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 3fzj_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLKLQTLQAL ICIEEVGSLR AAAQLLHLSQ PALSAAIQQL EDELKAPLLV DATA SEQUENCE RTKRGVSLTS FGQAFMKHAR LIVTESRRAQ EEIGQLRGRW EGHITFAASP DATA SEQUENCE AIALAALPLA LASFAREFPD VTVNVRDGMY PAVSPQLRDG TLDFALTAAH DATA SEQUENCE KHDIDTDLEA QPLYVSDVVI VGQRQHPMAN ATRLAELQEC RWAFSSAPRG DATA SEQUENCE PGAIIRNAFA RYGLPEPKLG LVCESFLALP GVVAHSDLLT TMPRTLYERN DATA SEQUENCE AFKDQLCSIP LQDALPNPTI YVLRRHDLPV TPAAAGLIRW IQHHAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 3.444 124.695 121.223 0.047 0.000 2.483 2 L HA 0.243 4.581 4.340 -0.003 0.000 0.276 2 L C -0.009 176.895 176.870 0.056 0.000 1.213 2 L CA 0.341 55.226 54.840 0.075 0.000 0.843 2 L CB 0.267 42.404 42.059 0.131 0.000 1.107 2 L HN 0.604 nan 8.230 nan 0.000 0.487 3 K N 2.009 122.444 120.400 0.059 0.000 2.358 3 K HA 0.194 4.512 4.320 -0.003 0.000 0.260 3 K C 0.578 177.210 176.600 0.054 0.000 0.956 3 K CA -0.739 55.574 56.287 0.045 0.000 0.834 3 K CB 1.584 34.103 32.500 0.032 0.000 1.102 3 K HN 0.425 nan 8.250 nan 0.000 0.431 4 L N 4.402 125.650 121.223 0.042 0.000 2.042 4 L HA -0.217 4.122 4.340 -0.003 0.000 0.210 4 L C 2.329 179.222 176.870 0.038 0.000 1.076 4 L CA 2.000 56.863 54.840 0.039 0.000 0.749 4 L CB -0.412 41.663 42.059 0.026 0.000 0.893 4 L HN 0.892 nan 8.230 nan 0.000 0.432 5 Q N -1.385 118.434 119.800 0.032 0.000 2.135 5 Q HA -0.219 4.119 4.340 -0.003 0.000 0.204 5 Q C 1.826 177.848 176.000 0.037 0.000 0.981 5 Q CA 2.339 58.160 55.803 0.029 0.000 0.856 5 Q CB -0.101 28.651 28.738 0.023 0.000 0.902 5 Q HN 0.617 nan 8.270 nan 0.000 0.425 6 T N 1.423 116.004 114.554 0.046 0.000 2.821 6 T HA -0.068 4.280 4.350 -0.003 0.000 0.267 6 T C 1.826 176.576 174.700 0.084 0.000 1.046 6 T CA 0.946 63.080 62.100 0.055 0.000 1.139 6 T CB -0.113 68.784 68.868 0.050 0.000 0.871 6 T HN 0.250 nan 8.240 nan 0.000 0.454 7 L N 0.804 122.088 121.223 0.103 0.000 2.012 7 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 7 L C 2.894 179.810 176.870 0.077 0.000 1.073 7 L CA 1.542 56.457 54.840 0.125 0.000 0.748 7 L CB -0.715 41.401 42.059 0.094 0.000 0.891 7 L HN 0.326 nan 8.230 nan 0.000 0.431 8 Q N -0.202 119.626 119.800 0.047 0.000 2.124 8 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 8 Q C 2.433 178.452 176.000 0.031 0.000 0.977 8 Q CA 1.616 57.435 55.803 0.027 0.000 0.850 8 Q CB -0.277 28.471 28.738 0.017 0.000 0.901 8 Q HN 0.563 nan 8.270 nan 0.000 0.429 9 A N 0.739 123.582 122.820 0.039 0.000 1.902 9 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 9 A C 2.027 179.637 177.584 0.043 0.000 1.181 9 A CA 1.102 53.160 52.037 0.035 0.000 0.623 9 A CB -0.549 18.471 19.000 0.033 0.000 0.818 9 A HN 0.336 nan 8.150 nan 0.000 0.443 10 L N -0.073 121.189 121.223 0.065 0.000 2.056 10 L HA -0.082 4.257 4.340 -0.003 0.000 0.207 10 L C 2.217 179.128 176.870 0.068 0.000 1.078 10 L CA 1.619 56.508 54.840 0.081 0.000 0.749 10 L CB -0.448 41.695 42.059 0.141 0.000 0.901 10 L HN 0.433 nan 8.230 nan 0.000 0.433 11 I N -1.567 119.037 120.570 0.057 0.000 2.163 11 I HA -0.391 3.777 4.170 -0.003 0.000 0.243 11 I C 2.769 178.898 176.117 0.021 0.000 1.085 11 I CA 1.505 62.825 61.300 0.032 0.000 1.347 11 I CB -0.574 37.435 38.000 0.014 0.000 1.044 11 I HN 0.477 nan 8.210 nan 0.000 0.408 12 C N 1.183 120.495 119.300 0.019 0.000 2.413 12 C HA -0.166 4.293 4.460 -0.003 0.000 0.276 12 C C 2.767 177.767 174.990 0.017 0.000 1.248 12 C CA 0.827 59.853 59.018 0.014 0.000 1.742 12 C CB -0.907 26.840 27.740 0.013 0.000 2.017 12 C HN 0.408 nan 8.230 nan 0.000 0.481 13 I N 0.851 121.435 120.570 0.024 0.000 2.163 13 I HA -0.203 3.966 4.170 -0.003 0.000 0.243 13 I C 2.588 178.718 176.117 0.022 0.000 1.085 13 I CA 2.267 63.581 61.300 0.024 0.000 1.347 13 I CB -0.666 37.352 38.000 0.029 0.000 1.044 13 I HN 0.441 nan 8.210 nan 0.000 0.408 14 E N 1.387 121.603 120.200 0.028 0.000 2.085 14 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 14 E C 1.983 178.591 176.600 0.014 0.000 0.994 14 E CA 1.542 57.957 56.400 0.024 0.000 0.801 14 E CB -0.140 29.579 29.700 0.031 0.000 0.743 14 E HN 0.353 nan 8.360 nan 0.000 0.453 15 E N -0.165 120.041 120.200 0.010 0.000 2.085 15 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 15 E C 2.160 178.762 176.600 0.005 0.000 0.994 15 E CA 1.950 58.353 56.400 0.004 0.000 0.801 15 E CB -0.113 29.588 29.700 0.001 0.000 0.743 15 E HN 0.491 nan 8.360 nan 0.000 0.453 16 V N -4.091 115.827 119.914 0.007 0.000 3.621 16 V HA 0.449 4.567 4.120 -0.003 0.000 0.263 16 V C 1.441 177.539 176.094 0.007 0.000 1.272 16 V CA 0.771 63.075 62.300 0.006 0.000 1.080 16 V CB 0.350 32.178 31.823 0.007 0.000 0.816 16 V HN 0.247 nan 8.190 nan 0.000 0.451 17 G N -0.258 108.547 108.800 0.009 0.000 2.162 17 G HA2 0.002 3.960 3.960 -0.003 0.000 0.260 17 G HA3 0.002 3.960 3.960 -0.003 0.000 0.260 17 G C 0.228 175.133 174.900 0.009 0.000 0.976 17 G CA 0.781 45.887 45.100 0.009 0.000 0.655 17 G HN 1.643 nan 8.290 nan 0.000 0.533 18 S N -2.208 113.498 115.700 0.010 0.000 2.546 18 S HA 0.984 5.452 4.470 -0.003 0.000 0.274 18 S C 1.396 176.002 174.600 0.010 0.000 1.121 18 S CA 0.120 58.325 58.200 0.009 0.000 0.887 18 S CB 0.985 64.190 63.200 0.007 0.000 1.094 18 S HN 1.755 nan 8.310 nan 0.000 0.474 19 L N 1.447 122.676 121.223 0.010 0.000 2.027 19 L HA 0.245 4.583 4.340 -0.003 0.000 0.206 19 L C 2.943 179.818 176.870 0.009 0.000 1.074 19 L CA 2.852 57.698 54.840 0.010 0.000 0.745 19 L CB -2.438 39.627 42.059 0.009 0.000 0.898 19 L HN 1.259 nan 8.230 nan 0.000 0.433 20 R N -0.213 120.292 120.500 0.008 0.000 2.091 20 R HA 0.080 4.419 4.340 -0.003 0.000 0.238 20 R C 2.638 178.943 176.300 0.007 0.000 1.136 20 R CA 2.679 58.783 56.100 0.007 0.000 0.959 20 R CB -1.702 nan 30.300 nan 0.000 0.856 20 R HN 1.261 nan 8.270 nan 0.000 0.437 21 A N 0.515 123.340 122.820 0.007 0.000 1.930 21 A HA 0.300 4.618 4.320 -0.003 0.000 0.217 21 A C 2.805 180.394 177.584 0.009 0.000 1.175 21 A CA 1.805 53.846 52.037 0.007 0.000 0.627 21 A CB -0.731 18.274 19.000 0.007 0.000 0.815 21 A HN 0.926 nan 8.150 nan 0.000 0.443 22 A N -0.044 122.782 122.820 0.010 0.000 1.873 22 A HA 0.220 4.538 4.320 -0.003 0.000 0.215 22 A C 2.524 180.114 177.584 0.011 0.000 1.186 22 A CA 1.916 53.960 52.037 0.011 0.000 0.616 22 A CB -1.129 17.879 19.000 0.013 0.000 0.823 22 A HN 1.071 nan 8.150 nan 0.000 0.442 23 A N -1.177 121.649 122.820 0.010 0.000 1.917 23 A HA -0.123 4.195 4.320 -0.003 0.000 0.219 23 A C 2.430 180.020 177.584 0.009 0.000 1.182 23 A CA 3.051 55.094 52.037 0.010 0.000 0.633 23 A CB -1.264 17.741 19.000 0.009 0.000 0.819 23 A HN 0.889 nan 8.150 nan 0.000 0.448 24 Q N -1.421 118.384 119.800 0.009 0.000 2.061 24 Q HA 0.040 4.378 4.340 -0.003 0.000 0.204 24 Q C 2.609 178.615 176.000 0.010 0.000 0.984 24 Q CA 3.094 58.902 55.803 0.009 0.000 0.846 24 Q CB -1.832 nan 28.738 nan 0.000 0.902 24 Q HN 1.480 nan 8.270 nan 0.000 0.421 25 L N -0.265 120.964 121.223 0.010 0.000 2.083 25 L HA 0.400 4.738 4.340 -0.003 0.000 0.209 25 L C 3.034 179.910 176.870 0.011 0.000 1.083 25 L CA 2.512 57.358 54.840 0.010 0.000 0.752 25 L CB -1.786 nan 42.059 nan 0.000 0.899 25 L HN 1.099 nan 8.230 nan 0.000 0.433 26 L N -2.005 119.225 121.223 0.011 0.000 2.612 26 L HA 0.447 4.786 4.340 -0.003 0.000 0.230 26 L C 1.864 178.741 176.870 0.012 0.000 1.140 26 L CA 1.584 56.431 54.840 0.012 0.000 0.896 26 L CB -2.609 nan 42.059 nan 0.000 1.065 26 L HN 2.239 nan 8.230 nan 0.000 0.447 27 H N -3.061 116.016 119.070 0.011 0.000 2.677 27 H HA 0.357 4.912 4.556 -0.003 0.000 0.321 27 H C 0.073 175.407 175.328 0.010 0.000 1.171 27 H CA 0.696 56.750 56.048 0.011 0.000 1.139 27 H CB -2.752 nan 29.762 nan 0.000 1.515 27 H HN 2.563 nan 8.280 nan 0.000 0.423 28 L N 0.169 121.398 121.223 0.010 0.000 2.393 28 L HA 0.956 5.295 4.340 -0.003 0.000 0.260 28 L C 0.868 177.743 176.870 0.008 0.000 1.002 28 L CA -0.089 54.757 54.840 0.009 0.000 0.818 28 L CB 1.135 nan 42.059 nan 0.000 1.369 28 L HN 1.933 nan 8.230 nan 0.000 0.412 29 S N 0.983 116.688 115.700 0.007 0.000 2.546 29 S HA 0.371 4.839 4.470 -0.003 0.000 0.290 29 S C 1.509 176.112 174.600 0.006 0.000 1.290 29 S CA 1.238 59.442 58.200 0.006 0.000 1.069 29 S CB 0.894 64.097 63.200 0.005 0.000 0.846 29 S HN 2.248 nan 8.310 nan 0.000 0.495 30 Q N 4.489 124.292 119.800 0.006 0.000 2.152 30 Q HA -0.066 4.272 4.340 -0.003 0.000 0.206 30 Q C -0.503 175.500 176.000 0.005 0.000 0.985 30 Q CA 2.075 57.882 55.803 0.006 0.000 0.863 30 Q CB -2.516 nan 28.738 nan 0.000 0.904 30 Q HN 0.917 nan 8.270 nan 0.000 0.422 31 P HA 0.167 nan 4.420 nan 0.000 0.221 31 P C 1.433 178.735 177.300 0.003 0.000 1.155 31 P CA 1.332 64.434 63.100 0.003 0.000 0.812 31 P CB -0.052 31.649 31.700 0.002 0.000 0.801 32 A N 0.086 