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 3b3l_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFL VADFRRRGVD VSQVAWQSKG DTPSSCCIIN DATA SEQUENCE NSNGNRTIVL HDTSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKMLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.001 0.000 1.382 3 E CA 0.000 56.403 56.400 0.004 0.000 0.976 3 E CB 0.000 29.710 29.700 0.017 0.000 0.812 4 K N 2.720 123.124 120.400 0.006 0.000 2.436 4 K HA 0.101 4.421 4.320 0.001 0.000 0.275 4 K C 0.036 176.671 176.600 0.059 0.000 0.999 4 K CA 0.220 56.510 56.287 0.004 0.000 0.980 4 K CB 0.675 33.189 32.500 0.023 0.000 0.919 4 K HN 0.410 nan 8.250 nan 0.000 0.484 5 Q N 1.402 121.247 119.800 0.076 0.000 2.180 5 Q HA 0.440 4.780 4.340 0.001 0.000 0.241 5 Q C -0.227 175.977 176.000 0.340 0.000 0.970 5 Q CA -0.748 55.168 55.803 0.188 0.000 0.919 5 Q CB 1.299 30.159 28.738 0.204 0.000 1.222 5 Q HN 0.440 nan 8.270 nan 0.000 0.482 6 I N 1.799 122.543 120.570 0.289 0.000 2.336 6 I HA 0.211 4.381 4.170 0.001 0.000 0.292 6 I C -0.904 175.348 176.117 0.225 0.000 0.991 6 I CA -0.786 60.686 61.300 0.287 0.000 1.227 6 I CB 1.022 39.128 38.000 0.175 0.000 1.366 6 I HN 0.314 nan 8.210 nan 0.000 0.466 7 L N 7.618 128.905 121.223 0.107 0.000 2.309 7 L HA 0.529 4.869 4.340 0.001 0.000 0.282 7 L C -0.974 175.899 176.870 0.004 0.000 1.036 7 L CA 0.052 54.813 54.840 -0.131 0.000 0.806 7 L CB 1.213 42.816 42.059 -0.760 0.000 1.220 7 L HN 0.636 nan 8.230 nan 0.000 0.429 8 C N 4.561 123.866 119.300 0.008 0.000 2.364 8 C HA 0.649 5.109 4.460 0.001 0.000 0.324 8 C C -0.353 174.592 174.990 -0.075 0.000 1.234 8 C CA -1.067 58.004 59.018 0.088 0.000 1.417 8 C CB 1.101 28.962 27.740 0.202 0.000 2.101 8 C HN 0.556 nan 8.230 nan 0.000 0.466 9 V N 3.882 123.726 119.914 -0.116 0.000 2.370 9 V HA 0.952 5.072 4.120 0.001 0.000 0.283 9 V C 0.652 176.645 176.094 -0.168 0.000 1.023 9 V CA 0.522 62.673 62.300 -0.249 0.000 0.857 9 V CB 0.906 32.575 31.823 -0.256 0.000 0.985 9 V HN 1.230 nan 8.190 nan 0.000 0.443 10 G N 3.703 112.393 108.800 -0.184 0.000 2.348 10 G HA2 0.429 4.389 3.960 0.001 0.000 0.296 10 G HA3 0.429 4.389 3.960 0.001 0.000 0.296 10 G C -1.541 173.440 174.900 0.135 0.000 1.258 10 G CA -0.979 44.125 45.100 0.007 0.000 0.868 10 G HN 0.547 nan 8.290 nan 0.000 0.488 11 L N -0.215 121.119 121.223 0.185 0.000 2.421 11 L HA 0.812 5.153 4.340 0.001 0.000 0.263 11 L C 0.105 177.140 176.870 0.275 0.000 1.122 11 L CA -0.999 53.959 54.840 0.197 0.000 0.804 11 L CB 1.436 43.551 42.059 0.093 0.000 1.150 11 L HN 0.447 nan 8.230 nan 0.000 0.457 12 V N 1.881 121.919 119.914 0.207 0.000 3.007 12 V HA 0.793 4.913 4.120 0.001 0.000 0.311 12 V C -1.063 175.062 176.094 0.051 0.000 1.120 12 V CA -0.369 61.977 62.300 0.077 0.000 0.980 12 V CB 2.647 34.479 31.823 0.016 0.000 1.033 12 V HN 0.464 nan 8.190 nan 0.000 0.429 13 V N 4.838 124.758 119.914 0.009 0.000 3.098 13 V HA 0.429 4.549 4.120 0.001 0.000 0.294 13 V C -1.349 174.748 176.094 0.004 0.000 1.351 13 V CA -0.623 61.687 62.300 0.016 0.000 0.999 13 V CB 1.926 33.754 31.823 0.009 0.000 1.104 13 V HN 0.872 nan 8.190 nan 0.000 0.438 14 L N 3.241 124.467 121.223 0.004 0.000 2.262 14 L HA 0.675 5.015 4.340 0.001 0.000 0.288 14 L C -0.666 176.141 176.870 -0.106 0.000 1.035 14 L CA 0.367 55.187 54.840 -0.033 0.000 0.820 14 L CB 0.940 42.970 42.059 -0.050 0.000 1.204 14 L HN 0.569 nan 8.230 nan 0.000 0.424 15 D N 4.371 124.710 120.400 -0.102 0.000 2.232 15 D HA 0.312 4.952 4.640 0.001 0.000 0.242 15 D C -0.699 175.457 176.300 -0.240 0.000 1.093 15 D CA -0.032 53.887 54.000 -0.135 0.000 0.845 15 D CB 2.319 43.078 40.800 -0.069 0.000 1.124 15 D HN 0.268 nan 8.370 nan 0.000 0.467 16 V N 4.431 124.137 119.914 -0.348 0.000 2.318 16 V HA 0.315 4.436 4.120 0.001 0.000 0.271 16 V C 0.446 176.377 176.094 -0.271 0.000 1.030 16 V CA -0.590 61.413 62.300 -0.494 0.000 0.844 16 V CB 0.675 32.030 31.823 -0.779 0.000 1.015 16 V HN 0.359 nan 8.190 nan 0.000 0.460 17 I N 4.162 124.628 120.570 -0.174 0.000 2.321 17 I HA 0.423 4.593 4.170 0.001 0.000 0.291 17 I C 0.183 176.259 176.117 -0.068 0.000 0.998 17 I CA 0.222 61.464 61.300 -0.095 0.000 1.227 17 I CB 1.581 39.547 38.000 -0.057 0.000 1.368 17 I HN 0.510 nan 8.210 nan 0.000 0.466 18 S N 7.222 122.886 115.700 -0.061 0.000 2.519 18 S HA 0.505 4.975 4.470 0.001 0.000 0.309 18 S C -0.510 174.073 174.600 -0.027 0.000 1.100 18 S CA -0.620 57.554 58.200 -0.043 0.000 1.059 18 S CB 1.727 64.893 63.200 -0.057 0.000 1.008 18 S HN 0.449 nan 8.310 nan 0.000 0.478 19 L N 4.992 126.205 121.223 -0.018 0.000 2.264 19 L HA 0.685 5.026 4.340 0.001 0.000 0.289 19 L C -0.535 176.328 176.870 -0.012 0.000 1.044 19 L CA -0.541 54.291 54.840 -0.012 0.000 0.807 19 L CB 0.847 42.900 42.059 -0.010 0.000 1.192 19 L HN 0.621 nan 8.230 nan 0.000 0.425 20 V N 1.134 121.044 119.914 -0.008 0.000 3.126 20 V HA 0.516 4.636 4.120 0.001 0.000 0.314 20 V C 0.186 176.280 176.094 0.001 0.000 1.138 20 V CA -0.562 61.731 62.300 -0.011 0.000 1.034 20 V CB 1.836 33.643 31.823 -0.027 0.000 1.075 20 V HN 0.764 nan 8.190 nan 0.000 0.442 21 D N 0.573 120.972 120.400 -0.001 0.000 2.240 21 D HA 0.220 4.860 4.640 0.001 0.000 0.206 21 D C 0.568 176.879 176.300 0.017 0.000 0.963 21 D CA 1.580 55.583 54.000 0.006 0.000 0.863 21 D CB 0.011 40.812 40.800 0.001 0.000 0.973 21 D HN 1.068 nan 8.370 nan 0.000 0.501 22 K N -0.328 120.084 120.400 0.020 0.000 2.523 22 K HA 0.387 4.708 4.320 0.001 0.000 0.257 22 K C -1.506 175.131 176.600 0.061 0.000 0.932 22 K CA -0.993 55.321 56.287 0.046 0.000 0.812 22 K CB 0.592 33.112 32.500 0.034 0.000 1.326 22 K HN 0.141 nan 8.250 nan 0.000 0.433 23 Y N 3.215 123.507 120.300 -0.014 0.000 2.712 23 Y HA 0.319 4.870 4.550 0.001 0.000 0.333 23 Y C -1.839 174.052 175.900 -0.015 0.000 1.225 23 Y CA -1.040 57.050 58.100 -0.016 0.000 1.499 23 Y CB 0.652 39.102 38.460 -0.016 0.000 1.288 23 Y HN 0.543 nan 8.280 nan 0.000 0.575 24 P HA 0.213 nan 4.420 nan 0.000 0.271 24 P C -0.901 176.260 177.300 -0.231 0.000 1.226 24 P CA -0.114 62.770 63.100 -0.361 0.000 0.765 24 P CB 0.365 31.818 31.700 -0.411 0.000 0.835 25 K N 2.460 122.817 120.400 -0.072 0.000 2.382 25 K HA 0.072 4.393 4.320 0.001 0.000 0.275 25 K C 0.429 177.007 176.600 -0.038 0.000 1.009 25 K CA -0.398 55.884 56.287 -0.008 0.000 0.970 25 K CB -0.185 32.317 32.500 0.005 0.000 0.934 25 K HN 0.686 nan 8.250 nan 0.000 0.479 26 E N 0.620 120.818 120.200 -0.004 0.000 2.437 26 E HA 0.014 4.365 4.350 0.001 0.000 0.263 26 E C -0.395 176.193 176.600 -0.020 0.000 1.030 26 E CA 0.923 57.315 56.400 -0.013 0.000 0.934 26 E CB 0.249 29.956 29.700 0.012 0.000 0.943 26 E HN 0.788 nan 8.360 nan 0.000 0.444 27 D N 1.166 121.550 120.400 -0.027 0.000 2.945 27 D HA -0.174 4.466 4.640 0.001 0.000 0.225 27 D C -1.319 174.964 176.300 -0.029 0.000 1.158 27 D CA 1.329 55.315 54.000 -0.024 0.000 0.805 27 D CB -1.144 39.648 40.800 -0.014 0.000 1.098 27 D HN 0.366 nan 8.370 nan 0.000 0.426 28 S N -1.049 114.626 115.700 -0.042 0.000 2.600 28 S HA 0.675 5.146 4.470 0.001 0.000 0.300 28 S C -0.439 174.131 174.600 -0.050 0.000 1.087 28 S CA -0.923 57.252 58.200 -0.042 0.000 0.965 28 S CB 2.595 65.768 63.200 -0.045 0.000 1.089 28 S HN 0.238 nan 8.310 nan 0.000 0.496 29 E N 1.301 121.477 120.200 -0.041 0.000 2.155 29 E HA 0.593 4.944 4.350 0.001 0.000 0.264 29 E C -0.944 175.632 176.600 -0.040 0.000 0.886 29 E CA -0.839 55.536 56.400 -0.042 0.000 0.752 29 E CB 0.917 30.599 29.700 -0.031 0.000 1.133 29 E HN 0.770 nan 8.360 nan 0.000 0.414 30 I N 0.398 120.939 120.570 -0.048 0.000 2.934 30 I HA 0.604 4.775 4.170 0.001 0.000 0.306 30 I C -0.218 175.877 176.117 -0.037 0.000 1.110 30 I CA -1.266 60.008 61.300 -0.042 0.000 1.019 30 I CB 2.022 39.990 38.000 -0.053 0.000 1.227 30 I HN 0.281 nan 8.210 nan 0.000 0.434 31 R N 1.620 122.103 120.500 -0.028 0.000 2.546 31 R HA 0.578 4.918 4.340 0.001 0.000 0.266 31 R C -1.022 175.265 176.300 -0.022 0.000 1.086 31 R CA -0.483 55.604 56.100 -0.021 0.000 1.160 31 R CB 1.409 31.700 30.300 -0.014 0.000 1.138 31 R HN 0.677 nan 8.270 nan 0.000 0.567 32 C N 1.174 120.464 119.300 -0.016 0.000 2.365 32 C HA 0.328 4.788 4.460 0.001 0.000 0.349 32 C C 2.161 177.146 174.990 -0.008 0.000 1.191 32 C CA -0.613 58.397 59.018 -0.013 0.000 2.114 32 C CB 0.730 28.466 27.740 -0.007 0.000 2.367 32 C HN 0.778 nan 8.230 nan 0.000 0.530 33 L N 1.664 122.883 121.223 -0.007 0.000 2.034 33 L HA 0.082 4.422 4.340 0.001 0.000 0.203 33 L C 1.183 178.052 176.870 -0.001 0.000 1.074 33 L CA 1.190 56.027 54.840 -0.004 0.000 0.748 33 L CB -0.623 41.433 42.059 -0.005 0.000 0.905 33 L HN 0.854 nan 8.230 nan 0.000 0.439 34 S N -1.657 114.044 115.700 0.000 0.000 2.697 34 S HA 0.572 5.043 4.470 0.001 0.000 0.289 34 S C -0.901 173.706 174.600 0.013 0.000 1.149 34 S CA -0.689 57.516 58.200 0.008 0.000 0.850 34 S CB 2.892 66.095 63.200 0.006 0.000 1.151 34 S HN 0.200 nan 8.310 nan 0.000 0.491 35 Q N 0.626 120.446 119.800 0.032 0.000 2.429 35 Q HA 0.306 4.646 4.340 0.001 0.000 0.247 35 Q C -1.869 174.198 176.000 0.111 0.000 0.915 35 Q CA -0.284 55.549 55.803 0.049 0.000 0.971 35 Q CB 1.654 30.427 28.738 0.058 0.000 1.468 35 Q HN 1.023 nan 8.270 nan 0.000 0.439 36 R N 1.298 121.867 120.500 0.114 0.000 2.771 36 R HA 0.642 4.983 4.340 0.001 0.000 0.274 36 R C -1.570 174.883 176.300 0.254 0.000 0.987 36 R CA -0.722 55.504 56.100 0.209 0.000 0.908 36 R CB 1.256 31.629 30.300 0.121 0.000 1.213 36 R HN 0.254 nan 8.270 nan 0.000 0.468 37 W N 1.722 123.002 121.300 -0.034 0.000 2.349 37 W HA 0.420 5.080 4.660 0.001 0.000 0.309 37 W C -0.150 176.386 176.519 0.027 0.000 1.083 37 W CA -0.308 56.976 57.345 -0.101 0.000 1.224 37 W CB 1.415 30.708 29.460 -0.278 0.000 1.256 37 W HN 0.554 nan 8.180 nan 0.000 0.461 38 Q N 3.095 122.995 119.800 0.167 0.000 2.347 38 Q HA 0.424 4.764 4.340 0.001 0.000 0.271 38 Q C -0.368 175.714 176.000 0.136 0.000 1.064 38 Q CA -1.069 54.841 55.803 0.178 0.000 0.800 38 Q CB 2.172 30.979 28.738 0.115 0.000 1.304 38 Q HN 0.553 nan 8.270 nan 0.000 0.438 39 R N 1.665 122.248 120.500 0.138 0.000 2.441 39 R HA 0.634 4.974 4.340 0.001 0.000 0.284 39 R C -0.472 175.820 176.300 -0.013 0.000 1.070 39 R CA 0.352 56.458 56.100 0.011 0.000 1.047 39 R CB 0.703 30.892 30.300 -0.184 0.000 1.016 39 R HN 0.734 nan 8.270 nan 0.000 0.477 40 G N 0.435 109.211 108.800 -0.039 