 0.471 384 T N -1.226 113.370 114.554 0.069 0.000 2.888 384 T HA 0.472 4.821 4.350 -0.002 0.000 0.288 384 T C 1.317 176.037 174.700 0.032 0.000 1.063 384 T CA -0.377 61.744 62.100 0.035 0.000 1.010 384 T CB 1.643 70.507 68.868 -0.007 0.000 1.214 384 T HN 0.502 nan 8.240 nan 0.000 0.533 385 A N 0.467 123.302 122.820 0.025 0.000 2.024 385 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 385 A C 1.797 179.389 177.584 0.012 0.000 1.164 385 A CA 1.851 53.900 52.037 0.021 0.000 0.643 385 A CB -1.024 17.986 19.000 0.018 0.000 0.806 385 A HN 0.872 nan 8.150 nan 0.000 0.451 386 D N -1.151 119.253 120.400 0.006 0.000 2.106 386 D HA 0.263 4.901 4.640 -0.002 0.000 0.203 386 D C 1.386 177.679 176.300 -0.012 0.000 0.977 386 D CA 1.683 55.683 54.000 -0.001 0.000 0.844 386 D CB -0.132 40.667 40.800 -0.001 0.000 1.002 386 D HN 0.481 nan 8.370 nan 0.000 0.461 387 G N -0.917 107.867 108.800 -0.028 0.000 2.704 387 G HA2 0.374 4.333 3.960 -0.002 0.000 0.118 387 G HA3 0.374 4.333 3.960 -0.002 0.000 0.118 387 G C -1.356 173.476 174.900 -0.113 0.000 1.197 387 G CA -0.576 44.490 45.100 -0.056 0.000 1.152 387 G HN 0.002 nan 8.290 nan 0.000 0.571 388 K N -0.007 120.295 120.400 -0.163 0.000 2.468 388 K HA 0.613 4.931 4.320 -0.002 0.000 0.252 388 K C -1.410 175.073 176.600 -0.194 0.000 0.932 388 K CA -0.523 55.605 56.287 -0.265 0.000 0.794 388 K CB 2.850 35.113 32.500 -0.396 0.000 1.241 388 K HN 0.318 nan 8.250 nan 0.000 0.428 389 I N 2.560 123.011 120.570 -0.198 0.000 2.355 389 I HA 0.208 4.376 4.170 -0.002 0.000 0.288 389 I C -0.191 175.858 176.117 -0.114 0.000 0.999 389 I CA -0.541 60.654 61.300 -0.174 0.000 1.163 389 I CB 1.473 39.299 38.000 -0.289 0.000 1.316 389 I HN 0.441 nan 8.210 nan 0.000 0.454 390 E N 6.318 126.475 120.200 -0.071 0.000 2.231 390 E HA 0.655 5.004 4.350 -0.002 0.000 0.277 390 E C -0.577 176.025 176.600 0.002 0.000 0.999 390 E CA -0.897 55.486 56.400 -0.029 0.000 0.827 390 E CB 2.346 32.032 29.700 -0.025 0.000 1.101 390 E HN 0.404 nan 8.360 nan 0.000 0.393 391 R N 1.612 122.126 120.500 0.023 0.000 2.626 391 R HA 0.317 4.656 4.340 -0.002 0.000 0.274 391 R C -1.456 174.873 176.300 0.047 0.000 1.031 391 R CA -0.759 55.363 56.100 0.036 0.000 0.898 391 R CB 1.623 31.945 30.300 0.037 0.000 1.222 391 R HN 0.456 nan 8.270 nan 0.000 0.455 392 R N 4.261 124.790 120.500 0.049 0.000 2.338 392 R HA 0.415 4.754 4.340 -0.002 0.000 0.317 392 R C -1.074 175.264 176.300 0.063 0.000 0.968 392 R CA -0.509 55.629 56.100 0.063 0.000 0.849 392 R CB 0.789 31.117 30.300 0.047 0.000 1.128 392 R HN 0.455 nan 8.270 nan 0.000 0.448 393 I N 4.332 124.949 120.570 0.078 0.000 2.330 393 I HA 0.172 4.341 4.170 -0.002 0.000 0.289 393 I C 0.820 177.008 