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 1o8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE AcK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 T N -1.856 112.695 114.554 -0.005 0.000 3.092 2 T HA 0.338 4.701 4.350 0.023 0.000 0.258 2 T C -0.074 174.553 174.700 -0.121 0.000 1.031 2 T CA 0.944 63.021 62.100 -0.038 0.000 0.925 2 T CB -0.437 68.426 68.868 -0.008 0.000 1.036 2 T HN 0.601 nan 8.240 nan 0.000 0.544 3 D N 2.376 122.704 120.400 -0.120 0.000 2.325 3 D HA 0.276 4.930 4.640 0.023 0.000 0.251 3 D C 1.312 177.394 176.300 -0.363 0.000 1.196 3 D CA 0.147 54.049 54.000 -0.164 0.000 0.866 3 D CB 1.278 42.044 40.800 -0.057 0.000 1.101 3 D HN 0.288 nan 8.370 nan 0.000 0.476 4 T N 0.554 114.789 114.554 -0.531 0.000 3.054 4 T HA 0.308 4.672 4.350 0.023 0.000 0.255 4 T C 1.491 176.010 174.700 -0.303 0.000 1.035 4 T CA 0.218 61.753 62.100 -0.941 0.000 0.941 4 T CB 0.284 68.288 68.868 -1.441 0.000 1.026 4 T HN 0.607 nan 8.240 nan 0.000 0.533 5 G N -0.022 108.667 108.800 -0.186 0.000 2.136 5 G HA2 0.159 4.133 3.960 0.023 0.000 0.242 5 G HA3 0.159 4.133 3.960 0.023 0.000 0.242 5 G C 0.384 175.045 174.900 -0.398 0.000 0.989 5 G CA -0.219 44.822 45.100 -0.099 0.000 0.682 5 G HN 1.285 nan 8.290 nan 0.000 0.522 6 G N -2.436 105.925 108.800 -0.732 0.000 2.706 6 G HA2 0.567 4.541 3.960 0.023 0.000 0.307 6 G HA3 0.567 4.541 3.960 0.023 0.000 0.307 6 G C 0.292 174.491 174.900 -1.167 0.000 1.307 6 G CA 0.139 44.509 45.100 -1.217 0.000 0.790 6 G HN 0.115 nan 8.290 nan 0.000 0.503 7 Y N 0.550 120.516 120.300 -0.557 0.000 2.256 7 Y HA 0.200 4.763 4.550 0.023 0.000 0.288 7 Y C 2.330 178.170 175.900 -0.101 0.000 1.155 7 Y CA 1.137 59.160 58.100 -0.128 0.000 1.203 7 Y CB -0.326 38.176 38.460 0.071 0.000 0.980 7 Y HN 0.514 nan 8.280 nan 0.000 0.530 8 A N 0.534 123.352 122.820 -0.004 0.000 2.440 8 A HA 0.607 4.941 4.320 0.023 0.000 0.251 8 A C 0.073 177.589 177.584 -0.113 0.000 1.089 8 A CA 0.121 52.144 52.037 -0.023 0.000 0.779 8 A CB -0.185 18.807 19.000 -0.013 0.000 1.022 8 A HN 0.294 nan 8.150 nan 0.000 0.492 9 A N 2.558 125.350 122.820 -0.047 0.000 2.483 9 A HA 0.667 5.001 4.320 0.023 0.000 0.308 9 A C -0.161 177.409 177.584 -0.022 0.000 1.291 9 A CA -0.012 51.987 52.037 -0.064 0.000 0.774 9 A CB 0.664 19.659 19.000 -0.009 0.000 1.134 9 A HN 1.254 nan 8.150 nan 0.000 0.471 10 T N 0.290 114.822 114.554 -0.037 0.000 2.889 10 T HA 0.573 4.937 4.350 0.023 0.000 0.315 10 T C 0.261 175.011 174.700 0.084 0.000 1.291 10 T CA 0.518 62.646 62.100 0.046 0.000 1.028 10 T CB 1.533 70.462 68.868 0.101 0.000 1.235 10 T HN 1.206 nan 8.240 nan 0.000 0.491 11 A N 1.918 124.804 122.820 0.109 0.000 2.390 11 A HA 0.689 5.023 4.320 0.023 0.000 0.232 11 A C 1.543 179.226 177.584 0.166 0.000 1.233 11 A CA 1.057 53.179 52.037 0.141 0.000 0.907 11 A CB -0.933 18.128 19.000 0.102 0.000 0.967 11 A HN 1.964 nan 8.150 nan 0.000 0.512 12 G N -0.086 108.812 108.800 0.164 0.000 2.591 12 G HA2 -0.192 3.782 3.960 0.023 0.000 0.298 12 G HA3 -0.192 3.782 3.960 0.023 0.000 0.298 12 G C 1.238 176.222 174.900 0.140 0.000 1.195 12 G CA 0.293 45.487 45.100 0.158 0.000 0.989 12 G HN 1.333 nan 8.290 nan 0.000 0.551 13 G N 0.163 109.041 108.800 0.130 0.000 2.985 13 G HA2 0.159 4.133 3.960 0.023 0.000 0.209 13 G HA3 0.159 4.133 3.960 0.023 0.000 0.209 13 G C 0.784 175.752 174.900 0.113 0.000 1.165 13 G CA 0.732 45.911 45.100 0.131 0.000 0.776 13 G HN 0.591 nan 8.290 nan 0.000 0.541 14 N N 1.374 120.138 118.700 0.107 0.000 3.254 14 N HA 0.176 4.930 4.740 0.023 0.000 0.308 14 N C 0.094 175.655 175.510 0.085 0.000 1.281 14 N CA 0.136 53.241 53.050 0.091 0.000 1.212 14 N CB 0.686 39.229 38.487 0.093 0.000 1.478 14 N HN 0.260 nan 8.380 nan 0.000 0.548 15 V N -2.443 117.522 119.914 0.085 0.000 3.139 15 V HA 0.506 4.640 4.120 0.023 0.000 0.310 15 V C 0.710 176.844 176.094 0.067 0.000 1.260 15 V CA -0.826 61.519 62.300 0.075 0.000 1.064 15 V CB 0.937 32.808 31.823 0.080 0.000 1.160 15 V HN -0.037 nan 8.190 nan 0.000 0.470 16 T N 1.473 116.062 114.554 0.058 0.000 2.834 16 T HA 0.493 4.857 4.350 0.023 0.000 0.298 16 T C 1.041 175.775 174.700 0.057 0.000 0.966 16 T CA 1.373 63.502 62.100 0.050 0.000 1.141 16 T CB 0.135 69.028 68.868 0.041 0.000 0.905 16 T HN 2.134 nan 8.240 nan 0.000 0.535 17 G N 2.462 111.291 108.800 0.047 0.000 2.148 17 G HA2 -0.107 3.867 3.960 0.023 0.000 0.254 17 G HA3 -0.107 3.867 3.960 0.023 0.000 0.254 17 G C 0.306 175.246 174.900 0.068 0.000 0.981 17 G CA -0.117 45.010 45.100 0.045 0.000 0.670 17 G HN 1.169 nan 8.290 nan 0.000 0.528 18 A N -0.557 122.312 122.820 0.082 0.000 2.498 18 A HA 0.586 4.919 4.320 0.023 0.000 0.239 18 A C 0.565 178.198 177.584 0.081 0.000 1.068 18 A CA 0.636 52.742 52.037 0.114 0.000 0.766 18 A CB 0.812 19.874 19.000 0.102 0.000 1.003 18 A HN 1.200 nan 8.150 nan 0.000 0.497 19 V N 2.902 122.889 119.914 0.122 0.000 2.370 19 V HA 0.304 4.437 4.120 0.023 0.000 0.283 19 V C 0.388 176.533 176.094 0.086 0.000 1.023 19 V CA -0.347 61.983 62.300 0.050 0.000 0.857 19 V CB 1.453 33.246 31.823 -0.051 0.000 0.985 19 V HN 0.886 nan 8.190 nan 0.000 0.443 20 S N 5.612 121.339 115.700 0.045 0.000 2.513 20 S HA 0.571 5.055 4.470 0.023 0.000 0.276 20 S C -0.197 174.427 174.600 0.040 0.000 1.254 20 S CA -0.692 57.535 58.200 0.044 0.000 1.053 20 S CB 0.583 63.799 63.200 0.027 0.000 0.958 20 S HN 0.569 nan 8.310 nan 0.000 0.491 21 K N 1.815 122.243 120.400 0.046 0.000 2.477 21 K HA 0.508 4.842 4.320 0.023 0.000 0.255 21 K C -0.850 175.770 176.600 0.033 0.000 0.952 21 K CA -0.679 55.632 56.287 0.040 0.000 0.826 21 K CB 2.023 34.556 32.500 0.055 0.000 1.331 21 K HN 0.431 nan 8.250 nan 0.000 0.437 22 T N 0.984 115.552 114.554 0.024 0.000 2.779 22 T HA 0.580 4.944 4.350 0.023 0.000 0.280 22 T C -0.693 174.022 174.700 0.024 0.000 0.987 22 T CA -0.594 61.517 62.100 0.017 0.000 0.966 22 T CB 1.298 70.164 68.868 -0.002 0.000 0.933 22 T HN 0.563 nan 8.240 nan 0.000 0.442 23 A N 2.170 125.019 122.820 0.049 0.000 2.303 23 A HA 0.605 4.939 4.320 0.023 0.000 0.320 23 A C 1.109 178.715 177.584 0.036 0.000 1.192 23 A CA -0.739 51.345 52.037 0.079 0.000 0.821 23 A CB 0.587 19.686 19.000 0.165 0.000 1.188 23 A HN 0.863 nan 8.150 nan 0.000 0.492 24 T N -1.296 113.260 114.554 0.003 0.000 3.069 24 T HA 0.390 4.753 4.350 0.023 0.000 0.252 24 T C 0.550 175.240 174.700 -0.016 0.000 1.053 24 T CA 0.586 62.643 62.100 -0.072 0.000 0.964 24 T CB -0.636 68.200 68.868 -0.053 0.000 1.005 24 T HN 1.441 nan 8.240 nan 0.000 0.532 25 S N -0.507 115.265 115.700 0.119 0.000 2.643 25 S HA 0.486 4.970 4.470 0.023 0.000 0.270 25 S C 0.700 175.390 174.600 0.150 0.000 1.166 25 S CA -0.786 57.524 58.200 0.183 0.000 0.815 25 S CB 1.203 64.434 63.200 0.051 0.000 1.139 25 S HN 0.048 nan 8.310 nan 0.000 0.472 26 M N 0.435 119.989 119.600 -0.076 0.000 2.117 26 M HA -0.106 4.387 4.480 0.023 0.000 0.262 26 M C 2.079 178.172 176.300 -0.344 0.000 1.065 26 M CA 2.198 57.153 55.300 -0.574 0.000 1.114 26 M CB -0.478 31.476 32.600 -1.077 0.000 1.361 26 M HN 0.908 nan 8.290 nan 0.000 0.408 27 Q N 0.807 120.484 119.800 -0.205 0.000 2.170 27 Q HA -0.187 4.167 4.340 0.023 0.000 0.203 27 Q C 1.215 177.161 176.000 -0.090 0.000 0.976 27 Q CA 2.079 57.799 55.803 -0.139 0.000 0.858 27 Q CB -0.302 28.382 28.738 -0.091 0.000 0.907 27 Q HN 0.538 nan 8.270 nan 0.000 0.433 28 D N -0.466 119.903 120.400 -0.052 0.000 2.117 28 D HA -0.105 4.549 4.640 0.023 0.000 0.198 28 D C 1.737 178.017 176.300 -0.032 0.000 0.982 28 D CA 1.084 55.072 54.000 -0.021 0.000 0.828 28 D CB -0.132 40.677 40.800 0.016 0.000 0.967 28 D HN 0.353 nan 8.370 nan 0.000 0.464 29 I N 0.326 120.866 120.570 -0.050 0.000 2.163 29 I HA -0.251 3.933 4.170 0.023 0.000 0.243 29 I C 2.326 178.377 176.117 -0.109 0.000 1.085 29 I CA 0.686 61.941 61.300 -0.075 0.000 1.347 29 I CB -0.291 37.637 38.000 -0.120 0.000 1.044 29 I HN -0.079 nan 8.210 nan 0.000 0.408 30 V N 1.213 121.048 119.914 -0.133 0.000 2.295 30 V HA -0.276 3.858 4.120 0.023 0.000 0.246 30 V C 2.181 178.230 176.094 -0.076 0.000 1.049 30 V CA 2.049 64.279 62.300 -0.116 0.000 1.024 30 V CB -0.878 30.871 31.823 -0.124 0.000 0.648 30 V HN 0.448 nan 8.190 nan 0.000 0.447 31 N N 0.118 118.783 118.700 -0.058 0.000 2.166 31 N HA -0.067 4.687 4.740 0.023 0.000 0.186 31 N C 1.769 177.267 175.510 -0.020 0.000 1.019 31 N CA 1.471 54.503 53.050 -0.031 0.000 0.856 31 N CB -0.352 38.122 38.487 -0.021 0.000 0.993 31 N HN 0.446 nan 8.380 nan 0.000 0.426 32 I N 0.932 121.486 120.570 -0.027 0.000 2.226 32 I HA -0.205 3.979 4.170 0.023 0.000 0.245 32 I C 1.979 178.067 176.117 -0.049 0.000 1.100 32 I CA 0.887 62.179 61.300 -0.013 0.000 1.374 32 I CB -0.143 37.851 38.000 -0.010 0.000 1.057 32 I HN 0.052 nan 8.210 nan 0.000 0.413 33 I N 0.157 120.661 120.570 -0.111 0.000 2.315 33 I HA -0.280 3.903 4.170 0.023 0.000 0.248 33 I C 2.157 178.224 176.117 -0.083 0.000 1.117 33 I CA 1.216 62.398 61.300 -0.197 0.000 1.404 33 I CB -0.491 37.360 38.000 -0.249 0.000 1.071 33 I HN 0.252 nan 8.210 nan 0.000 0.419 34 D N 1.173 121.551 120.400 -0.037 0.000 2.097 34 D HA -0.154 4.500 4.640 0.023 0.000 0.195 34 D C 2.239 178.552 176.300 0.022 0.000 0.989 34 D CA 1.640 55.643 54.000 0.004 0.000 0.827 34 D CB 0.085 40.886 40.800 0.002 0.000 0.966 34 D HN 0.321 nan 8.370 nan 0.000 0.456 35 A N 0.825 123.662 122.820 0.027 0.000 2.019 35 A HA -0.034 4.300 4.320 0.023 0.000 0.219 35 A C 2.165 179.791 177.584 0.070 0.000 1.164 35 A CA 1.762 53.841 52.037 0.069 0.000 0.644 35 A CB -0.410 18.648 19.000 0.097 0.000 0.805 35 A HN 0.232 nan 8.150 nan 0.000 0.449 36 A N -0.678 122.119 122.820 -0.037 0.000 2.239 36 A HA 0.035 4.369 4.320 0.023 0.000 0.209 36 A C 1.951 179.384 177.584 -0.251 0.000 1.171 36 A CA 0.692 52.496 52.037 -0.389 0.000 0.768 36 A CB -0.346 18.449 19.000 -0.340 0.000 0.790 36 A HN 0.553 nan 8.150 nan 0.000 0.478 37 R N -0.913 119.569 120.500 -0.030 0.000 2.290 37 R HA 0.278 4.631 4.340 0.023 0.000 0.197 37 R C -0.381 175.915 176.300 -0.007 0.000 0.913 37 R CA -0.031 56.064 56.100 -0.008 0.000 1.040 37 R CB 0.040 30.367 30.300 0.044 0.000 0.992 37 R HN 0.391 nan 8.270 nan 0.000 0.500 38 L N 2.383 123.626 121.223 0.034 0.000 2.312 38 L HA 0.186 4.540 4.340 0.023 0.000 0.281 38 L C 0.110 177.049 176.870 0.115 0.000 1.070 38 L CA -0.943 53.938 54.840 0.068 0.000 0.805 38 L CB 0.816 42.922 42.059 0.078 0.000 1.174 38 L HN 0.059 nan 8.230 nan 0.000 0.434 39 D N 2.182 122.632 120.400 0.084 0.000 2.440 39 D HA 0.184 4.838 4.640 0.023 0.000 0.269 39 D C 1.035 177.386 176.300 0.085 0.000 1.249 39 D CA -0.236 53.821 54.000 0.094 0.000 1.055 39 D CB 0.721 41.556 40.800 0.058 0.000 1.104 39 D HN 0.481 nan 8.370 nan 0.000 0.561 40 A N -0.513 122.347 122.820 0.066 0.000 2.076 40 A HA -0.206 4.127 4.320 0.023 0.000 0.220 40 A C 1.501 179.108 177.584 0.038 0.000 1.160 40 A CA 1.411 53.476 52.037 0.047 0.000 0.653 40 A CB -1.094 17.925 19.000 0.032 0.000 0.801 40 A HN 0.664 nan 8.150 nan 0.000 0.455 41 N N -1.532 117.189 118.700 0.036 0.000 2.280 41 N HA 0.333 5.087 4.740 0.023 0.000 0.192 41 N C 0.873 176.401 175.510 0.030 0.000 1.109 41 N CA 0.436 53.503 53.050 0.029 0.000 0.855 41 N CB 0.417 38.918 38.487 0.023 0.000 0.974 41 N HN 0.531 nan 8.380 nan 0.000 0.482 42 G N 1.047 109.870 108.800 0.039 0.000 2.143 42 G HA2 -0.296 3.677 3.960 0.023 0.000 0.249 42 G HA3 -0.296 3.677 3.960 0.023 0.000 0.249 42 G C -0.124 174.795 174.900 0.033 0.000 0.981 42 G CA 0.027 45.150 45.100 0.039 0.000 0.665 42 G HN 0.249 nan 8.290 nan 0.000 0.528 43 K N 0.382 120.801 120.400 0.031 0.000 2.110 43 K HA 0.463 4.796 4.320 0.023 0.000 0.263 43 K C 0.465 177.078 176.600 0.023 0.000 0.975 43 K CA -0.760 55.541 56.287 0.023 0.000 0.895 43 K CB 1.329 33.840 32.500 0.018 0.000 1.060 43 K HN 0.078 nan 8.250 nan 0.000 0.448 44 K N 1.413 121.822 120.400 0.016 0.000 2.326 44 K HA 0.162 4.496 4.320 0.023 0.000 0.275 44 K C -0.506 176.092 176.600 -0.003 0.000 1.018 44 K CA -0.241 56.051 56.287 0.009 0.000 0.962 44 K CB 0.921 33.426 32.500 0.008 0.000 0.953 44 K HN 0.216 nan 8.250 nan 0.000 0.475 45 V N 3.856 123.758 119.914 -0.020 0.000 2.448 45 V HA 0.142 4.276 4.120 0.023 0.000 0.295 45 V C 0.114 176.167 176.094 -0.069 0.000 1.025 45 V CA -0.933 61.344 62.300 -0.039 0.000 0.859 45 V CB 1.442 33.239 31.823 -0.044 0.000 0.988 45 V HN 0.662 nan 8.190 nan 0.000 0.431 46 K N 3.245 123.610 120.400 -0.059 0.000 2.453 46 K HA 0.285 4.619 4.320 0.023 0.000 0.280 46 K C 1.184 177.711 176.600 -0.122 0.000 1.045 46 K CA 1.208 57.454 56.287 -0.068 0.000 1.059 46 K CB -0.007 32.467 32.500 -0.044 0.000 0.901 46 K HN 1.154 nan 8.250 nan 0.000 0.475 47 G N 2.367 111.071 108.800 -0.160 0.000 2.176 47 G HA2 -0.189 3.785 3.960 0.023 0.000 0.253 47 G HA3 -0.189 3.785 3.960 0.023 0.000 0.253 47 G C 0.404 174.935 174.900 -0.616 0.000 0.979 47 G CA -0.025 44.910 45.100 -0.275 0.000 0.641 47 G HN 1.469 nan 8.290 nan 0.000 0.530 48 G N -1.971 106.520 108.800 -0.516 0.000 2.617 48 G HA2 0.478 4.452 3.960 0.023 0.000 0.686 48 G HA3 0.478 4.452 3.960 0.023 0.000 0.686 48 G C 0.555 175.233 174.900 -0.370 0.000 1.214 48 G CA 0.764 45.451 45.100 -0.688 0.000 0.796 48 G HN 1.814 nan 8.290 nan 0.000 0.654 49 A N 0.377 123.039 122.820 -0.262 0.000 1.997 49 A HA 0.655 4.989 4.320 0.023 0.000 0.212 49 A C 0.702 178.321 177.584 0.059 0.000 1.178 49 A CA 2.205 54.197 52.037 -0.076 0.000 0.698 49 A CB -0.053 18.971 19.000 0.041 0.000 0.842 49 A HN 2.159 nan 8.150 nan 0.000 0.458 50 Y N -4.296 116.035 120.300 0.051 0.000 2.609 50 Y HA 0.709 5.273 4.550 0.023 0.000 0.336 50 Y C -3.535 172.469 175.900 0.174 0.000 1.129 50 Y CA -3.677 54.472 58.100 0.082 0.000 1.040 50 Y CB 0.130 38.638 38.460 0.080 0.000 1.310 50 Y HN -0.190 nan 8.280 nan 0.000 0.460 51 P HA 0.389 nan 4.420 nan 0.000 0.274 51 P C -1.041 176.468 177.300 0.347 0.000 1.231 51 P CA -0.093 63.190 63.100 0.306 0.000 0.790 51 P CB 0.947 32.771 31.700 0.206 0.000 0.951 52 L N 1.385 122.762 121.223 0.257 0.000 2.388 52 L HA 0.555 4.909 4.340 0.023 0.000 0.264 52 L C -0.948 175.984 176.870 0.103 0.000 0.998 52 L CA -1.061 53.884 54.840 0.176 0.000 0.817 52 L CB 2.485 44.580 42.059 0.061 0.000 1.338 52 L HN 0.004 nan 8.230 nan 0.000 0.414 53 V N 3.997 123.963 119.914 0.086 0.000 2.398 53 V HA 0.399 4.532 4.120 0.023 0.000 0.282 53 V C -0.196 175.926 176.094 0.046 0.000 1.014 53 V CA -0.257 62.078 62.300 0.059 0.000 0.838 53 V CB 1.538 33.396 31.823 0.058 0.000 1.018 53 V HN 0.467 nan 8.190 nan 0.000 0.432 54 I N 3.675 124.264 120.570 0.031 0.000 2.304 54 I HA 0.338 4.522 4.170 0.023 0.000 0.291 54 I C 0.393 176.543 176.117 0.055 0.000 1.018 54 I CA 0.042 61.363 61.300 0.036 0.000 1.260 54 I CB 1.606 39.616 38.000 0.017 0.000 1.390 54 I HN 0.435 nan 8.210 nan 0.000 0.475 55 T N 6.048 120.636 114.554 0.058 0.000 2.733 55 T HA 0.189 4.553 4.350 0.023 0.000 0.294 55 T C -0.604 174.157 174.700 0.101 0.000 0.956 55 T CA -0.193 61.944 62.100 0.061 0.000 0.987 55 T CB 0.111 68.994 68.868 0.024 0.000 0.920 55 T HN 0.280 nan 8.240 nan 0.000 0.470 56 Y N 3.714 124.015 120.300 0.001 0.000 2.383 56 Y HA 0.369 4.933 4.550 0.023 0.000 0.344 56 Y C 1.349 177.257 175.900 0.012 0.000 0.986 56 Y CA -0.664 57.447 58.100 0.018 0.000 1.175 56 Y CB 0.858 39.342 38.460 0.040 0.000 1.152 56 Y HN 0.681 nan 8.280 nan 0.000 0.511 57 T N 1.329 115.576 114.554 -0.511 0.000 3.054 57 T HA 0.336 4.700 4.350 0.023 0.000 0.255 57 T C 0.892 175.232 174.700 -0.600 0.000 1.035 57 T CA 0.142 61.980 62.100 -0.436 0.000 0.941 57 T CB -0.325 68.415 68.868 -0.212 0.000 1.026 57 T HN 0.773 nan 8.240 nan 0.000 0.533 58 G N 1.435 109.549 108.800 -1.142 0.000 2.664 58 G HA2 0.359 4.333 3.960 0.023 0.000 0.242 58 G HA3 0.359 4.333 3.960 0.023 0.000 0.242 58 G C -0.549 174.145 174.900 -0.344 0.000 1.225 58 G CA -0.539 44.173 45.100 -0.647 0.000 0.849 58 G HN 0.440 nan 8.290 nan 0.000 0.581 59 N N -0.089 118.573 118.700 -0.063 0.000 2.454 59 N HA 0.135 4.889 4.740 0.023 0.000 0.291 59 N C -0.685 174.872 175.510 0.078 0.000 1.079 59 N CA -0.384 52.680 53.050 0.023 0.000 0.893 59 N CB 1.879 40.358 38.487 -0.012 0.000 1.512 59 N HN 0.548 nan 8.380 nan 0.000 0.497 60 E N 2.209 122.475 120.200 0.110 0.000 2.815 60 E HA 0.106 4.470 4.350 0.023 0.000 0.211 60 E C -0.317 176.325 176.600 0.069 0.000 1.004 60 E CA -0.389 56.070 56.400 0.098 0.000 1.173 60 E CB 0.603 30.384 29.700 0.134 0.000 1.163 60 E HN 0.487 nan 8.360 nan 0.000 0.449 61 D N 0.933 121.369 120.400 0.060 0.000 2.149 61 D HA -0.170 4.484 4.640 0.023 0.000 0.198 61 D C 2.141 178.463 176.300 0.036 0.000 0.990 61 D CA 1.587 55.621 54.000 0.056 0.000 0.839 61 D CB -0.035 40.793 40.800 0.046 0.000 0.948 61 D HN 0.228 nan 8.370 nan 0.000 0.460 62 S N 0.259 115.976 115.700 0.028 0.000 2.382 62 S HA -0.120 4.364 4.470 0.023 0.000 0.228 62 S C 2.244 176.851 174.600 0.011 0.000 1.027 62 S CA 0.632 58.841 58.200 0.015 0.000 0.991 62 S CB -0.671 62.538 63.200 0.014 0.000 0.823 62 S HN 0.252 nan 8.310 nan 0.000 0.469 63 L N 0.628 121.865 121.223 0.024 0.000 2.056 63 L HA 0.028 4.382 4.340 0.023 0.000 0.207 63 L C 2.644 179.519 176.870 0.008 0.000 1.078 63 L CA 1.200 56.054 54.840 0.024 0.000 0.749 63 L CB -0.579 41.508 42.059 0.046 0.000 0.901 63 L HN 0.297 nan 8.230 nan 0.000 0.433 64 I N 0.080 120.659 120.570 0.015 0.000 2.179 64 I HA -0.288 3.896 4.170 0.023 0.000 0.242 64 I C 2.190 178.249 176.117 -0.097 0.000 1.088 64 I CA 1.174 62.474 61.300 0.001 0.000 1.357 64 I CB -0.418 37.634 38.000 0.087 0.000 1.051 64 I HN 0.341 nan 8.210 nan 0.000 0.409 65 N N 1.144 119.812 118.700 -0.053 0.000 2.188 65 N HA -0.114 4.640 4.740 0.023 0.000 0.184 65 N C 1.858 177.303 175.510 -0.107 0.000 1.018 65 N CA 1.532 54.532 53.050 -0.084 0.000 0.858 65 N CB -0.383 38.085 38.487 -0.031 0.000 0.989 65 N HN 0.365 nan 8.380 nan 0.000 0.426 66 A N 0.950 123.728 122.820 -0.070 0.000 1.898 66 A HA 0.104 4.438 4.320 0.023 0.000 0.216 66 A C 2.364 179.904 177.584 -0.073 0.000 1.181 66 A CA 1.709 53.714 52.037 -0.054 0.000 0.620 66 A CB -0.731 18.254 19.000 -0.025 0.000 0.819 66 A HN 0.297 nan 8.150 nan 0.000 0.442 67 A N -0.025 122.741 122.820 -0.089 0.000 1.902 67 A HA 0.179 4.513 4.320 0.023 0.000 0.217 67 A C 2.487 179.957 177.584 -0.190 0.000 1.181 67 A CA 1.969 53.971 52.037 -0.058 0.000 0.623 67 A CB -1.030 17.996 19.000 0.043 0.000 0.818 67 A HN 1.080 nan 8.150 nan 0.000 0.443 68 A N -0.276 122.200 122.820 -0.572 0.000 1.978 68 A HA 0.137 4.471 4.320 0.023 0.000 0.220 68 A C 2.316 179.772 177.584 -0.214 0.000 1.170 68 A CA 2.002 53.585 52.037 -0.756 0.000 0.636 68 A CB -0.743 17.781 19.000 -0.794 0.000 0.810 68 A HN 1.094 nan 8.150 nan 0.000 0.448 69 A N -1.403 121.336 122.820 -0.135 0.000 2.169 69 A HA 0.122 4.456 4.320 0.023 0.000 0.212 69 A C 1.032 178.610 177.584 -0.010 0.000 1.153 69 A CA 1.119 53.126 52.037 -0.051 0.000 0.756 69 A CB -0.191 18.782 19.000 -0.045 0.000 0.813 69 A HN 0.446 nan 8.150 nan 0.000 0.471 70 N N -0.617 118.086 118.700 0.005 0.000 2.673 70 N HA 0.280 5.034 4.740 0.023 0.000 0.265 70 N C 0.312 175.874 175.510 0.087 0.000 1.709 70 N CA -0.316 52.755 53.050 0.037 0.000 0.792 70 N CB -0.311 38.184 38.487 0.013 0.000 1.286 70 N HN 0.172 nan 8.380 nan 0.000 0.506 71 I N -0.348 120.316 120.570 0.158 0.000 2.143 71 I HA -0.399 3.784 4.170 0.023 0.000 0.245 71 I C 1.337 177.536 176.117 0.137 0.000 1.068 71 I CA 1.365 62.837 61.300 0.287 0.000 1.326 71 I CB -0.047 38.173 38.000 0.367 0.000 1.028 71 I HN 0.453 nan 8.210 nan 0.000 0.412 72 c N 0.789 119.468 118.600 0.131 0.000 2.539 72 c HA 0.121 4.705 4.570 0.023 0.000 0.271 72 c C 2.284 176.417 174.090 0.072 0.000 1.412 72 c CA 0.451 56.871 56.329 0.152 0.000 1.729 72 c CB -1.785 40.838 42.510 0.188 0.000 1.739 72 c HN 0.671 nan 8.230 nan 0.000 0.570 73 G N -0.760 108.029 108.800 -0.018 0.000 3.126 73 G HA2 0.006 3.979 3.960 0.023 0.000 0.224 73 G HA3 0.006 3.979 3.960 0.023 0.000 0.224 73 G C 1.591 176.370 174.900 -0.202 0.000 1.142 73 G CA 0.124 45.144 45.100 -0.135 0.000 0.759 73 G HN 0.408 nan 8.290 nan 0.000 0.550 74 Q N 0.374 120.095 119.800 -0.130 0.000 2.096 74 Q HA -0.045 4.309 4.340 0.023 0.000 0.197 74 Q C 2.391 178.315 176.000 -0.126 0.000 0.964 74 Q CA 0.947 56.699 55.803 -0.087 0.000 0.838 74 Q CB -0.495 28.267 28.738 0.040 0.000 0.906 74 Q HN 0.902 nan 8.270 nan 0.000 0.444 75 W N 1.545 122.739 121.300 -0.176 0.000 2.331 75 W HA -0.145 4.530 4.660 0.025 0.000 0.291 75 W C 1.364 177.846 176.519 -0.062 0.000 1.214 75 W CA 1.550 58.814 57.345 -0.135 0.000 1.228 75 W CB -1.021 28.335 29.460 -0.173 0.000 1.135 75 W HN 0.168 nan 8.180 nan 0.000 0.537 76 S N 0.176 115.354 115.700 -0.870 0.000 2.593 76 S HA 0.129 4.613 4.470 0.023 0.000 0.217 76 S C 0.739 175.139 174.600 -0.334 0.000 0.966 76 S CA -0.222 57.517 58.200 -0.767 0.000 0.914 76 S CB -0.156 62.277 63.200 -1.277 0.000 0.776 76 S HN 0.140 nan 8.310 nan 0.000 0.523 77 K N 1.505 121.769 120.400 -0.227 0.000 2.118 77 K HA 0.258 4.592 4.320 0.023 0.000 0.240 77 K C -0.737 175.846 176.600 -0.029 0.000 1.035 77 K CA -0.679 55.542 56.287 -0.110 0.000 0.899 77 K CB 0.154 32.612 32.500 -0.070 0.000 1.085 77 K HN 0.148 nan 8.250 nan 0.000 0.498 78 D N 2.641 123.040 120.400 -0.001 0.000 2.414 78 D HA 0.093 4.747 4.640 0.023 0.000 0.242 78 D C -2.111 174.242 176.300 0.088 0.000 1.129 78 D CA -1.155 52.869 54.000 0.040 0.000 0.885 78 D CB 0.406 41.229 40.800 0.038 0.000 1.198 78 D HN 0.219 nan 8.370 nan 0.000 0.437 79 P HA 0.279 nan 4.420 nan 0.000 0.276 79 P C -0.594 176.864 177.300 0.263 0.000 1.244 79 P CA -0.478 62.763 63.100 0.234 0.000 0.801 79 P CB 1.206 33.073 31.700 0.279 0.000 1.006 80 R N 0.454 121.102 120.500 0.248 0.000 2.575 80 R HA 0.764 5.118 4.340 0.023 0.000 0.293 80 R C -0.308 175.900 176.300 -0.153 0.000 0.983 80 R CA -0.601 55.551 56.100 0.087 0.000 0.887 80 R CB 2.376 32.727 30.300 0.085 0.000 1.184 80 R HN 0.781 nan 8.270 nan 0.000 0.445 81 G N 0.934 109.396 108.800 -0.563 0.000 2.616 81 G HA2 0.339 4.312 3.960 0.023 0.000 0.294 81 G HA3 0.339 4.312 3.960 0.023 0.000 0.294 81 G C -1.651 172.697 174.900 -0.920 0.000 1.489 81 G CA -0.527 43.841 45.100 -1.220 0.000 0.836 81 G HN 0.295 nan 8.290 nan 0.000 0.527 82 V N 0.892 120.397 119.914 -0.681 0.000 2.407 82 V HA 0.456 4.589 4.120 0.023 0.000 0.278 82 V C 0.374 176.318 176.094 -0.250 0.000 1.037 82 V CA -0.422 61.643 62.300 -0.392 0.000 0.900 82 V CB 1.468 33.108 31.823 -0.306 0.000 0.983 82 V HN 0.786 nan 8.190 nan 0.000 0.459 83 E N 4.540 124.705 120.200 -0.058 0.000 2.197 83 E HA 0.493 4.857 4.350 0.023 0.000 0.281 83 E C -1.015 175.613 176.600 0.045 0.000 0.995 83 E CA -0.563 55.902 56.400 0.108 0.000 0.808 83 E CB 1.178 30.999 29.700 0.201 0.000 1.093 83 E HN 0.625 nan 8.360 nan 0.000 0.394 84 I N 5.304 125.917 120.570 0.071 0.000 2.460 84 I HA 0.241 4.425 4.170 0.023 0.000 0.277 84 I C -0.179 176.002 176.117 0.106 0.000 1.057 84 I CA -0.443 60.885 61.300 0.047 0.000 1.179 84 I CB 0.785 38.797 38.000 0.019 0.000 1.329 84 I HN 0.234 nan 8.210 nan 0.000 0.478 85 K N 6.003 126.470 120.400 0.113 0.000 2.235 85 K HA 0.303 4.637 4.320 0.023 0.000 0.266 85 K C -0.088 176.590 176.600 0.131 0.000 0.980 85 K CA -0.304 56.051 56.287 0.114 0.000 0.849 85 K CB 0.876 33.433 32.500 0.095 0.000 1.098 85 K HN 0.475 nan 8.250 nan 0.000 0.445 86 E N 2.037 122.305 120.200 0.112 0.000 2.297 86 E HA -0.261 4.103 4.350 0.023 0.000 0.228 86 E C -1.317 175.345 176.600 0.104 0.000 1.213 86 E CA 0.498 56.949 56.400 0.086 0.000 0.712 86 E CB -1.024 28.706 29.700 0.050 0.000 1.202 86 E HN 0.344 nan 8.360 nan 0.000 0.376 87 F N 0.754 120.709 119.950 0.008 0.000 2.382 87 F HA 0.250 4.790 4.527 0.023 0.000 0.361 87 F C 1.110 176.914 175.800 0.007 0.000 1.109 87 F CA 0.093 58.090 58.000 -0.005 0.000 1.031 87 F CB 1.054 40.047 39.000 -0.012 0.000 1.234 87 F HN -0.010 nan 8.300 nan 0.000 0.445 88 T N 0.301 114.730 114.554 -0.209 0.000 3.054 88 T HA 0.129 4.493 4.350 0.023 0.000 0.255 88 T C 1.509 176.141 174.700 -0.113 0.000 1.035 88 T CA -0.167 61.882 62.100 -0.084 0.000 0.941 88 T CB 0.019 68.846 68.868 -0.068 0.000 1.026 88 T HN 0.308 nan 8.240 nan 0.000 0.533 89 K N 1.814 122.027 120.400 -0.312 0.000 2.362 89 K HA 0.232 4.566 4.320 0.023 0.000 0.200 89 K C 1.204 177.853 176.600 0.082 0.000 1.046 89 K CA 0.822 57.026 56.287 -0.139 0.000 0.952 89 K CB -0.502 31.858 32.500 -0.235 0.000 0.753 89 K HN 0.717 nan 8.250 nan 0.000 0.466 90 G N 1.292 110.220 108.800 0.213 0.000 3.226 90 G HA2 -0.066 3.908 3.960 0.023 0.000 0.685 90 G HA3 -0.066 3.908 3.960 0.023 0.000 0.685 90 G C -1.180 173.895 174.900 0.291 0.000 