122.909 122.820 0.004 0.000 1.902 32 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 32 A C 2.092 179.680 177.584 0.006 0.000 1.181 32 A CA 1.426 53.466 52.037 0.005 0.000 0.623 32 A CB -1.616 17.387 19.000 0.006 0.000 0.818 32 A HN 0.145 nan 8.150 nan 0.000 0.443 33 L N 0.050 121.278 121.223 0.007 0.000 2.012 33 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 33 L C 2.529 179.403 176.870 0.007 0.000 1.073 33 L CA 2.639 57.484 54.840 0.009 0.000 0.748 33 L CB -0.962 41.103 42.059 0.010 0.000 0.891 33 L HN 0.299 nan 8.230 nan 0.000 0.431 34 S N -0.267 115.436 115.700 0.005 0.000 2.359 34 S HA -0.221 4.248 4.470 -0.003 0.000 0.224 34 S C 2.105 176.705 174.600 -0.001 0.000 1.035 34 S CA 1.233 59.434 58.200 0.002 0.000 1.018 34 S CB -0.706 62.495 63.200 0.002 0.000 0.876 34 S HN 0.710 nan 8.310 nan 0.000 0.448 35 A N 1.648 124.467 122.820 -0.001 0.000 1.884 35 A HA -0.122 4.197 4.320 -0.003 0.000 0.219 35 A C 2.372 179.954 177.584 -0.004 0.000 1.197 35 A CA 2.175 54.211 52.037 -0.003 0.000 0.637 35 A CB -1.295 17.704 19.000 -0.001 0.000 0.827 35 A HN 0.569 nan 8.150 nan 0.000 0.450 36 A N -0.292 122.528 122.820 0.000 0.000 1.877 36 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 36 A C 2.050 179.632 177.584 -0.002 0.000 1.186 36 A CA 1.644 53.682 52.037 0.002 0.000 0.620 36 A CB -0.506 18.499 19.000 0.009 0.000 0.822 36 A HN 0.446 nan 8.150 nan 0.000 0.443 37 I N -0.470 120.099 120.570 -0.002 0.000 2.179 37 I HA -0.218 3.950 4.170 -0.003 0.000 0.242 37 I C 2.608 178.710 176.117 -0.025 0.000 1.088 37 I CA 1.832 63.126 61.300 -0.009 0.000 1.357 37 I CB -1.496 36.503 38.000 -0.001 0.000 1.051 37 I HN 0.368 nan 8.210 nan 0.000 0.409 38 Q N 1.014 120.802 119.800 -0.020 0.000 2.181 38 Q HA -0.238 4.100 4.340 -0.003 0.000 0.205 38 Q C 2.225 178.204 176.000 -0.034 0.000 0.980 38 Q CA 1.666 57.453 55.803 -0.026 0.000 0.862 38 Q CB -0.311 28.417 28.738 -0.018 0.000 0.905 38 Q HN 0.496 nan 8.270 nan 0.000 0.429 39 Q N -0.973 118.811 119.800 -0.028 0.000 2.050 39 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 39 Q C 1.857 177.830 176.000 -0.045 0.000 0.980 39 Q CA 1.472 57.257 55.803 -0.029 0.000 0.840 39 Q CB -0.198 28.530 28.738 -0.017 0.000 0.898 39 Q HN 0.439 nan 8.270 nan 0.000 0.424 40 L N 0.967 122.159 121.223 -0.052 0.000 2.046 40 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 40 L C 1.710 178.499 176.870 -0.135 0.000 1.077 40 L CA 1.880 56.668 54.840 -0.088 0.000 0.747 40 L CB -0.306 41.700 42.059 -0.089 0.000 0.896 40 L HN 0.215 nan 8.230 nan 0.000 0.432 41 E N -0.660 119.470 120.200 -0.117 0.000 2.047 41 E HA -0.208 4.140 4.350 -0.003 0.000 0.191 41 E C 1.797 178.331 176.600 -0.111 0.000 0.987 41 E CA 1.272 57.596 56.400 -0.127 0.000 0.799 41 E CB -0.163 29.485 29.700 -0.087 0.000 0.752 41 E HN 0.505 nan 8.360 nan 0.000 0.449 42 D N 0.682 121.034 120.400 -0.079 0.000 2.123 42 D HA -0.178 4.461 4.640 -0.003 0.000 0.196 42 D C 1.790 178.046 176.300 -0.074 0.000 0.992 42 D CA 1.098 55.058 54.000 -0.066 0.000 0.833 42 D CB -0.094 40.678 40.800 -0.047 0.000 0.954 42 D HN 0.179 nan 8.370 nan 0.000 0.455 43 E N -0.205 119.949 120.200 -0.075 0.000 2.046 43 E HA -0.030 4.319 4.350 -0.003 0.000 0.190 43 E C 2.099 178.643 176.600 -0.093 0.000 0.982 43 E CA 0.229 56.586 56.400 -0.071 0.000 0.800 43 E CB -0.019 29.648 29.700 -0.055 0.000 0.756 43 E HN 0.191 nan 8.360 nan 0.000 0.449 44 L N 0.641 121.786 121.223 -0.130 0.000 2.450 44 L HA -0.108 4.230 4.340 -0.003 0.000 0.224 44 L C 0.607 177.369 176.870 -0.180 0.000 1.149 44 L CA 0.823 55.564 54.840 -0.165 0.000 0.816 44 L CB -0.292 41.619 42.059 -0.247 0.000 0.932 44 L HN 0.146 nan 8.230 nan 0.000 0.449 45 K N -0.657 119.649 120.400 -0.156 0.000 3.035 45 K HA -0.197 4.121 4.320 -0.003 0.000 0.262 45 K C -0.145 176.311 176.600 -0.240 0.000 1.024 45 K CA 0.399 56.592 56.287 -0.157 0.000 0.748 45 K CB -1.536 30.889 32.500 -0.125 0.000 1.247 45 K HN 0.415 nan 8.250 nan 0.000 0.482 46 A N 0.485 123.137 122.820 -0.281 0.000 2.488 46 A HA 0.572 4.890 4.320 -0.003 0.000 0.298 46 A C -2.709 174.751 177.584 -0.206 0.000 1.044 46 A CA -1.429 50.356 52.037 -0.421 0.000 0.693 46 A CB 1.306 19.826 19.000 -0.800 0.000 1.272 46 A HN -0.059 nan 8.150 nan 0.000 0.402 47 P HA 0.269 nan 4.420 nan 0.000 0.271 47 P C 0.156 177.529 177.300 0.121 0.000 1.220 47 P CA -0.010 63.117 63.100 0.046 0.000 0.768 47 P CB 0.896 32.656 31.700 0.100 0.000 0.848 48 L N 2.029 123.277 121.223 0.043 0.000 2.470 48 L HA 0.242 4.580 4.340 -0.003 0.000 0.219 48 L C 0.936 177.843 176.870 0.063 0.000 1.071 48 L CA 0.438 55.311 54.840 0.055 0.000 0.850 48 L CB -0.048 41.994 42.059 -0.028 0.000 1.040 48 L HN 0.284 nan 8.230 nan 0.000 0.475 49 L N 0.220 121.470 121.223 0.044 0.000 2.341 49 L HA 0.594 4.932 4.340 -0.003 0.000 0.267 49 L C -0.895 175.995 176.870 0.032 0.000 1.009 49 L CA -1.003 53.859 54.840 0.036 0.000 0.819 49 L CB 2.481 44.556 42.059 0.025 0.000 1.323 49 L HN -0.280 nan 8.230 nan 0.000 0.425 50 V N -1.740 118.189 119.914 0.025 0.000 2.638 50 V HA 0.746 4.864 4.120 -0.003 0.000 0.306 50 V C 0.067 176.169 176.094 0.013 0.000 1.052 50 V CA -0.936 61.376 62.300 0.019 0.000 0.885 50 V CB 1.326 33.158 31.823 0.016 0.000 0.999 50 V HN 0.847 nan 8.190 nan 0.000 0.424 51 R N 1.636 122.142 120.500 0.011 0.000 2.421 51 R HA 0.611 4.949 4.340 -0.003 0.000 0.305 51 R C 0.515 176.819 176.300 0.006 0.000 1.039 51 R CA 0.478 56.583 56.100 0.008 0.000 1.003 51 R CB -0.546 nan 30.300 nan 0.000 0.959 51 R HN 1.458 nan 8.270 nan 0.000 0.427 52 T N -1.689 112.868 114.554 0.006 0.000 2.919 52 T HA 0.627 4.975 4.350 -0.003 0.000 0.282 52 T C 1.731 176.433 174.700 0.003 0.000 1.020 52 T CA -0.008 62.094 62.100 0.004 0.000 0.994 52 T CB 1.406 70.276 68.868 0.003 0.000 1.180 52 T HN 0.701 nan 8.240 nan 0.000 0.566 53 K N -0.287 120.114 120.400 0.002 0.000 2.097 53 K HA 0.064 4.383 4.320 -0.003 0.000 0.206 53 K C 2.556 179.158 176.600 0.002 0.000 1.049 53 K CA 2.009 58.297 56.287 0.002 0.000 0.933 53 K CB -1.657 30.844 32.500 0.001 0.000 0.717 53 K HN 0.900 nan 8.250 nan 0.000 0.442 54 R N 0.051 120.552 120.500 0.002 0.000 2.310 54 R HA 0.498 4.836 4.340 -0.003 0.000 0.202 54 R C 1.781 178.083 176.300 0.004 0.000 0.933 54 R CA 1.468 57.570 56.100 0.002 0.000 1.054 54 R CB -0.827 29.474 30.300 0.002 0.000 0.985 54 R HN 1.318 nan 8.270 nan 0.000 0.489 55 G N -1.460 107.343 108.800 0.004 0.000 1.930 55 G HA2 0.211 4.169 3.960 -0.003 0.000 0.054 55 G HA3 0.211 4.169 3.960 -0.003 0.000 0.054 55 G C -0.621 174.283 174.900 0.007 0.000 0.902 55 G CA 0.269 45.373 45.100 0.006 0.000 1.168 55 G HN 1.159 nan 8.290 nan 0.000 0.383 56 V N -1.725 118.194 119.914 0.009 0.000 2.914 56 V HA 0.930 5.048 4.120 -0.003 0.000 0.314 56 V C -0.073 176.029 176.094 0.012 0.000 1.084 56 V CA -0.079 62.228 62.300 0.012 0.000 0.963 56 V CB 1.417 33.248 31.823 0.014 0.000 1.025 56 V HN 1.322 nan 8.190 nan 0.000 0.432 57 S N 1.444 117.152 115.700 0.013 0.000 2.599 57 S HA 0.784 5.253 4.470 -0.003 0.000 0.287 57 S C -0.719 173.893 174.600 0.020 0.000 1.105 57 S CA -0.761 57.447 58.200 0.013 0.000 0.899 57 S CB 1.491 64.695 63.200 0.006 0.000 1.100 57 S HN 0.763 nan 8.310 nan 0.000 0.482 58 L N 3.396 124.634 121.223 0.024 0.000 2.416 58 L HA 0.292 4.630 4.340 -0.003 0.000 0.272 58 L C 1.258 178.140 176.870 0.020 0.000 1.161 58 L CA -0.498 54.364 54.840 0.036 0.000 0.845 58 L CB 0.583 42.671 42.059 0.049 0.000 1.119 58 L HN 0.788 nan 8.230 nan 0.000 0.464 59 T N -1.368 113.204 114.554 0.030 0.000 2.667 59 T HA 0.029 4.378 4.350 -0.003 0.000 0.305 59 T C 1.405 176.066 174.700 -0.065 0.000 1.022 59 T CA -0.210 61.883 62.100 -0.012 0.000 0.995 59 T CB 0.793 69.691 68.868 0.049 0.000 1.026 59 T HN 0.746 nan 8.240 nan 0.000 0.527 60 S N 0.556 116.129 115.700 -0.212 0.000 2.374 60 S HA -0.178 4.290 4.470 -0.003 0.000 0.227 60 S C 1.728 176.210 174.600 -0.197 0.000 1.037 60 S CA 1.213 59.252 58.200 -0.268 0.000 1.024 60 S CB -1.193 61.737 63.200 -0.451 0.000 0.861 60 S HN 0.640 nan 8.310 nan 0.000 0.456 61 F N 2.831 122.803 119.950 0.037 0.000 2.102 61 F HA 0.167 4.692 4.527 -0.003 0.000 0.298 61 F C 2.954 178.808 175.800 0.091 0.000 1.105 61 F CA 0.456 58.487 58.000 0.051 0.000 1.239 61 F CB -1.482 37.522 39.000 0.008 0.000 0.991 61 F HN 0.361 nan 8.300 nan 0.000 0.474 62 G N -0.618 108.317 108.800 0.226 0.000 2.440 62 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.218 62 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.218 62 G C 1.546 176.560 174.900 0.191 0.000 1.154 62 G CA 0.776 45.993 45.100 0.195 0.000 0.767 62 G HN 0.368 nan 8.290 nan 0.000 0.552 63 Q N 0.164 120.030 119.800 0.110 0.000 2.050 63 Q HA 0.011 4.349 4.340 -0.003 0.000 0.202 63 Q C 3.043 179.095 176.000 0.086 0.000 0.980 