176.117 0.119 0.000 1.001 393 I CA -0.042 61.310 61.300 0.088 0.000 1.193 393 I CB 1.848 39.897 38.000 0.081 0.000 1.345 393 I HN 0.648 nan 8.210 nan 0.000 0.461 394 E N 4.127 124.390 120.200 0.104 0.000 2.251 394 E HA 0.225 4.574 4.350 -0.002 0.000 0.194 394 E C 0.565 177.240 176.600 0.125 0.000 0.964 394 E CA 0.213 56.682 56.400 0.116 0.000 0.868 394 E CB 0.433 30.167 29.700 0.056 0.000 0.828 394 E HN 0.627 nan 8.360 nan 0.000 0.481 395 A N 1.640 124.528 122.820 0.114 0.000 2.274 395 A HA 0.377 4.696 4.320 -0.002 0.000 0.309 395 A C -0.037 177.636 177.584 0.149 0.000 1.226 395 A CA -0.315 51.789 52.037 0.113 0.000 0.853 395 A CB 0.574 19.627 19.000 0.089 0.000 1.146 395 A HN -0.127 nan 8.150 nan 0.000 0.518 396 T N 5.885 120.534 114.554 0.158 0.000 2.761 396 T HA 0.384 4.733 4.350 -0.002 0.000 0.296 396 T C -2.425 172.407 174.700 0.220 0.000 0.934 396 T CA -0.569 61.669 62.100 0.230 0.000 1.091 396 T CB 0.469 69.480 68.868 0.238 0.000 0.896 396 T HN 0.502 nan 8.240 nan 0.000 0.515 397 P HA 0.196 nan 4.420 nan 0.000 0.267 397 P C 0.950 178.423 177.300 0.287 0.000 1.209 397 P CA 0.464 63.724 63.100 0.265 0.000 0.763 397 P CB 0.525 32.409 31.700 0.307 0.000 0.816 398 G N 2.136 110.994 108.800 0.097 0.000 2.238 398 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 398 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 398 G C 0.395 175.110 174.900 -0.307 0.000 0.996 398 G CA 0.238 45.369 45.100 0.051 0.000 0.632 398 G HN 0.815 nan 8.290 nan 0.000 0.503 399 S N 0.168 115.536 115.700 -0.553 0.000 2.634 399 S HA 0.619 5.088 4.470 -0.002 0.000 0.261 399 S C 1.681 176.068 174.600 -0.355 0.000 1.271 399 S CA 0.011 57.638 58.200 -0.955 0.000 0.985 399 S CB 1.014 63.843 63.200 -0.618 0.000 0.968 399 S HN 0.509 nan 8.310 nan 0.000 0.568 400 L N 0.166 121.259 121.223 -0.217 0.000 2.265 400 L HA -0.088 4.251 4.340 -0.002 0.000 0.215 400 L C 2.265 179.117 176.870 -0.031 0.000 1.117 400 L CA 1.325 56.130 54.840 -0.059 0.000 0.782 400 L CB -0.713 41.351 42.059 0.009 0.000 0.914 400 L HN 0.679 nan 8.230 nan 0.000 0.441 401 E N -0.828 119.353 120.200 -0.031 0.000 2.427 401 E HA -0.096 4.253 4.350 -0.002 0.000 0.196 401 E C 0.231 176.839 176.600 0.013 0.000 1.028 401 E CA 0.517 56.921 56.400 0.007 0.000 0.864 401 E CB 0.090 29.808 29.700 0.029 0.000 0.813 401 E HN 0.169 nan 8.360 nan 0.000 0.514 402 D N -0.269 120.127 120.400 -0.007 0.000 3.118 402 D HA 0.103 4.742 4.640 -0.002 0.000 0.286 402 D C -2.720 173.584 176.300 0.006 0.000 1.255 402 D CA -1.966 52.048 54.000 0.023 0.000 0.748 402 D CB 0.551 41.387 40.800 0.061 0.000 1.332 402 D HN -0.135 nan 8.370 nan 0.000 0.575 406 D N -0.144 120.250 120.400 -0.009 0.000 2.123 406 