0.000 2.911 40 G HA2 0.617 4.577 3.960 0.001 0.000 0.299 40 G HA3 0.617 4.577 3.960 0.001 0.000 0.299 40 G C -0.681 174.202 174.900 -0.027 0.000 1.283 40 G CA -0.539 44.559 45.100 -0.004 0.000 0.805 40 G HN 0.986 nan 8.290 nan 0.000 0.548 41 G N -1.158 107.651 108.800 0.014 0.000 2.712 41 G HA2 -0.125 3.835 3.960 0.001 0.000 0.686 41 G HA3 -0.125 3.835 3.960 0.001 0.000 0.686 41 G C 0.490 175.417 174.900 0.046 0.000 1.181 41 G CA 0.312 45.433 45.100 0.036 0.000 0.762 41 G HN 0.747 nan 8.290 nan 0.000 0.641 42 N N 0.857 119.597 118.700 0.068 0.000 2.013 42 N HA -0.197 4.544 4.740 0.001 0.000 0.195 42 N C 2.812 178.383 175.510 0.100 0.000 1.051 42 N CA 1.936 55.027 53.050 0.069 0.000 0.851 42 N CB -0.193 38.337 38.487 0.072 0.000 1.044 42 N HN 1.012 nan 8.380 nan 0.000 0.422 43 A N 1.006 123.937 122.820 0.185 0.000 1.948 43 A HA -0.190 4.130 4.320 0.001 0.000 0.220 43 A C 2.497 180.256 177.584 0.291 0.000 1.177 43 A CA 2.063 54.273 52.037 0.288 0.000 0.636 43 A CB -0.842 18.378 19.000 0.367 0.000 0.815 43 A HN 0.367 nan 8.150 nan 0.000 0.449 44 S N 0.095 115.900 115.700 0.175 0.000 2.356 44 S HA -0.190 4.280 4.470 0.001 0.000 0.223 44 S C 1.959 176.508 174.600 -0.085 0.000 1.032 44 S CA 1.579 59.750 58.200 -0.050 0.000 1.005 44 S CB -0.581 62.485 63.200 -0.223 0.000 0.867 44 S HN 0.672 nan 8.310 nan 0.000 0.449 45 N N 1.352 119.971 118.700 -0.135 0.000 2.166 45 N HA -0.017 4.724 4.740 0.001 0.000 0.186 45 N C 1.954 177.257 175.510 -0.345 0.000 1.019 45 N CA 1.361 54.201 53.050 -0.350 0.000 0.856 45 N CB -0.878 37.448 38.487 -0.267 0.000 0.993 45 N HN 0.365 nan 8.380 nan 0.000 0.426 46 S N 0.515 116.117 115.700 -0.163 0.000 2.383 46 S HA -0.104 4.367 4.470 0.001 0.000 0.229 46 S C 2.274 176.801 174.600 -0.121 0.000 1.030 46 S CA 0.767 58.875 58.200 -0.154 0.000 1.002 46 S CB -0.304 62.825 63.200 -0.117 0.000 0.829 46 S HN 0.448 nan 8.310 nan 0.000 0.467 47 C N 1.245 120.524 119.300 -0.034 0.000 2.440 47 C HA -0.044 4.416 4.460 0.001 0.000 0.278 47 C C 2.924 177.883 174.990 -0.051 0.000 1.295 47 C CA 0.979 60.008 59.018 0.019 0.000 1.738 47 C CB -1.646 26.184 27.740 0.151 0.000 1.987 47 C HN 0.608 nan 8.230 nan 0.000 0.492 48 T N 1.014 115.475 114.554 -0.156 0.000 2.708 48 T HA -0.145 4.205 4.350 0.001 0.000 0.266 48 T C 1.848 176.406 174.700 -0.237 0.000 1.037 48 T CA 1.730 63.691 62.100 -0.232 0.000 1.146 48 T CB -0.327 68.275 68.868 -0.443 0.000 0.865 48 T HN 0.370 nan 8.240 nan 0.000 0.435 49 V N 1.481 121.211 119.914 -0.307 0.000 2.358 49 V HA -0.084 4.036 4.120 0.001 0.000 0.246 49 V C 2.518 178.497 176.094 -0.192 0.000 1.047 49 V CA 1.351 63.515 62.300 -0.226 0.000 1.035 49 V CB -0.725 30.968 31.823 -0.217 0.000 0.658 49 V HN 0.422 nan 8.190 nan 0.000 0.452 50 L N 0.297 121.424 121.223 -0.160 0.000 2.079 50 L HA -0.195 4.145 4.340 0.001 0.000 0.210 50 L C 2.727 179.526 176.870 -0.119 0.000 1.081 50 L CA 1.893 56.653 54.840 -0.132 0.000 0.752 50 L CB -0.587 41.440 42.059 -0.054 0.000 0.896 50 L HN 0.480 nan 8.230 nan 0.000 0.433 51 S N 0.161 115.811 115.700 -0.083 0.000 2.368 51 S HA -0.118 4.352 4.470 0.001 0.000 0.224 51 S C 1.982 176.532 174.600 -0.082 0.000 1.029 51 S CA 0.905 59.073 58.200 -0.052 0.000 0.988 51 S CB -0.184 63.007 63.200 -0.016 0.000 0.838 51 S HN 0.339 nan 8.310 nan 0.000 0.462 52 L N 0.917 122.076 121.223 -0.105 0.000 2.141 52 L HA 0.056 4.397 4.340 0.001 0.000 0.209 52 L C 2.118 178.895 176.870 -0.155 0.000 1.094 52 L CA 0.852 55.632 54.840 -0.100 0.000 0.763 52 L CB -0.422 41.589 42.059 -0.079 0.000 0.908 52 L HN 0.326 nan 8.230 nan 0.000 0.437 53 L N -0.241 120.819 121.223 -0.271 0.000 2.610 53 L HA 0.104 4.444 4.340 0.001 0.000 0.232 53 L C 1.356 177.970 176.870 -0.427 0.000 1.149 53 L CA 0.524 55.071 54.840 -0.488 0.000 0.872 53 L CB -0.539 40.949 42.059 -0.951 0.000 0.992 53 L HN 0.493 nan 8.230 nan 0.000 0.447 54 G N 0.283 108.968 108.800 -0.192 0.000 2.137 54 G HA2 -0.215 3.745 3.960 0.001 0.000 0.237 54 G HA3 -0.215 3.745 3.960 0.001 0.000 0.237 54 G C 0.164 175.099 174.900 0.058 0.000 1.002 54 G CA 0.016 45.090 45.100 -0.044 0.000 0.702 54 G HN 0.477 nan 8.290 nan 0.000 0.515 55 A N 0.468 123.322 122.820 0.057 0.000 2.258 55 A HA 0.792 5.112 4.320 0.001 0.000 0.316 55 A C -1.912 175.730 177.584 0.096 0.000 1.279 55 A CA -1.559 50.578 52.037 0.167 0.000 0.876 55 A CB 1.067 20.261 19.000 0.324 0.000 1.170 55 A HN 0.096 nan 8.150 nan 0.000 0.520 56 P HA 0.167 nan 4.420 nan 0.000 0.260 56 P C -0.154 177.209 177.300 0.105 0.000 1.172 56 P CA 0.320 63.468 63.100 0.080 0.000 0.760 56 P CB 0.016 31.759 31.700 0.071 0.000 0.773 57 C N 1.750 121.111 119.300 0.102 0.000 3.171 57 C HA 0.944 5.404 4.460 0.001 0.000 0.308 57 C C -0.873 174.193 174.990 0.127 0.000 1.334 57 C CA -1.008 58.086 59.018 0.127 0.000 1.473 57 C CB 1.367 29.164 27.740 0.095 0.000 1.866 57 C HN 0.624 nan 8.230 nan 0.000 0.465 58 A N 0.812 123.719 122.820 0.145 0.000 2.414 58 A HA 0.847 5.168 4.320 0.001 0.000 0.306 58 A C -1.390 176.229 177.584 0.058 0.000 1.054 58 A CA -0.297 51.807 52.037 0.111 0.000 0.724 58 A CB 1.274 20.411 19.000 0.228 0.000 1.267 58 A HN 1.625 nan 8.150 nan 0.000 0.418 59 F N 2.463 122.291 119.950 -0.202 0.000 2.458 59 F HA 0.726 5.253 4.527 0.000 0.000 0.336 59 F C -0.347 175.317 175.800 -0.228 0.000 1.114 59 F CA -0.875 56.971 58.000 -0.257 0.000 0.987 59 F CB 1.584 40.258 39.000 -0.543 0.000 1.130 59 F HN 0.595 nan 8.300 nan 0.000 0.458 60 M N 6.683 125.671 119.600 -1.020 0.000 2.190 60 M HA 0.728 5.209 4.480 0.001 0.000 0.312 60 M C -0.966 174.599 176.300 -1.225 0.000 0.990 60 M CA -0.116 54.664 55.300 -0.867 0.000 0.927 60 M CB 1.373 33.733 32.600 -0.399 0.000 1.571 60 M HN 0.839 nan 8.290 nan 0.000 0.427 61 G N 1.680 109.908 108.800 -0.954 0.000 2.606 61 G HA2 0.475 4.435 3.960 0.001 0.000 0.300 61 G HA3 0.475 4.435 3.960 0.001 0.000 0.300 61 G C -1.878 172.868 174.900 -0.257 0.000 1.360 61 G CA -0.626 44.167 45.100 -0.512 0.000 0.783 61 G HN 0.580 nan 8.290 nan 0.000 0.484 62 S N 0.109 115.731 115.700 -0.131 0.000 2.537 62 S HA 0.746 5.217 4.470 0.001 0.000 0.275 62 S C 0.073 174.589 174.600 -0.141 0.000 1.272 62 S CA -0.126 57.991 58.200 -0.138 0.000 1.050 62 S CB 0.601 63.759 63.200 -0.070 0.000 0.961 62 S HN 0.450 nan 8.310 nan 0.000 0.496 63 M N 1.855 121.295 119.600 -0.268 0.000 2.622 63 M HA 0.666 5.146 4.480 0.001 0.000 0.276 63 M C -1.108 175.207 176.300 0.025 0.000 1.265 63 M CA -0.836 54.332 55.300 -0.220 0.000 0.850 63 M CB 2.255 34.486 32.600 -0.615 0.000 1.720 63 M HN 0.623 nan 8.290 nan 0.000 0.465 64 A N 1.157 124.124 122.820 0.244 0.000 2.435 64 A HA 0.960 5.281 4.320 0.001 0.000 0.304 64 A C -2.885 174.985 177.584 0.477 0.000 1.064 64 A CA -1.647 50.615 52.037 0.375 0.000 0.727 64 A CB 1.170 20.296 19.000 0.210 0.000 1.284 64 A HN 0.400 nan 8.150 nan 0.000 0.415 65 P HA 0.477 nan 4.420 nan 0.000 0.269 65 P C 0.457 177.833 177.300 0.125 0.000 1.215 65 P CA 0.886 64.085 63.100 0.164 0.000 0.780 65 P CB 0.852 32.556 31.700 0.005 0.000 0.898 66 G N 0.046 108.891 108.800 0.075 0.000 2.368 66 G HA2 -0.029 3.932 3.960 0.001 0.000 0.302 66 G HA3 -0.029 3.932 3.960 0.001 0.000 0.302 66 G C 0.228 175.158 174.900 0.051 0.000 1.329 66 G CA -0.558 44.544 45.100 0.003 0.000 0.935 66 G HN 0.440 nan 8.290 nan 0.000 0.590 67 H N -0.762 118.383 119.070 0.126 0.000 2.319 67 H HA -0.117 4.439 4.556 0.000 0.000 0.297 67 H C 2.887 178.340 175.328 0.208 0.000 1.097 67 H CA 2.180 58.316 56.048 0.147 0.000 1.285 67 H CB -0.368 29.467 29.762 0.121 0.000 1.368 67 H HN 0.228 nan 8.280 nan 0.000 0.495 68 V N 1.134 121.237 119.914 0.316 0.000 2.261 68 V HA -0.252 3.868 4.120 0.001 0.000 0.246 68 V C 2.859 179.151 176.094 0.330 0.000 1.047 68 V CA 1.616 64.088 62.300 0.287 0.000 1.015 68 V CB -1.136 30.806 31.823 0.199 0.000 0.642 68 V HN 0.488 nan 8.190 nan 0.000 0.446 69 A N -0.008 123.000 122.820 0.314 0.000 1.892 69 A HA -0.308 4.013 4.320 0.001 0.000 0.218 69 A C 2.010 179.811 177.584 0.362 0.000 1.188 69 A CA 2.256 54.526 52.037 0.387 0.000 0.631 69 A CB -0.819 18.501 19.000 0.534 0.000 0.822 69 A HN 0.545 nan 8.150 nan 0.000 0.447 70 D N -1.188 119.387 120.400 0.292 0.000 2.116 70 D HA -0.177 4.463 4.640 0.001 0.000 0.193 70 D C 1.637 178.079 176.300 0.236 0.000 0.998 70 D CA 1.575 55.713 54.000 0.230 0.000 0.836 70 D CB -0.483 40.433 40.800 0.193 0.000 0.951 70 D HN 0.523 nan 8.370 nan 0.000 0.449 71 F N 1.072 121.117 119.950 0.159 0.000 2.102 71 F HA -0.129 4.398 4.527 0.001 0.000 0.298 71 F C 2.226 178.078 175.800 0.087 0.000 1.105 71 F CA 1.122 59.196 58.000 0.123 0.000 1.239 71 F CB -0.239 38.870 39.000 0.182 0.000 0.991 71 F HN -0.113 nan 8.300 nan 0.000 0.474 72 L N -0.473 120.947 121.223 0.329 0.000 2.042 72 L HA -0.235 4.106 4.340 0.001 0.000 0.210 72 L C 2.370 179.268 176.870 0.046 0.000 1.076 72 L CA 1.088 55.998 54.840 0.116 0.000 0.749 72 L CB -0.863 41.299 42.059 0.173 0.000 0.893 72 L HN 0.053 nan 8.230 nan 0.000 0.432 73 V N -0.087 119.970 119.914 0.238 0.000 2.427 73 V HA -0.249 3.871 4.120 0.001 0.000 0.248 73 V C 2.710 178.897 176.094 0.155 0.000 1.051 73 V CA 1.627 64.126 62.300 0.331 0.000 1.048 73 V CB -0.686 31.352 31.823 0.358 0.000 0.666 73 V HN 0.472 nan 8.190 nan 0.000 0.456 74 A N 0.036 122.856 122.820 0.001 0.000 1.902 74 A HA -0.300 4.020 4.320 0.001 0.000 0.217 74 A C 2.039 179.522 177.584 -0.167 0.000 1.181 74 A CA 2.249 54.226 52.037 -0.099 0.000 0.623 74 A CB -0.636 18.252 19.000 -0.187 0.000 0.818 74 A HN 0.593 nan 8.150 nan 0.000 0.443 75 D N -1.350 118.860 120.400 -0.316 0.000 2.097 75 D HA -0.120 4.520 4.640 0.001 0.000 0.197 75 D C 1.669 177.875 176.300 -0.156 0.000 0.984 75 D CA 1.264 55.066 54.000 -0.329 0.000 0.826 75 D CB -0.302 40.218 40.800 -0.466 0.000 0.973 75 D HN 0.465 nan 8.370 nan 0.000 0.460 76 F N 0.560 120.453 119.950 -0.095 0.000 2.065 76 F HA -0.187 4.341 4.527 0.000 0.000 0.298 76 F C 2.730 178.511 175.800 -0.032 0.000 1.112 76 F CA 1.279 59.244 58.000 -0.058 0.000 1.212 76 F CB -0.120 38.866 39.000 -0.024 0.000 0.975 76 F HN -0.107 nan 8.300 nan 0.000 0.476 77 R N -0.267 120.349 120.500 0.193 0.000 2.073 77 R HA -0.176 4.165 4.340 0.001 0.000 0.234 77 R C 2.293 178.624 176.300 0.051 0.000 1.134 77 R CA 1.402 57.565 56.100 0.106 0.000 0.952 77 R CB -0.472 29.877 30.300 0.081 0.000 0.850 77 R