1.207 90 G CA -0.585 44.649 45.100 0.223 0.000 0.877 90 G HN 0.150 nan 8.290 nan 0.000 0.585 91 I N 1.131 121.824 120.570 0.204 0.000 2.722 91 I HA 0.763 4.947 4.170 0.023 0.000 0.292 91 I C -0.764 175.395 176.117 0.071 0.000 1.267 91 I CA -0.686 60.677 61.300 0.104 0.000 1.036 91 I CB 2.292 40.262 38.000 -0.050 0.000 1.281 91 I HN 0.593 nan 8.210 nan 0.000 0.423 92 T N 7.805 122.387 114.554 0.047 0.000 2.841 92 T HA 0.569 4.933 4.350 0.023 0.000 0.285 92 T C -0.529 174.176 174.700 0.009 0.000 0.991 92 T CA -0.253 61.870 62.100 0.038 0.000 0.966 92 T CB 1.223 70.123 68.868 0.055 0.000 0.962 92 T HN 0.314 nan 8.240 nan 0.000 0.438 93 I N 4.187 124.752 120.570 -0.009 0.000 2.354 93 I HA 0.519 4.703 4.170 0.023 0.000 0.286 93 I C -0.502 175.609 176.117 -0.010 0.000 1.007 93 I CA -0.697 60.597 61.300 -0.011 0.000 1.167 93 I CB 1.185 39.164 38.000 -0.035 0.000 1.320 93 I HN 0.504 nan 8.210 nan 0.000 0.458 94 I N 5.434 126.014 120.570 0.016 0.000 2.465 94 I HA 0.631 4.815 4.170 0.023 0.000 0.291 94 I C 0.272 176.425 176.117 0.060 0.000 1.014 94 I CA -0.339 60.966 61.300 0.009 0.000 1.093 94 I CB 1.541 39.534 38.000 -0.012 0.000 1.267 94 I HN 0.577 nan 8.210 nan 0.000 0.431 95 G N 5.511 114.350 108.800 0.065 0.000 2.395 95 G HA2 0.591 4.565 3.960 0.023 0.000 0.283 95 G HA3 0.591 4.565 3.960 0.023 0.000 0.283 95 G C -0.258 174.672 174.900 0.049 0.000 1.178 95 G CA -0.325 44.854 45.100 0.130 0.000 0.837 95 G HN 0.887 nan 8.290 nan 0.000 0.518 96 A N 2.382 125.216 122.820 0.023 0.000 2.332 96 A HA 0.416 4.750 4.320 0.023 0.000 0.258 96 A C 0.679 178.251 177.584 -0.020 0.000 1.087 96 A CA -0.648 51.377 52.037 -0.020 0.000 0.802 96 A CB 0.265 19.232 19.000 -0.054 0.000 1.042 96 A HN 0.657 nan 8.150 nan 0.000 0.489 97 N N 0.218 118.901 118.700 -0.029 0.000 2.454 97 N HA 0.310 5.064 4.740 0.023 0.000 0.260 97 N C 1.135 176.629 175.510 -0.027 0.000 1.218 97 N CA 1.663 54.697 53.050 -0.027 0.000 0.904 97 N CB 0.979 39.445 38.487 -0.036 0.000 1.065 97 N HN 1.222 nan 8.380 nan 0.000 0.462 98 G N 0.674 109.465 108.800 -0.015 0.000 2.194 98 G HA2 -0.293 3.681 3.960 0.023 0.000 0.236 98 G HA3 -0.293 3.681 3.960 0.023 0.000 0.236 98 G C 0.217 175.111 174.900 -0.011 0.000 0.987 98 G CA 0.348 45.439 45.100 -0.014 0.000 0.635 98 G HN 0.789 nan 8.290 nan 0.000 0.520 99 S N 0.025 115.720 115.700 -0.008 0.000 2.603 99 S HA 0.769 5.253 4.470 0.023 0.000 0.268 99 S C 0.171 174.830 174.600 0.099 0.000 1.317 99 S CA 0.764 58.963 58.200 -0.002 0.000 1.012 99 S CB 1.983 65.167 63.200 -0.026 0.000 0.926 99 S HN 2.066 nan 8.310 nan 0.000 0.539 100 S N -0.174 115.627 115.700 0.168 0.000 2.550 100 S HA 0.814 5.298 4.470 0.023 0.000 0.270 100 S C -1.001 173.691 174.600 0.153 0.000 1.145 100 S CA -0.634 57.653 58.200 0.145 0.000 0.852 100 S CB 1.182 64.448 63.200 0.109 0.000 1.119 100 S HN 1.784 nan 8.310 nan 0.000 0.465 101 A N 1.149 123.911 122.820 -0.095 0.000 2.449 101 A HA 0.731 5.065 4.320 0.023 0.000 0.302 101 A C -0.369 176.987 177.584 -0.380 0.000 1.048 101 A CA -0.784 50.996 52.037 -0.429 0.000 0.708 101 A CB 1.306 19.540 19.000 -1.277 0.000 1.274 101 A HN 0.950 nan 8.150 nan 0.000 0.410 102 N N 1.202 119.766 118.700 -0.227 0.000 2.401 102 N HA 0.346 5.100 4.740 0.023 0.000 0.264 102 N C -1.104 174.397 175.510 -0.014 0.000 1.238 102 N CA 0.029 53.024 53.050 -0.091 0.000 0.889 102 N CB 0.134 38.641 38.487 0.033 0.000 1.196 102 N HN 0.570 nan 8.380 nan 0.000 0.511 103 F N -1.971 117.901 119.950 -0.130 0.000 2.626 103 F HA 0.781 5.322 4.527 0.023 0.000 0.311 103 F C 0.061 175.700 175.800 -0.268 0.000 1.088 103 F CA -1.122 56.763 58.000 -0.191 0.000 0.949 103 F CB 0.460 39.321 39.000 -0.232 0.000 1.322 103 F HN -0.214 nan 8.300 nan 0.000 0.461 104 G N 1.179 109.898 108.800 -0.136 0.000 2.511 104 G HA2 0.642 4.616 3.960 0.023 0.000 0.316 104 G HA3 0.642 4.616 3.960 0.023 0.000 0.316 104 G C -1.381 173.232 174.900 -0.477 0.000 1.210 104 G CA -0.940 43.990 45.100 -0.283 0.000 0.969 104 G HN 0.601 nan 8.290 nan 0.000 0.492 105 I N 0.532 120.900 120.570 -0.336 0.000 2.382 105 I HA 0.292 4.476 4.170 0.023 0.000 0.286 105 I C -1.247 174.843 176.117 -0.046 0.000 1.002 105 I CA -0.955 60.202 61.300 -0.239 0.000 1.135 105 I CB 1.342 39.284 38.000 -0.097 0.000 1.288 105 I HN 0.401 nan 8.210 nan 0.000 0.448 106 W N 7.534 128.850 121.300 0.027 0.000 2.318 106 W HA 0.519 5.193 4.660 0.023 0.000 0.315 106 W C -0.256 176.277 176.519 0.024 0.000 1.033 106 W CA -1.152 56.208 57.345 0.025 0.000 1.275 106 W CB 0.961 30.436 29.460 0.025 0.000 1.250 106 W HN 0.257 nan 8.180 nan 0.000 0.421 107 I N 3.628 124.337 120.570 0.233 0.000 2.321 107 I HA 0.335 4.519 4.170 0.023 0.000 0.291 107 I C 0.161 176.360 176.117 0.136 0.000 0.998 107 I CA -0.509 60.882 61.300 0.152 0.000 1.227 107 I CB 1.259 39.331 38.000 0.119 0.000 1.368 107 I HN 0.175 nan 8.210 nan 0.000 0.466 108 K N 6.631 127.104 120.400 0.121 0.000 2.507 108 K HA 0.348 4.682 4.320 0.023 0.000 0.251 108 K C -0.662 175.989 176.600 0.084 0.000 0.943 108 K CA -0.689 55.655 56.287 0.095 0.000 0.794 108 K CB 1.083 33.637 32.500 0.090 0.000 1.188 108 K HN 0.489 nan 8.250 nan 0.000 0.428 109 K N 1.128 121.570 120.400 0.069 0.000 3.156 109 K HA -0.160 4.174 4.320 0.023 0.000 0.266 109 K C -0.784 175.858 176.600 0.071 0.000 0.966 109 K CA 0.778 57.101 56.287 0.060 0.000 0.719 109 K CB -1.552 30.977 32.500 0.048 0.000 1.333 109 K HN 0.586 nan 8.250 nan 0.000 0.468 110 S N -0.484 115.268 115.700 0.086 0.000 2.810 110 S HA 0.752 5.236 4.470 0.023 0.000 0.315 110 S C -0.479 174.177 174.600 0.094 0.000 1.138 110 S CA -0.329 57.935 58.200 0.106 0.000 0.889 110 S CB 2.142 65.431 63.200 0.148 0.000 1.236 110 S HN 0.433 nan 8.310 nan 0.000 0.548 111 S N -0.182 115.581 115.700 0.106 0.000 2.567 111 S HA 0.586 5.070 4.470 0.023 0.000 0.270 111 S C -2.014 172.655 174.600 0.115 0.000 1.152 111 S CA -0.866 57.390 58.200 0.095 0.000 0.835 111 S CB 1.159 64.400 63.200 0.067 0.000 1.115 111 S HN 0.659 nan 8.310 nan 0.000 0.459 112 D N 0.006 120.473 120.400 0.111 0.000 2.828 112 D HA -0.095 4.559 4.640 0.023 0.000 0.241 112 D C -0.947 175.442 176.300 0.148 0.000 1.142 112 D CA 0.778 54.853 54.000 0.125 0.000 0.755 112 D CB -1.089 39.778 40.800 0.112 0.000 1.014 112 D HN 0.567 nan 8.370 nan 0.000 0.420 113 V N 0.851 120.853 119.914 0.146 0.000 2.540 113 V HA 0.534 4.668 4.120 0.023 0.000 0.302 113 V C 0.489 176.670 176.094 0.146 0.000 1.035 113 V CA -0.783 61.596 62.300 0.132 0.000 0.873 113 V CB 2.541 34.429 31.823 0.109 0.000 0.992 113 V HN 0.057 nan 8.190 nan 0.000 0.428 114 V N 5.120 125.106 119.914 0.120 0.000 2.540 114 V HA 0.577 4.711 4.120 0.023 0.000 0.302 114 V C -0.526 175.569 176.094 0.001 0.000 1.035 114 V CA -0.609 61.752 62.300 0.102 0.000 0.873 114 V CB 2.192 34.101 31.823 0.144 0.000 0.992 114 V HN 0.595 nan 8.190 nan 0.000 0.428 115 V N 5.186 125.062 119.914 -0.064 0.000 2.407 115 V HA 0.554 4.688 4.120 0.023 0.000 0.291 115 V C -0.401 175.599 176.094 -0.156 0.000 1.018 115 V CA -0.415 61.834 62.300 -0.085 0.000 0.842 115 V CB 1.548 33.332 31.823 -0.064 0.000 0.996 115 V HN 0.965 nan 8.190 nan 0.000 0.426 116 Q N 2.657 122.377 119.800 -0.133 0.000 2.421 116 Q HA 0.461 4.815 4.340 0.023 0.000 0.280 116 Q C 0.074 176.028 176.000 -0.076 0.000 1.085 116 Q CA -0.995 54.719 55.803 -0.148 0.000 0.807 116 Q CB 1.954 30.570 28.738 -0.204 0.000 1.405 116 Q HN 0.707 nan 8.270 nan 0.000 0.419 117 N N 0.634 119.306 118.700 -0.047 0.000 2.721 117 N HA -0.168 4.586 4.740 0.023 0.000 0.249 117 N C -1.257 174.257 175.510 0.006 0.000 1.072 117 N CA 0.831 53.872 53.050 -0.014 0.000 0.710 117 N CB -0.137 38.326 38.487 -0.039 0.000 0.993 117 N HN 0.430 nan 8.380 nan 0.000 0.547 118 M N 0.359 119.952 119.600 -0.012 0.000 2.238 118 M HA 0.272 4.766 4.480 0.023 0.000 0.350 118 M C 0.583 176.879 176.300 -0.008 0.000 1.138 118 M CA -0.318 54.968 55.300 -0.023 0.000 1.040 118 M CB 1.625 34.164 32.600 -0.101 0.000 1.639 118 M HN 0.148 nan 8.290 nan 0.000 0.451 119 R N 3.899 124.412 120.500 0.022 0.000 2.239 119 R HA 0.656 5.010 4.340 0.023 0.000 0.332 119 R C -1.500 174.824 176.300 0.039 0.000 0.988 119 R CA -0.210 55.948 56.100 0.096 0.000 0.859 119 R CB 0.483 30.865 30.300 0.138 0.000 1.148 119 R HN 0.725 nan 8.270 nan 0.000 0.482 120 I N 3.675 124.227 120.570 -0.030 0.000 2.436 120 I HA 0.547 4.731 4.170 0.023 0.000 0.289 120 I C 0.156 175.947 176.117 -0.544 0.000 1.010 120 I CA -0.722 60.422 61.300 -0.260 0.000 1.098 120 I CB 2.256 40.081 38.000 -0.293 0.000 1.266 120 I HN 0.757 nan 8.210 nan 0.000 0.434 121 G N 3.094 111.434 108.800 -0.767 0.000 2.704 121 G HA2 0.499 4.473 3.960 0.023 0.000 0.293 121 G HA3 0.499 4.473 3.960 0.023 0.000 0.293 121 G C -1.118 173.393 174.900 -0.647 0.000 1.421 121 G CA -0.607 43.653 45.100 -1.401 0.000 0.870 121 G HN 0.535 nan 8.290 nan 0.000 0.492 122 Y N -1.082 118.751 120.300 -0.779 0.000 3.037 122 Y HA -0.209 4.355 4.550 0.023 0.000 0.204 122 Y C 1.076 176.935 175.900 -0.069 0.000 1.275 122 Y CA 0.042 57.875 58.100 -0.445 0.000 1.066 122 Y CB -1.623 36.699 38.460 -0.229 0.000 1.305 122 Y HN 0.399 nan 8.280 nan 0.000 0.499 123 L N 3.200 124.441 121.223 0.031 0.000 2.456 123 L HA 0.183 4.537 4.340 0.023 0.000 0.272 123 L C -1.413 175.620 176.870 0.273 0.000 1.189 123 L CA -1.683 53.238 54.840 0.135 0.000 0.846 123 L CB 0.421 42.534 42.059 0.090 0.000 1.111 123 L HN 0.035 nan 8.230 nan 0.000 0.475 124 P HA 0.152 nan 4.420 nan 0.000 0.278 124 P C 0.338 177.733 177.300 0.159 0.000 1.266 124 P CA -0.040 63.153 63.100 0.155 0.000 0.807 124 P CB 1.133 32.892 31.700 0.098 0.000 1.094 125 G N -0.165 108.704 108.800 0.116 0.000 2.171 125 G HA2 -0.202 3.772 3.960 0.023 0.000 0.238 125 G HA3 -0.202 3.772 3.960 0.023 0.000 0.238 125 G C 1.000 175.991 174.900 0.152 0.000 1.039 125 G CA 0.097 45.274 45.100 0.129 0.000 0.759 125 G HN 0.773 nan 8.290 nan 0.000 0.501 126 G N -0.008 108.894 108.800 0.170 0.000 2.448 126 G HA2 0.217 4.191 3.960 0.023 0.000 0.219 126 G HA3 0.217 4.191 3.960 0.023 0.000 0.219 126 G C 1.723 176.696 174.900 0.122 0.000 1.127 126 G CA 1.902 47.090 45.100 0.148 0.000 0.766 126 G HN 1.651 nan 8.290 nan 0.000 0.552 127 A N -0.397 122.538 122.820 0.192 0.000 2.238 127 A HA 0.313 4.647 4.320 0.023 0.000 0.208 127 A C 1.442 179.084 177.584 0.096 0.000 1.177 127 A CA 0.484 52.617 52.037 0.159 0.000 0.804 127 A CB 0.084 19.293 19.000 0.349 0.000 0.823 127 A HN 0.316 nan 8.150 nan 0.000 0.482 128 K N 0.777 121.223 120.400 0.076 0.000 3.123 128 K HA 0.174 4.507 4.320 0.023 0.000 0.209 128 K C -1.142 175.443 176.600 -0.026 0.000 1.132 128 K CA -0.329 55.974 56.287 0.026 0.000 0.992 128 K CB 0.499 33.022 32.500 0.038 0.000 0.773 128 K HN 0.197 nan 8.250 nan 0.000 0.458 129 D N 0.481 120.860 120.400 -0.036 0.000 2.746 129 D HA -0.129 4.525 4.640 0.023 0.000 0.236 129 D C 0.384 176.633 176.300 -0.083 0.000 1.129 129 D CA 1.013 54.950 54.000 -0.105 0.000 0.691 129 D CB -1.227 39.437 40.800 -0.228 0.000 1.077 129 D HN 0.668 nan 8.370 nan 0.000 0.432 130 G N 0.814 109.659 108.800 0.075 0.000 3.353 130 G HA2 0.112 4.086 3.960 0.023 0.000 0.247 130 G HA3 0.112 4.086 3.960 0.023 0.000 0.247 130 G C 0.345 175.401 174.900 0.261 0.000 1.025 130 G CA -0.348 44.890 45.100 0.230 0.000 1.863 130 G HN 0.078 nan 8.290 nan 0.000 0.635 131 D N 0.472 121.015 120.400 0.239 0.000 2.419 131 D HA 0.064 4.718 4.640 0.023 0.000 0.236 131 D C 1.668 178.167 176.300 0.331 0.000 1.165 131 D CA 0.004 54.147 54.000 0.239 0.000 0.882 131 D CB 0.926 41.839 40.800 0.188 0.000 1.201 131 D HN 0.107 nan 8.370 nan 0.000 0.443 132 M N 0.713 120.405 119.600 0.152 0.000 2.160 132 M HA 0.085 4.579 4.480 0.023 0.000 0.264 132 M C 0.535 176.880 176.300 0.074 0.000 1.073 132 M CA 1.152 56.481 55.300 0.048 0.000 1.142 132 M CB 0.256 32.819 32.600 -0.062 0.000 1.358 132 M HN 0.237 nan 8.290 nan 0.000 0.422 133 I N 0.034 120.674 120.570 0.117 0.000 2.534 133 I HA 0.342 4.526 4.170 0.023 0.000 0.288 133 I C -0.632 175.595 176.117 0.184 0.000 1.077 133 I CA -0.614 60.764 61.300 0.130 0.000 1.051 133 I CB 2.458 40.490 38.000 0.053 0.000 1.234 133 I HN 0.105 nan 8.210 nan 0.000 0.425 134 R N 5.291 125.941 120.500 0.250 0.000 2.561 134 R HA 0.735 5.089 4.340 0.023 0.000 0.297 134 R C -1.820 174.574 176.300 0.156 