63 Q CA 1.259 57.104 55.803 0.071 0.000 0.840 63 Q CB -0.288 28.463 28.738 0.021 0.000 0.898 63 Q HN 0.475 nan 8.270 nan 0.000 0.424 64 A N 0.508 123.401 122.820 0.122 0.000 1.902 64 A HA -0.202 4.117 4.320 -0.003 0.000 0.217 64 A C 1.863 179.577 177.584 0.216 0.000 1.181 64 A CA 1.210 53.335 52.037 0.146 0.000 0.623 64 A CB -0.771 18.346 19.000 0.195 0.000 0.818 64 A HN 0.443 nan 8.150 nan 0.000 0.443 65 F N -0.074 119.962 119.950 0.143 0.000 2.234 65 F HA -0.143 4.383 4.527 -0.003 0.000 0.299 65 F C 2.196 178.062 175.800 0.109 0.000 1.087 65 F CA 1.481 59.590 58.000 0.182 0.000 1.340 65 F CB -0.144 38.940 39.000 0.140 0.000 1.031 65 F HN 0.076 nan 8.300 nan 0.000 0.500 66 M N 1.163 120.819 119.600 0.093 0.000 2.108 66 M HA -0.239 4.239 4.480 -0.003 0.000 0.261 66 M C 2.215 178.427 176.300 -0.146 0.000 1.066 66 M CA 1.978 57.265 55.300 -0.022 0.000 1.107 66 M CB -1.417 31.200 32.600 0.029 0.000 1.356 66 M HN 0.293 nan 8.290 nan 0.000 0.406 67 K N -1.076 119.203 120.400 -0.201 0.000 2.097 67 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 67 K C 1.773 178.179 176.600 -0.323 0.000 1.049 67 K CA 1.430 57.557 56.287 -0.267 0.000 0.933 67 K CB -0.679 31.629 32.500 -0.320 0.000 0.717 67 K HN 0.378 nan 8.250 nan 0.000 0.442 68 H N 1.153 120.097 119.070 -0.211 0.000 2.326 68 H HA 0.045 4.599 4.556 -0.003 0.000 0.301 68 H C 2.470 177.596 175.328 -0.338 0.000 1.081 68 H CA 1.510 57.396 56.048 -0.271 0.000 1.334 68 H CB -0.386 29.175 29.762 -0.335 0.000 1.385 68 H HN 0.444 nan 8.280 nan 0.000 0.504 69 A N 1.737 124.316 122.820 -0.403 0.000 1.892 69 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 69 A C 2.548 180.055 177.584 -0.130 0.000 1.188 69 A CA 1.787 53.642 52.037 -0.303 0.000 0.631 69 A CB -0.533 18.312 19.000 -0.258 0.000 0.822 69 A HN 0.318 nan 8.150 nan 0.000 0.447 70 R N -1.446 118.987 120.500 -0.113 0.000 2.081 70 R HA -0.093 4.246 4.340 -0.003 0.000 0.235 70 R C 2.149 178.415 176.300 -0.056 0.000 1.131 70 R CA 1.405 57.464 56.100 -0.069 0.000 0.960 70 R CB -0.505 29.756 30.300 -0.066 0.000 0.856 70 R HN 0.490 nan 8.270 nan 0.000 0.436 71 L N 1.111 122.297 121.223 -0.061 0.000 2.027 71 L HA -0.114 4.224 4.340 -0.003 0.000 0.206 71 L C 1.962 178.819 176.870 -0.023 0.000 1.074 71 L CA 1.582 56.403 54.840 -0.032 0.000 0.745 71 L CB -0.307 41.740 42.059 -0.020 0.000 0.898 71 L HN 0.116 nan 8.230 nan 0.000 0.433 72 I N -1.629 118.921 120.570 -0.032 0.000 2.127 72 I HA -0.326 3.842 4.170 -0.003 0.000 0.241 72 I C 2.335 178.442 176.117 -0.016 0.000 1.075 72 I CA 1.490 62.776 61.300 -0.023 0.000 1.334 72 I CB -0.451 37.529 38.000 -0.033 0.000 1.040 72 I HN 0.072 nan 8.210 nan 0.000 0.405 73 V N 0.803 120.704 119.914 -0.023 0.000 2.295 73 V HA -0.285 3.833 4.120 -0.003 0.000 0.246 73 V C 2.709 178.794 176.094 -0.015 0.000 1.049 73 V CA 2.534 64.824 62.300 -0.016 0.000 1.024 73 V CB -1.224 30.588 31.823 -0.018 0.000 0.648 73 V HN 0.664 nan 8.190 nan 0.000 0.447 74 T N -2.485 112.058 114.554 -0.019 0.000 2.821 74 T HA -0.174 4.174 4.350 -0.003 0.000 0.267 74 T C 1.768 176.470 174.700 0.004 0.000 1.046 74 T CA 1.246 63.339 62.100 -0.012 0.000 1.139 74 T CB -0.300 68.561 68.868 -0.012 0.000 0.871 74 T HN 0.366 nan 8.240 nan 0.000 0.454 75 E N 1.548 121.750 120.200 0.002 0.000 2.077 75 E HA -0.051 4.297 4.350 -0.003 0.000 0.193 75 E C 2.662 179.267 176.600 0.009 0.000 0.989 75 E CA 1.227 57.631 56.400 0.008 0.000 0.800 75 E CB -0.497 29.206 29.700 0.004 0.000 0.746 75 E HN 0.601 nan 8.360 nan 0.000 0.452 76 S N 0.706 116.410 115.700 0.005 0.000 2.368 76 S HA -0.168 4.301 4.470 -0.003 0.000 0.225 76 S C 1.953 176.562 174.600 0.014 0.000 1.030 76 S CA 1.248 59.453 58.200 0.008 0.000 0.999 76 S CB -0.138 63.066 63.200 0.007 0.000 0.844 76 S HN 0.242 nan 8.310 nan 0.000 0.459 77 R N 1.234 121.744 120.500 0.016 0.000 2.066 77 R HA 0.038 4.376 4.340 -0.003 0.000 0.232 77 R C 2.435 178.762 176.300 0.045 0.000 1.131 77 R CA 1.039 57.158 56.100 0.031 0.000 0.955 77 R CB -0.127 30.186 30.300 0.021 0.000 0.851 77 R HN 0.266 nan 8.270 nan 0.000 0.432 78 R N 0.019 120.543 120.500 0.040 0.000 2.096 78 R HA -0.097 4.242 4.340 -0.003 0.000 0.235 78 R C 2.333 178.648 176.300 0.026 0.000 1.127 78 R CA 1.329 57.455 56.100 0.043 0.000 0.968 78 R CB -0.331 29.994 30.300 0.042 0.000 0.861 78 R HN 0.289 nan 8.270 nan 0.000 0.440 79 A N 1.328 124.157 122.820 0.016 0.000 1.865 79 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 79 A C 2.080 179.665 177.584 0.001 0.000 1.191 79 A CA 1.380 53.420 52.037 0.005 0.000 0.623 79 A CB -0.447 18.555 19.000 0.004 0.000 0.826 79 A HN 0.317 nan 8.150 nan 0.000 0.444 80 Q N -0.549 119.256 119.800 0.009 0.000 2.084 80 Q HA -0.212 4.126 4.340 -0.003 0.000 0.202 80 Q C 1.974 177.974 176.000 -0.000 0.000 0.978 80 Q CA 1.655 57.462 55.803 0.006 0.000 0.844 80 Q CB -0.319 28.431 28.738 0.019 0.000 0.898 80 Q HN 0.800 nan 8.270 nan 0.000 0.426 81 E N 0.988 121.198 120.200 0.017 0.000 2.072 81 E HA -0.206 4.143 4.350 -0.003 0.000 0.191 81 E C 2.002 178.581 176.600 -0.036 0.000 0.985 81 E CA 0.912 57.318 56.400 0.011 0.000 0.801 81 E CB -0.016 29.718 29.700 0.057 0.000 0.750 81 E HN 0.388 nan 8.360 nan 0.000 0.452 82 E N 0.835 121.018 120.200 -0.029 0.000 2.058 82 E HA -0.221 4.128 4.350 -0.003 0.000 0.194 82 E C 2.052 178.593 176.600 -0.098 0.000 0.997 82 E CA 1.092 57.457 56.400 -0.059 0.000 0.801 82 E CB 0.054 29.738 29.700 -0.027 0.000 0.746 82 E HN 0.106 nan 8.360 nan 0.000 0.450 83 I N 1.332 121.861 120.570 -0.069 0.000 2.208 83 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 83 I C 2.589 178.639 176.117 -0.112 0.000 1.097 83 I CA 1.612 62.867 61.300 -0.075 0.000 1.363 83 I CB -1.877 36.096 38.000 -0.045 0.000 1.051 83 I HN 0.312 nan 8.210 nan 0.000 0.413 84 G N 0.159 108.892 108.800 -0.112 0.000 2.446 84 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.217 84 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.217 84 G C 1.600 176.331 174.900 -0.282 0.000 1.168 84 G CA 0.523 45.538 45.100 -0.142 0.000 0.771 84 G HN 0.432 nan 8.290 nan 0.000 0.551 85 Q N -0.274 119.296 119.800 -0.384 0.000 2.124 85 Q HA 0.096 4.434 4.340 -0.003 0.000 0.202 85 Q C 2.589 178.143 176.000 -0.743 0.000 0.977 85 Q CA 0.743 56.045 55.803 -0.835 0.000 0.850 85 Q CB -0.238 28.021 28.738 -0.799 0.000 0.901 85 Q HN 0.431 nan 8.270 nan 0.000 0.429 86 L N 0.177 121.181 121.223 -0.365 0.000 2.275 86 L HA -0.127 4.211 4.340 -0.003 0.000 0.215 86 L C 1.879 178.653 176.870 -0.160 0.000 1.119 86 L CA 0.827 55.544 54.840 -0.205 0.000 0.790 86 L CB -0.154 41.840 42.059 -0.110 0.000 0.919 86 L HN 0.142 nan 8.230 nan 0.000 0.443 87 R N -0.035 120.353 120.500 -0.187 0.000 2.334 87 R HA 0.140 4.479 4.340 -0.003 0.000 0.220 87 R C 1.142 177.365 176.300 -0.128 0.000 0.917 87 R CA 0.643 56.671 56.100 -0.120 0.000 1.073 87 R CB 0.399 30.646 30.300 -0.089 0.000 1.056 87 R HN 0.402 nan 8.270 nan 0.000 0.506 88 G N 2.154 110.799 108.800 -0.258 0.000 2.136 88 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.242 88 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.242 88 G C 0.132 174.926 174.900 -0.176 0.000 0.989 88 G CA 0.178 45.166 45.100 -0.187 0.000 0.682 88 G HN 0.370 nan 8.290 nan 0.000 0.522 89 R N -0.065 120.276 120.500 -0.266 0.000 2.408 89 R HA 0.406 4.744 4.340 -0.003 0.000 0.308 89 R C -0.354 175.857 176.300 -0.148 0.000 1.210 89 R CA -0.973 55.059 56.100 -0.114 0.000 1.115 89 R CB -0.190 30.066 30.300 -0.074 0.000 1.127 89 R HN 0.259 nan 8.270 nan 0.000 0.523 90 W N 4.225 125.612 121.300 0.145 0.000 1.664 90 W HA 0.216 4.874 4.660 -0.003 0.000 0.428 90 W C 0.042 176.669 176.519 0.180 0.000 0.726 90 W CA -0.350 57.155 57.345 0.266 0.000 1.774 90 W CB 0.405 30.239 29.460 0.624 0.000 1.801 90 W HN 0.560 nan 8.180 nan 0.000 0.243 91 E N 0.131 120.458 120.200 0.212 0.000 2.504 91 E HA 0.806 5.154 4.350 -0.003 0.000 0.235 91 E C 0.481 177.142 176.600 0.101 0.000 0.827 91 E CA -0.618 55.866 56.400 0.140 0.000 0.903 91 E CB 1.477 31.218 29.700 0.070 0.000 1.622 91 E HN 0.158 nan 8.360 nan 0.000 0.392 92 G N -0.395 108.381 108.800 -0.040 0.000 2.526 92 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.250 92 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.250 92 G C -1.495 173.273 174.900 -0.221 0.000 1.289 92 G CA -0.691 44.399 45.100 -0.017 0.000 0.947 92 G HN 0.501 nan 8.290 nan 0.000 0.517 93 H N -1.266 117.861 119.070 0.095 0.000 2.717 93 H HA 0.768 5.323 4.556 -0.003 0.000 0.366 93 H C -0.133 175.249 175.328 0.089 0.000 1.132 93 H CA -0.515 55.587 56.048 0.090 0.000 1.180 93 H CB 1.679 31.477 29.762 0.059 0.000 1.678 93 H HN 0.617 nan 8.280 nan 0.000 0.537 94 I N 1.786 122.472 120.570 0.194 0.000 2.533 94 I HA 0.355 4.523 4.170 -0.003 0.000 0.290 94 I C -0.644 