HN 0.228 nan 8.270 nan 0.000 0.433 78 R N 0.914 121.419 120.500 0.009 0.000 2.103 78 R HA -0.132 4.209 4.340 0.001 0.000 0.242 78 R C 1.832 178.131 176.300 -0.001 0.000 1.142 78 R CA 1.628 57.719 56.100 -0.016 0.000 0.960 78 R CB -0.010 30.255 30.300 -0.058 0.000 0.858 78 R HN 0.160 nan 8.270 nan 0.000 0.439 79 R N -1.079 119.426 120.500 0.009 0.000 2.313 79 R HA 0.073 4.413 4.340 0.001 0.000 0.199 79 R C 0.959 177.282 176.300 0.039 0.000 0.958 79 R CA 0.542 56.652 56.100 0.015 0.000 1.047 79 R CB 0.436 30.739 30.300 0.005 0.000 0.955 79 R HN 0.499 nan 8.270 nan 0.000 0.481 80 G N 0.625 109.456 108.800 0.053 0.000 2.143 80 G HA2 -0.253 3.708 3.960 0.001 0.000 0.249 80 G HA3 -0.253 3.708 3.960 0.001 0.000 0.249 80 G C 0.132 175.076 174.900 0.073 0.000 0.981 80 G CA -0.012 45.120 45.100 0.054 0.000 0.665 80 G HN 0.156 nan 8.290 nan 0.000 0.528 81 V N 1.467 121.450 119.914 0.115 0.000 2.455 81 V HA 0.344 4.465 4.120 0.001 0.000 0.273 81 V C 0.717 176.837 176.094 0.044 0.000 1.045 81 V CA -0.432 61.932 62.300 0.106 0.000 0.976 81 V CB 1.519 33.472 31.823 0.216 0.000 0.993 81 V HN 0.402 nan 8.190 nan 0.000 0.475 82 D N 4.080 124.499 120.400 0.032 0.000 2.425 82 D HA 0.096 4.737 4.640 0.001 0.000 0.247 82 D C 0.650 176.929 176.300 -0.035 0.000 1.147 82 D CA 0.059 54.076 54.000 0.028 0.000 0.879 82 D CB 1.671 42.511 40.800 0.067 0.000 1.179 82 D HN 0.409 nan 8.370 nan 0.000 0.456 83 V N 1.032 120.941 119.914 -0.010 0.000 3.380 83 V HA 0.098 4.218 4.120 0.001 0.000 0.307 83 V C 1.607 177.750 176.094 0.082 0.000 1.434 83 V CA 0.508 62.799 62.300 -0.015 0.000 1.075 83 V CB -0.430 31.402 31.823 0.016 0.000 0.954 83 V HN 0.495 nan 8.190 nan 0.000 0.444 84 S N 0.753 116.504 115.700 0.085 0.000 2.420 84 S HA -0.218 4.252 4.470 0.001 0.000 0.237 84 S C 1.652 176.309 174.600 0.095 0.000 1.023 84 S CA 1.536 59.799 58.200 0.105 0.000 0.991 84 S CB -0.525 62.722 63.200 0.077 0.000 0.792 84 S HN 0.652 nan 8.310 nan 0.000 0.488 85 Q N 0.835 120.662 119.800 0.044 0.000 2.360 85 Q HA 0.349 4.689 4.340 0.001 0.000 0.202 85 Q C 0.195 176.154 176.000 -0.068 0.000 0.915 85 Q CA -0.052 55.751 55.803 -0.000 0.000 0.943 85 Q CB -0.246 28.479 28.738 -0.022 0.000 1.064 85 Q HN 0.448 nan 8.270 nan 0.000 0.511 86 V N 2.198 122.061 119.914 -0.084 0.000 2.599 86 V HA 0.043 4.163 4.120 0.001 0.000 0.300 86 V C 0.522 176.438 176.094 -0.297 0.000 1.034 86 V CA -0.107 62.029 62.300 -0.273 0.000 1.115 86 V CB 0.635 32.217 31.823 -0.402 0.000 0.934 86 V HN 0.223 nan 8.190 nan 0.000 0.485 87 A N 6.778 129.419 122.820 -0.298 0.000 2.671 87 A HA 0.315 4.636 4.320 0.001 0.000 0.306 87 A C -0.396 177.062 177.584 -0.211 0.000 1.473 87 A CA -0.450 51.488 52.037 -0.164 0.000 1.155 87 A CB -0.454 18.480 19.000 -0.111 0.000 1.123 87 A HN 0.809 nan 8.150 nan 0.000 0.545 88 W N 1.726 123.045 121.300 0.032 0.000 2.238 88 W HA 0.351 5.012 4.660 0.001 0.000 0.321 88 W C 0.542 177.080 176.519 0.032 0.000 1.293 88 W CA -0.042 57.328 57.345 0.041 0.000 1.204 88 W CB 0.727 30.212 29.460 0.041 0.000 1.167 88 W HN 0.509 nan 8.180 nan 0.000 0.553 89 Q N 1.462 121.419 119.800 0.262 0.000 2.257 89 Q HA 0.242 4.582 4.340 0.001 0.000 0.262 89 Q C 0.795 176.891 176.000 0.160 0.000 0.997 89 Q CA -0.423 55.476 55.803 0.159 0.000 0.873 89 Q CB 1.806 30.603 28.738 0.100 0.000 1.312 89 Q HN 0.467 nan 8.270 nan 0.000 0.450 90 S N 0.873 116.637 115.700 0.107 0.000 2.402 90 S HA -0.100 4.371 4.470 0.001 0.000 0.229 90 S C 0.532 175.178 174.600 0.077 0.000 1.021 90 S CA 1.309 59.559 58.200 0.083 0.000 0.974 90 S CB 0.110 63.345 63.200 0.058 0.000 0.800 90 S HN 0.539 nan 8.310 nan 0.000 0.484 91 K N -0.945 119.500 120.400 0.076 0.000 2.536 91 K HA 0.635 4.955 4.320 0.001 0.000 0.269 91 K C -0.273 176.371 176.600 0.073 0.000 0.965 91 K CA -0.601 55.727 56.287 0.069 0.000 0.860 91 K CB 1.548 34.078 32.500 0.050 0.000 1.423 91 K HN 0.146 nan 8.250 nan 0.000 0.438 92 G N 1.139 109.985 108.800 0.076 0.000 2.434 92 G HA2 0.034 3.994 3.960 0.001 0.000 0.671 92 G HA3 0.034 3.994 3.960 0.001 0.000 0.671 92 G C -1.940 173.027 174.900 0.113 0.000 1.280 92 G CA -0.523 44.624 45.100 0.078 0.000 0.975 92 G HN 0.717 nan 8.290 nan 0.000 0.510 93 D N -0.682 119.797 120.400 0.131 0.000 2.423 93 D HA 0.673 5.314 4.640 0.001 0.000 0.235 93 D C 0.220 176.608 176.300 0.147 0.000 1.011 93 D CA -0.240 53.865 54.000 0.175 0.000 0.963 93 D CB 1.288 42.255 40.800 0.278 0.000 1.349 93 D HN 0.455 nan 8.370 nan 0.000 0.508 94 T N 1.698 116.352 114.554 0.168 0.000 2.907 94 T HA 0.388 4.738 4.350 0.001 0.000 0.298 94 T C -2.312 172.467 174.700 0.130 0.000 1.017 94 T CA -1.055 61.128 62.100 0.139 0.000 1.118 94 T CB 0.743 69.710 68.868 0.166 0.000 0.948 94 T HN 0.128 nan 8.240 nan 0.000 0.531 95 P HA 0.226 nan 4.420 nan 0.000 0.268 95 P C -0.790 176.553 177.300 0.071 0.000 1.205 95 P CA -0.289 62.849 63.100 0.062 0.000 0.771 95 P CB 0.478 32.193 31.700 0.026 0.000 0.858 96 S N 0.456 116.202 115.700 0.078 0.000 2.579 96 S HA 0.829 5.300 4.470 0.001 0.000 0.272 96 S C -0.938 173.662 174.600 -0.000 0.000 1.141 96 S CA -0.723 57.488 58.200 0.018 0.000 0.843 96 S CB 1.568 64.768 63.200 -0.001 0.000 1.122 96 S HN 0.515 nan 8.310 nan 0.000 0.468 97 S N -0.372 115.286 115.700 -0.069 0.000 2.556 97 S HA 0.722 5.193 4.470 0.001 0.000 0.271 97 S C -1.050 173.467 174.600 -0.139 0.000 1.135 97 S CA -0.879 57.278 58.200 -0.072 0.000 0.858 97 S CB 0.839 64.009 63.200 -0.049 0.000 1.114 97 S HN 0.985 nan 8.310 nan 0.000 0.468 98 C N 2.246 121.473 119.300 -0.123 0.000 2.303 98 C HA 0.745 5.205 4.460 0.001 0.000 0.326 98 C C -0.105 174.829 174.990 -0.093 0.000 1.285 98 C CA -0.490 58.438 59.018 -0.150 0.000 1.675 98 C CB -0.490 27.163 27.740 -0.146 0.000 2.289 98 C HN 0.941 nan 8.230 nan 0.000 0.512 99 C N 4.675 123.918 119.300 -0.094 0.000 2.322 99 C HA 0.528 4.989 4.460 0.001 0.000 0.324 99 C C 0.035 175.001 174.990 -0.040 0.000 1.249 99 C CA -0.676 58.311 59.018 -0.052 0.000 1.453 99 C CB -0.827 26.883 27.740 -0.050 0.000 2.145 99 C HN 0.759 nan 8.230 nan 0.000 0.466 100 I N 3.925 124.493 120.570 -0.004 0.000 2.342 100 I HA 0.407 4.577 4.170 0.001 0.000 0.291 100 I C -0.134 176.006 176.117 0.037 0.000 1.010 100 I CA 0.104 61.410 61.300 0.011 0.000 1.308 100 I CB 0.662 38.680 38.000 0.030 0.000 1.400 100 I HN 0.519 nan 8.210 nan 0.000 0.488 101 I N 5.938 126.519 120.570 0.018 0.000 2.382 101 I HA 0.228 4.399 4.170 0.001 0.000 0.286 101 I C -0.041 176.093 176.117 0.027 0.000 1.002 101 I CA -0.462 60.849 61.300 0.019 0.000 1.135 101 I CB 1.526 39.524 38.000 -0.004 0.000 1.288 101 I HN 0.602 nan 8.210 nan 0.000 0.448 102 N N 3.764 122.490 118.700 0.042 0.000 2.513 102 N HA 0.005 4.745 4.740 0.001 0.000 0.268 102 N C 1.011 176.533 175.510 0.019 0.000 1.180 102 N CA -0.094 52.982 53.050 0.044 0.000 0.948 102 N CB 0.745 39.264 38.487 0.054 0.000 1.083 102 N HN 0.483 nan 8.380 nan 0.000 0.455 103 N N 2.188 120.898 118.700 0.016 0.000 2.188 103 N HA -0.116 4.624 4.740 0.001 0.000 0.184 103 N C 1.434 176.946 175.510 0.004 0.000 1.018 103 N CA 1.913 54.967 53.050 0.006 0.000 0.858 103 N CB 0.014 38.504 38.487 0.004 0.000 0.989 103 N HN 0.667 nan 8.380 nan 0.000 0.426 104 S N -0.392 115.312 115.700 0.007 0.000 2.620 104 S HA 0.129 4.599 4.470 0.001 0.000 0.234 104 S C 1.652 176.253 174.600 0.001 0.000 1.064 104 S CA 0.133 58.334 58.200 0.003 0.000 0.920 104 S CB -0.380 62.823 63.200 0.004 0.000 0.826 104 S HN 0.233 nan 8.310 nan 0.000 0.557 105 N N 1.511 120.213 118.700 0.004 0.000 2.272 105 N HA 0.132 4.872 4.740 0.001 0.000 0.185 105 N C 1.402 176.908 175.510 -0.006 0.000 1.014 105 N CA 1.220 54.269 53.050 -0.002 0.000 0.870 105 N CB -0.417 38.069 38.487 -0.002 0.000 0.975 105 N HN 0.790 nan 8.380 nan 0.000 0.433 106 G N -0.532 108.266 108.800 -0.003 0.000 2.184 106 G HA2 -0.326 3.634 3.960 0.001 0.000 0.264 106 G HA3 -0.326 3.634 3.960 0.001 0.000 0.264 106 G C -0.244 174.651 174.900 -0.010 0.000 0.975 106 G CA 0.095 45.190 45.100 -0.008 0.000 0.642 106 G HN 0.366 nan 8.290 nan 0.000 0.536 107 N N 0.604 119.300 118.700 -0.008 0.000 2.395 107 N HA 0.383 5.123 4.740 0.001 0.000 0.246 107 N C 0.529 176.038 175.510 -0.002 0.000 1.246 107 N CA 0.502 53.543 53.050 -0.015 0.000 0.879 107 N CB 0.256 38.727 38.487 -0.028 0.000 1.098 107 N HN 0.493 nan 8.380 nan 0.000 0.444 108 R N 0.588 121.081 120.500 -0.012 0.000 2.507 108 R HA 0.401 4.741 4.340 0.001 0.000 0.298 108 R C -0.339 175.962 176.300 0.001 0.000 1.087 108 R CA -0.443 55.658 56.100 0.001 0.000 0.917 108 R CB 1.015 31.309 30.300 -0.011 0.000 1.173 108 R HN 0.679 nan 8.270 nan 0.000 0.472 109 T N 3.291 117.868 114.554 0.040 0.000 2.799 109 T HA 0.591 4.941 4.350 0.001 0.000 0.286 109 T C 0.285 175.009 174.700 0.039 0.000 0.973 109 T CA -0.349 61.780 62.100 0.049 0.000 1.035 109 T CB 0.475 69.433 68.868 0.150 0.000 0.932 109 T HN 0.394 nan 8.240 nan 0.000 0.469 110 I N 3.393 123.973 120.570 0.016 0.000 2.418 110 I HA 0.374 4.544 4.170 0.001 0.000 0.287 110 I C -0.567 175.551 176.117 0.003 0.000 1.008 110 I CA -1.273 60.027 61.300 -0.000 0.000 1.104 110 I CB 2.122 40.116 38.000 -0.011 0.000 1.264 110 I HN 0.257 nan 8.210 nan 0.000 0.438 111 V N 6.956 126.868 119.914 -0.004 0.000 2.350 111 V HA 0.364 4.484 4.120 0.001 0.000 0.276 111 V C -0.327 175.766 176.094 -0.001 0.000 1.028 111 V CA -0.572 61.728 62.300 0.001 0.000 0.860 111 V CB 1.637 33.458 31.823 -0.004 0.000 0.990 111 V HN 0.401 nan 8.190 nan 0.000 0.453 112 L N 4.967 126.198 121.223 0.013 0.000 2.333 112 L HA 0.606 4.947 4.340 0.001 0.000 0.280 112 L C -0.674 176.232 176.870 0.060 0.000 1.004 112 L CA -0.408 54.444 54.840 0.021 0.000 0.820 112 L CB 1.464 43.522 42.059 -0.001 0.000 1.247 112 L HN 0.737 nan 8.230 nan 0.000 0.416 113 H N 4.159 123.213 119.070 -0.026 0.000 2.541 113 H HA 0.599 5.155 4.556 0.001 0.000 0.316 113 H C -1.550 173.775 175.328 -0.005 0.000 1.043 113 H CA -0.182 55.858 56.048 -0.014 0.000 1.232 113 H CB 0.702 30.455 29.762 -0.015 0.000 1.406 113 H HN 0.641 nan 8.280 nan 0.000 0.469 114 D N 3.761 123.923 120.400 -0.396 0.000 2.613 114 D HA 0.077 4.717 4.640 0.001 0.000 0.230 114 D C -0.367 175.763 176.300 -0.283 0.000 1.365 114 D CA -0.407 53.437 54.000 -0.261 0.000 0.976 114 D CB 1.532 42.266 40.800 -0.111 0.000 1.415 114 D HN 0.618 nan 8.370 nan 0.000 0.589 115 T N 1.072 