D HA -0.076 4.562 4.640 -0.002 0.000 0.196 406 D C 1.972 178.270 176.300 -0.005 0.000 0.992 406 D CA 2.617 56.623 54.000 0.011 0.000 0.833 406 D CB -0.519 40.286 40.800 0.008 0.000 0.954 406 D HN 0.528 nan 8.370 nan 0.000 0.455 407 A N -0.031 122.741 122.820 -0.079 0.000 1.933 407 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 407 A C 1.902 179.451 177.584 -0.059 0.000 1.175 407 A CA 1.517 53.485 52.037 -0.115 0.000 0.628 407 A CB -0.876 17.999 19.000 -0.208 0.000 0.814 407 A HN 0.395 nan 8.150 nan 0.000 0.444 408 H N -1.758 117.293 119.070 -0.032 0.000 2.395 408 H HA -0.026 4.528 4.556 -0.003 0.000 0.299 408 H C 2.012 177.318 175.328 -0.036 0.000 1.070 408 H CA 0.999 57.020 56.048 -0.044 0.000 1.356 408 H CB 0.057 29.786 29.762 -0.054 0.000 1.401 408 H HN 0.416 nan 8.280 nan 0.000 0.524 409 L N 1.329 122.619 121.223 0.112 0.000 2.056 409 L HA -0.141 4.197 4.340 -0.002 0.000 0.207 409 L C 2.188 179.121 176.870 0.106 0.000 1.078 409 L CA 1.717 56.610 54.840 0.088 0.000 0.749 409 L CB -0.492 41.623 42.059 0.095 0.000 0.901 409 L HN 0.243 nan 8.230 nan 0.000 0.433 410 E N -0.745 119.489 120.200 0.056 0.000 2.118 410 E HA -0.317 4.032 4.350 -0.002 0.000 0.195 410 E C 2.304 178.859 176.600 -0.076 0.000 0.992 410 E CA 1.096 57.431 56.400 -0.108 0.000 0.804 410 E CB -0.052 29.492 29.700 -0.260 0.000 0.741 410 E HN 0.344 nan 8.360 nan 0.000 0.458 411 R N 1.377 121.868 120.500 -0.015 0.000 2.075 411 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 411 R C 2.166 178.477 176.300 0.019 0.000 1.126 411 R CA 1.898 57.998 56.100 -0.000 0.000 0.963 411 R CB -0.300 30.022 30.300 0.038 0.000 0.858 411 R HN 0.036 nan 8.270 nan 0.000 0.435 412 K N -0.924 119.491 120.400 0.025 0.000 2.032 412 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 412 K C 1.932 178.544 176.600 0.021 0.000 1.048 412 K CA 1.762 58.046 56.287 -0.005 0.000 0.927 412 K CB -0.387 32.050 32.500 -0.105 0.000 0.712 412 K HN 0.223 nan 8.250 nan 0.000 0.441 413 F N 1.985 121.896 119.950 -0.065 0.000 2.102 413 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 413 F C 2.321 178.077 175.800 -0.074 0.000 1.105 413 F CA 1.940 59.915 58.000 -0.043 0.000 1.239 413 F CB -0.181 38.839 39.000 0.033 0.000 0.991 413 F HN -0.019 nan 8.300 nan 0.000 0.474 414 K N 0.154 120.593 120.400 0.066 0.000 2.032 414 K HA -0.229 4.090 4.320 -0.002 0.000 0.209 414 K C 1.764 178.318 176.600 -0.078 0.000 1.048 414 K CA 2.166 58.430 56.287 -0.039 0.000 0.927 414 K CB -0.378 32.093 32.500 -0.048 0.000 0.712 414 K HN 0.220 nan 8.250 nan 0.000 0.441 415 D N 0.281 120.666 120.400 -0.025 0.000 2.144 415 D HA -0.126 4.512 4.640 -0.002 0.000 0.200 415 D C 1.867 178.191 176.300 0.041 