0.000 0.969 134 R CA -0.497 55.717 56.100 0.190 0.000 0.879 134 R CB 2.092 32.499 30.300 0.179 0.000 1.178 134 R HN 0.416 nan 8.270 nan 0.000 0.445 135 V N 4.078 124.061 119.914 0.114 0.000 2.325 135 V HA 0.283 4.417 4.120 0.023 0.000 0.280 135 V C -0.920 175.224 176.094 0.082 0.000 1.016 135 V CA -0.706 61.654 62.300 0.101 0.000 0.818 135 V CB 1.249 33.128 31.823 0.094 0.000 1.019 135 V HN 0.695 nan 8.190 nan 0.000 0.434 136 D N 3.648 124.094 120.400 0.077 0.000 2.492 136 D HA 0.324 4.978 4.640 0.023 0.000 0.248 136 D C 0.131 176.464 176.300 0.055 0.000 1.101 136 D CA -0.162 53.872 54.000 0.057 0.000 0.840 136 D CB 1.429 42.255 40.800 0.043 0.000 1.209 136 D HN 0.568 nan 8.370 nan 0.000 0.524 137 D N 2.049 122.477 120.400 0.047 0.000 2.751 137 D HA -0.164 4.490 4.640 0.023 0.000 0.233 137 D C -0.871 175.460 176.300 0.051 0.000 1.149 137 D CA 0.858 54.884 54.000 0.043 0.000 0.682 137 D CB -1.014 39.809 40.800 0.037 0.000 1.068 137 D HN 0.160 nan 8.370 nan 0.000 0.429 138 S N 0.798 116.533 115.700 0.059 0.000 2.745 138 S HA 0.415 4.899 4.470 0.023 0.000 0.283 138 S C -2.254 172.387 174.600 0.068 0.000 1.170 138 S CA -0.954 57.287 58.200 0.068 0.000 1.119 138 S CB 3.004 66.253 63.200 0.082 0.000 1.035 138 S HN 0.021 nan 8.310 nan 0.000 0.483 139 P HA 0.336 nan 4.420 nan 0.000 0.278 139 P C -0.543 176.800 177.300 0.072 0.000 1.258 139 P CA -0.463 62.673 63.100 0.060 0.000 0.811 139 P CB 0.313 32.042 31.700 0.048 0.000 1.063 140 N N -1.423 117.321 118.700 0.073 0.000 2.696 140 N HA -0.100 4.654 4.740 0.023 0.000 0.256 140 N C -0.990 174.586 175.510 0.110 0.000 1.031 140 N CA 0.594 53.693 53.050 0.081 0.000 0.730 140 N CB -1.583 36.947 38.487 0.071 0.000 0.894 140 N HN 0.175 nan 8.380 nan 0.000 0.544 141 V N 0.653 120.641 119.914 0.124 0.000 2.555 141 V HA 0.538 4.672 4.120 0.023 0.000 0.302 141 V C -0.145 176.091 176.094 0.237 0.000 1.038 141 V CA -0.754 61.641 62.300 0.159 0.000 0.887 141 V CB 2.143 34.040 31.823 0.123 0.000 0.991 141 V HN 0.382 nan 8.190 nan 0.000 0.434 142 W N 5.316 126.632 121.300 0.027 0.000 2.475 142 W HA 0.686 5.359 4.660 0.023 0.000 0.320 142 W C -1.181 175.346 176.519 0.013 0.000 1.022 142 W CA -1.266 56.088 57.345 0.016 0.000 1.240 142 W CB 1.660 31.139 29.460 0.032 0.000 1.328 142 W HN 0.301 nan 8.180 nan 0.000 0.439 143 V N 6.654 126.607 119.914 0.065 0.000 2.294 143 V HA 0.219 4.353 4.120 0.023 0.000 0.272 143 V C -0.649 175.289 176.094 -0.259 0.000 1.027 143 V CA -0.341 61.899 62.300 -0.101 0.000 0.823 143 V CB 0.859 32.673 31.823 -0.015 0.000 1.030 143 V HN 0.478 nan 8.190 nan 0.000 0.457 144 D N 1.947 122.062 120.400 -0.476 0.000 2.738 144 D HA 0.535 5.189 4.640 0.023 0.000 0.237 144 D C -0.070 176.101 176.300 -0.214 0.000 1.123 144 D CA -0.515 53.192 54.000 -0.489 0.000 0.856 144 D CB 1.013 41.107 40.800 -1.177 0.000 1.552 144 D HN 0.673 nan 8.370 nan 0.000 0.480 145 H N 1.097 120.087 119.070 -0.134 0.000 2.677 145 H HA -0.164 4.406 4.556 0.024 0.000 0.321 145 H C -0.785 174.508 175.328 -0.059 0.000 1.171 145 H CA 0.791 56.799 56.048 -0.066 0.000 1.139 145 H CB -1.168 28.517 29.762 -0.129 0.000 1.515 145 H HN 0.300 nan 8.280 nan 0.000 0.423 146 N N 0.853 119.565 118.700 0.019 0.000 2.402 146 N HA 0.322 5.076 4.740 0.023 0.000 0.294 146 N C -0.345 175.193 175.510 0.047 0.000 1.203 146 N CA -0.789 52.270 53.050 0.014 0.000 0.838 146 N CB 2.069 40.534 38.487 -0.037 0.000 1.306 146 N HN 0.440 nan 8.380 nan 0.000 0.510 147 E N 1.475 121.710 120.200 0.059 0.000 2.182 147 E HA 0.382 4.746 4.350 0.023 0.000 0.258 147 E C -1.390 175.260 176.600 0.083 0.000 0.879 147 E CA -0.428 56.016 56.400 0.073 0.000 0.754 147 E CB 0.667 30.427 29.700 0.100 0.000 1.162 147 E HN 0.388 nan 8.360 nan 0.000 0.419 148 L N 6.303 127.510 121.223 -0.027 0.000 2.325 148 L HA 0.606 4.960 4.340 0.023 0.000 0.281 148 L C -0.794 175.943 176.870 -0.221 0.000 1.004 148 L CA -0.938 53.840 54.840 -0.104 0.000 0.823 148 L CB 0.473 42.458 42.059 -0.124 0.000 1.236 148 L HN 0.481 nan 8.230 nan 0.000 0.415 149 F N 1.588 121.179 119.950 -0.599 0.000 2.662 149 F HA 0.994 5.535 4.527 0.022 0.000 0.312 149 F C -0.389 174.875 175.800 -0.894 0.000 1.113 149 F CA -0.710 56.776 58.000 -0.855 0.000 0.951 149 F CB 1.391 39.615 39.000 -1.293 0.000 1.344 149 F HN 0.513 nan 8.300 nan 0.000 0.462 150 A N 0.625 122.863 122.820 -0.971 0.000 5.519 150 A HA 0.955 5.289 4.320 0.023 0.000 0.158 150 A C -1.743 175.217 177.584 -1.040 0.000 0.860 150 A CA -0.301 50.736 52.037 -1.665 0.000 1.134 150 A CB 0.146 18.157 19.000 -1.648 0.000 2.248 150 A HN 2.034 nan 8.150 nan 0.000 1.056 151 A N 0.359 122.794 122.820 -0.643 0.000 2.356 151 A HA 0.653 4.987 4.320 0.023 0.000 0.310 151 A C -0.602 177.036 177.584 0.091 0.000 1.075 151 A CA -0.196 51.817 52.037 -0.040 0.000 0.746 151 A CB 0.501 19.677 19.000 0.293 0.000 1.221 151 A HN 0.718 nan 8.150 nan 0.000 0.443 152 N N 1.930 120.686 118.700 0.094 0.000 2.895 152 N HA 0.239 4.993 4.740 0.023 0.000 0.277 152 N C -0.648 174.989 175.510 0.213 0.000 1.185 152 N CA 0.147 53.266 53.050 0.114 0.000 1.106 152 N CB -0.075 38.458 38.487 0.077 0.000 1.422 152 N HN 0.790 nan 8.380 nan 0.000 0.521 153 H N 0.229 119.371 119.070 0.120 0.000 3.079 153 H HA 0.279 4.849 4.556 0.022 0.000 0.356 153 H C -1.865 173.521 175.328 0.096 0.000 1.221 153 H CA -0.707 55.406 56.048 0.107 0.000 1.185 153 H CB 1.456 31.298 29.762 0.133 0.000 1.882 153 H HN 0.261 nan 8.280 nan 0.000 0.543 154 E N 2.998 122.818 120.200 -0.632 0.000 2.191 154 E HA 0.416 4.779 4.350 0.023 0.000 0.263 154 E C -0.939 175.293 176.600 -0.612 0.000 0.881 154 E CA -0.523 55.610 56.400 -0.445 0.000 0.757 154 E CB 0.794 30.331 29.700 -0.273 0.000 1.147 154 E HN 0.673 nan 8.360 nan 0.000 0.414 155 c N 3.222 121.633 118.600 -0.315 0.000 2.580 155 c HA 0.331 4.915 4.570 0.023 0.000 0.371 155 c C 0.108 174.105 174.090 -0.154 0.000 1.308 155 c CA -0.686 55.566 56.329 -0.128 0.000 2.428 155 c CB 0.199 42.724 42.510 0.025 0.000 2.529 155 c HN 0.685 nan 8.230 nan 0.000 0.657 156 D N 0.350 120.712 120.400 -0.065 0.000 2.302 156 D HA 0.391 5.045 4.640 0.023 0.000 0.248 156 D C 0.933 177.176 176.300 -0.095 0.000 1.094 156 D CA 1.207 55.161 54.000 -0.078 0.000 0.897 156 D CB 1.002 41.788 40.800 -0.023 0.000 1.200 156 D HN 1.027 nan 8.370 nan 0.000 0.429 157 G N 1.723 110.441 108.800 -0.136 0.000 2.153 157 G HA2 -0.259 3.715 3.960 0.023 0.000 0.252 157 G HA3 -0.259 3.715 3.960 0.023 0.000 0.252 157 G C 0.515 175.206 174.900 -0.347 0.000 0.994 157 G CA 0.715 45.724 45.100 -0.151 0.000 0.698 157 G HN 0.698 nan 8.290 nan 0.000 0.521 158 T N -1.292 112.932 114.554 -0.551 0.000 2.904 158 T HA 0.595 4.959 4.350 0.023 0.000 0.290 158 T C -2.266 172.038 174.700 -0.659 0.000 1.018 158 T CA -1.682 59.785 62.100 -1.056 0.000 1.075 158 T CB 2.069 70.314 68.868 -1.039 0.000 0.986 158 T HN 0.023 nan 8.240 nan 0.000 0.523 159 P HA 0.168 nan 4.420 nan 0.000 0.263 159 P C 0.141 177.291 177.300 -0.249 0.000 1.195 159 P CA 0.607 63.516 63.100 -0.319 0.000 0.762 159 P CB 0.075 31.648 31.700 -0.213 0.000 0.799 160 D N 1.919 122.211 120.400 -0.181 0.000 2.978 160 D HA -0.208 4.446 4.640 0.023 0.000 0.205 160 D C -0.101 176.100 176.300 -0.164 0.000 1.093 160 D CA 1.230 55.142 54.000 -0.146 0.000 1.006 160 D CB -2.165 38.562 40.800 -0.121 0.000 1.116 160 D HN 0.603 nan 8.370 nan 0.000 0.419 161 N N -0.326 118.245 118.700 -0.215 0.000 2.727 161 N HA -0.237 4.517 4.740 0.023 0.000 0.249 161 N C -0.166 175.228 175.510 -0.192 0.000 1.048 161 N CA 1.179 54.099 53.050 -0.216 0.000 0.714 161 N CB -0.576 37.813 38.487 -0.163 0.000 0.959 161 N HN 0.360 nan 8.380 nan 0.000 0.544 162 D N -2.364 117.916 120.400 -0.202 0.000 2.583 162 D HA 0.091 4.745 4.640 0.023 0.000 0.282 162 D C 0.459 176.678 176.300 -0.136 0.000 1.485 162 D CA 0.741 54.652 54.000 -0.147 0.000 0.834 162 D CB 0.287 41.017 40.800 -0.116 0.000 1.258 162 D HN 0.332 nan 8.370 nan 0.000 0.470 163 T N -3.466 110.963 114.554 -0.208 0.000 3.174 163 T HA 0.148 4.512 4.350 0.023 0.000 0.269 163 T C 1.546 176.158 174.700 -0.147 0.000 1.017 163 T CA -0.018 61.989 62.100 -0.154 0.000 0.899 163 T CB 0.314 69.088 68.868 -0.156 0.000 1.077 163 T HN -0.217 nan 8.240 nan 0.000 0.552 164 T N 1.945 116.368 114.554 -0.217 0.000 2.699 164 T HA 0.098 4.461 4.350 0.023 0.000 0.268 164 T C -0.251 174.163 174.700 -0.477 0.000 1.036 164 T CA 1.290 63.219 62.100 -0.285 0.000 1.147 164 T CB -0.295 68.422 68.868 -0.250 0.000 0.862 164 T HN 0.479 nan 8.240 nan 0.000 0.446 165 F N -0.310 119.670 119.950 0.051 0.000 2.608 165 F HA 0.458 4.999 4.527 0.022 0.000 0.309 165 F C -0.003 175.802 175.800 0.009 0.000 1.103 165 F CA -1.496 56.525 58.000 0.034 0.000 0.954 165 F CB 1.569 40.558 39.000 -0.017 0.000 1.267 165 F HN -0.276 nan 8.300 nan 0.000 0.444 166 E N 0.434 120.770 120.200 0.225 0.000 2.849 166 E HA 0.437 4.801 4.350 0.023 0.000 0.257 166 E C -0.297 176.358 176.600 0.091 0.000 1.306 166 E CA -0.132 56.341 56.400 0.122 0.000 1.058 166 E CB 1.036 30.800 29.700 0.107 0.000 1.249 166 E HN 0.578 nan 8.360 nan 0.000 0.638 167 S N -0.343 115.395 115.700 0.064 0.000 2.624 167 S HA 0.301 4.785 4.470 0.023 0.000 0.263 167 S C 0.838 175.460 174.600 0.038 0.000 1.287 167 S CA -0.042 58.188 58.200 0.049 0.000 0.990 167 S CB 1.332 64.566 63.200 0.055 0.000 0.950 167 S HN 0.597 nan 8.310 nan 0.000 0.561 168 A N 0.850 123.687 122.820 0.028 0.000 1.861 168 A HA 0.339 4.673 4.320 0.023 0.000 0.212 168 A C 0.405 178.020 177.584 0.051 0.000 1.199 168 A CA 0.596 52.637 52.037 0.008 0.000 0.613 168 A CB 0.008 19.003 19.000 -0.007 0.000 0.846 168 A HN 0.580 nan 8.150 nan 0.000 0.446 169 V N 1.933 121.903 119.914 0.094 0.000 2.439 169 V HA 0.286 4.420 4.120 0.023 0.000 0.277 169 V C -1.933 174.246 176.094 0.142 0.000 1.008 169 V CA -0.965 61.408 62.300 0.122 0.000 0.846 169 V CB 1.295 33.209 31.823 0.152 0.000 1.031 169 V HN 0.316 nan 8.190 nan 0.000 0.441 170 D N 4.542 125.014 120.400 0.119 0.000 2.198 170 D HA 0.628 5.281 4.640 0.023 0.000 0.245 170 D C -0.400 175.966 176.300 0.110 0.000 1.079 170 D CA 0.023 54.088 54.000 0.109 0.000 0.854 170 D CB 2.621 43.466 40.800 0.075 0.000 1.148 170 D HN 0.361 nan 8.370 nan 0.000 0.456 171 I N 2.831 123.472 120.570 0.119 0.000 2.465 171 I HA 0.342 4.526 4.170 0.023 0.000 0.291 171 I C 0.185 176.355 176.117 0.088 0.000 1.014 171 I CA -0.591 60.773 61.300 0.107 0.000 1.093 171 I CB 1.348 39.423 38.000 0.125 0.000 1.267 171 I HN 0.225 nan 8.210 nan 0.000 0.431 172 K N 3.909 124.350 120.400 0.068 0.000 2.533 172 K HA 0.826 5.160 4.320 0.023 0.000 0.284 172 K C -0.035 176.592 176.600 0.045 0.000 1.025 172 K CA -0.636 55.683 56.287 0.053 0.000 0.900 172 K CB 1.601 34.125 32.500 0.040 0.000 1.519 172 K HN 0.732 nan 8.250 nan 0.000 0.432 173 G N 0.307 109.128 108.800 0.036 0.000 2.601 173 G HA2 -0.205 3.769 3.960 0.023 0.000 0.252 173 G HA3 -0.205 3.769 3.960 0.023 0.000 0.252 173 G C 0.332 175.251 174.900 0.031 0.000 1.294 173 G CA 0.111 45.228 45.100 0.030 0.000 0.912 173 G HN 1.255 nan 8.290 nan 0.000 0.574 174 A N -0.311 122.526 122.820 0.028 0.000 2.604 174 A HA 0.540 4.874 4.320 0.023 0.000 0.248 174 A C 1.222 178.826 177.584 0.033 0.000 1.466 174 A CA 1.270 53.322 52.037 0.026 0.000 1.222 174 A CB -0.617 18.397 19.000 0.023 0.000 0.945 174 A HN 1.522 nan 8.150 nan 0.000 0.600 175 S N 1.656 117.380 115.700 0.039 0.000 4.120 175 S HA 0.046 4.530 4.470 0.023 0.000 0.196 175 S C 1.009 175.631 174.600 0.037 0.000 1.447 175 S CA -0.569 57.659 58.200 0.047 0.000 0.939 175 S CB -0.327 62.907 63.200 0.058 0.000 1.496 175 S HN 0.647 nan 8.310 nan 0.000 0.460 176 N N 2.263 120.979 118.700 0.027 0.000 2.192 176 N HA -0.092 4.662 4.740 0.023 0.000 0.188 176 N C 0.838 176.347 175.510 -0.002 0.000 1.013 176 N CA 1.112 54.167 53.050 0.008 0.000 0.863 176 N CB -0.087 38.404 38.487 0.007 0.000 0.990 176 N HN 0.648 nan 8.380 nan 0.000 0.430 177 T N -1.729 112.843 114.554 0.031 0.000 2.881 177 T HA 0.673 5.037 4.350 0.023 0.000 0.291 177 T C -0.565 174.179 174.700 0.074 0.000 0.990 177 T CA -0.807 61.328 62.100 0.058 0.000 0.976 177 T CB 1.959 70.882 68.868 0.091 0.000 0.970 177 T HN -0.217 nan 8.240 nan 0.000 0.438 178 V N 2.417 122.379 119.914 0.080 0.000 2.888 178 V HA 0.720 4.854 4.120 0.023 0.000 0.309 178 V C -0.324 