115.474 114.554 -0.254 0.000 3.278 115 T HA 0.077 4.427 4.350 0.001 0.000 0.251 115 T C 0.590 175.245 174.700 -0.075 0.000 1.039 115 T CA -0.070 61.933 62.100 -0.160 0.000 0.935 115 T CB -0.201 68.605 68.868 -0.103 0.000 1.034 115 T HN 0.458 nan 8.240 nan 0.000 0.575 116 S N 1.742 117.401 115.700 -0.068 0.000 3.484 116 S HA -0.130 4.340 4.470 0.001 0.000 0.384 116 S C 0.368 174.954 174.600 -0.023 0.000 0.932 116 S CA -0.122 58.054 58.200 -0.039 0.000 1.293 116 S CB -1.704 61.476 63.200 -0.033 0.000 0.919 116 S HN 0.575 nan 8.310 nan 0.000 0.540 117 L N 1.348 122.560 121.223 -0.017 0.000 2.453 117 L HA 0.188 4.529 4.340 0.001 0.000 0.272 117 L C -1.439 175.426 176.870 -0.009 0.000 1.182 117 L CA -1.613 53.225 54.840 -0.004 0.000 0.858 117 L CB -0.177 41.884 42.059 0.003 0.000 1.120 117 L HN 0.141 nan 8.230 nan 0.000 0.474 118 P HA -0.048 nan 4.420 nan 0.000 0.266 118 P C -0.788 176.498 177.300 -0.023 0.000 1.186 118 P CA 0.120 63.213 63.100 -0.011 0.000 0.767 118 P CB 0.395 32.093 31.700 -0.003 0.000 0.820 119 D N 0.778 121.159 120.400 -0.031 0.000 2.313 119 D HA 0.082 4.722 4.640 0.001 0.000 0.247 119 D C 0.009 176.275 176.300 -0.056 0.000 1.094 119 D CA -0.252 53.721 54.000 -0.046 0.000 0.925 119 D CB 0.763 41.533 40.800 -0.050 0.000 1.188 119 D HN -0.001 nan 8.370 nan 0.000 0.430 120 V N 2.309 122.176 119.914 -0.079 0.000 2.583 120 V HA -0.057 4.064 4.120 0.001 0.000 0.302 120 V C 0.996 177.047 176.094 -0.071 0.000 1.033 120 V CA 0.501 62.750 62.300 -0.084 0.000 1.194 120 V CB -0.212 31.536 31.823 -0.124 0.000 0.879 120 V HN 0.582 nan 8.190 nan 0.000 0.482 121 S N 4.458 120.136 115.700 -0.038 0.000 2.745 121 S HA 0.713 5.183 4.470 0.001 0.000 0.292 121 S C 1.203 175.802 174.600 -0.003 0.000 1.133 121 S CA -0.229 57.954 58.200 -0.029 0.000 0.998 121 S CB 1.880 65.073 63.200 -0.012 0.000 1.087 121 S HN 0.926 nan 8.310 nan 0.000 0.551 122 A N 0.974 123.789 122.820 -0.008 0.000 1.933 122 A HA -0.044 4.277 4.320 0.001 0.000 0.218 122 A C 2.368 179.997 177.584 0.075 0.000 1.175 122 A CA 2.247 54.303 52.037 0.032 0.000 0.628 122 A CB -1.923 17.078 19.000 0.002 0.000 0.814 122 A HN 1.180 nan 8.150 nan 0.000 0.444 123 T N -2.511 112.068 114.554 0.041 0.000 2.904 123 T HA -0.129 4.221 4.350 0.001 0.000 0.267 123 T C 1.371 176.096 174.700 0.042 0.000 1.059 123 T CA 1.491 63.613 62.100 0.037 0.000 1.137 123 T CB -0.431 68.449 68.868 0.021 0.000 0.879 123 T HN 0.358 nan 8.240 nan 0.000 0.467 124 D N 0.492 120.921 120.400 0.047 0.000 2.097 124 D HA -0.038 4.603 4.640 0.001 0.000 0.195 124 D C 1.554 177.896 176.300 0.070 0.000 0.989 124 D CA 0.958 54.984 54.000 0.044 0.000 0.827 124 D CB -0.519 40.297 40.800 0.026 0.000 0.966 124 D HN 0.462 nan 8.370 nan 0.000 0.456 125 F N 1.796 121.706 119.950 -0.067 0.000 2.325 125 F HA -0.048 4.479 4.527 0.001 0.000 0.299 125 F C 2.129 177.901 175.800 -0.046 0.000 1.090 125 F CA 0.921 58.876 58.000 -0.075 0.000 1.392 125 F CB 0.074 39.014 39.000 -0.100 0.000 1.053 125 F HN -0.109 nan 8.300 nan 0.000 0.521 126 E N 0.143 120.350 120.200 0.011 0.000 2.118 126 E HA -0.255 4.095 4.350 0.001 0.000 0.195 126 E C 1.819 178.356 176.600 -0.106 0.000 0.992 126 E CA 1.394 57.766 56.400 -0.048 0.000 0.804 126 E CB -0.142 29.562 29.700 0.007 0.000 0.741 126 E HN 0.437 nan 8.360 nan 0.000 0.458 127 K N 0.374 120.723 120.400 -0.084 0.000 2.486 127 K HA 0.030 4.350 4.320 0.001 0.000 0.194 127 K C 0.037 176.574 176.600 -0.105 0.000 1.033 127 K CA 0.066 56.311 56.287 -0.069 0.000 1.004 127 K CB 0.492 32.975 32.500 -0.029 0.000 0.798 127 K HN -0.083 nan 8.250 nan 0.000 0.495 128 V N 2.663 122.449 119.914 -0.214 0.000 2.432 128 V HA -0.001 4.120 4.120 0.001 0.000 0.271 128 V C -0.051 175.933 176.094 -0.183 0.000 1.046 128 V CA -0.858 61.314 62.300 -0.212 0.000 0.945 128 V CB 1.050 32.639 31.823 -0.390 0.000 0.992 128 V HN 0.158 nan 8.190 nan 0.000 0.471 129 D N 4.428 124.790 120.400 -0.062 0.000 2.343 129 D HA 0.136 4.776 4.640 0.001 0.000 0.255 129 D C 0.780 177.076 176.300 -0.006 0.000 1.187 129 D CA 0.057 54.029 54.000 -0.047 0.000 0.875 129 D CB 1.379 42.150 40.800 -0.048 0.000 1.136 129 D HN 0.442 nan 8.370 nan 0.000 0.469 130 L N 2.896 124.092 121.223 -0.046 0.000 2.446 130 L HA -0.049 4.292 4.340 0.001 0.000 0.219 130 L C 2.401 179.218 176.870 -0.088 0.000 1.116 130 L CA 0.675 55.499 54.840 -0.026 0.000 0.844 130 L CB -0.418 41.434 42.059 -0.345 0.000 0.970 130 L HN 0.493 nan 8.230 nan 0.000 0.457 131 T N -2.680 111.826 114.554 -0.080 0.000 2.849 131 T HA -0.261 4.089 4.350 0.001 0.000 0.270 131 T C 1.661 176.258 174.700 -0.171 0.000 1.066 131 T CA 1.223 63.290 62.100 -0.055 0.000 1.130 131 T CB -0.320 68.543 68.868 -0.008 0.000 0.864 131 T HN 0.441 nan 8.240 nan 0.000 0.481 132 Q N 0.223 119.779 119.800 -0.407 0.000 2.297 132 Q HA 0.154 4.494 4.340 0.001 0.000 0.204 132 Q C -0.137 175.484 176.000 -0.632 0.000 0.962 132 Q CA 0.525 55.954 55.803 -0.622 0.000 0.879 132 Q CB -0.167 27.988 28.738 -0.970 0.000 0.947 132 Q HN 0.607 nan 8.270 nan 0.000 0.462 133 F N 0.529 120.470 119.950 -0.014 0.000 2.422 133 F HA 0.218 4.746 4.527 0.001 0.000 0.333 133 F C 1.154 176.977 175.800 0.039 0.000 1.095 133 F CA -0.924 57.089 58.000 0.021 0.000 1.038 133 F CB 1.138 40.148 39.000 0.015 0.000 1.156 133 F HN -0.144 nan 8.300 nan 0.000 0.483 134 K N 0.857 121.431 120.400 0.289 0.000 2.370 134 K HA 0.115 4.435 4.320 0.001 0.000 0.194 134 K C -0.276 176.494 176.600 0.283 0.000 1.070 134 K CA -0.030 56.391 56.287 0.223 0.000 0.998 134 K CB 1.029 33.643 32.500 0.190 0.000 0.911 134 K HN 0.576 nan 8.250 nan 0.000 0.533 135 W N 1.447 122.827 121.300 0.133 0.000 3.022 135 W HA 0.542 5.202 4.660 0.000 0.000 0.335 135 W C -1.888 174.684 176.519 0.087 0.000 1.133 135 W CA -1.161 56.246 57.345 0.103 0.000 1.219 135 W CB 1.498 31.015 29.460 0.094 0.000 1.409 135 W HN -0.147 nan 8.180 nan 0.000 0.507 136 I N 4.107 124.746 120.570 0.116 0.000 2.582 136 I HA 0.219 4.389 4.170 0.001 0.000 0.292 136 I C -1.201 175.067 176.117 0.252 0.000 1.066 136 I CA -0.838 60.544 61.300 0.138 0.000 1.053 136 I CB 2.750 40.744 38.000 -0.011 0.000 1.241 136 I HN 0.385 nan 8.210 nan 0.000 0.421 137 H N 5.904 125.077 119.070 0.171 0.000 2.782 137 H HA 0.644 5.200 4.556 0.001 0.000 0.347 137 H C -1.714 173.640 175.328 0.043 0.000 1.038 137 H CA -0.324 55.841 56.048 0.196 0.000 1.255 137 H CB 1.595 31.538 29.762 0.300 0.000 1.623 137 H HN 0.449 nan 8.280 nan 0.000 0.525 138 I N 4.324 124.597 120.570 -0.495 0.000 2.418 138 I HA 0.152 4.323 4.170 0.001 0.000 0.287 138 I C -0.215 175.639 176.117 -0.438 0.000 1.008 138 I CA -0.616 60.446 61.300 -0.397 0.000 1.104 138 I CB 1.765 39.574 38.000 -0.318 0.000 1.264 138 I HN 0.640 nan 8.210 nan 0.000 0.438 139 E N 6.202 126.232 120.200 -0.282 0.000 2.003 139 E HA 0.194 4.544 4.350 0.001 0.000 0.279 139 E C 0.438 176.958 176.600 -0.133 0.000 1.132 139 E CA -0.501 55.804 56.400 -0.159 0.000 0.888 139 E CB 0.714 30.387 29.700 -0.046 0.000 1.056 139 E HN 0.810 nan 8.360 nan 0.000 0.399 140 G N 4.418 113.139 108.800 -0.131 0.000 2.138 140 G HA2 -0.135 3.826 3.960 0.001 0.000 0.263 140 G HA3 -0.135 3.826 3.960 0.001 0.000 0.263 140 G C 0.312 175.164 174.900 -0.081 0.000 1.103 140 G CA 0.135 45.169 45.100 -0.110 0.000 1.014 140 G HN 0.737 nan 8.290 nan 0.000 0.418 141 R N 1.868 122.319 120.500 -0.081 0.000 4.480 141 R HA 0.047 4.388 4.340 0.001 0.000 0.131 141 R C 0.147 176.415 176.300 -0.053 0.000 1.015 141 R CA 0.014 56.077 56.100 -0.061 0.000 0.941 141 R CB 0.126 30.390 30.300 -0.061 0.000 1.426 141 R HN 0.557 nan 8.270 nan 0.000 0.435 142 N N 1.526 120.187 118.700 -0.065 0.000 2.918 142 N HA 0.178 4.918 4.740 0.001 0.000 0.247 142 N C 0.255 175.725 175.510 -0.066 0.000 1.117 142 N CA 0.389 53.406 53.050 -0.056 0.000 1.005 142 N CB 1.406 39.858 38.487 -0.059 0.000 1.297 142 N HN 0.424 nan 8.380 nan 0.000 0.513 143 A N 2.298 125.091 122.820 -0.045 0.000 1.873 143 A HA -0.278 4.042 4.320 0.001 0.000 0.218 143 A C 2.252 179.805 177.584 -0.052 0.000 1.193 143 A CA 2.341 54.354 52.037 -0.040 0.000 0.629 143 A CB -1.040 17.966 19.000 0.011 0.000 0.826 143 A HN 0.735 nan 8.150 nan 0.000 0.447 144 S N -0.883 114.798 115.700 -0.031 0.000 2.442 144 S HA -0.136 4.335 4.470 0.001 0.000 0.236 144 S C 1.615 176.175 174.600 -0.066 0.000 1.007 144 S CA 1.394 59.574 58.200 -0.034 0.000 0.965 144 S CB -0.266 62.928 63.200 -0.011 0.000 0.773 144 S HN 0.562 nan 8.310 nan 0.000 0.504 145 E N 1.490 121.643 120.200 -0.079 0.000 2.060 145 E HA -0.016 4.334 4.350 0.001 0.000 0.189 145 E C 2.342 178.847 176.600 -0.159 0.000 0.974 145 E CA 0.841 57.183 56.400 -0.097 0.000 0.808 145 E CB -0.513 29.137 29.700 -0.083 0.000 0.768 145 E HN 0.714 nan 8.360 nan 0.000 0.453 146 Q N 0.525 120.213 119.800 -0.187 0.000 2.181 146 Q HA -0.115 4.225 4.340 0.001 0.000 0.205 146 Q C 2.279 178.085 176.000 -0.324 0.000 0.980 146 Q CA 1.039 56.680 55.803 -0.271 0.000 0.862 146 Q CB -0.029 28.566 28.738 -0.238 0.000 0.905 146 Q HN 0.064 nan 8.270 nan 0.000 0.429 147 V N 1.144 120.884 119.914 -0.289 0.000 2.295 147 V HA -0.301 3.819 4.120 0.001 0.000 0.246 147 V C 2.003 177.869 176.094 -0.380 0.000 1.049 147 V CA 1.922 63.959 62.300 -0.439 0.000 1.024 147 V CB -0.419 31.229 31.823 -0.291 0.000 0.648 147 V HN 0.326 nan 8.190 nan 0.000 0.447 148 K N -0.438 119.830 120.400 -0.220 0.000 2.044 148 K HA -0.231 4.090 4.320 0.001 0.000 0.210 148 K C 2.153 178.670 176.600 -0.138 0.000 1.049 148 K CA 1.962 58.166 56.287 -0.138 0.000 0.927 148 K CB -0.355 32.101 32.500 -0.074 0.000 0.713 148 K HN 0.404 nan 8.250 nan 0.000 0.443 149 M N 0.677 120.142 119.600 -0.225 0.000 2.065 149 M HA -0.216 4.264 4.480 0.001 0.000 0.259 149 M C 2.255 178.417 176.300 -0.230 0.000 1.071 149 M CA 1.762 56.871 55.300 -0.318 0.000 1.109 149 M CB -0.650 31.392 32.600 -0.931 0.000 1.313 149 M HN 0.078 nan 8.290 nan 0.000 0.408 150 L N -0.192 120.828 121.223 -0.339 0.000 2.042 150 L HA -0.262 4.078 4.340 0.001 0.000 0.210 150 L C 2.647 179.427 176.870 -0.151 0.000 1.076 150 L CA 1.514 56.192 54.840 -0.271 0.000 0.749 150 L CB -0.802 41.004 42.059 -0.421 0.000 0.893 150 L HN 0.395 nan 8.230 nan 0.000 0.432 151 Q N -0.482 119.201 119.800 -0.196 0.000 2.096 151 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 151 Q C 2.363 178.377 176.000 0.024 0.000 