0.000 0.978 415 D CA 0.990 55.003 54.000 0.021 0.000 0.833 415 D CB -0.405 40.437 40.800 0.070 0.000 0.961 415 D HN 0.306 nan 8.370 nan 0.000 0.470 416 C N 0.389 119.688 119.300 -0.001 0.000 2.472 416 C HA 0.010 4.469 4.460 -0.002 0.000 0.278 416 C C 2.098 177.097 174.990 0.014 0.000 1.447 416 C CA 1.288 60.334 59.018 0.047 0.000 1.773 416 C CB -0.973 26.756 27.740 -0.018 0.000 1.793 416 C HN 0.451 nan 8.230 nan 0.000 0.544 417 T N -3.149 111.260 114.554 -0.241 0.000 3.145 417 T HA 0.375 4.723 4.350 -0.002 0.000 0.281 417 T C 1.359 175.724 174.700 -0.557 0.000 1.003 417 T CA 0.705 62.478 62.100 -0.545 0.000 0.901 417 T CB 0.012 68.447 68.868 -0.722 0.000 1.112 417 T HN 0.270 nan 8.240 nan 0.000 0.535 418 A N 1.735 124.428 122.820 -0.212 0.000 2.070 418 A HA 0.169 4.488 4.320 -0.002 0.000 0.220 418 A C 1.331 178.880 177.584 -0.058 0.000 1.159 418 A CA 0.174 52.149 52.037 -0.104 0.000 0.656 418 A CB -0.877 18.131 19.000 0.014 0.000 0.800 418 A HN 0.854 nan 8.150 nan 0.000 0.453 422 F N 2.235 122.165 119.950 -0.032 0.000 2.548 422 F HA 0.264 4.790 4.527 -0.002 0.000 0.403 422 F C 1.607 177.388 175.800 -0.033 0.000 1.004 422 F CA 2.453 60.434 58.000 -0.031 0.000 1.177 422 F CB -0.141 38.850 39.000 -0.015 0.000 0.974 422 F HN 0.833 nan 8.300 nan 0.000 0.541 423 G N 4.007 112.341 108.800 -0.776 0.000 2.245 423 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.264 423 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.264 423 G C 1.119 175.864 174.900 -0.259 0.000 0.985 423 G CA 0.421 45.168 45.100 -0.588 0.000 0.625 423 G HN 0.587 nan 8.290 nan 0.000 0.536 424 E N 0.596 120.686 120.200 -0.184 0.000 2.152 424 E HA -0.033 4.315 4.350 -0.002 0.000 0.192 424 E C 2.549 179.089 176.600 -0.101 0.000 0.983 424 E CA 1.186 57.517 56.400 -0.116 0.000 0.818 424 E CB -0.352 29.286 29.700 -0.103 0.000 0.758 424 E HN 0.565 nan 8.360 nan 0.000 0.467 425 S N 0.239 115.856 115.700 -0.139 0.000 2.368 425 S HA -0.099 4.370 4.470 -0.002 0.000 0.225 425 S C 2.111 176.781 174.600 0.116 0.000 1.030 425 S CA 1.611 59.793 58.200 -0.031 0.000 0.999 425 S CB -0.365 62.761 63.200 -0.123 0.000 0.844 425 S HN 0.325 nan 8.310 nan 0.000 0.459 426 G N 1.443 110.235 108.800 -0.014 0.000 2.408 426 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.217 426 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.217 426 G C 1.465 176.385 174.900 0.033 0.000 1.150 426 G CA 0.800 45.899 45.100 -0.003 0.000 0.776 426 G HN 0.516 nan 8.290 nan 0.000 0.542 427 L N -0.332 120.886 121.223 -0.009 0.000 2.017 427 L HA -0.059 4.279 4.340 -0.002 0.000 0.208 427 L C 2.697 179.576 176.870 0.014 0.000 1.073 427 L CA 0.703 55.540 54.840 -0.005 0.000 0.745 427 L CB -0.461 