175.796 176.094 0.042 0.000 1.114 178 V CA -0.813 61.525 62.300 0.063 0.000 0.940 178 V CB 2.577 34.421 31.823 0.034 0.000 1.021 178 V HN 1.081 nan 8.190 nan 0.000 0.426 179 T N 2.914 117.506 114.554 0.063 0.000 2.841 179 T HA 0.606 4.970 4.350 0.023 0.000 0.285 179 T C -0.733 174.041 174.700 0.123 0.000 0.991 179 T CA -0.424 61.711 62.100 0.059 0.000 0.966 179 T CB 1.654 70.542 68.868 0.033 0.000 0.962 179 T HN 0.387 nan 8.240 nan 0.000 0.438 180 V N 4.097 123.966 119.914 -0.076 0.000 2.326 180 V HA 0.673 4.806 4.120 0.023 0.000 0.281 180 V C -0.082 175.930 176.094 -0.138 0.000 1.015 180 V CA -0.656 61.598 62.300 -0.077 0.000 0.823 180 V CB 0.984 32.723 31.823 -0.141 0.000 1.009 180 V HN 1.055 nan 8.190 nan 0.000 0.436 181 S N 2.861 118.471 115.700 -0.150 0.000 2.569 181 S HA 0.716 5.200 4.470 0.023 0.000 0.280 181 S C -0.447 174.004 174.600 -0.248 0.000 1.111 181 S CA -0.704 57.272 58.200 -0.374 0.000 0.887 181 S CB 1.187 64.016 63.200 -0.618 0.000 1.095 181 S HN 0.689 nan 8.310 nan 0.000 0.476 182 Y N -0.326 119.742 120.300 -0.387 0.000 3.721 182 Y HA -0.226 4.338 4.550 0.024 0.000 0.218 182 Y C 0.175 175.866 175.900 -0.348 0.000 1.188 182 Y CA 0.711 58.536 58.100 -0.459 0.000 1.607 182 Y CB -2.060 35.764 38.460 -1.060 0.000 1.496 182 Y HN 0.700 nan 8.280 nan 0.000 0.626 183 N N 0.160 118.767 118.700 -0.154 0.000 2.487 183 N HA 0.213 4.967 4.740 0.023 0.000 0.292 183 N C -0.848 174.657 175.510 -0.008 0.000 1.108 183 N CA -0.562 52.441 53.050 -0.077 0.000 0.956 183 N CB 1.073 39.494 38.487 -0.110 0.000 1.176 183 N HN 0.126 nan 8.380 nan 0.000 0.484 184 Y N 2.585 122.836 120.300 -0.082 0.000 2.593 184 Y HA 0.445 5.009 4.550 0.022 0.000 0.331 184 Y C -0.752 175.126 175.900 -0.037 0.000 0.986 184 Y CA -1.206 56.855 58.100 -0.065 0.000 1.262 184 Y CB -0.139 38.327 38.460 0.009 0.000 1.098 184 Y HN 0.370 nan 8.280 nan 0.000 0.506 185 I N 7.868 128.363 120.570 -0.125 0.000 2.312 185 I HA 0.300 4.484 4.170 0.023 0.000 0.290 185 I C -0.889 175.128 176.117 -0.167 0.000 1.008 185 I CA -0.499 60.689 61.300 -0.187 0.000 1.226 185 I CB 0.704 38.641 38.000 -0.104 0.000 1.371 185 I HN 0.660 nan 8.210 nan 0.000 0.468 186 H N 2.527 121.378 119.070 -0.365 0.000 2.930 186 H HA 0.650 5.220 4.556 0.022 0.000 0.371 186 H C 0.246 175.467 175.328 -0.179 0.000 1.169 186 H CA -0.874 54.999 56.048 -0.291 0.000 1.157 186 H CB 1.657 31.134 29.762 -0.476 0.000 1.789 186 H HN 0.713 nan 8.280 nan 0.000 0.547 187 G N 0.789 109.568 108.800 -0.035 0.000 2.272 187 G HA2 -0.177 3.797 3.960 0.023 0.000 0.280 187 G HA3 -0.177 3.797 3.960 0.023 0.000 0.280 187 G C -0.650 174.151 174.900 -0.165 0.000 1.067 187 G CA 0.254 45.307 45.100 -0.078 0.000 0.902 187 G HN 0.663 nan 8.290 nan 0.000 0.500 188 V N 0.170 120.027 119.914 -0.096 0.000 2.531 188 V HA 0.423 4.557 4.120 0.023 0.000 0.301 188 V C 1.342 177.433 176.094 -0.006 0.000 1.034 188 V CA -0.113 62.134 62.300 -0.088 0.000 0.865 188 V CB 1.706 33.474 31.823 -0.091 0.000 0.995 188 V HN 0.363 nan 8.190 nan 0.000 0.424 189 K N 3.179 123.591 120.400 0.020 0.000 2.007 189 K HA 0.068 4.402 4.320 0.023 0.000 0.206 189 K C 0.314 176.929 176.600 0.026 0.000 1.047 189 K CA 1.127 57.434 56.287 0.034 0.000 0.937 189 K CB 0.208 32.737 32.500 0.047 0.000 0.718 189 K HN 0.528 nan 8.250 nan 0.000 0.438 190 K N 1.040 121.457 120.400 0.028 0.000 2.464 190 K HA 0.162 4.496 4.320 0.023 0.000 0.252 190 K C 0.541 177.164 176.600 0.038 0.000 1.000 190 K CA -0.434 55.871 56.287 0.029 0.000 0.951 190 K CB 2.176 34.692 32.500 0.026 0.000 1.183 190 K HN -0.147 nan 8.250 nan 0.000 0.445 191 V N 1.363 121.306 119.914 0.047 0.000 2.295 191 V HA -0.066 4.068 4.120 0.023 0.000 0.246 191 V C 0.998 177.147 176.094 0.092 0.000 1.049 191 V CA 1.548 63.895 62.300 0.078 0.000 1.024 191 V CB -0.360 31.531 31.823 0.113 0.000 0.648 191 V HN 0.967 nan 8.190 nan 0.000 0.447 192 G N -1.618 107.233 108.800 0.084 0.000 2.384 192 G HA2 0.426 4.400 3.960 0.023 0.000 0.300 192 G HA3 0.426 4.400 3.960 0.023 0.000 0.300 192 G C -1.475 173.487 174.900 0.104 0.000 1.582 192 G CA -0.895 44.268 45.100 0.106 0.000 0.875 192 G HN 0.123 nan 8.290 nan 0.000 0.628 193 L N 0.262 121.549 121.223 0.106 0.000 2.416 193 L HA 0.689 5.043 4.340 0.023 0.000 0.262 193 L C -0.242 176.715 176.870 0.144 0.000 1.093 193 L CA -0.699 54.204 54.840 0.104 0.000 0.801 193 L CB 1.603 43.709 42.059 0.079 0.000 1.191 193 L HN 0.563 nan 8.230 nan 0.000 0.459 194 D N 1.057 121.540 120.400 0.139 0.000 2.621 194 D HA 0.457 5.111 4.640 0.023 0.000 0.274 194 D C -0.502 175.867 176.300 0.115 0.000 1.215 194 D CA 0.064 54.160 54.000 0.160 0.000 0.810 194 D CB 0.660 41.590 40.800 0.218 0.000 1.248 194 D HN 0.737 nan 8.370 nan 0.000 0.517 195 G N 0.717 109.571 108.800 0.090 0.000 3.187 195 G HA2 0.013 3.987 3.960 0.023 0.000 0.682 195 G HA3 0.013 3.987 3.960 0.023 0.000 0.682 195 G C 0.676 175.610 174.900 0.057 0.000 1.266 195 G CA -0.104 45.037 45.100 0.068 0.000 0.902 195 G HN 0.480 nan 8.290 nan 0.000 0.589 196 S N -0.544 115.181 115.700 0.041 0.000 2.528 196 S HA 0.552 5.036 4.470 0.023 0.000 0.219 196 S C 1.216 175.831 174.600 0.024 0.000 0.985 196 S CA 1.334 59.552 58.200 0.029 0.000 0.914 196 S CB 0.091 63.301 63.200 0.017 0.000 0.776 196 S HN 2.382 nan 8.310 nan 0.000 0.526 197 S N -0.637 115.080 115.700 0.027 0.000 2.661 197 S HA 0.500 4.984 4.470 0.023 0.000 0.268 197 S C 0.445 175.061 174.600 0.026 0.000 1.162 197 S CA -0.183 58.031 58.200 0.023 0.000 0.817 197 S CB 0.672 63.879 63.200 0.012 0.000 1.141 197 S HN -0.047 nan 8.310 nan 0.000 0.477 198 S N 1.257 116.970 115.700 0.021 0.000 2.400 198 S HA -0.090 4.394 4.470 0.023 0.000 0.232 198 S C 1.888 176.496 174.600 0.013 0.000 1.025 198 S CA 1.743 59.954 58.200 0.018 0.000 0.993 198 S CB -0.665 62.541 63.200 0.010 0.000 0.808 198 S HN 0.945 nan 8.310 nan 0.000 0.478 199 S N 0.657 116.363 115.700 0.011 0.000 2.478 199 S HA 0.058 4.541 4.470 0.023 0.000 0.222 199 S C 0.709 175.316 174.600 0.012 0.000 1.008 199 S CA 0.206 58.410 58.200 0.008 0.000 0.928 199 S CB -0.207 62.995 63.200 0.004 0.000 0.781 199 S HN 0.288 nan 8.310 nan 0.000 0.518 200 D N 3.594 124.005 120.400 0.018 0.000 2.994 200 D HA 0.173 4.826 4.640 0.023 0.000 0.240 200 D C 0.106 176.423 176.300 0.030 0.000 1.195 200 D CA -0.006 54.008 54.000 0.023 0.000 0.957 200 D CB -0.342 40.473 40.800 0.026 0.000 1.105 200 D HN 0.508 nan 8.370 nan 0.000 0.477 201 T N -1.992 112.577 114.554 0.024 0.000 2.922 201 T HA 0.769 5.133 4.350 0.023 0.000 0.285 201 T C 0.724 175.438 174.700 0.023 0.000 1.005 201 T CA -0.074 62.042 62.100 0.028 0.000 1.061 201 T CB 2.028 70.908 68.868 0.020 0.000 1.007 201 T HN 0.301 nan 8.240 nan 0.000 0.502 202 G N 1.001 109.818 108.800 0.028 0.000 2.298 202 G HA2 0.346 4.319 3.960 0.023 0.000 0.309 202 G HA3 0.346 4.319 3.960 0.023 0.000 0.309 202 G C -1.023 173.887 174.900 0.017 0.000 1.279 202 G CA -0.534 44.574 45.100 0.014 0.000 1.042 202 G HN 1.056 nan 8.290 nan 0.000 0.480 203 R N -1.655 118.840 120.500 -0.010 0.000 3.379 203 R HA -0.132 4.222 4.340 0.023 0.000 0.456 203 R C -0.800 175.451 176.300 -0.081 0.000 0.806 203 R CA 0.738 56.823 56.100 -0.026 0.000 1.389 203 R CB -1.052 29.259 30.300 0.019 0.000 2.121 203 R HN 0.838 nan 8.270 nan 0.000 0.499 204 N N 1.114 119.704 118.700 -0.183 0.000 2.524 204 N HA 0.503 5.256 4.740 0.023 0.000 0.261 204 N C -0.898 174.468 175.510 -0.240 0.000 0.998 204 N CA -0.560 52.204 53.050 -0.477 0.000 0.915 204 N CB 1.303 39.151 38.487 -1.066 0.000 1.187 204 N HN 0.221 nan 8.380 nan 0.000 0.507 205 I N 1.133 121.746 120.570 0.072 0.000 2.569 205 I HA 0.391 4.575 4.170 0.023 0.000 0.296 205 I C -0.289 176.059 176.117 0.384 0.000 1.028 205 I CA -0.656 60.760 61.300 0.193 0.000 1.082 205 I CB 2.282 40.330 38.000 0.079 0.000 1.264 205 I HN 0.282 nan 8.210 nan 0.000 0.429 206 T N 4.302 118.974 114.554 0.196 0.000 2.809 206 T HA 0.483 4.846 4.350 0.023 0.000 0.284 206 T C -1.059 173.577 174.700 -0.107 0.000 0.992 206 T CA -0.441 61.758 62.100 0.165 0.000 0.957 206 T CB 0.524 69.432 68.868 0.066 0.000 0.942 206 T HN 0.176 nan 8.240 nan 0.000 0.439 207 Y N 3.617 123.983 120.300 0.110 0.000 2.356 207 Y HA 0.474 5.039 4.550 0.025 0.000 0.334 207 Y C 0.564 176.387 175.900 -0.129 0.000 0.958 207 Y CA -0.937 57.186 58.100 0.038 0.000 1.196 207 Y CB 0.631 39.178 38.460 0.147 0.000 1.137 207 Y HN 0.801 nan 8.280 nan 0.000 0.485 208 H N -1.425 117.488 119.070 -0.262 0.000 2.806 208 H HA 0.500 5.070 4.556 0.023 0.000 0.367 208 H C -0.646 174.393 175.328 -0.482 0.000 1.136 208 H CA -1.654 54.012 56.048 -0.637 0.000 1.178 208 H CB 0.869 29.861 29.762 -1.283 0.000 1.718 208 H HN 0.673 nan 8.280 nan 0.000 0.540 209 H N -0.393 118.368 119.070 -0.516 0.000 2.899 209 H HA -0.194 4.376 4.556 0.024 0.000 0.282 209 H C -0.612 174.364 175.328 -0.587 0.000 1.198 209 H CA 0.938 56.587 56.048 -0.665 0.000 1.140 209 H CB -1.541 27.438 29.762 -1.306 0.000 1.317 209 H HN 0.740 nan 8.280 nan 0.000 0.375 210 N N 0.615 119.095 118.700 -0.368 0.000 2.524 210 N HA 0.181 4.934 4.740 0.023 0.000 0.283 210 N C -0.518 174.794 175.510 -0.330 0.000 1.142 210 N CA -0.353 52.456 53.050 -0.402 0.000 0.984 210 N CB 1.172 39.294 38.487 -0.607 0.000 1.155 210 N HN 0.158 nan 8.380 nan 0.000 0.467 211 Y N 2.683 122.751 120.300 -0.386 0.000 2.356 211 Y HA 0.332 4.896 4.550 0.022 0.000 0.334 211 Y C -1.434 174.394 175.900 -0.119 0.000 0.958 211 Y CA -1.473 56.508 58.100 -0.199 0.000 1.196 211 Y CB -0.168 38.212 38.460 -0.133 0.000 1.137 211 Y HN 0.369 nan 8.280 nan 0.000 0.485 212 Y N 4.871 125.260 120.300 0.148 0.000 2.331 212 Y HA 0.408 4.973 4.550 0.025 0.000 0.338 212 Y C 0.009 175.926 175.900 0.028 0.000 0.992 212 Y CA -0.635 57.491 58.100 0.044 0.000 1.121 212 Y CB 1.520 40.039 38.460 0.099 0.000 1.184 212 Y HN 0.628 nan 8.280 nan 0.000 0.469 213 N N 2.380 121.137 118.700 0.096 0.000 2.397 213 N HA 0.241 4.995 4.740 0.023 0.000 0.291 213 N C -1.677 173.887 175.510 0.091 0.000 1.065 213 N CA -0.518 52.576 53.050 0.074 0.000 0.884 213 N CB 1.129 39.569 38.487 -0.078 0.000 1.551 213 N HN 0.608 nan 8.380 nan 0.000 0.487 214 D N 1.689 122.150 120.400 0.102 0.000 2.848 214 D HA -0.148 4.506 4.640 0.023 0.000 0.245 214 D C -1.274 175.069 176.300 0.072 0.000 1.122 214 D CA 1.234 55.283 54.000 0.083 0.000 0.769 214 D CB -0.962 39.885 40.800 0.078 0.000 1.025 214 D HN 0.375 nan 8.370 nan 0.000 0.423 215 V N -0.725 119.235 119.914 0.077 0.000 2.823 215 V HA 0.670 4.804 4.120 0.023 0.000 0.312 215 V C 1.019 177.137 176.094 0.039 0.000 1.072 215 V CA -0.376 61.961 62.300 0.061 0.000 0.937 215 V CB 1.977 33.857 31.823 0.094 0.000 1.013 215 V HN 0.140 nan 8.190 nan 0.000 0.430 216 N N 2.041 120.758 118.700 0.028 0.000 2.349 216 N HA 0.503 5.257 4.740 0.023 0.000 0.180 216 N C 0.302 175.815 175.510 0.004 0.000 1.024 216 N CA 1.126 54.185 53.050 0.016 0.000 0.869 216 N CB 0.454 38.952 38.487 0.018 0.000 1.022 216 N HN 1.261 nan 8.380 nan 0.000 0.433 217 A N -1.103 121.721 122.820 0.006 0.000 2.557 217 A HA 0.679 5.013 4.320 0.023 0.000 0.292 217 A C -1.165 176.419 177.584 -0.001 0.000 1.139 217 A CA -0.698 51.341 52.037 0.004 0.000 0.665 217 A CB 0.766 19.790 19.000 0.039 0.000 1.285 217 A HN 0.259 nan 8.150 nan 0.000 0.433 218 R N -1.311 119.188 120.500 -0.001 0.000 2.958 218 R HA -0.137 4.217 4.340 0.023 0.000 0.277 218 R C -1.345 174.920 176.300 -0.059 0.000 0.940 218 R CA 0.422 56.520 56.100 -0.004 0.000 0.664 218 R CB -2.009 28.310 30.300 0.032 0.000 1.551 218 R HN 0.456 nan 8.270 nan 0.000 0.455 219 L N 1.146 122.283 121.223 -0.143 0.000 3.168 219 L HA 0.312 4.666 4.340 0.023 0.000 0.277 219 L C -1.672 174.974 176.870 -0.373 0.000 1.308 219 L CA -0.972 53.702 54.840 -0.276 0.000 0.976 219 L CB 0.632 42.445 42.059 -0.411 0.000 1.383 219 L HN 0.276 nan 8.230 nan 0.000 0.572 220 P HA 0.237 nan 4.420 nan 0.000 0.307 220 P C -0.794 176.491 177.300 -0.025 0.000 1.307 220 P CA -0.792 62.227 63.100 -0.136 0.000 0.814 220 P CB 1.967 33.634 31.700 -0.055 0.000 1.311 221 L N 0.708 121.955 121.223 0.040 0.000 2.282 221 L HA 0.291 4.644 4.340 0.023 0.000 0.287 221 L C 0.295 177.225 176.870 0.099 0.000 1.075 221 L CA -0.391 54.495 54.840 0.077 0.000 0.839 221 L CB -0.091 42.023 42.059 0.091 0.000 1.219 221 L HN 0.349 nan 8.230 