0.982 151 Q CA 1.637 57.410 55.803 -0.051 0.000 0.850 151 Q CB -0.203 28.502 28.738 -0.056 0.000 0.901 151 Q HN 0.375 nan 8.270 nan 0.000 0.422 152 R N 0.727 121.254 120.500 0.045 0.000 2.091 152 R HA -0.167 4.173 4.340 0.001 0.000 0.238 152 R C 2.090 178.473 176.300 0.138 0.000 1.136 152 R CA 1.415 57.582 56.100 0.112 0.000 0.959 152 R CB -0.227 30.185 30.300 0.186 0.000 0.856 152 R HN 0.253 nan 8.270 nan 0.000 0.437 153 I N 0.877 121.531 120.570 0.141 0.000 2.179 153 I HA -0.268 3.903 4.170 0.001 0.000 0.242 153 I C 1.783 177.971 176.117 0.117 0.000 1.088 153 I CA 1.276 62.648 61.300 0.121 0.000 1.357 153 I CB -0.498 37.549 38.000 0.078 0.000 1.051 153 I HN 0.202 nan 8.210 nan 0.000 0.409 154 D N 1.252 121.703 120.400 0.085 0.000 2.133 154 D HA -0.186 4.455 4.640 0.001 0.000 0.195 154 D C 2.238 178.590 176.300 0.086 0.000 0.997 154 D CA 1.756 55.805 54.000 0.083 0.000 0.840 154 D CB -0.138 40.718 40.800 0.093 0.000 0.947 154 D HN 0.363 nan 8.370 nan 0.000 0.452 155 A N -0.240 122.634 122.820 0.089 0.000 1.969 155 A HA -0.207 4.113 4.320 0.001 0.000 0.218 155 A C 2.006 179.634 177.584 0.075 0.000 1.169 155 A CA 1.943 54.021 52.037 0.069 0.000 0.635 155 A CB -0.804 18.233 19.000 0.062 0.000 0.810 155 A HN 0.397 nan 8.150 nan 0.000 0.445 156 H N 0.441 119.526 119.070 0.024 0.000 2.293 156 H HA -0.109 4.447 4.556 0.001 0.000 0.300 156 H C 1.952 177.289 175.328 0.014 0.000 1.082 156 H CA 2.043 58.103 56.048 0.019 0.000 1.308 156 H CB -0.080 29.698 29.762 0.027 0.000 1.375 156 H HN 0.392 nan 8.280 nan 0.000 0.495 157 N N -0.274 118.538 118.700 0.187 0.000 2.205 157 N HA -0.152 4.588 4.740 0.001 0.000 0.186 157 N C 1.963 177.480 175.510 0.011 0.000 1.015 157 N CA 1.734 54.847 53.050 0.106 0.000 0.862 157 N CB -0.769 37.774 38.487 0.093 0.000 0.986 157 N HN 0.689 nan 8.380 nan 0.000 0.429 158 T N -1.588 112.967 114.554 0.001 0.000 3.007 158 T HA -0.013 4.337 4.350 0.001 0.000 0.270 158 T C 1.444 176.120 174.700 -0.041 0.000 1.107 158 T CA 0.717 62.809 62.100 -0.013 0.000 1.118 158 T CB -0.052 68.815 68.868 -0.002 0.000 0.889 158 T HN 0.224 nan 8.240 nan 0.000 0.506 159 R N 0.853 121.301 120.500 -0.087 0.000 2.359 159 R HA 0.262 4.602 4.340 0.001 0.000 0.231 159 R C -0.002 176.232 176.300 -0.110 0.000 0.913 159 R CA -0.071 55.967 56.100 -0.104 0.000 1.075 159 R CB 0.272 30.489 30.300 -0.139 0.000 1.087 159 R HN 0.442 nan 8.270 nan 0.000 0.515 160 Q N 1.259 121.007 119.800 -0.088 0.000 2.365 160 Q HA 0.385 4.725 4.340 0.001 0.000 0.269 160 Q C -2.438 173.550 176.000 -0.019 0.000 1.061 160 Q CA -2.492 53.278 55.803 -0.055 0.000 0.816 160 Q CB 1.864 30.583 28.738 -0.032 0.000 1.325 160 Q HN -0.056 nan 8.270 nan 0.000 0.446 161 P HA 0.040 nan 4.420 nan 0.000 0.268 161 P C -2.010 175.294 177.300 0.007 0.000 1.208 161 P CA -0.882 62.216 63.100 -0.002 0.000 0.777 161 P CB 0.146 31.845 31.700 -0.001 0.000 0.875 162 P HA -0.165 nan 4.420 nan 0.000 0.215 162 P C 1.664 178.974 177.300 0.016 0.000 1.153 162 P CA 2.211 65.317 63.100 0.010 0.000 0.853 162 P CB -0.500 31.205 31.700 0.007 0.000 0.788 163 E N -0.446 119.763 120.200 0.015 0.000 2.160 163 E HA -0.218 4.132 4.350 0.001 0.000 0.195 163 E C 2.003 178.620 176.600 0.028 0.000 0.991 163 E CA 2.046 58.457 56.400 0.019 0.000 0.810 163 E CB -1.889 27.820 29.700 0.014 0.000 0.742 163 E HN 0.455 nan 8.360 nan 0.000 0.466 164 Q N 0.163 119.982 119.800 0.031 0.000 2.247 164 Q HA 0.287 4.627 4.340 0.001 0.000 0.204 164 Q C 1.051 177.093 176.000 0.070 0.000 0.872 164 Q CA 0.201 56.032 55.803 0.047 0.000 0.951 164 Q CB -0.403 28.361 28.738 0.043 0.000 1.099 164 Q HN 0.561 nan 8.270 nan 0.000 0.501 165 K N 0.171 120.603 120.400 0.054 0.000 2.382 165 K HA 0.398 4.718 4.320 0.001 0.000 0.275 165 K C -0.415 176.213 176.600 0.048 0.000 1.009 165 K CA -0.233 56.091 56.287 0.062 0.000 0.970 165 K CB 0.884 33.401 32.500 0.029 0.000 0.934 165 K HN 0.414 nan 8.250 nan 0.000 0.479 166 I N 4.490 125.091 120.570 0.051 0.000 2.416 166 I HA 0.069 4.240 4.170 0.001 0.000 0.288 166 I C 0.594 176.638 176.117 -0.122 0.000 1.051 166 I CA -0.443 60.854 61.300 -0.006 0.000 1.375 166 I CB 0.584 38.578 38.000 -0.011 0.000 1.407 166 I HN 0.333 nan 8.210 nan 0.000 0.516 167 R N 5.524 125.875 120.500 -0.247 0.000 2.490 167 R HA 0.602 4.942 4.340 0.001 0.000 0.278 167 R C -0.775 175.007 176.300 -0.864 0.000 1.069 167 R CA -0.674 55.066 56.100 -0.599 0.000 1.080 167 R CB 1.077 30.851 30.300 -0.877 0.000 1.030 167 R HN 0.312 nan 8.270 nan 0.000 0.491 168 V N 1.235 120.681 119.914 -0.780 0.000 2.686 168 V HA 0.400 4.520 4.120 0.001 0.000 0.306 168 V C -0.333 175.564 176.094 -0.328 0.000 1.065 168 V CA -0.697 61.298 62.300 -0.507 0.000 0.894 168 V CB 2.135 33.822 31.823 -0.226 0.000 1.004 168 V HN 0.999 nan 8.190 nan 0.000 0.424 169 S N 3.414 119.111 115.700 -0.005 0.000 2.568 169 S HA 0.933 5.404 4.470 0.001 0.000 0.293 169 S C -1.145 173.585 174.600 0.217 0.000 1.089 169 S CA -0.797 57.594 58.200 0.318 0.000 0.945 169 S CB 2.243 66.004 63.200 0.935 0.000 1.077 169 S HN 0.487 nan 8.310 nan 0.000 0.485 170 V N 1.273 121.285 119.914 0.163 0.000 2.760 170 V HA 0.561 4.681 4.120 0.001 0.000 0.309 170 V C -0.724 175.429 176.094 0.097 0.000 1.077 170 V CA -0.594 61.690 62.300 -0.028 0.000 0.910 170 V CB 1.802 33.570 31.823 -0.091 0.000 1.008 170 V HN 1.043 nan 8.190 nan 0.000 0.424 171 E N 2.994 123.192 120.200 -0.003 0.000 2.171 171 E HA 0.634 4.984 4.350 0.001 0.000 0.271 171 E C -1.636 174.939 176.600 -0.042 0.000 0.916 171 E CA -0.536 55.929 56.400 0.109 0.000 0.774 171 E CB 2.068 31.872 29.700 0.173 0.000 1.128 171 E HN 0.461 nan 8.360 nan 0.000 0.403 172 V N 5.705 125.577 119.914 -0.070 0.000 2.257 172 V HA 0.143 4.264 4.120 0.001 0.000 0.269 172 V C 0.595 176.676 176.094 -0.022 0.000 1.040 172 V CA -0.346 61.886 62.300 -0.113 0.000 0.813 172 V CB 0.908 32.569 31.823 -0.271 0.000 1.065 172 V HN 0.806 nan 8.190 nan 0.000 0.457 173 E N 2.706 122.895 120.200 -0.018 0.000 2.490 173 E HA 0.147 4.497 4.350 0.001 0.000 0.209 173 E C 0.257 176.838 176.600 -0.032 0.000 0.971 173 E CA 0.064 56.461 56.400 -0.006 0.000 0.988 173 E CB 0.691 30.396 29.700 0.008 0.000 1.029 173 E HN 0.381 nan 8.360 nan 0.000 0.496 174 K N 1.576 121.946 120.400 -0.050 0.000 2.156 174 K HA 0.400 4.720 4.320 0.001 0.000 0.254 174 K C -2.529 174.005 176.600 -0.111 0.000 0.950 174 K CA -2.432 53.810 56.287 -0.074 0.000 0.849 174 K CB 1.233 33.694 32.500 -0.065 0.000 1.100 174 K HN -0.093 nan 8.250 nan 0.000 0.434 175 P HA 0.329 nan 4.420 nan 0.000 0.241 175 P C -1.010 176.137 177.300 -0.254 0.000 1.780 175 P CA -0.349 62.555 63.100 -0.327 0.000 1.111 175 P CB 0.229 31.523 31.700 -0.676 0.000 1.852 176 R N 0.726 121.152 120.500 -0.123 0.000 2.574 176 R HA 0.449 4.789 4.340 0.001 0.000 0.288 176 R C 1.440 177.766 176.300 0.044 0.000 1.004 176 R CA -0.625 55.457 56.100 -0.029 0.000 0.895 176 R CB 1.126 31.410 30.300 -0.027 0.000 1.191 176 R HN 0.132 nan 8.270 nan 0.000 0.444 177 E N 2.819 123.112 120.200 0.155 0.000 2.114 177 E HA -0.300 4.051 4.350 0.001 0.000 0.199 177 E C 1.483 178.260 176.600 0.295 0.000 1.008 177 E CA 2.303 58.889 56.400 0.311 0.000 0.810 177 E CB -0.684 29.157 29.700 0.235 0.000 0.739 177 E HN 0.845 nan 8.360 nan 0.000 0.456 178 E N 0.423 120.718 120.200 0.157 0.000 2.118 178 E HA -0.139 4.211 4.350 0.001 0.000 0.195 178 E C 2.202 178.884 176.600 0.137 0.000 0.992 178 E CA 1.438 57.916 56.400 0.130 0.000 0.804 178 E CB -0.493 29.248 29.700 0.069 0.000 0.741 178 E HN 0.546 nan 8.360 nan 0.000 0.458 179 L N -0.168 121.106 121.223 0.086 0.000 2.275 179 L HA -0.065 4.275 4.340 0.001 0.000 0.215 179 L C 2.176 179.164 176.870 0.197 0.000 1.119 179 L CA 0.730 55.609 54.840 0.065 0.000 0.790 179 L CB -0.477 41.567 42.059 -0.025 0.000 0.919 179 L HN 0.102 nan 8.230 nan 0.000 0.443 180 F N 1.182 121.291 119.950 0.265 0.000 2.184 180 F HA -0.335 4.192 4.527 0.000 0.000 0.301 180 F C 2.763 178.764 175.800 0.334 0.000 1.076 180 F CA 1.731 59.924 58.000 0.322 0.000 1.295 180 F CB -0.280 38.776 39.000 0.094 0.000 1.026 180 F HN 0.328 nan 8.300 nan 0.000 0.494 181 Q N 0.153 120.196 119.800 0.406 0.000 2.364 181 Q HA -0.146 4.194 4.340 0.001 0.000 0.207 181 Q C 1.860 178.083 176.000 0.371 0.000 0.970 181 Q CA 1.187 57.184 55.803 0.324 0.000 0.888 181 Q CB -0.559 28.323 28.738 0.239 0.000 0.951 181 Q HN 0.490 nan 8.270 nan 0.000 0.469 182 L N -0.424 120.986 121.223 0.313 0.000 2.156 182 L HA -0.054 4.286 4.340 0.001 0.000 0.208 182 L C 1.931 178.930 176.870 0.215 0.000 1.095 182 L CA 0.752 55.731 54.840 0.230 0.000 0.770 182 L CB -0.517 41.551 42.059 0.014 0.000 0.914 182 L HN 0.130 nan 8.230 nan 0.000 0.439 183 F N 0.969 120.985 119.950 0.108 0.000 2.184 183 F HA -0.206 4.321 4.527 0.001 0.000 0.301 183 F C 2.407 178.177 175.800 -0.050 0.000 1.076 183 F CA 1.531 59.556 58.000 0.042 0.000 1.295 183 F CB -0.872 38.173 39.000 0.076 0.000 1.026 183 F HN 0.074 nan 8.300 nan 0.000 0.494 184 G N -2.473 106.359 108.800 0.054 0.000 2.848 184 G HA2 -0.013 3.947 3.960 0.001 0.000 0.208 184 G HA3 -0.013 3.947 3.960 0.001 0.000 0.208 184 G C -0.298 174.249 174.900 -0.589 0.000 1.152 184 G CA 0.111 45.028 45.100 -0.306 0.000 0.789 184 G HN 0.278 nan 8.290 nan 0.000 0.531 185 Y N -1.062 119.228 120.300 -0.017 0.000 2.570 185 Y HA 0.597 5.148 4.550 0.000 0.000 0.345 185 Y C 0.652 176.504 175.900 -0.080 0.000 1.014 185 Y CA -0.521 57.548 58.100 -0.050 0.000 1.063 185 Y CB 2.106 40.532 38.460 -0.057 0.000 1.272 185 Y HN 0.342 nan 8.280 nan 0.000 0.477 186 G N 1.608 110.448 108.800 0.066 0.000 2.719 186 G HA2 -0.169 3.791 3.960 0.001 0.000 0.686 186 G HA3 -0.169 3.791 3.960 0.001 0.000 0.686 186 G C -0.368 174.492 174.900 -0.067 0.000 1.201 186 G CA -0.336 44.746 45.100 -0.030 0.000 0.768 186 G HN 0.671 nan 8.290 nan 0.000 0.629 187 D N -0.808 119.523 120.400 -0.115 0.000 2.162 187 D HA 0.037 4.677 4.640 0.001 0.000 0.203 187 D C 1.222 177.485 176.300 -0.061 0.000 0.967 187 D CA 1.543 55.482 54.000 -0.101 0.000 0.840 187 D CB 0.486 41.185 40.800 -0.169 0.000 0.972 187 D HN 0.316 nan 8.370 nan 0.000 0.482 188 V N 1.664 121.546 119.914 -0.052 0.000 2.540 188 V HA 0.297 4.417 4.120 0.001 0.000 0.302 188 V C -0.107 175.887 176.094 -0.167 0.000 1.035 188 V CA -0.707 61.539 62.300 -0.090 0.000 0.873 188 V CB 2.594 34.412 31.823 -0.008 