175.541 176.117 0.113 0.000 1.056 94 I CA -0.437 60.945 61.300 0.137 0.000 1.057 94 I CB 2.309 40.370 38.000 0.100 0.000 1.240 94 I HN 0.516 nan 8.210 nan 0.000 0.423 95 T N 6.408 120.987 114.554 0.041 0.000 2.812 95 T HA 0.714 5.062 4.350 -0.003 0.000 0.282 95 T C -0.789 173.832 174.700 -0.133 0.000 0.990 95 T CA -0.470 61.610 62.100 -0.034 0.000 0.960 95 T CB 0.952 69.797 68.868 -0.038 0.000 0.948 95 T HN 0.447 nan 8.240 nan 0.000 0.438 96 F N 0.643 120.350 119.950 -0.404 0.000 2.662 96 F HA 0.914 5.439 4.527 -0.003 0.000 0.312 96 F C -1.185 174.435 175.800 -0.301 0.000 1.113 96 F CA -1.620 56.013 58.000 -0.611 0.000 0.951 96 F CB 0.856 38.990 39.000 -1.445 0.000 1.344 96 F HN 0.637 nan 8.300 nan 0.000 0.462 97 A N 1.367 124.093 122.820 -0.156 0.000 2.356 97 A HA 0.992 5.310 4.320 -0.003 0.000 0.323 97 A C -1.147 176.488 177.584 0.085 0.000 1.119 97 A CA -0.347 51.619 52.037 -0.118 0.000 0.790 97 A CB 1.129 20.118 19.000 -0.018 0.000 1.273 97 A HN 1.864 nan 8.150 nan 0.000 0.452 98 A N 0.653 123.497 122.820 0.040 0.000 2.498 98 A HA 0.797 5.116 4.320 -0.003 0.000 0.298 98 A C 0.146 177.782 177.584 0.086 0.000 1.075 98 A CA 0.107 52.230 52.037 0.143 0.000 0.714 98 A CB 1.086 20.202 19.000 0.194 0.000 1.299 98 A HN 2.058 nan 8.150 nan 0.000 0.407 99 S N 1.293 117.046 115.700 0.088 0.000 2.669 99 S HA 0.549 5.017 4.470 -0.003 0.000 0.270 99 S C -1.983 172.599 174.600 -0.030 0.000 1.225 99 S CA -0.875 57.345 58.200 0.033 0.000 0.991 99 S CB 0.793 64.015 63.200 0.036 0.000 0.987 99 S HN 0.342 nan 8.310 nan 0.000 0.552 100 P HA 0.008 nan 4.420 nan 0.000 0.216 100 P C 1.635 178.866 177.300 -0.115 0.000 1.153 100 P CA 1.912 64.909 63.100 -0.173 0.000 0.848 100 P CB -0.312 31.113 31.700 -0.458 0.000 0.787 101 A N -0.332 122.420 122.820 -0.113 0.000 1.908 101 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 101 A C 2.098 179.624 177.584 -0.096 0.000 1.181 101 A CA 1.562 53.559 52.037 -0.067 0.000 0.627 101 A CB -1.503 17.505 19.000 0.012 0.000 0.818 101 A HN 0.032 nan 8.150 nan 0.000 0.445 102 I N -0.023 120.508 120.570 -0.064 0.000 2.202 102 I HA -0.204 3.964 4.170 -0.003 0.000 0.242 102 I C 2.937 179.047 176.117 -0.011 0.000 1.091 102 I CA 1.424 62.696 61.300 -0.048 0.000 1.368 102 I CB -1.753 36.266 38.000 0.032 0.000 1.058 102 I HN 0.349 nan 8.210 nan 0.000 0.410 103 A N 0.617 123.443 122.820 0.010 0.000 1.972 103 A HA -0.123 4.195 4.320 -0.003 0.000 0.219 103 A C 2.330 179.914 177.584 -0.000 0.000 1.169 103 A CA 1.337 53.388 52.037 0.023 0.000 0.635 103 A CB -0.701 18.309 19.000 0.017 0.000 0.810 103 A HN 0.448 nan 8.150 nan 0.000 0.446 104 L N -2.393 118.816 121.223 -0.022 0.000 2.529 104 L HA 0.185 4.523 4.340 -0.003 0.000 0.223 104 L C 2.273 179.118 176.870 -0.041 0.000 1.113 104 L CA 0.590 55.415 54.840 -0.024 0.000 0.861 104 L CB 0.003 42.050 42.059 -0.021 0.000 1.012 104 L HN 0.460 nan 8.230 nan 0.000 0.461 105 A N -0.803 121.979 122.820 -0.063 0.000 1.948 105 A HA 0.423 4.741 4.320 -0.003 0.000 0.197 105 A C 2.122 179.654 177.584 -0.086 0.000 1.911 105 A CA 0.665 52.654 52.037 -0.081 0.000 1.011 105 A CB -0.665 18.267 19.000 -0.114 0.000 1.119 105 A HN 0.081 nan 8.150 nan 0.000 0.621 106 A N -0.468 122.294 122.820 -0.097 0.000 1.930 106 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 106 A C 2.047 179.618 177.584 -0.023 0.000 1.175 106 A CA 1.730 53.739 52.037 -0.048 0.000 0.627 106 A CB -0.595 18.375 19.000 -0.050 0.000 0.815 106 A HN 0.484 nan 8.150 nan 0.000 0.443 107 L N 0.119 121.345 121.223 0.005 0.000 2.017 107 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 107 L C -0.709 176.168 176.870 0.012 0.000 1.073 107 L CA 2.090 56.964 54.840 0.057 0.000 0.745 107 L CB -1.099 41.030 42.059 0.118 0.000 0.894 107 L HN 0.168 nan 8.230 nan 0.000 0.432 108 P HA -0.154 nan 4.420 nan 0.000 0.215 108 P C 2.057 179.286 177.300 -0.118 0.000 1.153 108 P CA 1.453 64.523 63.100 -0.050 0.000 0.853 108 P CB 0.037 31.705 31.700 -0.055 0.000 0.788 109 L N -1.308 119.776 121.223 -0.231 0.000 2.072 109 L HA -0.094 4.244 4.340 -0.003 0.000 0.205 109 L C 2.485 179.062 176.870 -0.488 0.000 1.079 109 L CA 1.454 56.014 54.840 -0.466 0.000 0.752 109 L CB -1.137 40.444 42.059 -0.797 0.000 0.906 109 L HN -0.065 nan 8.230 nan 0.000 0.436 110 A N 0.087 122.749 122.820 -0.263 0.000 1.898 110 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 110 A C 2.247 179.871 177.584 0.067 0.000 1.181 110 A CA 1.205 53.315 52.037 0.122 0.000 0.620 110 A CB -0.605 18.556 19.000 0.269 0.000 0.819 110 A HN 0.326 nan 8.150 nan 0.000 0.442 111 L N -0.762 120.492 121.223 0.052 0.000 2.093 111 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 111 L C 3.102 180.007 176.870 0.059 0.000 1.085 111 L CA 0.962 55.869 54.840 0.111 0.000 0.755 111 L CB -0.529 41.602 42.059 0.120 0.000 0.904 111 L HN 0.440 nan 8.230 nan 0.000 0.435 112 A N -0.592 122.200 122.820 -0.046 0.000 1.908 112 A HA -0.210 4.109 4.320 -0.003 0.000 0.218 112 A C 2.510 179.971 177.584 -0.205 0.000 1.181 112 A CA 2.226 54.204 52.037 -0.098 0.000 0.627 112 A CB -0.621 18.310 19.000 -0.115 0.000 0.818 112 A HN 0.377 nan 8.150 nan 0.000 0.445 113 S N -1.290 114.198 115.700 -0.354 0.000 2.355 113 S HA -0.099 4.370 4.470 -0.003 0.000 0.222 113 S C 1.671 175.709 174.600 -0.936 0.000 1.031 113 S CA 1.335 59.042 58.200 -0.822 0.000 0.993 113 S CB -0.515 61.850 63.200 -1.391 0.000 0.859 113 S HN 0.619 nan 8.310 nan 0.000 0.453 114 F N 2.663 122.155 119.950 -0.764 0.000 2.126 114 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 114 F C 2.306 178.101 175.800 -0.009 0.000 1.096 114 F CA 1.166 59.030 58.000 -0.227 0.000 1.255 114 F CB -0.658 38.388 39.000 0.077 0.000 0.997 114 F HN 0.178 nan 8.300 nan 0.000 0.479 115 A N 0.529 123.337 122.820 -0.019 0.000 1.933 115 A HA -0.169 4.150 4.320 -0.003 0.000 0.218 115 A C 2.325 179.807 177.584 -0.171 0.000 1.175 115 A CA 1.568 53.569 52.037 -0.059 0.000 0.628 115 A CB -0.699 18.327 19.000 0.044 0.000 0.814 115 A HN 0.464 nan 8.150 nan 0.000 0.444 116 R N -0.805 119.564 120.500 -0.219 0.000 2.081 116 R HA -0.148 4.191 4.340 -0.003 0.000 0.235 116 R C 2.271 178.396 176.300 -0.293 0.000 1.131 116 R CA 1.610 57.576 56.100 -0.223 0.000 0.960 116 R CB -0.207 29.959 30.300 -0.223 0.000 0.856 116 R HN 0.793 nan 8.270 nan 0.000 0.436 117 E N -0.268 119.680 120.200 -0.419 0.000 2.122 117 E HA -0.068 4.280 4.350 -0.003 0.000 0.190 117 E C -0.381 175.662 176.600 -0.930 0.000 0.977 117 E CA 0.641 56.641 56.400 -0.665 0.000 0.820 117 E CB 0.354 29.622 29.700 -0.720 0.000 0.770 117 E HN 0.143 nan 8.360 nan 0.000 0.462 118 F N 0.687 120.327 119.950 -0.517 0.000 2.531 118 F HA 0.318 4.843 4.527 -0.003 0.000 0.333 118 F C -1.935 173.684 175.800 -0.303 0.000 1.292 118 F CA -1.979 55.760 58.000 -0.434 0.000 1.184 118 F CB 1.626 40.204 39.000 -0.704 0.000 1.426 118 F HN -0.021 nan 8.300 nan 0.000 0.559 119 P HA -0.127 nan 4.420 nan 0.000 0.222 119 P C 0.382 177.707 177.300 0.043 0.000 1.147 119 P CA 1.385 64.475 63.100 -0.016 0.000 0.790 119 P CB 0.448 32.131 31.700 -0.029 0.000 0.780 120 D N -0.763 119.684 120.400 0.079 0.000 2.363 120 D HA 0.088 4.726 4.640 -0.003 0.000 0.214 120 D C 0.355 176.708 176.300 0.087 0.000 1.093 120 D CA 0.012 54.058 54.000 0.077 0.000 0.837 120 D CB 0.477 41.320 40.800 0.071 0.000 0.948 120 D HN 0.039 nan 8.370 nan 0.000 0.507 121 V N 1.207 121.211 119.914 0.150 0.000 2.546 121 V HA 0.172 4.290 4.120 -0.003 0.000 0.284 121 V C 0.691 176.880 176.094 0.158 0.000 1.050 121 V CA -0.152 62.253 62.300 0.176 0.000 0.981 121 V CB 1.702 33.741 31.823 0.361 0.000 0.990 121 V HN -0.052 nan 8.190 nan 0.000 0.474 122 T N 4.955 119.520 114.554 0.018 0.000 2.743 122 T HA 0.469 4.817 4.350 -0.003 0.000 0.293 122 T C -0.216 174.553 174.700 0.115 0.000 0.945 122 T CA -0.182 61.935 62.100 0.030 0.000 1.030 122 T CB 1.021 69.830 68.868 -0.100 0.000 0.912 122 T HN 0.376 nan 8.240 nan 0.000 0.483 123 V N 4.682 124.688 119.914 0.153 0.000 2.513 123 V HA 0.515 4.633 4.120 -0.003 0.000 0.299 123 V C 0.046 176.200 176.094 0.100 0.000 1.035 123 V CA -1.001 61.395 62.300 0.160 0.000 0.889 123 V CB 1.807 33.751 31.823 0.202 0.000 0.988 123 V HN 0.753 nan 8.190 nan 0.000 0.440 124 N N 3.167 121.897 118.700 0.050 0.000 2.442 124 N HA 0.428 5.166 4.740 -0.003 0.000 0.274 124 N C -1.468 173.879 175.510 -0.271 0.000 1.002 124 N CA -0.139 52.876 53.050 -0.058 0.000 0.910 124 N CB 2.030 40.499 38.487 -0.030 0.000 1.244 124 N HN 0.492 nan 8.380 nan 0.000 0.492 125 V N 4.859 124.559 119.914 -0.357 0.000 2.513 125 V HA 0.711 4.829 4.120 -0.003 0.000 0.299 125 V C -0.490 175.352 176.094 -0.420 0.000 1.035 125 V CA -0.582 61.294 62.300 -0.706 0.000 0.889 125 V CB 1.227 32.600 31.823 -0.751 0.000 0.988 125 V HN 0.798 nan 8.190 