nan 0.000 0.434 222 Q N 5.552 125.418 119.800 0.110 0.000 2.257 222 Q HA 0.386 4.740 4.340 0.023 0.000 0.255 222 Q C -1.021 175.054 176.000 0.124 0.000 0.920 222 Q CA -0.657 55.226 55.803 0.134 0.000 0.927 222 Q CB 1.057 29.892 28.738 0.160 0.000 1.229 222 Q HN 0.631 nan 8.270 nan 0.000 0.433 223 R N 3.083 123.650 120.500 0.111 0.000 2.352 223 R HA 0.440 4.793 4.340 0.023 0.000 0.304 223 R C -0.001 176.346 176.300 0.078 0.000 1.104 223 R CA 0.180 56.333 56.100 0.088 0.000 0.991 223 R CB 1.365 31.709 30.300 0.073 0.000 1.140 223 R HN 1.037 nan 8.270 nan 0.000 0.540 224 G N 1.757 110.603 108.800 0.077 0.000 2.697 224 G HA2 -0.029 3.945 3.960 0.023 0.000 0.240 224 G HA3 -0.029 3.945 3.960 0.023 0.000 0.240 224 G C 0.397 175.343 174.900 0.076 0.000 1.346 224 G CA -0.330 44.807 45.100 0.062 0.000 0.887 224 G HN 1.050 nan 8.290 nan 0.000 0.569 225 G N -2.025 106.803 108.800 0.047 0.000 2.645 225 G HA2 0.167 4.141 3.960 0.023 0.000 0.246 225 G HA3 0.167 4.141 3.960 0.023 0.000 0.246 225 G C -0.111 174.834 174.900 0.075 0.000 1.322 225 G CA 0.309 45.431 45.100 0.037 0.000 0.898 225 G HN 1.699 nan 8.290 nan 0.000 0.573 226 L N -0.896 120.378 121.223 0.084 0.000 2.386 226 L HA 0.718 5.072 4.340 0.023 0.000 0.271 226 L C -0.200 176.897 176.870 0.379 0.000 0.993 226 L CA -1.138 53.843 54.840 0.235 0.000 0.819 226 L CB 2.256 44.356 42.059 0.068 0.000 1.294 226 L HN 0.523 nan 8.230 nan 0.000 0.414 227 V N 1.376 121.627 119.914 0.561 0.000 2.577 227 V HA 0.312 4.445 4.120 0.023 0.000 0.303 227 V C -0.920 175.491 176.094 0.528 0.000 1.042 227 V CA -0.503 62.118 62.300 0.535 0.000 0.872 227 V CB 2.022 34.108 31.823 0.438 0.000 0.998 227 V HN 0.718 nan 8.190 nan 0.000 0.423 228 H N 4.058 123.399 119.070 0.452 0.000 2.595 228 H HA 0.746 5.315 4.556 0.023 0.000 0.313 228 H C -0.342 175.174 175.328 0.312 0.000 1.023 228 H CA -0.567 55.624 56.048 0.239 0.000 1.218 228 H CB 1.343 31.270 29.762 0.274 0.000 1.403 228 H HN 0.798 nan 8.280 nan 0.000 0.477 229 A N 6.079 129.131 122.820 0.387 0.000 2.285 229 A HA 0.386 4.720 4.320 0.023 0.000 0.310 229 A C -1.593 176.131 177.584 0.233 0.000 1.266 229 A CA -0.619 51.587 52.037 0.282 0.000 0.832 229 A CB -0.131 19.061 19.000 0.320 0.000 1.163 229 A HN 0.744 nan 8.150 nan 0.000 0.499 230 Y N -0.103 120.157 120.300 -0.066 0.000 2.524 230 Y HA 0.579 5.143 4.550 0.023 0.000 0.347 230 Y C 0.105 175.888 175.900 -0.195 0.000 1.005 230 Y CA -1.190 56.853 58.100 -0.096 0.000 1.025 230 Y CB 1.000 39.359 38.460 -0.168 0.000 1.275 230 Y HN 0.776 nan 8.280 nan 0.000 0.460 231 N N 1.497 120.161 118.700 -0.059 0.000 2.725 231 N HA -0.258 4.496 4.740 0.023 0.000 0.249 231 N C -1.204 174.069 175.510 -0.396 0.000 1.103 231 N CA 0.580 53.449 53.050 -0.302 0.000 0.707 231 N CB -0.619 37.439 38.487 -0.715 0.000 1.043 231 N HN 0.704 nan 8.380 nan 0.000 0.553 232 N N 0.877 119.384 118.700 -0.321 0.000 2.492 232 N HA 0.389 5.143 4.740 0.023 0.000 0.289 232 N C -0.611 174.616 175.510 -0.473 0.000 1.133 232 N CA -0.374 52.409 53.050 -0.445 0.000 0.961 232 N CB 1.765 39.876 38.487 -0.627 0.000 1.186 232 N HN 0.068 nan 8.380 nan 0.000 0.493 233 L N 2.787 123.793 121.223 -0.361 0.000 2.295 233 L HA 0.366 4.720 4.340 0.023 0.000 0.281 233 L C -1.571 175.275 176.870 -0.039 0.000 1.018 233 L CA -0.583 54.161 54.840 -0.160 0.000 0.841 233 L CB -0.153 41.799 42.059 -0.178 0.000 1.218 233 L HN 0.355 nan 8.230 nan 0.000 0.424 234 Y N 3.392 123.741 120.300 0.083 0.000 2.434 234 Y HA 0.612 5.177 4.550 0.025 0.000 0.341 234 Y C 0.606 176.614 175.900 0.179 0.000 0.965 234 Y CA -0.584 57.574 58.100 0.096 0.000 1.205 234 Y CB 1.229 39.607 38.460 -0.137 0.000 1.121 234 Y HN 0.642 nan 8.280 nan 0.000 0.507 235 T N -0.123 114.649 114.554 0.363 0.000 2.900 235 T HA 0.383 4.747 4.350 0.023 0.000 0.295 235 T C -0.362 174.468 174.700 0.216 0.000 1.044 235 T CA -1.191 61.084 62.100 0.292 0.000 0.995 235 T CB 1.360 70.413 68.868 0.308 0.000 1.072 235 T HN 0.621 nan 8.240 nan 0.000 0.473 236 N N 0.956 119.751 118.700 0.158 0.000 2.696 236 N HA -0.129 4.625 4.740 0.023 0.000 0.256 236 N C -0.826 174.736 175.510 0.086 0.000 1.031 236 N CA 0.386 53.500 53.050 0.107 0.000 0.730 236 N CB -1.044 37.507 38.487 0.107 0.000 0.894 236 N HN 0.753 nan 8.380 nan 0.000 0.544 237 I N 1.001 121.607 120.570 0.060 0.000 2.304 237 I HA 0.065 4.249 4.170 0.023 0.000 0.291 237 I C 1.804 177.913 176.117 -0.014 0.000 1.018 237 I CA -0.219 61.094 61.300 0.021 0.000 1.260 237 I CB 1.180 39.174 38.000 -0.010 0.000 1.390 237 I HN 0.180 nan 8.210 nan 0.000 0.475 238 T N 0.546 115.099 114.554 -0.002 0.000 3.107 238 T HA 0.198 4.561 4.350 0.023 0.000 0.249 238 T C 1.131 175.818 174.700 -0.022 0.000 1.096 238 T CA 0.461 62.555 62.100 -0.009 0.000 1.012 238 T CB 0.424 69.301 68.868 0.015 0.000 0.977 238 T HN 0.713 nan 8.240 nan 0.000 0.527 239 G N 1.054 109.837 108.800 -0.029 0.000 2.682 239 G HA2 0.509 4.482 3.960 0.023 0.000 0.200 239 G HA3 0.509 4.482 3.960 0.023 0.000 0.200 239 G C 0.098 174.972 174.900 -0.042 0.000 1.179 239 G CA 0.322 45.411 45.100 -0.019 0.000 0.718 239 G HN 0.934 nan 8.290 nan 0.000 0.685 240 S N -1.664 114.004 115.700 -0.054 0.000 2.597 240 S HA 0.653 5.137 4.470 0.023 0.000 0.274 240 S C 0.126 174.658 174.600 -0.112 0.000 1.132 240 S CA 0.134 58.279 58.200 -0.092 0.000 0.835 240 S CB 1.218 64.388 63.200 -0.050 0.000 1.092 240 S HN 0.924 nan 8.310 nan 0.000 0.457 241 G N 0.303 109.002 108.800 -0.169 0.000 3.223 241 G HA2 0.515 4.489 3.960 0.023 0.000 0.198 241 G HA3 0.515 4.489 3.960 0.023 0.000 0.198 241 G C -0.648 174.134 174.900 -0.197 0.000 1.980 241 G CA -0.744 44.225 45.100 -0.218 0.000 0.828 241 G HN 0.654 nan 8.290 nan 0.000 0.680 242 L N 1.861 122.945 121.223 -0.232 0.000 2.433 242 L HA 0.291 4.645 4.340 0.023 0.000 0.275 242 L C -0.132 176.677 176.870 -0.102 0.000 1.128 242 L CA -0.213 54.529 54.840 -0.162 0.000 0.875 242 L CB 0.674 42.640 42.059 -0.156 0.000 1.171 242 L HN 0.259 nan 8.230 nan 0.000 0.463 243 N N 3.054 121.740 118.700 -0.024 0.000 2.558 243 N HA 0.240 4.994 4.740 0.023 0.000 0.242 243 N C -1.199 174.377 175.510 0.111 0.000 0.979 243 N CA -0.374 52.697 53.050 0.035 0.000 0.931 243 N CB 1.178 39.692 38.487 0.045 0.000 1.122 243 N HN 0.223 nan 8.380 nan 0.000 0.508 244 V N 5.089 125.118 119.914 0.192 0.000 2.353 244 V HA 0.419 4.552 4.120 0.023 0.000 0.264 244 V C 0.774 177.005 176.094 0.228 0.000 1.049 244 V CA -0.377 62.070 62.300 0.244 0.000 0.896 244 V CB -0.069 31.978 31.823 0.373 0.000 1.025 244 V HN 0.445 nan 8.190 nan 0.000 0.475 245 R N 2.901 123.502 120.500 0.168 0.000 2.939 245 R HA 0.521 4.875 4.340 0.023 0.000 0.254 245 R C -0.506 175.848 176.300 0.090 0.000 1.123 245 R CA -0.986 55.194 56.100 0.134 0.000 1.020 245 R CB 0.859 31.233 30.300 0.123 0.000 1.206 245 R HN 0.479 nan 8.270 nan 0.000 0.491 246 Q N 1.838 121.665 119.800 0.045 0.000 2.439 246 Q HA -0.255 4.099 4.340 0.023 0.000 0.325 246 Q C -0.676 175.335 176.000 0.019 0.000 1.372 246 Q CA 0.640 56.452 55.803 0.015 0.000 0.909 246 Q CB -1.747 27.006 28.738 0.024 0.000 1.167 246 Q HN 0.865 nan 8.270 nan 0.000 0.418 247 N N -2.724 115.985 118.700 0.015 0.000 2.714 247 N HA -0.195 4.559 4.740 0.023 0.000 0.250 247 N C 0.572 176.107 175.510 0.042 0.000 1.117 247 N CA 1.379 54.438 53.050 0.015 0.000 0.719 247 N CB -1.105 37.376 38.487 -0.011 0.000 1.081 247 N HN 0.637 nan 8.380 nan 0.000 0.557 248 G N -0.058 108.789 108.800 0.078 0.000 2.569 248 G HA2 0.343 4.317 3.960 0.023 0.000 0.249 248 G HA3 0.343 4.317 3.960 0.023 0.000 0.249 248 G C -0.027 174.959 174.900 0.144 0.000 1.216 248 G CA -0.191 44.975 45.100 0.111 0.000 0.845 248 G HN 0.231 nan 8.290 nan 0.000 0.568 249 Q N -0.736 119.179 119.800 0.191 0.000 2.337 249 Q HA 0.609 4.963 4.340 0.023 0.000 0.266 249 Q C -0.469 175.809 176.000 0.463 0.000 1.023 249 Q CA -0.664 55.308 55.803 0.282 0.000 0.829 249 Q CB 2.377 31.251 28.738 0.226 0.000 1.306 249 Q HN 0.717 nan 8.270 nan 0.000 0.449 250 A N 2.084 125.158 122.820 0.424 0.000 2.414 250 A HA 0.686 5.020 4.320 0.023 0.000 0.306 250 A C -1.800 175.798 177.584 0.024 0.000 1.054 250 A CA -0.579 51.635 52.037 0.296 0.000 0.724 250 A CB 1.261 20.425 19.000 0.273 0.000 1.267 250 A HN 0.552 nan 8.150 nan 0.000 0.418 251 L N 3.158 124.137 121.223 -0.407 0.000 2.295 251 L HA 0.634 4.988 4.340 0.023 0.000 0.281 251 L C -1.182 175.665 176.870 -0.039 0.000 1.018 251 L CA -0.173 54.376 54.840 -0.485 0.000 0.841 251 L CB 0.462 41.785 42.059 -1.226 0.000 1.218 251 L HN 0.542 nan 8.230 nan 0.000 0.424 252 I N 5.790 126.399 120.570 0.065 0.000 2.347 252 I HA 0.344 4.528 4.170 0.023 0.000 0.283 252 I C -0.321 175.931 176.117 0.224 0.000 1.058 252 I CA -0.318 61.091 61.300 0.182 0.000 1.202 252 I CB 0.713 38.794 38.000 0.135 0.000 1.386 252 I HN 0.655 nan 8.210 nan 0.000 0.475 253 E N 5.341 125.708 120.200 0.277 0.000 2.272 253 E HA 0.425 4.789 4.350 0.023 0.000 0.269 253 E C -0.589 176.175 176.600 0.272 0.000 0.877 253 E CA -0.874 55.687 56.400 0.268 0.000 0.755 253 E CB 1.321 31.166 29.700 0.242 0.000 1.192 253 E HN 0.419 nan 8.360 nan 0.000 0.422 254 N N 1.671 120.514 118.700 0.238 0.000 2.740 254 N HA -0.160 4.594 4.740 0.023 0.000 0.248 254 N C -1.396 174.212 175.510 0.162 0.000 1.062 254 N CA 0.846 54.014 53.050 0.195 0.000 0.704 254 N CB -1.392 37.201 38.487 0.175 0.000 0.968 254 N HN 0.616 nan 8.380 nan 0.000 0.547 255 N N -0.452 118.355 118.700 0.178 0.000 2.443 255 N HA 0.381 5.135 4.740 0.023 0.000 0.293 255 N C -0.623 174.921 175.510 0.056 0.000 1.159 255 N CA -0.312 52.770 53.050 0.052 0.000 0.904 255 N CB 1.273 39.761 38.487 0.001 0.000 1.214 255 N HN 0.230 nan 8.380 nan 0.000 0.513 256 W N 2.575 123.742 121.300 -0.222 0.000 2.361 256 W HA 0.438 5.112 4.660 0.025 0.000 0.314 256 W C -1.839 174.564 176.519 -0.194 0.000 1.041 256 W CA -0.579 56.665 57.345 -0.168 0.000 1.241 256 W CB 0.287 29.654 29.460 -0.154 0.000 1.279 256 W HN 0.367 nan 8.180 nan 0.000 0.436 257 F N 3.920 123.711 119.950 -0.265 0.000 2.450 257 F HA 0.448 4.990 4.527 0.025 0.000 0.332 257 F C 0.155 175.806 175.800 -0.248 0.000 1.093 257 F CA -0.645 57.293 58.000 -0.104 0.000 1.003 257 F CB 1.944 40.837 39.000 -0.178 0.000 1.151 257 F HN 0.284 nan 8.300 nan 0.000 0.474 258 E N 2.028 122.354 120.200 0.210 0.000 2.381 258 E HA 0.227 4.591 4.350 0.023 0.000 0.286 258 E C -1.433 175.272 176.600 0.175 0.000 0.960 258 E CA -0.868 55.657 56.400 0.209 0.000 0.793 258 E CB 1.132 31.075 29.700 0.406 0.000 1.225 258 E HN 0.617 nan 8.360 nan 0.000 0.420 259 K N 0.467 120.934 120.400 0.112 0.000 3.653 259 K HA -0.183 4.151 4.320 0.023 0.000 0.275 259 K C -1.137 175.472 176.600 0.016 0.000 0.962 259 K CA 0.903 57.224 56.287 0.057 0.000 0.773 259 K CB -1.691 30.864 32.500 0.092 0.000 1.463 259 K HN 0.401 nan 8.250 nan 0.000 0.450 260 A N 1.452 124.231 122.820 -0.067 0.000 2.393 260 A HA 0.745 5.079 4.320 0.023 0.000 0.306 260 A C -0.193 177.208 177.584 -0.305 0.000 1.050 260 A CA -0.849 51.108 52.037 -0.132 0.000 0.724 260 A CB 1.062 20.010 19.000 -0.086 0.000 1.248 260 A HN 0.340 nan 8.150 nan 0.000 0.424 261 I N 2.146 122.550 120.570 -0.278 0.000 2.336 261 I HA 0.249 4.432 4.170 0.023 0.000 0.292 261 I C -0.196 175.671 176.117 -0.417 0.000 0.991 261 I CA -0.622 60.464 61.300 -0.358 0.000 1.227 261 I CB 1.033 38.914 38.000 -0.199 0.000 1.366 261 I HN 0.709 nan 8.210 nan 0.000 0.466 262 N N 5.541 123.845 118.700 -0.659 0.000 2.696 262 N HA -0.141 4.613 4.740 0.023 0.000 0.256 262 N C -1.744 173.506 175.510 -0.433 0.000 1.031 262 N CA 0.282 53.043 53.050 -0.482 0.000 0.730 262 N CB -0.793 37.621 38.487 -0.122 0.000 0.894 262 N HN 0.507 nan 8.380 nan 0.000 0.544 263 P HA -0.126 nan 4.420 nan 0.000 0.216 263 P C 0.349 177.430 177.300 -0.365 0.000 1.150 263 P CA 1.169 64.000 63.100 -0.448 0.000 0.837 263 P CB 0.483 31.823 31.700 -0.601 0.000 0.786 264 V N -0.947 118.789 119.914 -0.296 0.000 2.525 264 V HA 0.531 4.665 4.120 0.023 0.000 0.299 264 V C -0.055 175.794 176.094 -0.408 0.000 1.034 264 V CA -0.288 61.715 62.300 -0.496 0.000 0.863 264 V CB 1.727 33.005 31.823 -0.908 0.000 0.999 264 V HN 0.083 nan 8.190 nan 0.000 0.423 265 T N 2.239 116.592 114.554 -0.334 0.000 2.711 265 T HA 0.632 4.996 4.350 0.023 0.000 0.302 265 T C -1.520 173.273 174.700 0.156 0.000 1.373 