0.000 0.992 188 V HN -0.224 nan 8.190 nan 0.000 0.428 189 V N 5.093 124.852 119.914 -0.259 0.000 2.444 189 V HA 0.513 4.633 4.120 0.001 0.000 0.294 189 V C -0.779 175.152 176.094 -0.271 0.000 1.022 189 V CA -0.497 61.669 62.300 -0.223 0.000 0.850 189 V CB 1.478 33.191 31.823 -0.183 0.000 0.992 189 V HN 0.672 nan 8.190 nan 0.000 0.426 190 F N 3.804 123.795 119.950 0.069 0.000 2.410 190 F HA 0.609 5.136 4.527 0.000 0.000 0.349 190 F C 0.182 176.005 175.800 0.039 0.000 1.117 190 F CA -0.594 57.481 58.000 0.126 0.000 1.104 190 F CB 1.804 40.929 39.000 0.208 0.000 1.122 190 F HN 0.302 nan 8.300 nan 0.000 0.483 191 V N 3.980 124.043 119.914 0.249 0.000 2.513 191 V HA 0.599 4.719 4.120 0.001 0.000 0.299 191 V C -0.329 175.883 176.094 0.197 0.000 1.035 191 V CA -0.488 61.928 62.300 0.193 0.000 0.889 191 V CB 1.859 33.841 31.823 0.265 0.000 0.988 191 V HN 0.838 nan 8.190 nan 0.000 0.440 192 S N 5.074 120.851 115.700 0.127 0.000 2.610 192 S HA 0.342 4.813 4.470 0.001 0.000 0.273 192 S C 1.069 175.666 174.600 -0.006 0.000 1.274 192 S CA -0.113 58.116 58.200 0.048 0.000 1.023 192 S CB 1.387 64.588 63.200 0.002 0.000 0.962 192 S HN 0.894 nan 8.310 nan 0.000 0.523 193 K N 0.781 121.069 120.400 -0.187 0.000 2.059 193 K HA -0.245 4.076 4.320 0.001 0.000 0.212 193 K C 0.827 177.231 176.600 -0.327 0.000 1.050 193 K CA 2.354 58.298 56.287 -0.573 0.000 0.927 193 K CB -0.491 31.466 32.500 -0.906 0.000 0.714 193 K HN 0.712 nan 8.250 nan 0.000 0.447 194 D N -0.117 120.171 120.400 -0.186 0.000 2.178 194 D HA -0.100 4.540 4.640 0.001 0.000 0.202 194 D C 1.870 178.190 176.300 0.033 0.000 0.974 194 D CA 0.719 54.671 54.000 -0.080 0.000 0.841 194 D CB 0.032 40.784 40.800 -0.080 0.000 0.953 194 D HN 0.047 nan 8.370 nan 0.000 0.478 195 V N 0.996 120.944 119.914 0.056 0.000 2.379 195 V HA -0.165 3.956 4.120 0.001 0.000 0.245 195 V C 2.453 178.709 176.094 0.271 0.000 1.044 195 V CA 1.582 63.962 62.300 0.135 0.000 1.036 195 V CB -0.727 31.162 31.823 0.110 0.000 0.664 195 V HN 0.180 nan 8.190 nan 0.000 0.453 196 A N 0.123 123.112 122.820 0.282 0.000 1.865 196 A HA -0.283 4.037 4.320 0.001 0.000 0.217 196 A C 2.281 180.158 177.584 0.487 0.000 1.191 196 A CA 2.292 54.616 52.037 0.478 0.000 0.623 196 A CB -0.473 18.843 19.000 0.527 0.000 0.826 196 A HN 0.546 nan 8.150 nan 0.000 0.444 197 K N -1.634 118.951 120.400 0.308 0.000 2.097 197 K HA -0.145 4.175 4.320 0.001 0.000 0.205 197 K C 2.040 178.743 176.600 0.171 0.000 1.050 197 K CA 1.483 57.921 56.287 0.252 0.000 0.938 197 K CB -0.311 32.278 32.500 0.148 0.000 0.718 197 K HN 0.797 nan 8.250 nan 0.000 0.442 198 H N 0.876 119.998 119.070 0.086 0.000 2.421 198 H HA -0.015 4.541 4.556 0.000 0.000 0.298 198 H C 1.490 176.847 175.328 0.048 0.000 1.087 198 H CA 1.256 57.337 56.048 0.055 0.000 1.330 198 H CB -0.021 29.769 29.762 0.047 0.000 1.388 198 H HN 0.050 nan 8.280 nan 0.000 0.526 199 L N -0.581 120.673 121.223 0.052 0.000 2.610 199 L HA 0.124 4.465 4.340 0.001 0.000 0.232 199 L C 1.759 178.404 176.870 -0.376 0.000 1.149 199 L CA 0.687 55.481 54.840 -0.077 0.000 0.872 199 L CB 0.003 42.196 42.059 0.224 0.000 0.992 199 L HN 0.743 nan 8.230 nan 0.000 0.447 200 G N -0.648 107.999 108.800 -0.255 0.000 2.176 200 G HA2 -0.269 3.691 3.960 0.001 0.000 0.232 200 G HA3 -0.269 3.691 3.960 0.001 0.000 0.232 200 G C 0.168 174.929 174.900 -0.232 0.000 0.986 200 G CA -0.562 44.371 45.100 -0.277 0.000 0.643 200 G HN 0.193 nan 8.290 nan 0.000 0.522 201 F N 0.959 120.988 119.950 0.132 0.000 2.443 201 F HA 0.474 5.001 4.527 0.001 0.000 0.353 201 F C 1.559 177.481 175.800 0.203 0.000 1.101 201 F CA -0.340 57.749 58.000 0.148 0.000 1.226 201 F CB 1.002 40.111 39.000 0.181 0.000 1.140 201 F HN -0.101 nan 8.300 nan 0.000 0.557 202 Q N 1.106 121.079 119.800 0.288 0.000 2.282 202 Q HA 0.128 4.468 4.340 0.001 0.000 0.206 202 Q C -0.060 175.928 176.000 -0.021 0.000 0.878 202 Q CA 0.127 56.048 55.803 0.196 0.000 0.944 202 Q CB 0.561 29.362 28.738 0.105 0.000 1.100 202 Q HN 0.703 nan 8.270 nan 0.000 0.509 203 S N -2.769 112.717 115.700 -0.357 0.000 2.587 203 S HA 0.643 5.113 4.470 0.001 0.000 0.269 203 S C 0.470 174.415 174.600 -1.091 0.000 1.154 203 S CA -0.249 57.273 58.200 -1.129 0.000 0.824 203 S CB 0.972 63.817 63.200 -0.592 0.000 1.118 203 S HN -0.038 nan 8.310 nan 0.000 0.462 204 A N 1.126 123.208 122.820 -1.230 0.000 1.908 204 A HA -0.043 4.277 4.320 0.001 0.000 0.218 204 A C 1.828 179.299 177.584 -0.188 0.000 1.181 204 A CA 2.279 54.109 52.037 -0.346 0.000 0.627 204 A CB -1.371 17.601 19.000 -0.048 0.000 0.818 204 A HN 0.902 nan 8.150 nan 0.000 0.445 205 E N 0.229 120.299 120.200 -0.216 0.000 2.033 205 E HA -0.216 4.134 4.350 0.001 0.000 0.199 205 E C 1.947 178.468 176.600 -0.131 0.000 1.011 205 E CA 1.900 58.219 56.400 -0.133 0.000 0.815 205 E CB -0.381 29.241 29.700 -0.130 0.000 0.755 205 E HN 0.768 nan 8.360 nan 0.000 0.451 206 E N 0.070 120.187 120.200 -0.138 0.000 2.058 206 E HA -0.243 4.107 4.350 0.001 0.000 0.194 206 E C 2.065 178.461 176.600 -0.340 0.000 0.997 206 E CA 1.091 57.434 56.400 -0.094 0.000 0.801 206 E CB -0.260 29.495 29.700 0.092 0.000 0.746 206 E HN 0.296 nan 8.360 nan 0.000 0.450 207 A N 1.292 123.840 122.820 -0.453 0.000 1.883 207 A HA -0.196 4.125 4.320 0.001 0.000 0.217 207 A C 2.233 179.549 177.584 -0.447 0.000 1.186 207 A CA 1.264 52.824 52.037 -0.795 0.000 0.624 207 A CB -0.746 18.133 19.000 -0.201 0.000 0.822 207 A HN 0.128 nan 8.150 nan 0.000 0.444 208 L N -1.247 119.878 121.223 -0.163 0.000 1.994 208 L HA -0.200 4.140 4.340 0.001 0.000 0.208 208 L C 2.866 179.727 176.870 -0.015 0.000 1.071 208 L CA 1.691 56.521 54.840 -0.017 0.000 0.745 208 L CB -0.536 41.542 42.059 0.031 0.000 0.892 208 L HN 0.343 nan 8.230 nan 0.000 0.431 209 R N -0.225 120.233 120.500 -0.069 0.000 2.159 209 R HA -0.124 4.216 4.340 0.001 0.000 0.237 209 R C 2.212 178.499 176.300 -0.023 0.000 1.131 209 R CA 1.159 57.237 56.100 -0.036 0.000 0.982 209 R CB -0.483 29.792 30.300 -0.042 0.000 0.868 209 R HN 0.475 nan 8.270 nan 0.000 0.453 210 G N 0.005 108.720 108.800 -0.143 0.000 2.492 210 G HA2 -0.086 3.875 3.960 0.001 0.000 0.214 210 G HA3 -0.086 3.875 3.960 0.001 0.000 0.214 210 G C 1.286 176.186 174.900 0.001 0.000 1.147 210 G CA 0.005 45.069 45.100 -0.060 0.000 0.809 210 G HN 0.126 nan 8.290 nan 0.000 0.533 211 L N -1.241 119.945 121.223 -0.062 0.000 2.513 211 L HA 0.271 4.611 4.340 0.001 0.000 0.222 211 L C 2.251 179.159 176.870 0.063 0.000 1.096 211 L CA -0.161 54.681 54.840 0.003 0.000 0.857 211 L CB -0.129 41.946 42.059 0.026 0.000 1.026 211 L HN 0.176 nan 8.230 nan 0.000 0.469 212 Y N 1.598 121.905 120.300 0.011 0.000 2.193 212 Y HA -0.266 4.285 4.550 0.001 0.000 0.285 212 Y C 2.308 178.226 175.900 0.030 0.000 1.166 212 Y CA 1.683 59.805 58.100 0.036 0.000 1.181 212 Y CB -0.354 38.115 38.460 0.016 0.000 0.976 212 Y HN 0.152 nan 8.280 nan 0.000 0.520 213 G N -0.243 108.624 108.800 0.111 0.000 2.527 213 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 213 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 213 G C 1.602 176.465 174.900 -0.063 0.000 1.117 213 G CA 0.632 45.756 45.100 0.039 0.000 0.759 213 G HN 0.405 nan 8.290 nan 0.000 0.556 214 R N -0.163 120.282 120.500 -0.092 0.000 2.317 214 R HA 0.164 4.505 4.340 0.001 0.000 0.208 214 R C 0.756 177.021 176.300 -0.058 0.000 0.914 214 R CA 0.073 56.126 56.100 -0.077 0.000 1.060 214 R CB 0.234 30.464 30.300 -0.118 0.000 1.015 214 R HN 0.394 nan 8.270 nan 0.000 0.498 215 V N -0.653 119.148 119.914 -0.189 0.000 2.743 215 V HA 0.321 4.442 4.120 0.001 0.000 0.301 215 V C 0.527 176.484 176.094 -0.228 0.000 1.057 215 V CA -1.289 60.883 62.300 -0.214 0.000 1.006 215 V CB 1.494 33.109 31.823 -0.346 0.000 1.024 215 V HN 0.123 nan 8.190 nan 0.000 0.473 216 R N 2.386 122.772 120.500 -0.190 0.000 2.758 216 R HA 0.069 4.409 4.340 0.001 0.000 0.263 216 R C 0.249 176.476 176.300 -0.120 0.000 1.010 216 R CA -0.130 55.874 56.100 -0.160 0.000 1.114 216 R CB 0.322 30.531 30.300 -0.152 0.000 0.985 216 R HN 0.943 nan 8.270 nan 0.000 0.439 217 K N 1.293 121.652 120.400 -0.068 0.000 2.436 217 K HA 0.013 4.333 4.320 0.001 0.000 0.275 217 K C 0.717 177.323 176.600 0.008 0.000 0.999 217 K CA 1.346 57.626 56.287 -0.012 0.000 0.980 217 K CB 0.314 32.816 32.500 0.003 0.000 0.919 217 K HN 0.852 nan 8.250 nan 0.000 0.484 218 G N 1.568 110.407 108.800 0.065 0.000 2.284 218 G HA2 -0.320 3.640 3.960 0.001 0.000 0.247 218 G HA3 -0.320 3.640 3.960 0.001 0.000 0.247 218 G C 0.236 175.182 174.900 0.077 0.000 1.012 218 G CA 0.199 45.339 45.100 0.068 0.000 0.618 218 G HN 0.915 nan 8.290 nan 0.000 0.521 219 A N -0.436 122.410 122.820 0.043 0.000 2.366 219 A HA 0.659 4.979 4.320 0.001 0.000 0.250 219 A C 0.387 178.043 177.584 0.121 0.000 1.099 219 A CA 0.773 52.823 52.037 0.021 0.000 0.794 219 A CB 0.811 19.770 19.000 -0.069 0.000 1.056 219 A HN 1.243 nan 8.150 nan 0.000 0.499 220 V N 1.244 121.208 119.914 0.083 0.000 2.487 220 V HA 0.381 4.501 4.120 0.001 0.000 0.298 220 V C -0.627 175.515 176.094 0.078 0.000 1.028 220 V CA -0.498 61.884 62.300 0.137 0.000 0.860 220 V CB 1.246 33.115 31.823 0.078 0.000 0.991 220 V HN 0.748 nan 8.190 nan 0.000 0.427 221 L N 6.447 127.778 121.223 0.181 0.000 2.275 221 L HA 0.704 5.044 4.340 0.001 0.000 0.288 221 L C -0.411 176.521 176.870 0.104 0.000 1.046 221 L CA 0.214 55.130 54.840 0.127 0.000 0.805 221 L CB 1.563 43.768 42.059 0.243 0.000 1.193 221 L HN 0.476 nan 8.230 nan 0.000 0.426 222 V N 4.152 124.091 119.914 0.042 0.000 2.604 222 V HA 0.519 4.640 4.120 0.001 0.000 0.305 222 V C -0.777 175.478 176.094 0.269 0.000 1.043 222 V CA -0.651 61.740 62.300 0.151 0.000 0.888 222 V CB 1.745 33.634 31.823 0.109 0.000 0.995 222 V HN 0.890 nan 8.190 nan 0.000 0.429 223 C N 4.815 124.286 119.300 0.284 0.000 2.522 223 C HA 0.825 5.285 4.460 0.001 0.000 0.344 223 C C 0.246 175.351 174.990 0.192 0.000 1.104 223 C CA -0.333 58.844 59.018 0.265 0.000 1.317 223 C CB -0.047 27.857 27.740 0.273 0.000 1.896 223 C HN 1.120 nan 8.230 nan 0.000 0.443 224 A N 5.246 128.065 122.820 -0.001 0.000 2.290 224 A HA 0.661 4.981 4.320 0.001 0.000 0.310 224 A C -0.298 177.278 177.584 -0.014 0.000 1.202 224 A CA -0.331 51.548 52.037 -0.263 0.000 0.837 224 A CB 0.486 18.816 19.000 -1.116 0.000 1.139 224 A HN 1.037 nan 8.150 nan 0.000 0.509 225 W N 