nan 0.000 0.440 126 R N 3.478 123.715 120.500 -0.438 0.000 2.855 126 R HA 0.630 4.968 4.340 -0.003 0.000 0.266 126 R C -1.364 174.835 176.300 -0.170 0.000 1.034 126 R CA -0.998 54.966 56.100 -0.227 0.000 0.944 126 R CB 1.408 31.608 30.300 -0.167 0.000 1.219 126 R HN 0.498 nan 8.270 nan 0.000 0.474 127 D N -0.302 120.052 120.400 -0.076 0.000 2.362 127 D HA 0.450 5.088 4.640 -0.003 0.000 0.242 127 D C -0.007 176.293 176.300 0.000 0.000 1.132 127 D CA 0.611 54.603 54.000 -0.014 0.000 0.907 127 D CB 1.576 42.395 40.800 0.032 0.000 1.195 127 D HN 0.731 nan 8.370 nan 0.000 0.429 128 G N -0.095 108.731 108.800 0.044 0.000 2.616 128 G HA2 0.470 4.428 3.960 -0.003 0.000 0.294 128 G HA3 0.470 4.428 3.960 -0.003 0.000 0.294 128 G C -1.536 173.430 174.900 0.109 0.000 1.489 128 G CA -0.715 44.423 45.100 0.063 0.000 0.836 128 G HN 0.382 nan 8.290 nan 0.000 0.527 129 M N 0.933 120.604 119.600 0.118 0.000 2.501 129 M HA 0.552 5.030 4.480 -0.003 0.000 0.293 129 M C -1.546 174.857 176.300 0.171 0.000 1.192 129 M CA -1.033 54.361 55.300 0.158 0.000 0.886 129 M CB 2.579 35.275 32.600 0.159 0.000 1.710 129 M HN 0.666 nan 8.290 nan 0.000 0.457 130 Y N 5.240 125.592 120.300 0.087 0.000 2.411 130 Y HA 0.330 4.878 4.550 -0.003 0.000 0.333 130 Y C -1.836 174.108 175.900 0.073 0.000 1.186 130 Y CA -0.854 57.291 58.100 0.075 0.000 1.381 130 Y CB 0.879 39.386 38.460 0.077 0.000 1.273 130 Y HN 0.422 nan 8.280 nan 0.000 0.546 131 P HA 0.116 nan 4.420 nan 0.000 0.261 131 P C 0.642 177.742 177.300 -0.333 0.000 1.268 131 P CA 0.877 63.399 63.100 -0.963 0.000 0.833 131 P CB 0.164 31.295 31.700 -0.948 0.000 1.231 132 A N 1.201 123.934 122.820 -0.145 0.000 1.986 132 A HA -0.162 4.156 4.320 -0.003 0.000 0.220 132 A C 2.151 179.720 177.584 -0.025 0.000 1.171 132 A CA 2.255 54.255 52.037 -0.062 0.000 0.640 132 A CB -1.657 17.332 19.000 -0.018 0.000 0.811 132 A HN 0.205 nan 8.150 nan 0.000 0.451 133 V N -2.912 117.014 119.914 0.020 0.000 3.141 133 V HA -0.089 4.029 4.120 -0.003 0.000 0.265 133 V C 1.996 178.128 176.094 0.064 0.000 1.126 133 V CA 1.967 64.303 62.300 0.059 0.000 1.141 133 V CB -0.940 30.954 31.823 0.117 0.000 0.743 133 V HN 0.346 nan 8.190 nan 0.000 0.492 134 S N 1.648 117.375 115.700 0.045 0.000 2.370 134 S HA -0.060 4.408 4.470 -0.003 0.000 0.226 134 S C 0.024 174.648 174.600 0.041 0.000 1.033 134 S CA 2.210 60.454 58.200 0.073 0.000 1.011 134 S CB -1.319 61.908 63.200 0.045 0.000 0.852 134 S HN 0.584 nan 8.310 nan 0.000 0.457 135 P HA -0.034 nan 4.420 nan 0.000 0.218 135 P C 1.164 178.462 177.300 -0.004 0.000 1.149 135 P CA 1.032 64.129 63.100 -0.006 0.000 0.817 135 P CB -0.009 31.679 31.700 -0.021 0.000 0.785 136 Q N -0.916 118.887 119.800 0.004 0.000 2.187 136 Q HA 0.012 4.350 4.340 -0.003 0.000 0.199 136 Q C 2.100 178.112 176.000 0.019 0.000 0.957 136 Q CA 1.004 56.809 55.803 0.003 0.000 0.857 136 Q CB -1.024 27.713 28.738 -0.001 0.000 0.929 136 Q HN 0.239 nan 8.270 nan 0.000 0.453 137 L N -0.191 121.059 121.223 0.045 0.000 2.046 137 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 137 L C 2.246 179.144 176.870 0.047 0.000 1.077 137 L CA 1.298 56.177 54.840 0.065 0.000 0.747 137 L CB -0.302 41.818 42.059 0.102 0.000 0.896 137 L HN 0.171 nan 8.230 nan 0.000 0.432 138 R N 0.293 120.813 120.500 0.034 0.000 2.115 138 R HA -0.126 4.212 4.340 -0.003 0.000 0.226 138 R C 1.495 177.794 176.300 -0.002 0.000 1.100 138 R CA 1.423 57.536 56.100 0.021 0.000 0.980 138 R CB -0.287 30.021 30.300 0.013 0.000 0.875 138 R HN 0.501 nan 8.270 nan 0.000 0.445 139 D N -1.091 119.298 120.400 -0.018 0.000 2.339 139 D HA 0.053 4.691 4.640 -0.003 0.000 0.217 139 D C 1.079 177.363 176.300 -0.026 0.000 1.050 139 D CA 0.659 54.634 54.000 -0.042 0.000 0.856 139 D CB 0.330 41.089 40.800 -0.069 0.000 0.922 139 D HN 0.233 nan 8.370 nan 0.000 0.518 140 G N 0.279 109.077 108.800 -0.004 0.000 2.184 140 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.264 140 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.264 140 G C 1.194 176.093 174.900 -0.001 0.000 0.975 140 G CA 1.106 46.209 45.100 0.005 0.000 0.642 140 G HN 0.609 nan 8.290 nan 0.000 0.536 141 T N -2.508 112.039 114.554 -0.011 0.000 3.023 141 T HA 0.423 4.771 4.350 -0.003 0.000 0.266 141 T C 0.869 175.558 174.700 -0.018 0.000 1.093 141 T CA 1.270 63.358 62.100 -0.019 0.000 1.129 141 T CB 0.431 69.282 68.868 -0.027 0.000 0.899 141 T HN 0.800 nan 8.240 nan 0.000 0.491 142 L N 1.665 122.884 121.223 -0.008 0.000 2.325 142 L HA 0.467 4.806 4.340 -0.003 0.000 0.281 142 L C 0.051 176.928 176.870 0.012 0.000 1.004 142 L CA -0.424 54.406 54.840 -0.018 0.000 0.823 142 L CB 1.847 43.901 42.059 -0.008 0.000 1.236 142 L HN -0.125 nan 8.230 nan 0.000 0.415 143 D N 4.199 124.593 120.400 -0.011 0.000 2.194 143 D HA 0.046 4.684 4.640 -0.003 0.000 0.204 143 D C -0.167 176.278 176.300 0.241 0.000 0.964 143 D CA 1.455 55.508 54.000 0.088 0.000 0.846 143 D CB 0.185 41.052 40.800 0.111 0.000 0.962 143 D HN 0.385 nan 8.370 nan 0.000 0.490 144 F N -1.538 118.482 119.950 0.116 0.000 2.741 144 F HA 0.665 5.191 4.527 -0.003 0.000 0.311 144 F C -1.841 174.059 175.800 0.166 0.000 1.149 144 F CA -1.773 56.292 58.000 0.109 0.000 0.930 144 F CB 1.151 40.185 39.000 0.057 0.000 1.312 144 F HN -0.194 nan 8.300 nan 0.000 0.450 145 A N 2.022 125.078 122.820 0.392 0.000 2.371 145 A HA 0.819 5.137 4.320 -0.003 0.000 0.311 145 A C -1.634 176.167 177.584 0.362 0.000 1.068 145 A CA -0.877 51.349 52.037 0.315 0.000 0.744 145 A CB 1.392 20.521 19.000 0.214 0.000 1.239 145 A HN 0.847 nan 8.150 nan 0.000 0.435 146 L N 2.427 123.863 121.223 0.355 0.000 2.272 146 L HA 0.617 4.956 4.340 -0.003 0.000 0.284 146 L C 0.231 177.225 176.870 0.206 0.000 1.045 146 L CA -0.137 54.871 54.840 0.280 0.000 0.842 146 L CB 1.052 43.288 42.059 0.296 0.000 1.224 146 L HN 0.768 nan 8.230 nan 0.000 0.430 147 T N 1.513 116.183 114.554 0.192 0.000 2.889 147 T HA 0.696 5.044 4.350 -0.003 0.000 0.315 147 T C -0.576 174.226 174.700 0.170 0.000 1.291 147 T CA -0.297 61.908 62.100 0.175 0.000 1.028 147 T CB 1.643 70.637 68.868 0.210 0.000 1.235 147 T HN 0.539 nan 8.240 nan 0.000 0.491 148 A N 1.921 124.822 122.820 0.134 0.000 2.425 148 A HA 0.806 5.124 4.320 -0.003 0.000 0.242 148 A C 0.513 178.178 177.584 0.135 0.000 1.077 148 A CA 0.260 52.361 52.037 0.107 0.000 0.781 148 A CB -0.388 18.638 19.000 0.044 0.000 1.020 148 A HN 1.802 nan 8.150 nan 0.000 0.494 149 A N 1.085 123.964 122.820 0.097 0.000 2.597 149 A HA 0.614 4.932 4.320 -0.003 0.000 0.292 149 A C -1.055 176.465 177.584 -0.107 0.000 1.057 149 A CA -0.743 51.288 52.037 -0.010 0.000 0.674 149 A CB 0.656 19.493 19.000 -0.272 0.000 1.278 149 A HN 0.899 nan 8.150 nan 0.000 0.416 150 H N 1.848 120.957 119.070 0.065 0.000 2.594 150 H HA 0.222 4.777 4.556 -0.003 0.000 0.304 150 H C 1.023 176.344 175.328 -0.012 0.000 1.068 150 H CA -0.045 56.043 56.048 0.067 0.000 1.308 150 H CB 1.800 31.601 29.762 0.065 0.000 1.409 150 H HN 0.918 nan 8.280 nan 0.000 0.460 151 K N 2.259 122.704 120.400 0.075 0.000 2.056 151 K HA -0.327 3.991 4.320 -0.003 0.000 0.225 151 K C 0.975 177.622 176.600 0.079 0.000 1.053 151 K CA 2.053 58.348 56.287 0.013 0.000 0.966 151 K CB 0.002 32.640 32.500 0.231 0.000 0.735 151 K HN 0.582 nan 8.250 nan 0.000 0.455 152 H N 0.008 119.075 119.070 -0.004 0.000 2.491 152 H HA -0.034 4.520 4.556 -0.004 0.000 0.290 152 H C 1.577 176.904 175.328 -0.000 0.000 1.050 152 H CA 1.386 57.430 56.048 -0.006 0.000 1.309 152 H CB -0.092 29.677 29.762 0.011 0.000 1.392 152 H HN 0.381 nan 8.280 nan 0.000 0.554 153 D N 0.117 120.606 120.400 0.147 0.000 2.162 153 D HA -0.009 4.629 4.640 -0.003 0.000 0.203 153 D C 0.562 176.924 176.300 0.104 0.000 0.967 153 D CA 0.261 54.340 54.000 0.132 0.000 0.840 153 D CB -0.117 40.803 40.800 0.201 0.000 0.972 153 D HN 0.265 nan 8.370 nan 0.000 0.482 154 I N 2.471 123.044 120.570 0.004 0.000 2.826 154 I HA -0.111 4.057 4.170 -0.003 0.000 0.295 154 I C 0.592 176.718 176.117 0.016 0.000 1.213 154 I CA 0.024 61.287 61.300 -0.062 0.000 1.436 154 I CB 0.244 38.055 38.000 -0.315 0.000 1.348 154 I HN -0.163 nan 8.210 nan 0.000 0.570 155 D N 4.045 124.513 120.400 0.113 0.000 2.506 155 D HA -0.087 4.551 4.640 -0.003 0.000 0.234 155 D C 1.294 177.605 176.300 0.018 0.000 1.143 155 D CA 0.371 54.417 54.000 0.077 0.000 0.871 155 D CB 0.953 41.822 40.800 0.114 0.000 1.190 155 D HN 0.614 nan 8.370 nan 0.000 0.459 156 T N 0.443 115.000 114.554 0.005 0.000 2.929 156 T HA -0.166 4.182 4.350 -0.003 0.000 0.271 156 T C 1.074 175.765 174.700 -0.015 0.000 1.085 156 T CA 1.334 63.420 62.100 -0.023 0.000 1.125 156 T CB 0.004 68.861 68.868 -0.020 0.000 0.874 156 T HN 0.459 nan 8.240 nan 0.000 0.494 157 D N 0.245 120.658 120.400 0.021 0.000 2.349 157 D HA 0.053 4.691 4.640 -0.003 0.000 0.224 157 D C 0.617 176.961 176.300 0.073 0.000 1.029 157 D CA 0.011 54.041 54.000 0.051 0.000 0.879 157 D CB -0.305 40.529 40.800 0.057 0.000 0.906 157 D HN 0.417 nan 8.370 nan 0.000 0.528 158 L N 0.387 121.634 121.223 0.041 0.000 2.344 158 L HA 0.422 4.761 4.340 -0.003 0.000 0.272 158 L C 0.269 177.132 176.870 -0.011 0.000 1.035 158 L CA -0.886 53.978 54.840 0.040 0.000 0.807 158 L CB 1.831 43.907 42.059 0.027 0.000 1.237 158 L HN -0.089 nan 8.230 nan 0.000 0.442 159 E N 1.337 121.552 120.200 0.025 0.000 2.195 159 E HA 0.680 5.029 4.350 -0.003 0.000 0.271 159 E C -1.385 175.192 176.600 -0.038 0.000 0.923 159 E CA -0.764 55.635 56.400 -0.003 0.000 0.790 159 E CB 1.976 31.766 29.700 0.150 0.000 1.155 159 E HN 0.661 nan 8.360 nan 0.000 0.402 160 A N 4.790 127.556 122.820 -0.090 0.000 2.410 160 A HA 0.316 4.634 4.320 -0.003 0.000 0.289 160 A C -1.092 176.532 177.584 0.068 0.000 1.200 160 A CA -0.807 51.161 52.037 -0.116 0.000 0.751 160 A CB 1.269 19.964 19.000 -0.509 0.000 1.161 160 A HN 0.540 nan 8.150 nan 0.000 0.459 161 Q N 2.420 122.318 119.800 0.164 0.000 2.290 161 Q HA 0.369 4.708 4.340 -0.003 0.000 0.259 161 Q C -2.650 173.484 176.000 0.222 0.000 0.941 161 Q CA -2.038 53.865 55.803 0.167 0.000 0.912 161 Q CB 1.758 30.529 28.738 0.055 0.000 1.244 161 Q HN 0.422 nan 8.270 nan 0.000 0.441 162 P HA -0.027 nan 4.420 nan 0.000 0.268 162 P C 0.070 177.303 177.300 -0.111 0.000 1.204 162 P CA 0.005 63.013 63.100 -0.155 0.000 0.768 162 P CB 0.642 32.257 31.700 -0.142 0.000 0.842 163 L N 4.039 125.172 121.223 -0.150 0.000 2.586 163 L HA 0.463 4.801 4.340 -0.003 0.000 0.204 163 L C -0.561 176.346 176.870 0.061 0.000 1.053 163 L CA 0.896 55.719 54.840 -0.028 0.000 0.856 163 L CB 0.040 42.103 42.059 0.008 0.000 1.192 163 L HN 0.282 nan 8.230 nan 0.000 0.484 164 Y N -0.652 119.553 120.300 -0.159 0.000 2.480 164 Y HA 0.548 5.097 4.550 -0.002 0.000 0.329 164 Y C -1.546 174.269 175.900 -0.142 0.000 1.127 164 Y CA -1.489 56.542 58.100 -0.115 0.000 1.037 164 Y CB 1.476 39.893 38.460 -0.072 0.000 1.320 164 Y HN -0.282 nan 8.280 nan 0.000 0.446 165 V N 6.214 125.691 119.914 -0.728 0.000 2.348 165 V HA 0.388 4.506 4.120 -0.003 0.000 0.270 165 V C 0.121 175.720 176.094 -0.825 0.000 1.037 165 V CA -0.174 61.775 62.300 -0.586 0.000 0.872 165 V CB 0.622 32.224 31.823 -0.369 0.000 1.002 165 V HN 0.820 nan 8.190 nan 0.000 0.464 166 S N 3.240 118.671 115.700 -0.448 0.000 2.655 166 S HA 0.518 4.986 4.470 -0.003 0.000 0.265 166 S C -0.560 173.965 174.600 -0.125 0.000 1.240 166 S CA -0.657 57.413 58.200 -0.216 0.000 0.986 166 S CB 1.739 64.960 63.200 0.035 0.000 0.985 166 S HN 0.671 nan 8.310 nan 0.000 0.562 167 D N -0.294 120.095 120.400 -0.019 0.000 2.649 167 D HA 0.495 5.133 4.640 -0.003 0.000 0.249 167 D C -1.368 174.949 176.300 0.027 0.000 1.112 167 D CA -0.538 53.461 54.000 -0.002 0.000 0.850 167 D CB 1.948 42.761 40.800 0.022 0.000 1.399 167 D HN 0.370 nan 8.370 nan 0.000 0.503 168 V N 3.653 123.581 119.914 0.022 0.000 2.427 168 V HA 0.530 4.648 4.120 -0.003 0.000 0.286 168 V C 0.274 176.384 176.094 0.027 0.000 1.034 168 V CA -0.614 61.708 62.300 0.037 0.000 0.893 168 V CB 1.470 33.317 31.823 0.039 0.000 0.982 168 V HN 0.469 nan 8.190 nan 0.000 0.452 169 V N 3.359 123.287 119.914 0.023 0.000 3.001 169 V HA 0.679 4.798 4.120 -0.003 0.000 0.314 169 V C -0.523 175.570 176.094 -0.001 0.000 1.099 169 V CA -0.949 61.334 62.300 -0.028 0.000 0.989 169 V CB 2.188 33.929 31.823 -0.136 0.000 1.040 169 V HN 0.627 nan 8.190 nan 0.000 0.434 170 I N 2.153 122.716 120.570 -0.011 0.000 2.359 170 I HA 0.615 4.783 4.170 -0.003 0.000 0.294 170 I C -0.724 175.350 176.117 -0.072 0.000 0.987 170 I CA -0.720 60.616 61.300 0.060 0.000 1.225 170 I CB 1.884 39.983 38.000 0.165 0.000 1.366 170 I HN 0.452 nan 8.210 nan 0.000 0.466 171 V N 4.923 124.806 119.914 -0.052 0.000 2.656 171 V HA 0.818 4.937 4.120 -0.003 0.000 0.307 171 V C 0.256 176.275 176.094 -0.126 0.000 1.051 171 V CA -0.421 61.816 62.300 -0.105 0.000 0.893 171 V CB 1.785 33.606 31.823 -0.003 0.000 0.999 171 V HN 0.925 nan 8.190 nan 0.000 0.426 172 G N 2.485 111.198 108.800 -0.145 0.000 2.798 172 G HA2 0.619 4.577 3.960 -0.003 0.000 0.286 172 G HA3 0.619 4.577 3.960 -0.003 0.000 0.286 172 G C -0.919 173.975 174.900 -0.010 0.000 1.389 172 G CA -0.789 44.208 45.100 -0.173 0.000 0.894 172 G HN 0.790 nan 8.290 nan 0.000 0.488 173 Q N -0.612 119.223 119.800 0.059 0.000 2.474 173 Q HA 0.230 4.569 4.340 -0.003 0.000 0.256 173 Q C 1.495 177.543 176.000 0.079 0.000 1.048 173 Q CA 0.012 55.850 55.803 0.058 0.000 0.922 173 Q CB 1.080 29.842 28.738 0.040 0.000 1.288 173 Q HN 0.662 nan 8.270 nan 0.000 0.484 174 R N 1.075 121.611 120.500 0.059 0.000 2.139 174 R HA -0.228 4.111 4.340 -0.003 0.000 0.243 174 R C 0.873 177.209 176.300 0.059 0.000 1.145 174 R CA 2.116 58.253 56.100 0.062 0.000 0.976 174 R CB 0.149 30.478 30.300 0.049 0.000 0.866 174 R HN 0.844 nan 8.270 nan 0.000 0.449 175 Q N -0.316 119.514 119.800 0.051 0.000 2.186 175 Q HA 0.064 4.402 4.340 -0.003 0.000 0.241 175 Q C -0.811 175.208 176.000 0.031 0.000 0.849 175 Q CA -0.378 55.445 55.803 0.033 0.000 1.053 175 Q CB 0.598 29.342 28.738 0.010 0.000 1.146 175 Q HN 0.348 nan 8.270 nan 0.000 0.475 176 H N 1.122 120.177 119.070 -0.025 0.000 2.972 176 H HA -0.022 4.532 4.556 -0.003 0.000 0.343 176 H C -1.703 173.604 175.328 -0.036 0.000 1.054 176 H CA -0.796 55.228 56.048 -0.041 0.000 1.412 176 H CB 1.180 30.907 29.762 -0.057 0.000 1.385 176 H HN 0.043 nan 8.280 nan 0.000 0.600 177 P HA -0.167 nan 4.420 nan 0.000 0.217 177 P C 1.042 178.385 177.300 0.071 0.000 1.151 177 P CA 1.400 64.442 63.100 -0.098 0.000 0.849 177 P CB 0.262 31.845 31.700 -0.194 0.000 0.787 178 M N -2.173 117.607 119.600 0.301 0.000 2.549 178 M HA 0.267 4.746 4.480 -0.003 0.000 0.273 178 M C 1.448 177.813 176.300 0.108 0.000 1.213 178 M CA -0.595 54.818 55.300 0.188 0.000 0.976 178 M CB -1.139 31.553 32.600 0.154 0.000 1.457 178 M HN -0.143 nan 8.290 nan 0.000 0.485 179 A N 1.303 124.197 122.820 0.123 0.000 1.978 179 A HA -0.137 4.182 4.320 -0.003 0.000 0.220 179 A C 1.665 179.261 177.584 0.020 0.000 1.170 179 A CA 1.553 53.622 52.037 0.053 0.000 0.636 179 A CB -0.372 18.670 19.000 0.069 0.000 0.810 179 A HN 0.522 nan 8.150 nan 0.000 0.448 180 N N -0.090 118.625 118.700 0.025 0.000 2.268 180 N HA 0.283 5.021 4.740 -0.003 0.000 0.204 180 N C 0.296 175.809 175.510 0.006 0.000 1.124 180 N CA 0.653 53.711 53.050 0.013 0.000 0.838 180 N CB 0.027 38.523 38.487 0.015 0.000 0.994 180 N HN 0.458 nan 8.380 nan 0.000 0.489 181 A N 0.608 123.431 122.820 0.005 0.000 2.445 181 A HA 0.312 4.630 4.320 -0.003 0.000 0.242 181 A C 1.266 178.841 177.584 -0.014 0.000 1.075 181 A CA 0.190 52.226 52.037 -0.002 0.000 0.777 181 A CB 0.253 19.255 19.000 0.003 0.000 1.013 181 A HN 0.299 nan 8.150 nan 0.000 0.493 182 T N -1.310 113.233 114.554 -0.019 0.000 3.043 182 T HA 0.315 4.664 4.350 -0.003 0.000 0.272 182 T C 0.396 175.067 174.700 -0.048 0.000 0.990 182 T CA -0.298 61.785 62.100 -0.028 0.000 0.897 182 T CB 0.163 69.019 68.868 -0.019 0.000 1.111 182 T HN 0.537 nan 8.240 nan 0.000 0.529 183 R N 0.632 121.098 120.500 -0.057 0.000 2.621 183 R HA 0.512 4.850 4.340 -0.003 0.000 0.292 183 R C 0.357 176.580 176.300 -0.129 0.000 0.969 183 R CA -0.969 55.071 56.100 -0.101 0.000 0.887 183 R CB 1.831 32.084 30.300 -0.079 0.000 1.180 183 R HN 0.044 nan 8.270 nan 0.000 0.450 184 L N 2.903 123.981 121.223 -0.242 0.000 2.079 184 L HA -0.168 4.171 4.340 -0.003 0.000 0.210 184 L C 2.005 178.717 176.870 -0.264 0.000 1.081 184 L CA 2.367 57.045 54.840 -0.271 0.000 0.752 184 L CB -0.457 41.287 42.059 -0.525 0.000 0.896 184 L HN 0.898 nan 8.230 nan 0.000 0.433 185 A N -1.000 121.676 122.820 -0.240 0.000 1.986 185 A HA -0.258 4.060 4.320 -0.003 0.000 0.220 185 A C 2.122 179.659 177.584 -0.079 0.000 1.171 185 A CA 1.911 53.843 52.037 -0.175 0.000 0.640 185 A CB -0.612 18.325 19.000 -0.106 0.000 0.811 185 A HN 0.635 nan 8.150 nan 0.000 0.451 186 E N -0.455 119.718 120.200 -0.045 0.000 2.338 186 E HA -0.041 4.308 4.350 -0.003 0.000 0.197 186 E C 1.117 177.751 176.600 0.056 0.000 1.007 186 E CA 0.550 56.954 56.400 0.006 0.000 0.849 186 E CB -0.161 29.540 29.700 0.002 0.000 0.774 186 E HN 0.667 nan 8.360 nan 0.000 0.506 187 L N 0.390 121.671 121.223 0.096 0.000 2.607 187 L HA 0.059 4.397 4.340 -0.003 0.000 0.228 187 L C 1.929 179.047 176.870 0.413 0.000 1.123 187 L CA 0.019 55.005 54.840 0.243 0.000 0.890 187 L CB -0.059 42.236 42.059 0.393 0.000 1.103 187 L HN 0.052 nan 8.230 nan 0.000 0.468 188 Q N 0.575 120.529 119.800 0.257 0.000 2.197 188 Q HA -0.191 4.147 4.340 -0.003 0.000 0.207 188 Q C 1.298 177.540 176.000 0.402 0.000 0.984 188 Q CA 1.331 57.351 55.803 0.361 0.000 0.869 188 