265 T CA -0.229 61.843 62.100 -0.047 0.000 1.000 265 T CB 2.116 71.004 68.868 0.033 0.000 1.483 265 T HN 0.697 nan 8.240 nan 0.000 0.499 266 S N 0.878 116.726 115.700 0.247 0.000 2.571 266 S HA 0.595 5.079 4.470 0.023 0.000 0.238 266 S C -0.871 173.856 174.600 0.210 0.000 1.153 266 S CA -0.740 57.629 58.200 0.281 0.000 1.141 266 S CB -0.129 63.318 63.200 0.411 0.000 1.133 266 S HN 0.863 nan 8.310 nan 0.000 0.464 267 R N 2.175 122.680 120.500 0.009 0.000 2.817 267 R HA 0.672 5.025 4.340 0.023 0.000 0.268 267 R C -0.803 175.368 176.300 -0.214 0.000 1.027 267 R CA -0.839 55.177 56.100 -0.140 0.000 0.928 267 R CB 0.365 30.365 30.300 -0.501 0.000 1.228 267 R HN 0.358 nan 8.270 nan 0.000 0.469 268 Y N -2.104 118.287 120.300 0.152 0.000 4.679 268 Y HA -0.221 4.342 4.550 0.021 0.000 0.306 268 Y C 0.264 176.212 175.900 0.080 0.000 0.935 268 Y CA 1.049 59.206 58.100 0.094 0.000 1.582 268 Y CB -1.902 36.595 38.460 0.062 0.000 0.884 268 Y HN 0.793 nan 8.280 nan 0.000 0.411 269 D N -0.815 119.712 120.400 0.211 0.000 2.431 269 D HA 0.359 5.013 4.640 0.023 0.000 0.227 269 D C 2.165 178.504 176.300 0.066 0.000 1.030 269 D CA 1.609 55.673 54.000 0.106 0.000 0.897 269 D CB 0.139 40.962 40.800 0.038 0.000 1.058 269 D HN 0.467 nan 8.370 nan 0.000 0.500 270 G N 1.833 110.707 108.800 0.123 0.000 2.184 270 G HA2 -0.296 3.678 3.960 0.023 0.000 0.264 270 G HA3 -0.296 3.678 3.960 0.023 0.000 0.264 270 G C 0.361 175.195 174.900 -0.109 0.000 0.975 270 G CA 1.131 46.308 45.100 0.127 0.000 0.642 270 G HN 0.557 nan 8.290 nan 0.000 0.536 271 K N -2.247 117.899 120.400 -0.424 0.000 2.617 271 K HA 0.555 4.889 4.320 0.023 0.000 0.293 271 K C -0.005 176.119 176.600 -0.794 0.000 1.034 271 K CA -0.441 55.393 56.287 -0.755 0.000 0.884 271 K CB 0.084 32.386 32.500 -0.329 0.000 1.541 271 K HN 0.180 nan 8.250 nan 0.000 0.409 272 N N 0.298 118.603 118.700 -0.659 0.000 2.714 272 N HA -0.158 4.596 4.740 0.023 0.000 0.253 272 N C -1.195 174.138 175.510 -0.294 0.000 1.024 272 N CA 0.947 53.781 53.050 -0.360 0.000 0.726 272 N CB -1.289 37.084 38.487 -0.190 0.000 0.908 272 N HN 0.422 nan 8.380 nan 0.000 0.542 273 F N 0.627 120.558 119.950 -0.031 0.000 2.563 273 F HA 0.307 4.850 4.527 0.026 0.000 0.363 273 F C 2.000 177.763 175.800 -0.062 0.000 1.123 273 F CA 0.126 58.102 58.000 -0.040 0.000 1.307 273 F CB 0.235 39.183 39.000 -0.086 0.000 1.115 273 F HN 0.099 nan 8.300 nan 0.000 0.592 274 G N 0.594 109.495 108.800 0.168 0.000 2.588 274 G HA2 0.553 4.527 3.960 0.023 0.000 0.281 274 G HA3 0.553 4.527 3.960 0.023 0.000 0.281 274 G C -0.517 174.336 174.900 -0.079 0.000 1.236 274 G CA -0.355 44.798 45.100 0.088 0.000 0.969 274 G HN 0.781 nan 8.290 nan 0.000 0.504 275 T N -2.819 111.692 114.554 -0.072 0.000 2.930 275 T HA 0.725 5.089 4.350 0.023 0.000 0.290 275 T C -1.220 173.472 174.700 -0.012 0.000 1.052 275 T CA -0.842 61.080 62.100 -0.297 0.000 1.017 275 T CB 1.898 70.651 68.868 -0.193 0.000 1.137 275 T HN 1.092 nan 8.240 nan 0.000 0.511 276 W N -0.618 120.681 121.300 -0.003 0.000 3.217 276 W HA 0.714 5.387 4.660 0.022 0.000 0.323 276 W C -2.290 174.194 176.519 -0.058 0.000 1.216 276 W CA -1.410 55.918 57.345 -0.028 0.000 1.194 276 W CB 0.793 30.197 29.460 -0.093 0.000 1.397 276 W HN 0.505 nan 8.180 nan 0.000 0.537 277 V N 3.731 123.772 119.914 0.212 0.000 2.378 277 V HA 0.449 4.583 4.120 0.023 0.000 0.288 277 V C -0.230 175.909 176.094 0.075 0.000 1.016 277 V CA -0.899 61.465 62.300 0.106 0.000 0.840 277 V CB 1.033 32.900 31.823 0.073 0.000 0.994 277 V HN 0.563 nan 8.190 nan 0.000 0.431 278 L N 6.531 127.775 121.223 0.036 0.000 2.296 278 L HA 0.731 5.085 4.340 0.023 0.000 0.286 278 L C -0.167 176.753 176.870 0.082 0.000 1.023 278 L CA -0.403 54.427 54.840 -0.017 0.000 0.812 278 L CB 1.347 43.220 42.059 -0.310 0.000 1.223 278 L HN 0.730 nan 8.230 nan 0.000 0.421 279 K N 1.386 121.876 120.400 0.150 0.000 2.561 279 K HA 0.578 4.912 4.320 0.023 0.000 0.254 279 K C 0.195 176.910 176.600 0.191 0.000 0.942 279 K CA -0.341 56.043 56.287 0.161 0.000 0.818 279 K CB 1.802 34.368 32.500 0.110 0.000 1.306 279 K HN 0.579 nan 8.250 nan 0.000 0.435 280 G N 1.880 110.790 108.800 0.184 0.000 2.168 280 G HA2 -0.272 3.702 3.960 0.023 0.000 0.263 280 G HA3 -0.272 3.702 3.960 0.023 0.000 0.263 280 G C -0.396 174.619 174.900 0.192 0.000 0.977 280 G CA 0.270 45.470 45.100 0.168 0.000 0.659 280 G HN 0.717 nan 8.290 nan 0.000 0.533 281 N N 0.634 119.491 118.700 0.262 0.000 2.381 281 N HA 0.126 4.880 4.740 0.023 0.000 0.254 281 N C 1.639 177.203 175.510 0.089 0.000 1.264 281 N CA 0.138 53.350 53.050 0.269 0.000 0.942 281 N CB 0.215 39.020 38.487 0.530 0.000 1.190 281 N HN 0.407 nan 8.380 nan 0.000 0.495 282 N N 0.624 119.257 118.700 -0.110 0.000 2.223 282 N HA -0.109 4.645 4.740 0.023 0.000 0.185 282 N C 0.425 175.702 175.510 -0.388 0.000 1.016 282 N CA 0.953 53.736 53.050 -0.445 0.000 0.863 282 N CB -0.072 37.596 38.487 -1.366 0.000 0.983 282 N HN 0.475 nan 8.380 nan 0.000 0.429 283 I N 1.372 121.716 120.570 -0.377 0.000 2.395 283 I HA 0.081 4.265 4.170 0.023 0.000 0.289 283 I C 0.888 176.784 176.117 -0.367 0.000 1.023 283 I CA -0.193 60.799 61.300 -0.514 0.000 1.350 283 I CB 1.596 38.939 38.000 -1.096 0.000 1.409 283 I HN 0.154 nan 8.210 nan 0.000 0.507 284 T N 1.368 115.771 114.554 -0.250 0.000 2.966 284 T HA 0.217 4.581 4.350 0.023 0.000 0.254 284 T C 0.192 174.926 174.700 0.057 0.000 0.961 284 T CA -0.306 61.811 62.100 0.028 0.000 0.915 284 T CB 0.299 69.198 68.868 0.051 0.000 1.186 284 T HN 0.655 nan 8.240 nan 0.000 0.505 285 K N 0.307 120.608 120.400 -0.166 0.000 2.556 285 K HA 0.509 4.843 4.320 0.023 0.000 0.274 285 K C -3.030 173.277 176.600 -0.489 0.000 0.966 285 K CA -1.868 54.325 56.287 -0.157 0.000 0.865 285 K CB 1.488 33.927 32.500 -0.101 0.000 1.444 285 K HN -0.382 nan 8.250 nan 0.000 0.433 286 P HA -0.199 nan 4.420 nan 0.000 0.220 286 P C 0.951 177.756 177.300 -0.825 0.000 1.144 286 P CA 1.819 64.209 63.100 -1.183 0.000 0.800 286 P CB 0.040 31.431 31.700 -0.516 0.000 0.772 287 A N -0.133 122.433 122.820 -0.424 0.000 2.019 287 A HA -0.187 4.147 4.320 0.023 0.000 0.219 287 A C 1.800 179.245 177.584 -0.231 0.000 1.164 287 A CA 1.660 53.550 52.037 -0.245 0.000 0.644 287 A CB -1.058 17.846 19.000 -0.159 0.000 0.805 287 A HN 0.109 nan 8.150 nan 0.000 0.449 288 D N -0.790 119.435 120.400 -0.291 0.000 2.371 288 D HA -0.037 4.617 4.640 0.023 0.000 0.221 288 D C 1.217 177.512 176.300 -0.009 0.000 0.986 288 D CA 0.382 54.282 54.000 -0.166 0.000 0.899 288 D CB -0.274 40.475 40.800 -0.086 0.000 0.902 288 D HN 0.393 nan 8.370 nan 0.000 0.530 289 F N 1.994 121.892 119.950 -0.087 0.000 2.095 289 F HA -0.196 4.343 4.527 0.019 0.000 0.298 289 F C 2.755 178.510 175.800 -0.074 0.000 1.104 289 F CA 0.876 58.840 58.000 -0.061 0.000 1.232 289 F CB -1.416 37.609 39.000 0.042 0.000 0.987 289 F HN -0.007 nan 8.300 nan 0.000 0.475 290 S N -0.879 114.888 115.700 0.112 0.000 2.368 290 S HA -0.195 4.288 4.470 0.023 0.000 0.225 290 S C 1.983 176.537 174.600 -0.078 0.000 1.030 290 S CA 1.772 59.982 58.200 0.017 0.000 0.999 290 S CB -1.327 61.871 63.200 -0.004 0.000 0.844 290 S HN 0.374 nan 8.310 nan 0.000 0.459 291 T N 0.939 115.371 114.554 -0.203 0.000 2.720 291 T HA -0.094 4.270 4.350 0.023 0.000 0.268 291 T C 0.741 175.133 174.700 -0.514 0.000 1.037 291 T CA 1.673 63.507 62.100 -0.444 0.000 1.144 291 T CB -0.492 67.925 68.868 -0.752 0.000 0.864 291 T HN 0.648 nan 8.240 nan 0.000 0.444 292 Y N 0.824 121.104 120.300 -0.034 0.000 2.607 292 Y HA 0.423 4.986 4.550 0.022 0.000 0.266 292 Y C 0.987 176.869 175.900 -0.030 0.000 1.178 292 Y CA -1.104 56.973 58.100 -0.039 0.000 1.226 292 Y CB -0.496 37.881 38.460 -0.139 0.000 1.144 292 Y HN -0.014 nan 8.280 nan 0.000 0.528 293 S N 1.192 116.928 115.700 0.060 0.000 3.628 293 S HA -0.142 4.341 4.470 0.023 0.000 0.373 293 S C -0.278 174.284 174.600 -0.063 0.000 0.968 293 S CA 0.197 58.404 58.200 0.010 0.000 1.215 293 S CB -1.587 61.630 63.200 0.028 0.000 0.912 293 S HN 0.240 nan 8.310 nan 0.000 0.495 294 I N 2.106 122.602 120.570 -0.123 0.000 2.315 294 I HA 0.360 4.544 4.170 0.023 0.000 0.291 294 I C 0.953 176.765 176.117 -0.507 0.000 1.006 294 I CA 0.113 61.174 61.300 -0.399 0.000 1.265 294 I CB 0.858 38.531 38.000 -0.545 0.000 1.387 294 I HN 0.160 nan 8.210 nan 0.000 0.475 295 T N 5.364 119.564 114.554 -0.591 0.000 2.918 295 T HA 0.599 4.963 4.350 0.023 0.000 0.286 295 T C -0.937 173.327 174.700 -0.727 0.000 1.026 295 T CA -0.440 61.389 62.100 -0.452 0.000 1.031 295 T CB 1.469 70.198 68.868 -0.232 0.000 1.046 295 T HN 0.401 nan 8.240 nan 0.000 0.479 296 W N 0.924 122.132 121.300 -0.153 0.000 2.936 296 W HA 0.579 5.243 4.660 0.006 0.000 0.338 296 W C 0.112 176.570 176.519 -0.100 0.000 1.121 296 W CA -0.771 56.487 57.345 -0.145 0.000 1.209 296 W CB 1.830 31.212 29.460 -0.129 0.000 1.420 296 W HN 0.816 nan 8.180 nan 0.000 0.516 297 T N -0.958 113.682 114.554 0.143 0.000 2.883 297 T HA 0.885 5.249 4.350 0.023 0.000 0.296 297 T C -0.399 174.232 174.700 -0.115 0.000 1.117 297 T CA -0.848 61.261 62.100 0.015 0.000 1.006 297 T CB 1.636 70.483 68.868 -0.035 0.000 1.191 297 T HN 0.624 nan 8.240 nan 0.000 0.508 298 A N 0.513 123.219 122.820 -0.191 0.000 2.247 298 A HA 0.813 5.147 4.320 0.023 0.000 0.313 298 A C -0.431 176.824 177.584 -0.549 0.000 1.109 298 A CA -0.475 51.250 52.037 -0.521 0.000 0.890 298 A CB 0.562 19.486 19.000 -0.125 0.000 1.239 298 A HN 1.006 nan 8.150 nan 0.000 0.506 299 D N -2.896 117.084 120.400 -0.699 0.000 2.523 299 D HA 0.445 5.099 4.640 0.023 0.000 0.236 299 D C 1.173 177.464 176.300 -0.015 0.000 1.094 299 D CA 0.386 54.230 54.000 -0.260 0.000 0.942 299 D CB 1.594 42.250 40.800 -0.240 0.000 1.447 299 D HN 0.474 nan 8.370 nan 0.000 0.479 300 T N -1.052 113.538 114.554 0.060 0.000 2.915 300 T HA 0.044 4.407 4.350 0.023 0.000 0.269 300 T C 0.726 175.507 174.700 0.135 0.000 1.071 300 T CA 0.853 63.008 62.100 0.090 0.000 1.132 300 T CB -0.084 68.827 68.868 0.071 0.000 0.878 300 T HN 0.195 nan 8.240 nan 0.000 0.479 301 K N 1.550 122.057 120.400 0.177 0.000 2.123 301 K HA 0.488 4.822 4.320 0.023 0.000 0.248 301 K C -2.928 173.856 176.600 0.307 0.000 0.969 301 K CA -2.736 53.672 56.287 0.203 0.000 0.882 301 K CB 0.994 33.611 32.500 0.195 0.000 1.080 301 K HN -0.052 nan 8.250 nan 0.000 0.441 302 P HA -0.091 nan 4.420 nan 0.000 0.264 302 P C -1.432 176.097 177.300 0.382 0.000 1.183 302 P CA 0.616 63.874 63.100 0.263 0.000 0.763 302 P CB 0.119 31.994 31.700 0.292 0.000 0.807 303 Y N 0.305 120.605 120.300 -0.000 0.000 2.728 303 Y HA 0.789 5.352 4.550 0.022 0.000 0.330 303 Y C -1.640 173.963 175.900 -0.496 0.000 1.234 303 Y CA -1.528 56.486 58.100 -0.144 0.000 1.070 303 Y CB 0.731 39.153 38.460 -0.065 0.000 1.300 303 Y HN 0.039 nan 8.280 nan 0.000 0.467 304 V N 2.529 122.211 119.914 -0.387 0.000 2.569 304 V HA 0.403 4.537 4.120 0.023 0.000 0.301 304 V C -1.141 175.007 176.094 0.090 0.000 1.044 304 V CA -0.821 61.258 62.300 -0.369 0.000 0.874 304 V CB 1.427 32.927 31.823 -0.540 0.000 1.002 304 V HN 0.803 nan 8.190 nan 0.000 0.424 305 N N 2.289 121.009 118.700 0.034 0.000 2.472 305 N HA 0.640 5.394 4.740 0.023 0.000 0.289 305 N C 0.398 175.800 175.510 -0.180 0.000 1.156 305 N CA -0.360 52.642 53.050 -0.079 0.000 0.940 305 N CB 2.133 40.428 38.487 -0.319 0.000 1.200 305 N HN 0.780 nan 8.380 nan 0.000 0.511 306 A N 0.481 123.061 122.820 -0.399 0.000 2.929 306 A HA 0.065 4.399 4.320 0.023 0.000 0.279 306 A C 0.451 177.853 177.584 -0.303 0.000 1.418 306 A CA -0.333 51.590 52.037 -0.190 0.000 1.035 306 A CB -0.751 17.954 19.000 -0.492 0.000 1.047 306 A HN 0.641 nan 8.150 nan 0.000 0.609 307 D N -0.760 119.194 120.400 -0.742 0.000 2.350 307 D HA -0.093 4.561 4.640 0.023 0.000 0.216 307 D C 1.214 177.598 176.300 0.141 0.000 0.968 307 D CA 1.458 55.118 54.000 -0.567 0.000 0.894 307 D CB -0.307 39.943 40.800 -0.917 0.000 0.909 307 D HN 0.248 nan 8.370 nan 0.000 0.520 308 S N -1.206 114.545 115.700 0.085 0.000 2.524 308 S HA 0.000 4.484 4.470 0.023 0.000 0.216 308 S C 0.278 175.024 174.600 0.242 0.000 0.987 308 S CA -0.380 57.888 58.200 0.112 0.000 0.909 308 S CB -0.550 62.669 63.200 0.031 0.000 0.781 308 S HN 0.438 nan 8.310 nan 0.000 0.521 309 W N 3.625 125.001 121.300 0.125 0.000 6.351 309 W HA -0.275 4.398 4.660 