3.131 124.357 121.300 -0.124 0.000 1.710 225 W HA 0.428 5.088 4.660 0.000 0.000 0.326 225 W C 0.600 177.097 176.519 -0.038 0.000 0.801 225 W CA 0.108 57.427 57.345 -0.043 0.000 2.715 225 W CB 0.178 29.644 29.460 0.011 0.000 1.934 225 W HN 1.276 nan 8.180 nan 0.000 0.609 226 A N 1.327 124.147 122.820 -0.000 0.000 5.395 226 A HA -0.418 3.903 4.320 0.001 0.000 0.324 226 A C 1.328 178.964 177.584 0.086 0.000 1.813 226 A CA 2.374 54.410 52.037 -0.001 0.000 0.714 226 A CB -1.157 17.813 19.000 -0.050 0.000 1.374 226 A HN 0.423 nan 8.150 nan 0.000 0.390 227 E N 0.780 121.038 120.200 0.095 0.000 2.333 227 E HA -0.025 4.325 4.350 0.001 0.000 0.198 227 E C 1.407 178.085 176.600 0.130 0.000 1.007 227 E CA 1.275 57.733 56.400 0.097 0.000 0.845 227 E CB -0.146 29.600 29.700 0.077 0.000 0.766 227 E HN 0.658 nan 8.360 nan 0.000 0.507 228 E N 0.058 120.380 120.200 0.204 0.000 2.403 228 E HA 0.174 4.525 4.350 0.001 0.000 0.188 228 E C 0.777 177.515 176.600 0.229 0.000 1.056 228 E CA 0.074 56.597 56.400 0.204 0.000 0.892 228 E CB 0.187 30.012 29.700 0.209 0.000 1.049 228 E HN 0.274 nan 8.360 nan 0.000 0.465 229 G N 1.623 110.528 108.800 0.175 0.000 2.512 229 G HA2 -0.162 3.798 3.960 0.001 0.000 0.254 229 G HA3 -0.162 3.798 3.960 0.001 0.000 0.254 229 G C -0.393 174.562 174.900 0.092 0.000 1.199 229 G CA -0.430 44.738 45.100 0.113 0.000 0.941 229 G HN 0.562 nan 8.290 nan 0.000 0.569 230 A N -0.705 122.146 122.820 0.051 0.000 2.574 230 A HA 0.734 5.054 4.320 0.001 0.000 0.297 230 A C -1.305 176.361 177.584 0.138 0.000 1.062 230 A CA 0.442 52.529 52.037 0.082 0.000 0.686 230 A CB 1.896 20.938 19.000 0.071 0.000 1.285 230 A HN 0.993 nan 8.150 nan 0.000 0.403 231 D N -0.504 120.010 120.400 0.191 0.000 2.523 231 D HA 0.853 5.494 4.640 0.001 0.000 0.236 231 D C -0.259 176.155 176.300 0.190 0.000 1.094 231 D CA 0.426 54.540 54.000 0.190 0.000 0.942 231 D CB 2.113 43.012 40.800 0.165 0.000 1.447 231 D HN 1.026 nan 8.370 nan 0.000 0.479 232 A N 0.343 123.255 122.820 0.153 0.000 2.587 232 A HA 0.756 5.076 4.320 0.001 0.000 0.293 232 A C -2.083 175.556 177.584 0.093 0.000 1.087 232 A CA -0.531 51.589 52.037 0.138 0.000 0.692 232 A CB 1.364 20.449 19.000 0.142 0.000 1.291 232 A HN 0.398 nan 8.150 nan 0.000 0.407 233 L N 0.800 122.079 121.223 0.093 0.000 2.438 233 L HA 0.779 5.119 4.340 0.001 0.000 0.270 233 L C 0.304 177.200 176.870 0.043 0.000 0.972 233 L CA 0.336 55.186 54.840 0.017 0.000 0.831 233 L CB 1.787 43.829 42.059 -0.029 0.000 1.273 233 L HN 1.133 nan 8.230 nan 0.000 0.405 234 G N 3.448 112.225 108.800 -0.038 0.000 2.705 234 G HA2 0.567 4.527 3.960 0.001 0.000 0.299 234 G HA3 0.567 4.527 3.960 0.001 0.000 0.299 234 G C -2.234 172.619 174.900 -0.080 0.000 1.315 234 G CA -0.916 44.201 45.100 0.028 0.000 1.045 234 G HN 0.517 nan 8.290 nan 0.000 0.517 235 P HA -0.021 nan 4.420 nan 0.000 0.230 235 P C 0.469 177.748 177.300 -0.034 0.000 1.158 235 P CA 1.004 64.147 63.100 0.071 0.000 0.769 235 P CB 0.215 31.984 31.700 0.114 0.000 0.807 236 D N -1.629 118.738 120.400 -0.055 0.000 2.340 236 D HA 0.072 4.712 4.640 0.001 0.000 0.217 236 D C 1.395 177.640 176.300 -0.092 0.000 1.081 236 D CA 0.373 54.341 54.000 -0.053 0.000 0.842 236 D CB -0.594 40.191 40.800 -0.025 0.000 0.934 236 D HN 0.170 nan 8.370 nan 0.000 0.511 237 G N 0.464 109.161 108.800 -0.172 0.000 2.196 237 G HA2 -0.336 3.625 3.960 0.001 0.000 0.268 237 G HA3 -0.336 3.625 3.960 0.001 0.000 0.268 237 G C 0.608 175.435 174.900 -0.121 0.000 0.975 237 G CA 0.765 45.750 45.100 -0.191 0.000 0.648 237 G HN 0.851 nan 8.290 nan 0.000 0.538 238 K N -0.057 120.295 120.400 -0.079 0.000 2.276 238 K HA 0.781 5.102 4.320 0.001 0.000 0.283 238 K C 0.189 176.769 176.600 -0.033 0.000 1.044 238 K CA -0.073 56.188 56.287 -0.043 0.000 0.944 238 K CB 1.182 33.671 32.500 -0.019 0.000 1.012 238 K HN 1.223 nan 8.250 nan 0.000 0.472 239 L N 3.641 124.852 121.223 -0.020 0.000 2.278 239 L HA 0.467 4.807 4.340 0.001 0.000 0.287 239 L C -0.675 176.223 176.870 0.047 0.000 1.072 239 L CA -0.588 54.255 54.840 0.004 0.000 0.819 239 L CB 0.394 42.449 42.059 -0.007 0.000 1.176 239 L HN 0.683 nan 8.230 nan 0.000 0.435 240 L N 5.106 126.373 121.223 0.073 0.000 2.312 240 L HA 0.484 4.825 4.340 0.001 0.000 0.281 240 L C -0.502 176.468 176.870 0.167 0.000 1.070 240 L CA -0.569 54.334 54.840 0.106 0.000 0.805 240 L CB 1.166 43.281 42.059 0.092 0.000 1.174 240 L HN 0.646 nan 8.230 nan 0.000 0.434 241 H N 1.290 120.402 119.070 0.070 0.000 2.821 241 H HA 0.660 5.217 4.556 0.000 0.000 0.373 241 H C -1.311 174.083 175.328 0.110 0.000 1.165 241 H CA -0.467 55.630 56.048 0.081 0.000 1.154 241 H CB 2.198 31.988 29.762 0.046 0.000 1.765 241 H HN 0.533 nan 8.280 nan 0.000 0.549 242 S N 2.677 117.871 115.700 -0.844 0.000 2.541 242 S HA 0.325 4.795 4.470 0.001 0.000 0.280 242 S C -1.212 172.933 174.600 -0.758 0.000 1.112 242 S CA -0.933 56.953 58.200 -0.524 0.000 0.925 242 S CB 1.010 64.186 63.200 -0.039 0.000 1.067 242 S HN 0.731 nan 8.310 nan 0.000 0.479 243 D N 2.197 122.444 120.400 -0.256 0.000 2.384 243 D HA 0.561 5.202 4.640 0.001 0.000 0.244 243 D C 0.523 176.828 176.300 0.008 0.000 1.251 243 D CA 0.063 54.041 54.000 -0.037 0.000 0.961 243 D CB 0.874 41.649 40.800 -0.042 0.000 1.116 243 D HN 0.705 nan 8.370 nan 0.000 0.484 244 A N 0.033 122.875 122.820 0.037 0.000 2.272 244 A HA 0.481 4.802 4.320 0.001 0.000 0.275 244 A C -0.678 176.933 177.584 0.045 0.000 1.096 244 A CA -0.277 51.836 52.037 0.126 0.000 0.822 244 A CB 0.185 19.245 19.000 0.100 0.000 1.088 244 A HN 0.417 nan 8.150 nan 0.000 0.495 245 F N 0.684 120.648 119.950 0.024 0.000 2.449 245 F HA 0.335 4.862 4.527 0.000 0.000 0.344 245 F C -2.251 173.555 175.800 0.010 0.000 1.180 245 F CA -2.181 55.829 58.000 0.017 0.000 1.209 245 F CB 0.982 39.987 39.000 0.008 0.000 1.440 245 F HN 0.235 nan 8.300 nan 0.000 0.526 246 P HA 0.088 nan 4.420 nan 0.000 0.264 246 P C -2.250 175.091 177.300 0.069 0.000 1.193 246 P CA -0.694 62.449 63.100 0.070 0.000 0.763 246 P CB 0.038 31.758 31.700 0.033 0.000 0.810 247 P HA 0.208 nan 4.420 nan 0.000 0.276 247 P C -1.931 175.384 177.300 0.025 0.000 1.244 247 P CA -1.575 61.549 63.100 0.040 0.000 0.801 247 P CB -0.070 31.643 31.700 0.022 0.000 1.006 248 P HA -0.145 nan 4.420 nan 0.000 0.216 248 P C 0.578 177.882 177.300 0.008 0.000 1.157 248 P CA 2.055 65.163 63.100 0.014 0.000 0.880 248 P CB -0.113 31.594 31.700 0.012 0.000 0.791 249 R N -0.689 119.814 120.500 0.004 0.000 2.575 249 R HA 0.535 4.876 4.340 0.001 0.000 0.293 249 R C -1.035 175.262 176.300 -0.005 0.000 0.983 249 R CA -0.663 55.437 56.100 -0.001 0.000 0.887 249 R CB 0.420 30.718 30.300 -0.004 0.000 1.184 249 R HN -0.140 nan 8.270 nan 0.000 0.445 250 V N 4.207 124.117 119.914 -0.006 0.000 2.387 250 V HA 0.120 4.240 4.120 0.001 0.000 0.260 250 V C 1.718 177.799 176.094 -0.021 0.000 1.054 250 V CA 0.595 62.888 62.300 -0.013 0.000 0.967 250 V CB 0.825 32.642 31.823 -0.010 0.000 1.036 250 V HN 0.881 nan 8.190 nan 0.000 0.481 251 V N 1.315 121.210 119.914 -0.030 0.000 2.949 251 V HA 0.336 4.456 4.120 0.001 0.000 0.245 251 V C 0.454 176.519 176.094 -0.049 0.000 1.086 251 V CA 0.965 63.244 62.300 -0.036 0.000 1.097 251 V CB 0.450 32.252 31.823 -0.035 0.000 0.762 251 V HN 0.779 nan 8.190 nan 0.000 0.470 252 D N -1.655 118.706 120.400 -0.065 0.000 2.891 252 D HA 0.377 5.017 4.640 0.001 0.000 0.224 252 D C 0.188 176.430 176.300 -0.096 0.000 1.321 252 D CA 0.126 54.075 54.000 -0.086 0.000 0.929 252 D CB 1.907 42.636 40.800 -0.117 0.000 1.551 252 D HN -0.069 nan 8.370 nan 0.000 0.574 253 T N 2.571 117.079 114.554 -0.077 0.000 3.014 253 T HA 0.097 4.447 4.350 0.001 0.000 0.250 253 T C 0.593 175.255 174.700 -0.064 0.000 1.060 253 T CA -0.231 61.831 62.100 -0.064 0.000 1.040 253 T CB -0.113 68.728 68.868 -0.045 0.000 0.971 253 T HN 0.328 nan 8.240 nan 0.000 0.497 254 L N 2.456 123.633 121.223 -0.077 0.000 2.654 254 L HA 0.380 4.721 4.340 0.001 0.000 0.271 254 L C 1.153 178.005 176.870 -0.030 0.000 1.169 254 L CA 1.065 55.876 54.840 -0.049 0.000 0.947 254 L CB -0.731 41.295 42.059 -0.055 0.000 1.232 254 L HN 0.364 nan 8.230 nan 0.000 0.486 255 G N 2.873 111.715 108.800 0.069 0.000 2.176 255 G HA2 -0.252 3.709 3.960 0.001 0.000 0.232 255 G HA3 -0.252 3.709 3.960 0.001 0.000 0.232 255 G C 0.914 175.927 174.900 0.189 0.000 0.986 255 G CA 0.310 45.546 45.100 0.226 0.000 0.643 255 G HN 1.246 nan 8.290 nan 0.000 0.522 256 A N 0.364 123.227 122.820 0.073 0.000 1.933 256 A HA 0.322 4.643 4.320 0.001 0.000 0.218 256 A C 2.731 180.367 177.584 0.087 0.000 1.175 256 A CA 2.383 54.459 52.037 0.064 0.000 0.628 256 A CB -0.905 18.103 19.000 0.013 0.000 0.814 256 A HN 1.585 nan 8.150 nan 0.000 0.444 257 G N -0.383 108.451 108.800 0.056 0.000 2.408 257 G HA2 -0.188 3.772 3.960 0.001 0.000 0.217 257 G HA3 -0.188 3.772 3.960 0.001 0.000 0.217 257 G C 1.114 176.059 174.900 0.076 0.000 1.150 257 G CA 1.086 46.221 45.100 0.059 0.000 0.776 257 G HN 0.475 nan 8.290 nan 0.000 0.542 258 D N 0.348 120.779 120.400 0.051 0.000 2.178 258 D HA -0.061 4.579 4.640 0.001 0.000 0.202 258 D C 2.566 178.844 176.300 -0.037 0.000 0.974 258 D CA 1.247 55.242 54.000 -0.008 0.000 0.841 258 D CB -0.258 40.547 40.800 0.008 0.000 0.953 258 D HN 0.226 nan 8.370 nan 0.000 0.478 259 T N 0.574 115.163 114.554 0.058 0.000 2.857 259 T HA -0.086 4.264 4.350 0.001 0.000 0.266 259 T C 1.644 176.335 174.700 -0.015 0.000 1.048 259 T CA 0.275 62.395 62.100 0.033 0.000 1.139 259 T CB -0.287 68.663 68.868 0.137 0.000 0.874 259 T HN 0.110 nan 8.240 nan 0.000 0.455 260 F N 3.482 123.375 119.950 -0.095 0.000 2.046 260 F HA -0.178 4.349 4.527 0.001 0.000 0.297 260 F C 2.045 177.746 175.800 -0.165 0.000 1.123 260 F CA 1.381 59.322 58.000 -0.098 0.000 1.199 260 F CB -0.519 38.449 39.000 -0.054 0.000 0.972 260 F HN 0.023 nan 8.300 nan 0.000 0.474 261 N N 1.111 119.626 118.700 -0.307 0.000 2.061 261 N HA -0.218 4.523 4.740 0.001 0.000 0.193 261 N C 2.021 177.187 175.510 -0.574 0.000 1.030 261 N CA 1.791 54.371 53.050 -0.783 0.000 0.856 261 N CB -1.194 36.737 38.487 -0.926 0.000 1.023 261 N HN 0.464 nan 8.380 nan 0.000 0.424 262 A N 0.630 123.214 122.820 -0.393 0.000 1.933 262 A HA -0.096 4.224 4.320 0.001 0.000 0.218 262 A C 2.523 179.993 177.584 -0.190 0.000 1.175 262 A CA 1.802 53.662 52.037 -0.296 0.000 0.628 262 A CB -0.695 18.169 19.000 -0.227 0.000 0.814 262 A HN 0.289 nan 8.150 nan 0.000 0.444 263 S N -0.563 115.030 115.700 -0.178 0.000 2.368 263 S HA -0.110 4.360 4.470 0.001 0.000 0.224 263 S C 1.895 176.548 174.600 0.089 0.000 1.029 263 S CA 1.355 59.558 58.200 0.005 0.000 0.988 263 S CB -0.414 62.676 63.200 -0.183 0.000 0.838 263 S HN 0.346 nan 8.310 nan 0.000 0.462 264 V N 2.103 121.909 119.914 -0.180 0.000 2.343 264 V HA -0.160 3.960 4.120 0.001 0.000 0.247 264 V C 2.061 178.086 176.094 -0.115 0.000 1.051 264 V CA 1.468 63.699 62.300 -0.116 0.000 1.036 264 V CB -0.636 31.108 31.823 -0.131 0.000 0.654 264 V HN 0.434 nan 8.190 nan 0.000 0.451 265 I N -0.740 119.696 120.570 -0.223 0.000 2.163 265 I HA -0.298 3.873 4.170 0.001 0.000 0.243 265 I C 2.335 178.117 176.117 -0.559 0.000 1.085 265 I CA 2.106 63.039 61.300 -0.612 0.000 1.347 265 I CB -0.438 37.131 38.000 -0.718 0.000 1.044 265 I HN 0.355 nan 8.210 nan 0.000 0.408 266 F N 0.991 120.714 119.950 -0.378 0.000 2.095 266 F HA -0.305 4.222 4.527 0.000 0.000 0.298 266 F C 2.817 178.461 175.800 -0.261 0.000 1.104 266 F CA 2.062 59.903 58.000 -0.265 0.000 1.232 266 F CB -0.552 38.380 39.000 -0.113 0.000 0.987 266 F HN -0.034 nan 8.300 nan 0.000 0.475 267 S N 0.316 115.862 115.700 -0.257 0.000 2.348 267 S HA -0.165 4.305 4.470 0.001 0.000 0.221 267 S C 2.152 176.558 174.600 -0.325 0.000 1.033 267 S CA 1.648 59.610 58.200 -0.397 0.000 1.010 267 S CB -0.605 62.467 63.200 -0.213 0.000 0.891 267 S HN 0.442 nan 8.310 nan 0.000 0.442 268 L N 0.942 122.031 121.223 -0.223 0.000 2.083 268 L HA -0.065 4.276 4.340 0.001 0.000 0.209 268 L C 2.805 179.627 176.870 -0.080 0.000 1.083 268 L CA 1.327 56.114 54.840 -0.088 0.000 0.752 268 L CB -0.703 41.390 42.059 0.057 0.000 0.899 268 L HN 0.372 nan 8.230 nan 0.000 0.433 269 S N -0.351 115.192 115.700 -0.262 0.000 2.365 269 S HA -0.220 4.251 4.470 0.001 0.000 0.225 269 S C 1.841 176.319 174.600 -0.204 0.000 1.039 269 S CA 1.286 59.385 58.200 -0.168 0.000 1.033 269 S CB -0.109 62.901 63.200 -0.315 0.000 0.887 269 S HN 0.420 nan 8.310 nan 0.000 0.447 270 Q N 0.092 119.649 119.800 -0.404 0.000 2.515 270 Q HA 0.143 4.483 4.340 0.001 0.000 0.214 270 Q C 1.450 177.324 176.000 -0.210 0.000 0.971 270 Q CA 0.709 56.288 55.803 -0.373 0.000 0.952 270 Q CB -0.372 28.015 28.738 -0.584 0.000 0.999 270 Q HN 0.787 nan 8.270 nan 0.000 0.524 271 G N 1.211 109.931 108.800 -0.133 0.000 2.159 271 G HA2 -0.255 3.705 3.960 0.001 0.000 0.256 271 G HA3 -0.255 3.705 3.960 0.001 0.000 0.256 271 G C 0.270 175.128 174.900 -0.070 0.000 0.977 271 G CA -0.072 44.987 45.100 -0.068 0.000 0.652 271 G HN 0.163 nan 8.290 nan 0.000 0.531 272 R N 0.927 121.360 120.500 -0.112 0.000 2.801 272 R HA 0.487 4.827 4.340 0.001 0.000 0.273 272 R C 1.222 177.499 176.300 -0.038 0.000 1.080 272 R CA 0.488 56.534 56.100 -0.091 0.000 1.197 272 R CB 0.203 30.415 30.300 -0.147 0.000 1.109 272 R HN 0.757 nan 8.270 nan 0.000 0.535 273 S N -1.141 114.549 115.700 -0.017 0.000 2.652 273 S HA 0.134 4.605 4.470 0.001 0.000 0.270 273 S C 1.522 176.139 174.600 0.028 0.000 1.243 273 S CA -0.901 57.306 58.200 0.012 0.000 0.999 273 S CB 1.133 64.343 63.200 0.017 0.000 0.973 273 S HN 0.254 nan 8.310 nan 0.000 0.544 274 V N 1.382 121.325 119.914 0.047 0.000 2.282 274 V HA -0.213 3.907 4.120 0.001 0.000 0.249 274 V C 2.956 179.095 176.094 0.076 0.000 1.057 274 V CA 2.458 64.797 62.300 0.066 0.000 1.032 274 V CB -1.372 30.494 31.823 0.071 0.000 0.645 274 V HN 0.985 nan 8.190 nan 0.000 0.447 275 Q N 0.616 120.457 119.800 0.069 0.000 2.045 275 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 275 Q C 2.119 178.170 176.000 0.084 0.000 0.991 275 Q CA 2.373 58.222 55.803 0.078 0.000 0.851 275 Q CB -0.400 28.379 28.738 0.067 0.000 0.911 275 Q HN 0.725 nan 8.270 nan 0.000 0.418 276 E N -0.595 119.643 120.200 0.063 0.000 2.085 276 E HA -0.193 4.157 4.350 0.001 0.000 0.194 276 E C 1.871 178.523 176.600 0.086 0.000 0.994 276 E CA 0.998 57.434 56.400 0.061 0.000 0.801 276 E CB -0.254 29.453 29.700 0.013 0.000 0.743 276 E HN 0.510 nan 8.360 nan 0.000 0.453 277 A N 1.027 123.887 122.820 0.067 0.000 1.930 277 A HA -0.108 4.212 4.320 0.001 0.000 0.217 277 A C 2.164 179.817 177.584 0.115 0.000 1.175 277 A CA 0.762 52.847 52.037 0.080 0.000 0.627 277 A CB -0.485 18.536 19.000 0.036 0.000 0.815 277 A HN 0.119 nan 8.150 nan 0.000 0.443 278 L N -1.080 120.221 121.223 0.131 0.000 2.017 278 L HA -0.210 4.130 4.340 0.001 0.000 0.208 278 L C 2.831 179.822 176.870 0.202 0.000 1.073 278 L CA 1.935 56.889 54.840 0.190 0.000 0.745 278 L CB -0.431 41.739 42.059 0.185 0.000 0.894 278 L HN 0.465 nan 8.230 nan 0.000 0.432 279 R N -0.522 120.082 120.500 0.173 0.000 2.083 279 R HA -0.247 4.094 4.340 0.001 0.000 0.237 279 R C 2.370 178.743 176.300 0.121 0.000 1.137 279 R CA 1.894 58.103 56.100 0.181 0.000 0.951 279 R CB -0.403 30.003 30.300 0.177 0.000 0.851 279 R HN 0.187 nan 8.270 nan 0.000 0.434 280 F N 0.641 120.575 119.950 -0.026 0.000 2.134 280 F HA -0.012 4.515 4.527 0.001 0.000 0.299 280 F C 2.071 177.818 175.800 -0.087 0.000 1.097 280 F CA 1.857 59.811 58.000 -0.077 0.000 1.264 280 F CB -0.851 38.126 39.000 -0.039 0.000 1.001 280 F HN 0.130 nan 8.300 nan 0.000 0.479 281 G N -0.543 108.240 108.800 -0.029 0.000 2.469 281 G HA2 -0.317 3.643 3.960 0.001 0.000 0.219 281 G HA3 -0.317 3.643 3.960 0.001 0.000 0.219 281 G C 1.760 176.695 174.900 0.058 0.000 1.150 281 G CA 1.255 46.246 45.100 -0.181 0.000 0.763 281 G HN 0.515 nan 8.290 nan 0.000 0.561 282 C N -0.072 119.324 119.300 0.160 0.000 2.446 282 C HA 0.013 4.473 4.460 0.001 0.000 0.277 282 C C 2.948 177.895 174.990 -0.072 0.000 1.275 282 C CA 0.897 60.031 59.018 0.194 0.000 1.727 282 C CB -0.920 27.023 27.740 0.338 0.000 2.010 282 C HN 0.536 nan 8.230 nan 0.000 0.486 283 Q N 0.362 119.872 119.800 -0.484 0.000 2.030 283 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 283 Q C 2.347 178.086 176.000 -0.435 0.000 0.986 283 Q CA 1.826 57.151 55.803 -0.797 0.000 0.843 283 Q CB -0.315 27.905 28.738 -0.862 0.000 0.904 283 Q HN 0.578 nan 8.270 nan 0.000 0.420 284 V N 1.004 120.623 119.914 -0.491 0.000 2.343 284 V HA -0.283 3.837 4.120 0.001 0.000 0.247 284 V C 2.262 178.251 176.094 -0.174 0.000 1.051 284 V CA 1.811 63.879 62.300 -0.387 0.000 1.036 284 V CB -1.109 30.381 31.823 -0.556 0.000 0.654 284 V HN 0.409 nan 8.190 nan 0.000 0.451 285 A N 0.662 123.428 122.820 -0.090 0.000 1.933 285 A HA -0.057 4.263 4.320 0.001 0.000 0.218 285 A C 2.411 180.003 177.584 0.013 0.000 1.175 285 A CA 1.890 53.938 52.037 0.018 0.000 0.628 285 A CB -1.145 17.930 19.000 0.125 0.000 0.814 285 A HN 0.527 nan 8.150 nan 0.000 0.444 286 G N -0.526 108.287 108.800 0.023 0.000 2.402 286 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 286 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 286 G C 1.646 176.557 174.900 0.018 0.000 1.162 286 G CA 1.125 46.261 45.100 0.060 0.000 0.777 286 G HN 0.561 nan 8.290 nan 0.000 0.539 287 K N 0.719 121.102 120.400 -0.029 0.000 2.026 287 K HA -0.132 4.189 4.320 0.001 0.000 0.208 287 K C 2.471 179.044 176.600 -0.044 0.000 1.048 287 K CA 1.679 57.941 56.287 -0.041 0.000 0.929 287 K CB -0.127 32.324 32.500 -0.082 0.000 0.713 287 K HN 0.262 nan 8.250 nan 0.000 0.439 288 K N 0.623 120.992 120.400 -0.051 0.000 2.103 288 K HA -0.150 4.170 4.320 0.001 0.000 0.207 288 K C 1.701 178.249 176.600 -0.088 0.000 1.048 288 K CA 1.992 58.238 56.287 -0.069 0.000 0.930 288 K CB -0.600 31.875 32.500 -0.043 0.000 0.716 288 K HN 0.207 nan 8.250 nan 0.000 0.444 289 C N 0.374 119.642 119.300 -0.054 0.000 2.430 289 C HA 0.095 4.555 4.460 0.001 0.000 0.288 289 C C 2.158 177.121 174.990 -0.045 0.000 1.448 289 C CA 0.777 59.765 59.018 -0.050 0.000 1.784 289 C CB -1.354 26.374 27.740 -0.020 0.000 1.776 289 C HN 0.742 nan 8.230 nan 0.000 0.547 290 G N -0.721 108.056 108.800 -0.039 0.000 3.434 290 G HA2 0.466 4.426 3.960 0.001 0.000 0.258 290 G HA3 0.466 4.426 3.960 0.001 0.000 0.258 290 G C 0.094 174.968 174.900 -0.044 0.000 1.128 290 G CA 0.059 45.140 45.100 -0.031 0.000 0.792 290 G HN 0.440 nan 8.290 nan 0.000 0.539 291 L N -0.710 120.471 121.223 -0.069 0.000 2.393 291 L HA 0.466 4.807 4.340 0.001 0.000 0.260 291 L C -0.651 176.152 176.870 -0.113 0.000 1.002 291 L CA -1.265 53.528 54.840 -0.079 0.000 0.818 291 L CB 2.260 44.272 42.059 -0.079 0.000 1.369 291 L HN -0.176 nan 8.230 nan 0.000 0.412 292 Q N 1.274 121.018 119.800 -0.095 0.000 2.296 292 Q HA 0.518 4.858 4.340 0.001 0.000 0.263 292 Q C 0.416 176.324 176.000 -0.153 0.000 1.026 292 Q CA 1.408 57.146 55.803 -0.107 0.000 0.912 292 Q CB 0.870 29.571 28.738 -0.061 0.000 1.198 292 Q HN 0.769 nan 8.270 nan 0.000 0.407 293 G N 2.555 111.197 108.800 -0.263 0.000 2.562 293 G HA2 -0.325 3.636 3.960 0.001 0.000 0.250 293 G HA3 -0.325 3.636 3.960 0.001 0.000 0.250 293 G C -0.036 174.527 174.900 -0.562 0.000 1.269 293 G CA 0.100 44.964 45.100 -0.393 0.000 0.919 293 G HN 0.631 nan 8.290 nan 0.000 0.574 294 F N 0.442 120.373 119.950 -0.031 0.000 2.720 294 F HA 0.238 4.766 4.527 0.000 0.000 0.301 294 F C 2.258 178.030 175.800 -0.047 0.000 1.103 294 F CA 0.591 58.564 58.000 -0.044 0.000 1.291 294 F CB 0.285 39.254 39.000 -0.050 0.000 1.086 294 F HN 0.321 nan 8.300 nan 0.000 0.592 295 D N 0.685 121.143 120.400 0.096 0.000 2.087 295 D HA -0.154 4.486 4.640 0.001 0.000 0.192 295 D C 2.367 178.678 176.300 0.017 0.000 0.993 295 D CA 1.698 55.728 54.000 0.050 0.000 0.828 295 D CB -0.802 40.016 40.800 0.030 0.000 0.968 295 D HN 0.306 nan 8.370 nan 0.000 0.448 296 G N 1.298 110.096 108.800 -0.002 0.000 3.094 296 G HA2 -0.014 3.946 3.960 0.001 0.000 0.208 296 G HA3 -0.014 3.946 3.960 0.001 0.000 0.208 296 G C 1.655 176.543 174.900 -0.020 0.000 1.189 296 G CA 0.122 45.214 45.100 -0.012 0.000 0.856 296 G HN 0.429 nan 8.290 nan 0.000 0.510 297 I N -2.806 117.755 120.570 -0.015 0.000 2.286 297 I HA 0.336 4.506 4.170 0.001 0.000 0.245 297 I C 0.953 177.040 176.117 -0.050 0.000 1.104 297 I CA 0.943 62.221 61.300 -0.037 0.000 1.397 297 I CB -0.349 37.634 38.000 -0.029 0.000 1.072 297 I HN 0.062 nan 8.210 nan 0.000 0.417 298 V N 0.000 119.891 119.914 -0.039 0.000 2.409 298 V HA 0.000 4.120 4.120 0.001 0.000 0.244 298 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 298 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556