Q CB 0.164 28.991 28.738 0.148 0.000 0.906 188 Q HN 0.467 nan 8.270 nan 0.000 0.426 189 E N -0.747 119.606 120.200 0.254 0.000 2.474 189 E HA 0.047 4.395 4.350 -0.003 0.000 0.195 189 E C 0.406 177.096 176.600 0.151 0.000 1.039 189 E CA -0.011 56.497 56.400 0.181 0.000 0.881 189 E CB 0.177 29.942 29.700 0.107 0.000 0.970 189 E HN 0.248 nan 8.360 nan 0.000 0.486 190 C N 1.589 120.990 119.300 0.168 0.000 2.656 190 C HA 0.270 4.728 4.460 -0.003 0.000 0.391 190 C C 1.066 176.021 174.990 -0.057 0.000 1.300 190 C CA -0.412 58.604 59.018 -0.005 0.000 2.302 190 C CB 0.003 27.640 27.740 -0.172 0.000 2.655 190 C HN 0.192 nan 8.230 nan 0.000 0.656 191 R N 0.092 120.490 120.500 -0.170 0.000 2.474 191 R HA 0.405 4.744 4.340 -0.003 0.000 0.295 191 R C -1.494 174.614 176.300 -0.319 0.000 0.980 191 R CA -0.104 55.924 56.100 -0.120 0.000 0.934 191 R CB 0.988 31.248 30.300 -0.068 0.000 1.101 191 R HN 0.683 nan 8.270 nan 0.000 0.469 192 W N 0.769 122.047 121.300 -0.037 0.000 2.632 192 W HA 0.509 5.168 4.660 -0.002 0.000 0.328 192 W C -0.423 176.079 176.519 -0.029 0.000 1.044 192 W CA -0.675 56.682 57.345 0.020 0.000 1.225 192 W CB 1.759 31.316 29.460 0.161 0.000 1.396 192 W HN 0.553 nan 8.180 nan 0.000 0.499 193 A N 3.728 126.695 122.820 0.244 0.000 2.343 193 A HA 0.481 4.799 4.320 -0.003 0.000 0.305 193 A C -1.013 176.790 177.584 0.365 0.000 1.308 193 A CA -0.459 51.685 52.037 0.179 0.000 0.949 193 A CB -0.354 18.697 19.000 0.086 0.000 1.148 193 A HN 0.430 nan 8.150 nan 0.000 0.545 194 F N 2.742 122.728 119.950 0.061 0.000 2.502 194 F HA 0.234 4.760 4.527 -0.002 0.000 0.371 194 F C 1.314 177.093 175.800 -0.034 0.000 1.083 194 F CA -0.436 57.572 58.000 0.014 0.000 1.174 194 F CB 0.496 39.485 39.000 -0.019 0.000 1.096 194 F HN 0.614 nan 8.300 nan 0.000 0.545 195 S N 1.505 117.274 115.700 0.114 0.000 2.687 195 S HA 0.590 5.058 4.470 -0.003 0.000 0.283 195 S C -0.030 174.536 174.600 -0.058 0.000 1.170 195 S CA -1.009 57.155 58.200 -0.060 0.000 1.008 195 S CB 1.296 64.492 63.200 -0.007 0.000 1.026 195 S HN 0.394 nan 8.310 nan 0.000 0.541 196 S N 0.746 116.334 115.700 -0.186 0.000 2.572 196 S HA 0.642 5.111 4.470 -0.003 0.000 0.279 196 S C 0.074 174.789 174.600 0.192 0.000 1.341 196 S CA -0.164 58.043 58.200 0.011 0.000 1.043 196 S CB 0.454 63.658 63.200 0.007 0.000 0.887 196 S HN 1.217 nan 8.310 nan 0.000 0.516 197 A N 3.180 126.082 122.820 0.137 0.000 2.604 197 A HA 0.693 5.011 4.320 -0.003 0.000 0.295 197 A C -2.588 175.079 177.584 0.138 0.000 1.067 197 A CA -1.370 50.756 52.037 0.149 0.000 0.683 197 A CB 0.505 19.567 19.000 0.102 0.000 1.281 197 A HN 0.482 nan 8.150 nan 0.000 0.407 198 P HA -0.141 nan 4.420 nan 0.000 0.216 198 P C 1.018 178.412 177.300 0.157 0.000 1.150 198 P CA 1.364 64.590 63.100 0.209 0.000 0.843 198 P CB 0.137 32.026 31.700 0.314 0.000 0.787 199 R N -1.117 119.474 120.500 0.151 0.000 2.320 199 R HA 0.359 4.697 4.340 -0.003 0.000 0.211 199 R C 0.720 177.033 176.300 0.021 0.000 0.931 199 R CA 0.366 56.508 56.100 0.070 0.000 1.071 199 R CB -0.214 30.104 30.300 0.030 0.000 1.025 199 R HN 0.216 nan 8.270 nan 0.000 0.495 200 G N 1.072 109.888 108.800 0.028 0.000 2.497 200 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.686 200 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.686 200 G C -2.966 171.927 174.900 -0.011 0.000 1.288 200 G CA -1.411 43.694 45.100 0.008 0.000 0.899 200 G HN -0.138 nan 8.290 nan 0.000 0.608 201 P HA 0.378 nan 4.420 nan 0.000 0.264 201 P C 1.152 178.371 177.300 -0.134 0.000 1.193 201 P CA 1.948 65.056 63.100 0.014 0.000 0.763 201 P CB 0.771 32.537 31.700 0.111 0.000 0.810 202 G N 2.727 111.344 108.800 -0.304 0.000 2.184 202 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.264 202 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.264 202 G C 1.177 175.660 174.900 -0.695 0.000 0.975 202 G CA 0.476 44.997 45.100 -0.965 0.000 0.642 202 G HN 0.683 nan 8.290 nan 0.000 0.536 203 A N -0.040 122.581 122.820 -0.332 0.000 1.940 203 A HA 0.155 4.473 4.320 -0.003 0.000 0.219 203 A C 2.361 179.833 177.584 -0.187 0.000 1.176 203 A CA 1.917 53.825 52.037 -0.215 0.000 0.631 203 A CB -0.310 18.643 19.000 -0.079 0.000 0.814 203 A HN 0.811 nan 8.150 nan 0.000 0.446 204 I N -1.167 119.312 120.570 -0.151 0.000 2.163 204 I HA -0.201 3.967 4.170 -0.003 0.000 0.240 204 I C 2.326 178.341 176.117 -0.170 0.000 1.081 204 I CA 1.237 62.479 61.300 -0.096 0.000 1.353 204 I CB -0.248 37.736 38.000 -0.027 0.000 1.054 204 I HN 0.336 nan 8.210 nan 0.000 0.407 205 I N 0.964 121.337 120.570 -0.329 0.000 2.315 205 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 205 I C 2.597 178.435 176.117 -0.464 0.000 1.117 205 I CA 1.559 62.566 61.300 -0.490 0.000 1.404 205 I CB -0.430 37.019 38.000 -0.919 0.000 1.071 205 I HN 0.052 nan 8.210 nan 0.000 0.419 206 R N 0.180 120.384 120.500 -0.493 0.000 2.081 206 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 206 R C 1.985 178.216 176.300 -0.115 0.000 1.131 206 R CA 1.627 57.532 56.100 -0.324 0.000 0.960 206 R CB -0.547 29.562 30.300 -0.319 0.000 0.856 206 R HN 0.429 nan 8.270 nan 0.000 0.436 207 N N 0.373 119.011 118.700 -0.104 0.000 2.270 207 N HA -0.064 4.675 4.740 -0.003 0.000 0.181 207 N C 1.570 177.101 175.510 0.035 0.000 1.016 207 N CA 1.187 54.217 53.050 -0.034 0.000 0.870 207 N CB -0.071 38.388 38.487 -0.047 0.000 0.979 207 N HN 0.214 nan 8.380 nan 0.000 0.431 208 A N 0.652 123.513 122.820 0.069 0.000 1.873 208 A HA -0.051 4.267 4.320 -0.003 0.000 0.215 208 A C 1.941 179.713 177.584 0.313 0.000 1.186 208 A CA 0.795 52.952 52.037 0.200 0.000 0.616 208 A CB -0.803 18.299 19.000 0.171 0.000 0.823 208 A HN 0.089 nan 8.150 nan 0.000 0.442 209 F N 0.484 120.419 119.950 -0.024 0.000 2.095 209 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 209 F C 2.830 178.655 175.800 0.041 0.000 1.104 209 F CA 0.771 58.772 58.000 0.002 0.000 1.232 209 F CB -0.888 38.065 39.000 -0.079 0.000 0.987 209 F HN 0.271 nan 8.300 nan 0.000 0.475 210 A N 0.059 122.988 122.820 0.183 0.000 1.865 210 A HA -0.236 4.083 4.320 -0.003 0.000 0.217 210 A C 2.364 179.970 177.584 0.036 0.000 1.191 210 A CA 1.966 54.053 52.037 0.083 0.000 0.623 210 A CB -0.775 18.245 19.000 0.033 0.000 0.826 210 A HN 0.343 nan 8.150 nan 0.000 0.444 211 R N -2.169 118.337 120.500 0.011 0.000 2.120 211 R HA -0.110 4.229 4.340 -0.003 0.000 0.234 211 R C 1.234 177.407 176.300 -0.212 0.000 1.123 211 R CA 1.429 57.462 56.100 -0.112 0.000 0.975 211 R CB -0.332 29.867 30.300 -0.169 0.000 0.866 211 R HN 0.679 nan 8.270 nan 0.000 0.446 212 Y N -0.268 120.005 120.300 -0.045 0.000 2.471 212 Y HA 0.151 4.701 4.550 -0.001 0.000 0.286 212 Y C 1.433 177.286 175.900 -0.079 0.000 1.188 212 Y CA 0.562 58.617 58.100 -0.074 0.000 1.286 212 Y CB 0.514 38.902 38.460 -0.119 0.000 1.072 212 Y HN 0.260 nan 8.280 nan 0.000 0.517 213 G N 0.347 109.168 108.800 0.034 0.000 2.143 213 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.248 213 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.248 213 G C -0.071 174.839 174.900 0.017 0.000 0.991 213 G CA 0.039 45.148 45.100 0.016 0.000 0.689 213 G HN 0.275 nan 8.290 nan 0.000 0.522 214 L N 0.243 121.475 121.223 0.015 0.000 2.375 214 L HA 0.560 4.898 4.340 -0.003 0.000 0.268 214 L C -1.279 175.656 176.870 0.108 0.000 1.058 214 L CA -2.408 52.429 54.840 -0.004 0.000 0.803 214 L CB 0.819 42.733 42.059 -0.241 0.000 1.212 214 L HN -0.070 nan 8.230 nan 0.000 0.451 215 P HA 0.070 nan 4.420 nan 0.000 0.275 215 P C -0.729 176.734 177.300 0.271 0.000 1.270 215 P CA -0.585 62.619 63.100 0.172 0.000 0.791 215 P CB 0.325 32.115 31.700 0.150 0.000 1.089 216 E N 0.980 121.282 120.200 0.170 0.000 2.442 216 E HA 0.046 4.394 4.350 -0.003 0.000 0.262 216 E C -1.821 174.833 176.600 0.090 0.000 1.004 216 E CA -0.878 55.589 56.400 0.112 0.000 0.928 216 E CB -0.582 29.162 29.700 0.073 0.000 0.937 216 E HN 0.353 nan 8.360 nan 0.000 0.446 217 P HA 0.073 nan 4.420 nan 0.000 0.272 217 P C -0.658 176.652 177.300 0.015 0.000 1.223 217 P CA -0.065 62.767 63.100 -0.445 0.000 0.784 217 P CB 0.635 31.529 31.700 -1.343 0.000 0.923 218 K N 1.741 122.255 120.400 0.189 0.000 2.349 218 K HA 0.208 4.527 4.320 -0.003 0.000 0.288 218 K C 0.054 176.704 176.600 0.083 0.000 1.058 218 K CA -0.726 55.650 56.287 0.148 0.000 0.953 218 K CB 0.163 32.759 32.500 0.160 0.000 0.997 218 K HN 0.322 nan 8.250 nan 0.000 0.477 219 L N 3.693 124.825 121.223 -0.153 0.000 2.361 219 L HA 0.150 4.488 4.340 -0.003 0.000 0.278 219 L C 0.940 177.648 176.870 -0.269 0.000 1.113 219 L CA 0.737 55.274 54.840 -0.505 0.000 0.849 219 L CB 0.713 42.390 42.059 -0.636 0.000 1.155 219 L HN 0.784 nan 8.230 nan 0.000 0.452 220 G N 5.545 114.209 108.800 -0.226 0.000 2.497 220 G HA2 0.310 4.268 3.960 -0.003 0.000 0.210 220 G