41.585 42.059 -0.021 0.000 0.894 427 L HN 0.248 nan 8.230 nan 0.000 0.432 428 L N -0.596 120.654 121.223 0.044 0.000 2.046 428 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 428 L C 2.365 179.240 176.870 0.010 0.000 1.077 428 L CA 1.663 56.539 54.840 0.061 0.000 0.747 428 L CB -0.708 41.429 42.059 0.131 0.000 0.896 428 L HN 0.087 nan 8.230 nan 0.000 0.432 429 F N 0.706 120.542 119.950 -0.191 0.000 2.095 429 F HA -0.261 4.264 4.527 -0.003 0.000 0.298 429 F C 2.174 177.801 175.800 -0.290 0.000 1.104 429 F CA 2.139 59.833 58.000 -0.511 0.000 1.232 429 F CB -0.392 38.260 39.000 -0.580 0.000 0.987 429 F HN 0.237 nan 8.300 nan 0.000 0.475 430 D N -0.076 120.285 120.400 -0.065 0.000 2.117 430 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 430 D C 2.401 178.613 176.300 -0.148 0.000 0.987 430 D CA 1.166 55.100 54.000 -0.110 0.000 0.829 430 D CB -0.391 40.396 40.800 -0.022 0.000 0.961 430 D HN 0.369 nan 8.370 nan 0.000 0.460 431 R N 0.157 120.593 120.500 -0.106 0.000 2.092 431 R HA 0.001 4.340 4.340 -0.002 0.000 0.231 431 R C 2.582 178.819 176.300 -0.105 0.000 1.119 431 R CA 0.431 56.484 56.100 -0.078 0.000 0.970 431 R CB -0.355 29.927 30.300 -0.030 0.000 0.864 431 R HN 0.222 nan 8.270 nan 0.000 0.440 432 L N 0.515 121.633 121.223 -0.174 0.000 2.046 432 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 432 L C 2.492 179.224 176.870 -0.229 0.000 1.077 432 L CA 1.377 56.107 54.840 -0.184 0.000 0.747 432 L CB -0.328 41.556 42.059 -0.291 0.000 0.896 432 L HN 0.128 nan 8.230 nan 0.000 0.432 433 R N -0.282 120.004 120.500 -0.357 0.000 2.237 433 R HA -0.094 4.245 4.340 -0.002 0.000 0.219 433 R C 2.386 178.592 176.300 -0.158 0.000 1.080 433 R CA 1.333 57.254 56.100 -0.298 0.000 0.995 433 R CB -0.469 29.604 30.300 -0.379 0.000 0.875 433 R HN 0.493 nan 8.270 nan 0.000 0.462 434 S N 0.775 116.400 115.700 -0.124 0.000 2.481 434 S HA -0.020 4.449 4.470 -0.002 0.000 0.231 434 S C 2.026 176.597 174.600 -0.049 0.000 0.996 434 S CA 0.394 58.549 58.200 -0.074 0.000 0.942 434 S CB -0.280 62.882 63.200 -0.064 0.000 0.768 434 S HN 0.235 nan 8.310 nan 0.000 0.520 435 L N 1.106 122.301 121.223 -0.047 0.000 2.079 435 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 435 L C 2.847 179.746 176.870 0.049 0.000 1.081 435 L CA 1.598 56.429 54.840 -0.014 0.000 0.752 435 L CB -1.345 40.700 42.059 -0.024 0.000 0.896 435 L HN 0.370 nan 8.230 nan 0.000 0.433 436 T N -0.235 114.330 114.554 0.019 0.000 2.881 436 T HA -0.089 4.260 4.350 -0.002 0.000 0.270 436 T C 1.584 176.373 174.700 0.149 0.000 1.068 436 T CA 1.181 63.312 62.100 0.052 0.000 1.131 436 T CB -0.097 68.759 68.868 -0.021 0.000 0.871 436 T HN 0.436 nan 8.240 nan 0.000 0.479 437 