0.021 0.000 0.403 309 W C -0.698 175.888 176.519 0.111 0.000 1.540 309 W CA 1.137 58.570 57.345 0.148 0.000 1.055 309 W CB -1.854 27.687 29.460 0.135 0.000 2.721 309 W HN 0.323 nan 8.180 nan 0.000 1.542 310 T N -1.328 113.241 114.554 0.025 0.000 2.924 310 T HA 0.603 4.967 4.350 0.023 0.000 0.291 310 T C 0.237 174.945 174.700 0.013 0.000 1.045 310 T CA -0.665 61.443 62.100 0.014 0.000 1.015 310 T CB 1.831 70.712 68.868 0.021 0.000 1.103 310 T HN 0.017 nan 8.240 nan 0.000 0.496 311 S N 1.474 117.172 115.700 -0.003 0.000 2.531 311 S HA 0.328 4.812 4.470 0.023 0.000 0.279 311 S C 1.435 175.959 174.600 -0.126 0.000 1.305 311 S CA -0.313 57.882 58.200 -0.009 0.000 1.058 311 S CB 0.675 63.877 63.200 0.003 0.000 0.899 311 S HN 0.971 nan 8.310 nan 0.000 0.493 312 T N -0.414 113.946 114.554 -0.323 0.000 3.054 312 T HA 0.509 4.873 4.350 0.023 0.000 0.255 312 T C 0.702 175.222 174.700 -0.299 0.000 1.035 312 T CA 0.122 61.977 62.100 -0.409 0.000 0.941 312 T CB 0.219 68.619 68.868 -0.781 0.000 1.026 312 T HN 0.704 nan 8.240 nan 0.000 0.533 313 G N 0.908 109.593 108.800 -0.192 0.000 2.664 313 G HA2 0.570 4.544 3.960 0.023 0.000 0.303 313 G HA3 0.570 4.544 3.960 0.023 0.000 0.303 313 G C -0.970 173.918 174.900 -0.020 0.000 1.243 313 G CA -0.080 44.958 45.100 -0.102 0.000 0.826 313 G HN 0.551 nan 8.290 nan 0.000 0.498 314 T N -2.700 111.868 114.554 0.024 0.000 2.883 314 T HA 0.795 5.159 4.350 0.023 0.000 0.284 314 T C -1.516 173.290 174.700 0.177 0.000 1.041 314 T CA -0.774 61.371 62.100 0.074 0.000 1.007 314 T CB 2.407 71.293 68.868 0.031 0.000 1.220 314 T HN 0.976 nan 8.240 nan 0.000 0.552 315 F N 1.917 121.868 119.950 0.002 0.000 2.588 315 F HA 0.574 5.115 4.527 0.023 0.000 0.314 315 F C -2.346 173.455 175.800 0.002 0.000 1.134 315 F CA -1.740 56.267 58.000 0.012 0.000 0.961 315 F CB 1.618 40.626 39.000 0.014 0.000 1.239 315 F HN 0.611 nan 8.300 nan 0.000 0.448 316 P HA 0.132 nan 4.420 nan 0.000 0.271 316 P C -0.579 176.681 177.300 -0.067 0.000 1.233 316 P CA -0.215 62.759 63.100 -0.210 0.000 0.789 316 P CB 0.505 32.038 31.700 -0.278 0.000 0.951 317 T N 0.855 115.399 114.554 -0.017 0.000 2.871 317 T HA 0.068 4.432 4.350 0.023 0.000 0.296 317 T C 0.480 175.188 174.700 0.014 0.000 0.998 317 T CA -0.144 61.966 62.100 0.016 0.000 1.162 317 T CB -0.174 68.695 68.868 0.001 0.000 0.947 317 T HN 0.129 nan 8.240 nan 0.000 0.536 318 V N 4.655 124.567 119.914 -0.003 0.000 2.450 318 V HA 0.103 4.237 4.120 0.023 0.000 0.281 318 V C 1.559 177.523 176.094 -0.217 0.000 1.019 318 V CA 0.268 62.472 62.300 -0.160 0.000 1.062 318 V CB -0.145 31.459 31.823 -0.364 0.000 0.979 318 V HN 1.145 nan 8.190 nan 0.000 0.477 319 A N 6.041 128.781 122.820 -0.133 0.000 1.842 319 A HA -0.119 4.214 4.320 0.023 0.000 0.217 319 A C 1.018 178.593 177.584 -0.015 0.000 1.206 319 A CA 1.867 53.911 52.037 0.010 0.000 0.630 319 A CB -0.687 18.449 19.000 0.227 0.000 0.839 319 A HN 0.927 nan 8.150 nan 0.000 0.447 320 Y N -1.038 119.273 120.300 0.019 0.000 2.220 320 Y HA 0.521 5.084 4.550 0.023 0.000 0.347 320 Y C 0.290 176.253 175.900 0.105 0.000 1.311 320 Y CA -1.069 57.049 58.100 0.031 0.000 1.593 320 Y CB -0.266 38.178 38.460 -0.027 0.000 1.419 320 Y HN 0.260 nan 8.280 nan 0.000 0.614 321 N N -0.156 118.738 118.700 0.323 0.000 2.399 321 N HA 0.469 5.223 4.740 0.023 0.000 0.295 321 N C -1.840 173.893 175.510 0.372 0.000 1.048 321 N CA -0.573 52.608 53.050 0.219 0.000 0.886 321 N CB 0.953 39.503 38.487 0.105 0.000 1.185 321 N HN 0.627 nan 8.380 nan 0.000 0.487 322 Y N -1.087 119.227 120.300 0.023 0.000 2.624 322 Y HA 0.624 5.187 4.550 0.023 0.000 0.334 322 Y C -1.336 174.521 175.900 -0.072 0.000 1.155 322 Y CA -1.242 56.852 58.100 -0.011 0.000 1.046 322 Y CB 1.117 39.510 38.460 -0.111 0.000 1.316 322 Y HN 0.279 nan 8.280 nan 0.000 0.457 323 S N 4.095 119.752 115.700 -0.071 0.000 2.524 323 S HA 0.507 4.991 4.470 0.023 0.000 0.227 323 S C -2.910 171.715 174.600 0.042 0.000 1.304 323 S CA -1.191 56.932 58.200 -0.127 0.000 1.185 323 S CB 0.367 63.544 63.200 -0.040 0.000 1.104 323 S HN 0.571 nan 8.310 nan 0.000 0.475 324 P HA 0.271 nan 4.420 nan 0.000 0.280 324 P C 0.266 177.630 177.300 0.108 0.000 1.244 324 P CA -0.400 62.791 63.100 0.152 0.000 0.784 324 P CB 0.955 32.738 31.700 0.138 0.000 0.913 325 V N 0.753 120.750 119.914 0.139 0.000 3.403 325 V HA 0.472 4.606 4.120 0.023 0.000 0.305 325 V C 0.759 176.902 176.094 0.081 0.000 1.060 325 V CA -0.652 61.702 62.300 0.090 0.000 1.053 325 V CB 0.149 32.020 31.823 0.081 0.000 1.198 325 V HN 0.739 nan 8.190 nan 0.000 0.447 326 S N 0.354 116.096 115.700 0.070 0.000 2.593 326 S HA 0.505 4.989 4.470 0.023 0.000 0.269 326 S C 1.253 175.918 174.600 0.109 0.000 1.334 326 S CA -0.032 58.221 58.200 0.089 0.000 1.015 326 S CB 0.988 64.238 63.200 0.084 0.000 0.912 326 S HN 1.715 nan 8.310 nan 0.000 0.541 327 A N 1.141 124.055 122.820 0.157 0.000 1.933 327 A HA -0.109 4.225 4.320 0.023 0.000 0.218 327 A C 2.308 180.077 177.584 0.309 0.000 1.175 327 A CA 1.349 53.527 52.037 0.235 0.000 0.628 327 A CB -0.932 18.221 19.000 0.254 0.000 0.814 327 A HN 0.817 nan 8.150 nan 0.000 0.444 328 Q N -0.738 119.222 119.800 0.267 0.000 2.084 328 Q HA -0.179 4.175 4.340 0.023 0.000 0.202 328 Q C 2.343 178.318 176.000 -0.043 0.000 0.978 328 Q CA 1.590 57.485 55.803 0.153 0.000 0.844 328 Q CB -0.908 27.929 28.738 0.165 0.000 0.898 328 Q HN 0.726 nan 8.270 nan 0.000 0.426 329 c N -0.244 118.356 118.600 0.001 0.000 2.422 329 c HA -0.066 4.518 4.570 0.023 0.000 0.279 329 c C 2.712 176.752 174.090 -0.084 0.000 1.305 329 c CA 0.654 56.960 56.329 -0.037 0.000 1.757 329 c CB -0.922 41.587 42.510 -0.003 0.000 1.962 329 c HN 0.301 nan 8.230 nan 0.000 0.499 330 V N 1.510 121.381 119.914 -0.071 0.000 2.261 330 V HA -0.185 3.949 4.120 0.023 0.000 0.246 330 V C 2.620 178.562 176.094 -0.254 0.000 1.047 330 V CA 2.428 64.657 62.300 -0.119 0.000 1.015 330 V CB -0.821 30.959 31.823 -0.073 0.000 0.642 330 V HN 0.556 nan 8.190 nan 0.000 0.446 331 K N 0.549 120.709 120.400 -0.399 0.000 2.103 331 K HA -0.210 4.123 4.320 0.023 0.000 0.207 331 K C 1.635 177.916 176.600 -0.530 0.000 1.048 331 K CA 2.047 57.884 56.287 -0.749 0.000 0.930 331 K CB -0.533 30.965 32.500 -1.669 0.000 0.716 331 K HN 0.496 nan 8.250 nan 0.000 0.444 332 D N -0.312 119.869 120.400 -0.365 0.000 2.120 332 D HA -0.053 4.600 4.640 0.023 0.000 0.202 332 D C 1.550 177.754 176.300 -0.160 0.000 0.972 332 D CA 1.115 54.975 54.000 -0.234 0.000 0.837 332 D CB 0.061 40.772 40.800 -0.149 0.000 0.989 332 D HN 0.070 nan 8.370 nan 0.000 0.469 333 K N -0.037 120.296 120.400 -0.113 0.000 2.335 333 K HA 0.154 4.488 4.320 0.023 0.000 0.195 333 K C 1.675 178.314 176.600 0.064 0.000 1.058 333 K CA -0.178 56.113 56.287 0.006 0.000 0.988 333 K CB -0.395 32.137 32.500 0.053 0.000 0.880 333 K HN -0.061 nan 8.250 nan 0.000 0.513 334 L N 1.934 123.116 121.223 -0.068 0.000 2.051 334 L HA -0.144 4.210 4.340 0.023 0.000 0.214 334 L C -1.283 175.538 176.870 -0.082 0.000 1.076 334 L CA 2.035 56.845 54.840 -0.049 0.000 0.758 334 L CB -1.071 40.879 42.059 -0.182 0.000 0.890 334 L HN 0.097 nan 8.230 nan 0.000 0.433 335 P HA -0.093 nan 4.420 nan 0.000 0.222 335 P C 1.178 178.396 177.300 -0.137 0.000 1.142 335 P CA 1.597 64.495 63.100 -0.337 0.000 0.788 335 P CB -0.285 31.157 31.700 -0.430 0.000 0.767 336 G N -3.337 105.442 108.800 -0.036 0.000 3.088 336 G HA2 -0.073 3.901 3.960 0.023 0.000 0.217 336 G HA3 -0.073 3.901 3.960 0.023 0.000 0.217 336 G C 0.607 175.366 174.900 -0.234 0.000 1.159 336 G CA 0.164 45.185 45.100 -0.130 0.000 0.760 336 G HN 0.233 nan 8.290 nan 0.000 0.550 337 Y N 0.244 120.568 120.300 0.041 0.000 2.483 337 Y HA 0.520 5.083 4.550 0.023 0.000 0.258 337 Y C 1.659 177.710 175.900 0.251 0.000 1.083 337 Y CA -0.589 57.600 58.100 0.148 0.000 1.283 337 Y CB 0.422 39.023 38.460 0.234 0.000 1.178 337 Y HN 0.165 nan 8.280 nan 0.000 0.515 338 A N 0.744 123.749 122.820 0.309 0.000 2.363 338 A HA 0.623 4.957 4.320 0.023 0.000 0.270 338 A C 0.907 178.596 177.584 0.175 0.000 1.121 338 A CA 0.558 52.719 52.037 0.208 0.000 0.800 338 A CB -0.441 18.637 19.000 0.130 0.000 1.052 338 A HN 0.626 nan 8.150 nan 0.000 0.493 339 G N -0.500 108.413 108.800 0.188 0.000 2.526 339 G HA2 0.288 4.262 3.960 0.023 0.000 0.250 339 G HA3 0.288 4.262 3.960 0.023 0.000 0.250 339 G C -0.037 174.979 174.900 0.193 0.000 1.289 339 G CA -0.006 45.220 45.100 0.210 0.000 0.947 339 G HN 2.285 nan 8.290 nan 0.000 0.517 340 V N -1.708 118.284 119.914 0.130 0.000 2.904 340 V HA 0.805 4.939 4.120 0.023 0.000 0.305 340 V C 1.712 177.822 176.094 0.027 0.000 1.067 340 V CA 0.835 63.176 62.300 0.069 0.000 1.044 340 V CB 0.826 32.682 31.823 0.055 0.000 1.050 340 V HN 3.061 nan 8.190 nan 0.000 0.475 341 G N 2.284 111.075 108.800 -0.015 0.000 2.153 341 G HA2 -0.214 3.760 3.960 0.023 0.000 0.252 341 G HA3 -0.214 3.760 3.960 0.023 0.000 0.252 341 G C 0.420 175.277 174.900 -0.073 0.000 0.994 341 G CA 0.440 45.514 45.100 -0.043 0.000 0.698 341 G HN 0.806 nan 8.290 nan 0.000 0.521 342 K N 0.500 120.845 120.400 -0.090 0.000 2.399 342 K HA 0.192 4.526 4.320 0.023 0.000 0.204 342 K C 1.116 177.589 176.600 -0.212 0.000 1.023 342 K CA -0.229 55.975 56.287 -0.138 0.000 1.127 342 K CB -0.088 32.373 32.500 -0.065 0.000 0.856 342 K HN 0.484 nan 8.250 nan 0.000 0.514 343 N N 1.609 120.188 118.700 -0.202 0.000 2.721 343 N HA -0.206 4.548 4.740 0.023 0.000 0.249 343 N C -0.307 175.009 175.510 -0.323 0.000 1.072 343 N CA 0.942 53.865 53.050 -0.211 0.000 0.710 343 N CB -1.090 37.309 38.487 -0.147 0.000 0.993 343 N HN 0.362 nan 8.380 nan 0.000 0.547 344 L N -3.883 116.983 121.223 -0.595 0.000 3.843 344 L HA -0.280 4.073 4.340 0.023 0.000 0.411 344 L C 0.742 177.177 176.870 -0.725 0.000 1.205 344 L CA 0.846 55.051 54.840 -1.059 0.000 0.945 344 L CB -2.372 39.367 42.059 -0.533 0.000 1.929 344 L HN 0.417 nan 8.230 nan 0.000 0.934 345 A N 0.455 123.011 122.820 -0.440 0.000 2.462 345 A HA 0.550 4.884 4.320 0.023 0.000 0.243 345 A C 0.924 178.514 177.584 0.010 0.000 1.076 345 A CA 0.809 52.783 52.037 -0.104 0.000 0.773 345 A CB 0.312 19.270 19.000 -0.071 0.000 1.010 345 A HN 0.416 nan 8.150 nan 0.000 0.493 346 T N 0.059 114.635 114.554 0.037 0.000 2.885 346 T HA 0.539 4.903 4.350 0.023 0.000 0.285 346 T C -0.498 174.149 174.700 -0.089 0.000 1.019 346 T CA -0.732 61.290 62.100 -0.130 0.000 1.010 346 T CB 1.174 69.989 68.868 -0.090 0.000 1.022 346 T HN 0.629 nan 8.240 nan 0.000 0.466 347 L N 3.854 124.928 121.223 -0.248 0.000 2.283 347 L HA 0.512 4.866 4.340 0.023 0.000 0.287 347 L C 0.412 177.203 176.870 -0.132 0.000 1.073 347 L CA 0.280 54.805 54.840 -0.525 0.000 0.822 347 L CB 0.173 41.944 42.059 -0.479 0.000 1.186 347 L HN 1.089 nan 8.230 nan 0.000 0.436 348 T N 0.101 114.596 114.554 -0.098 0.000 2.950 348 T HA 0.372 4.736 4.350 0.023 0.000 0.288 348 T C 1.178 175.879 174.700 0.001 0.000 1.035 348 T CA -0.102 62.000 62.100 0.003 0.000 1.028 348 T CB 1.296 70.177 68.868 0.022 0.000 1.109 348 T HN 0.584 nan 8.240 nan 0.000 0.514 349 S N 0.517 116.232 115.700 0.025 0.000 2.442 349 S HA -0.137 4.347 4.470 0.023 0.000 0.236 349 S C 1.807 176.418 174.600 0.017 0.000 1.007 349 S CA 1.314 59.527 58.200 0.021 0.000 0.965 349 S CB -1.375 61.839 63.200 0.023 0.000 0.773 349 S HN 0.798 nan 8.310 nan 0.000 0.504 350 T N 2.577 117.142 114.554 0.019 0.000 2.788 350 T HA 0.092 4.456 4.350 0.023 0.000 0.268 350 T C 1.969 176.686 174.700 0.028 0.000 1.044 350 T CA 1.341 63.454 62.100 0.023 0.000 1.139 350 T CB -0.603 68.281 68.868 0.027 0.000 0.867 350 T HN 0.655 nan 8.240 nan 0.000 0.454 351 A N -0.183 122.654 122.820 0.029 0.000 2.235 351 A HA 0.095 4.429 4.320 0.023 0.000 0.208 351 A C 2.375 179.979 177.584 0.033 0.000 1.172 351 A CA 0.360 52.427 52.037 0.050 0.000 0.786 351 A CB -0.930 18.117 19.000 0.078 0.000 0.804 351 A HN 0.606 nan 8.150 nan 0.000 0.479 352 c N -1.013 117.596 118.600 0.015 0.000 2.544 352 c HA 0.552 5.136 4.570 0.023 0.000 0.280 352 c C 1.409 175.508 174.090 0.014 0.000 1.295 352 c CA 1.330 57.664 56.329 0.010 0.000 1.702 352 c CB -0.328 42.187 42.510 0.009 0.000 2.090 352 c HN 0.846 nan 8.230 nan 0.000 0.493 353 K N 0.000 120.410 120.400 0.017 0.000 2.780 353 K HA 0.000 4.334 4.320 0.023 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543