A N 0.751 123.606 122.820 0.057 0.000 2.302 437 A HA 0.300 4.618 4.320 -0.002 0.000 0.219 437 A C 0.822 178.351 177.584 -0.091 0.000 1.243 437 A CA 0.329 52.373 52.037 0.012 0.000 0.856 437 A CB -0.300 18.685 19.000 -0.025 0.000 0.893 437 A HN 0.380 nan 8.150 nan 0.000 0.491 438 D N -1.641 118.698 120.400 -0.102 0.000 2.870 438 D HA -0.163 4.476 4.640 -0.002 0.000 0.228 438 D C 0.207 176.412 176.300 -0.159 0.000 1.147 438 D CA 1.189 55.022 54.000 -0.279 0.000 0.757 438 D CB -1.511 38.839 40.800 -0.750 0.000 1.091 438 D HN 0.612 nan 8.370 nan 0.000 0.429 439 Q N -0.252 119.494 119.800 -0.090 0.000 2.492 439 Q HA 0.525 4.864 4.340 -0.002 0.000 0.238 439 Q C 0.924 176.887 176.000 -0.062 0.000 1.045 439 Q CA 0.554 56.316 55.803 -0.069 0.000 0.934 439 Q CB 0.695 29.402 28.738 -0.052 0.000 1.276 439 Q HN 0.328 nan 8.270 nan 0.000 0.521 440 G N 1.904 110.674 108.800 -0.050 0.000 2.365 440 G HA2 0.034 3.993 3.960 -0.002 0.000 0.249 440 G HA3 0.034 3.993 3.960 -0.002 0.000 0.249 440 G C 0.517 175.389 174.900 -0.046 0.000 1.288 440 G CA -0.261 44.813 45.100 -0.043 0.000 0.887 440 G HN 0.878 nan 8.290 nan 0.000 0.524 441 I N 1.551 122.079 120.570 -0.071 0.000 2.454 441 I HA -0.111 4.057 4.170 -0.002 0.000 0.254 441 I C 2.618 178.717 176.117 -0.031 0.000 1.156 441 I CA 1.164 62.392 61.300 -0.120 0.000 1.433 441 I CB 0.064 37.908 38.000 -0.261 0.000 1.082 441 I HN 0.673 nan 8.210 nan 0.000 0.432 442 K N 0.232 120.631 120.400 -0.001 0.000 2.281 442 K HA -0.218 4.101 4.320 -0.002 0.000 0.203 442 K C 1.829 178.462 176.600 0.056 0.000 1.046 442 K CA 1.905 58.218 56.287 0.043 0.000 0.938 442 K CB -0.173 32.342 32.500 0.025 0.000 0.737 442 K HN 0.549 nan 8.250 nan 0.000 0.458 443 T N -2.655 111.919 114.554 0.032 0.000 3.055 443 T HA -0.002 4.347 4.350 -0.002 0.000 0.265 443 T C 1.772 176.503 174.700 0.051 0.000 1.111 443 T CA 0.720 62.839 62.100 0.032 0.000 1.118 443 T CB 0.027 68.899 68.868 0.007 0.000 0.909 443 T HN -0.034 nan 8.240 nan 0.000 0.501 444 V N 0.711 120.676 119.914 0.085 0.000 2.283 444 V HA -0.041 4.077 4.120 -0.002 0.000 0.243 444 V C 1.006 177.165 176.094 0.108 0.000 1.039 444 V CA 0.895 63.261 62.300 0.109 0.000 1.016 444 V CB -0.887 31.062 31.823 0.209 0.000 0.650 444 V HN 0.546 nan 8.190 nan 0.000 0.449 445 Q N -0.941 118.956 119.800 0.162 0.000 2.453 445 Q HA -0.166 4.173 4.340 -0.002 0.000 0.350 445 Q C -2.182 173.846 176.000 0.047 0.000 1.447 445 Q CA 0.376 56.257 55.803 0.130 0.000 0.968 445 Q CB -1.865 26.934 28.738 0.102 0.000 1.175 445 Q HN 0.485 nan 8.270 nan 0.000 0.354 446 P HA 0.000 nan 4.420 nan 0.000 0.216 446 P CA 0.000 62.951 63.100 -0.249 0.000 0.800 446 P CB 0.000 31.148 31.700 -0.919 0.000 0.726