HA3 0.310 4.268 3.960 -0.003 0.000 0.210 220 G C -0.105 174.707 174.900 -0.147 0.000 1.177 220 G CA 0.858 45.880 45.100 -0.131 0.000 0.822 220 G HN 0.664 nan 8.290 nan 0.000 0.550 221 L N -3.071 118.049 121.223 -0.171 0.000 2.838 221 L HA 0.758 5.096 4.340 -0.003 0.000 0.266 221 L C -1.238 175.554 176.870 -0.130 0.000 1.040 221 L CA -1.385 53.371 54.840 -0.140 0.000 0.906 221 L CB 1.703 43.715 42.059 -0.077 0.000 1.501 221 L HN -0.160 nan 8.230 nan 0.000 0.407 222 V N 0.441 120.311 119.914 -0.074 0.000 2.370 222 V HA 0.531 4.650 4.120 -0.003 0.000 0.283 222 V C -0.547 175.538 176.094 -0.015 0.000 1.023 222 V CA -0.283 62.017 62.300 -0.000 0.000 0.857 222 V CB 1.287 33.121 31.823 0.019 0.000 0.985 222 V HN 0.944 nan 8.190 nan 0.000 0.443 223 C N 4.806 124.094 119.300 -0.019 0.000 2.335 223 C HA 0.449 4.907 4.460 -0.003 0.000 0.318 223 C C 1.258 176.160 174.990 -0.146 0.000 1.150 223 C CA -0.394 58.582 59.018 -0.071 0.000 1.466 223 C CB -0.033 27.666 27.740 -0.069 0.000 2.024 223 C HN 1.048 nan 8.230 nan 0.000 0.429 224 E N 1.807 121.932 120.200 -0.125 0.000 2.358 224 E HA -0.035 4.314 4.350 -0.003 0.000 0.195 224 E C 0.833 177.292 176.600 -0.234 0.000 1.010 224 E CA 0.331 56.632 56.400 -0.165 0.000 0.856 224 E CB 0.320 29.976 29.700 -0.074 0.000 0.795 224 E HN 0.641 nan 8.360 nan 0.000 0.504 225 S N -0.051 115.541 115.700 -0.179 0.000 2.411 225 S HA 0.113 4.581 4.470 -0.003 0.000 0.294 225 S C 0.412 174.926 174.600 -0.143 0.000 1.115 225 S CA -0.578 57.560 58.200 -0.104 0.000 1.071 225 S CB 0.065 63.244 63.200 -0.035 0.000 0.967 225 S HN 0.053 nan 8.310 nan 0.000 0.488 226 F N 3.823 123.802 119.950 0.048 0.000 2.365 226 F HA 0.037 4.562 4.527 -0.003 0.000 0.300 226 F C 1.755 177.589 175.800 0.058 0.000 1.090 226 F CA 0.380 58.413 58.000 0.056 0.000 1.408 226 F CB -0.294 38.743 39.000 0.061 0.000 1.060 226 F HN 0.577 nan 8.300 nan 0.000 0.534 227 L N 0.469 121.810 121.223 0.196 0.000 2.046 227 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 227 L C 2.324 179.266 176.870 0.119 0.000 1.077 227 L CA 2.032 56.960 54.840 0.147 0.000 0.747 227 L CB -0.981 41.143 42.059 0.108 0.000 0.896 227 L HN 0.023 nan 8.230 nan 0.000 0.432 228 A N -1.084 121.776 122.820 0.067 0.000 2.067 228 A HA -0.056 4.262 4.320 -0.003 0.000 0.217 228 A C 2.143 179.719 177.584 -0.014 0.000 1.156 228 A CA 1.188 53.239 52.037 0.023 0.000 0.683 228 A CB -0.785 18.212 19.000 -0.004 0.000 0.808 228 A HN 0.473 nan 8.150 nan 0.000 0.455 229 L N 0.573 121.804 121.223 0.014 0.000 2.012 229 L HA -0.051 4.288 4.340 -0.003 0.000 0.210 229 L C -0.792 176.067 176.870 -0.018 0.000 1.073 229 L CA 2.391 57.232 54.840 0.003 0.000 0.748 229 L CB -1.085 40.999 42.059 0.041 0.000 0.891 229 L HN 0.153 nan 8.230 nan 0.000 0.431 230 P HA -0.079 nan 4.420 nan 0.000 0.216 230 P C 1.605 178.696 177.300 -0.348 0.000 1.153 230 P CA 1.741 64.829 63.100 -0.020 0.000 0.848 230 P CB -0.373 31.414 31.700 0.144 0.000 0.787 231 G N -0.338 108.011 108.800 -0.752 0.000 2.422 231 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.218 231 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.218 231 G C 1.617 176.195 174.900 -0.537 0.000 1.146 231 G CA 0.604 44.813 45.100 -1.485 0.000 0.769 231 G HN 0.144 nan 8.290 nan 0.000 0.547 232 V N 0.485 120.235 119.914 -0.273 0.000 2.343 232 V HA -0.169 3.949 4.120 -0.003 0.000 0.247 232 V C 3.013 179.053 176.094 -0.090 0.000 1.051 232 V CA 1.517 63.745 62.300 -0.121 0.000 1.036 232 V CB -0.323 31.454 31.823 -0.076 0.000 0.654 232 V HN 0.256 nan 8.190 nan 0.000 0.451 233 V N 0.228 120.080 119.914 -0.102 0.000 2.358 233 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 233 V C 2.679 178.723 176.094 -0.083 0.000 1.047 233 V CA 1.837 64.098 62.300 -0.064 0.000 1.035 233 V CB -1.045 30.759 31.823 -0.031 0.000 0.658 233 V HN 0.555 nan 8.190 nan 0.000 0.452 234 A N -1.323 121.393 122.820 -0.173 0.000 2.019 234 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 234 A C 1.813 179.206 177.584 -0.317 0.000 1.164 234 A CA 1.473 53.374 52.037 -0.228 0.000 0.644 234 A CB -0.525 18.299 19.000 -0.294 0.000 0.805 234 A HN 0.687 nan 8.150 nan 0.000 0.449 235 H N -0.692 118.336 119.070 -0.070 0.000 2.487 235 H HA 0.287 4.841 4.556 -0.003 0.000 0.290 235 H C 0.200 175.508 175.328 -0.033 0.000 1.081 235 H CA 0.644 56.672 56.048 -0.034 0.000 1.116 235 H CB 0.007 29.745 29.762 -0.040 0.000 1.560 235 H HN 0.636 nan 8.280 nan 0.000 0.548 236 S N -1.091 114.628 115.700 0.032 0.000 2.819 236 S HA 0.231 4.699 4.470 -0.003 0.000 0.299 236 S C -0.199 174.405 174.600 0.007 0.000 1.192 236 S CA -0.812 57.396 58.200 0.014 0.000 0.847 236 S CB 2.071 65.271 63.200 0.001 0.000 1.224 236 S HN -0.088 nan 8.310 nan 0.000 0.537 237 D N 0.460 120.854 120.400 -0.010 0.000 2.388 237 D HA 0.389 5.028 4.640 -0.003 0.000 0.221 237 D C -0.142 176.208 176.300 0.083 0.000 1.133 237 D CA -0.065 53.937 54.000 0.003 0.000 0.831 237 D CB -0.194 40.517 40.800 -0.148 0.000 0.962 237 D HN 0.411 nan 8.370 nan 0.000 0.502 238 L N 0.941 122.162 121.223 -0.002 0.000 2.453 238 L HA 0.172 4.510 4.340 -0.003 0.000 0.272 238 L C 0.547 177.316 176.870 -0.167 0.000 1.182 238 L CA -0.053 54.737 54.840 -0.084 0.000 0.858 238 L CB 0.745 42.770 42.059 -0.056 0.000 1.120 238 L HN -0.211 nan 8.230 nan 0.000 0.474 239 L N 2.202 123.174 121.223 -0.418 0.000 2.360 239 L HA 0.612 4.950 4.340 -0.003 0.000 0.271 239 L C 0.226 177.008 176.870 -0.146 0.000 1.057 239 L CA -0.190 54.320 54.840 -0.550 0.000 0.803 239 L CB 1.769 43.071 42.059 -1.262 0.000 1.207 239 L HN 0.590 nan 8.230 nan 0.000 0.445 240 T N -0.458 114.154 114.554 0.096 0.000 2.812 240 T HA 0.507 4.855 4.350 -0.003 0.000 0.294 240 T C -0.850 174.074 174.700 0.373 0.000 1.159 240 T CA -0.422 61.892 62.100 0.355 0.000 1.008 240 T CB 1.852 70.846 68.868 0.211 0.000 1.289 240 T HN 0.747 nan 8.240 nan 0.000 0.514 241 T N 1.034 115.771 114.554 0.306 0.000 2.859 241 T HA 0.769 5.117 4.350 -0.003 0.000 0.281 241 T C -0.136 174.696 174.700 0.220 0.000 1.005 241 T CA -0.821 61.405 62.100 0.209 0.000 1.025 241 T CB 0.857 69.800 68.868 0.127 0.000 0.977 241 T HN 0.846 nan 8.240 nan 0.000 0.458 242 M N 0.305 120.016 119.600 0.185 0.000 2.569 242 M HA 0.669 5.148 4.480 -0.003 0.000 0.279 242 M C -3.252 173.120 176.300 0.121 0.000 1.253 242 M CA -2.477 52.950 55.300 0.211 0.000 0.867 242 M CB 1.690 34.441 32.600 0.253 0.000 1.727 242 M HN 0.191 nan 8.290 nan 0.000 0.467 243 P HA 0.120 nan 4.420 nan 0.000 0.266 243 P C -0.087 177.273 177.300 0.100 0.000 1.195 243 P CA -0.054 63.072 63.100 0.043 0.000 0.768 243 P CB 0.579 32.258 31.700 -0.034 0.000 0.838 244 R N 2.083 122.651 120.500 0.113 0.000 2.117 244 R HA -0.160 4.178 4.340 -0.003 0.000 0.243 244 R C 1.380 177.783 176.300 0.171 0.000 1.143 244 R CA 2.184 58.383 56.100 0.166 0.000 0.968 244 R CB -0.821 29.561 30.300 0.137 0.000 0.863 244 R HN 0.410 nan 8.270 nan 0.000 0.444 245 T N 1.634 116.256 114.554 0.114 0.000 2.699 245 T HA -0.194 4.154 4.350 -0.003 0.000 0.268 245 T C 1.630 176.363 174.700 0.055 0.000 1.036 245 T CA 1.458 63.598 62.100 0.067 0.000 1.147 245 T CB -0.255 68.629 68.868 0.026 0.000 0.862 245 T HN 0.192 nan 8.240 nan 0.000 0.446 246 L N 0.279 121.540 121.223 0.064 0.000 2.056 246 L HA 0.002 4.340 4.340 -0.003 0.000 0.207 246 L C 2.138 179.086 176.870 0.130 0.000 1.078 246 L CA 1.575 56.463 54.840 0.080 0.000 0.749 246 L CB -0.905 41.199 42.059 0.075 0.000 0.901 246 L HN 0.300 nan 8.230 nan 0.000 0.433 247 Y N 0.786 121.122 120.300 0.059 0.000 2.165 247 Y HA -0.243 4.306 4.550 -0.003 0.000 0.286 247 Y C 2.292 178.225 175.900 0.055 0.000 1.155 247 Y CA 2.240 60.378 58.100 0.064 0.000 1.164 247 Y CB -0.228 38.267 38.460 0.058 0.000 0.978 247 Y HN 0.420 nan 8.280 nan 0.000 0.513 248 E N -0.126 120.007 120.200 -0.111 0.000 2.216 248 E HA -0.026 4.322 4.350 -0.003 0.000 0.192 248 E C 0.360 176.888 176.600 -0.121 0.000 0.988 248 E CA 0.507 56.800 56.400 -0.179 0.000 0.834 248 E CB 0.075 29.752 29.700 -0.038 0.000 0.772 248 E HN 0.345 nan 8.360 nan 0.000 0.479 249 R N 1.550 122.017 120.500 -0.054 0.000 2.494 249 R HA 0.226 4.564 4.340 -0.003 0.000 0.284 249 R C -0.996 175.309 176.300 0.008 0.000 1.525 249 R CA -0.333 55.750 56.100 -0.027 0.000 1.460 249 R CB 0.315 30.606 30.300 -0.014 0.000 1.134 249 R HN 0.149 nan 8.270 nan 0.000 0.592 250 N N -1.435 117.270 118.700 0.009 0.000 2.934 250 N HA 0.312 5.051 4.740 -0.003 0.000 0.253 250 N C -0.079 175.461 175.510 0.050 0.000 1.466 250 N CA -0.901 52.196 53.050 0.078 0.000 0.858 250 N CB 1.054 39.633 38.487 0.154 0.000 1.459 250 N HN 0.021 nan 8.380 nan 0.000 0.532 251 A N -0.790 122.076 122.820 0.077 0.000 2.206 251 A HA 0.250 4.568 4.320 -0.003 0.000 0.211 251 A C 0.038 177.373 177.584 -0.415 0.000 1.158 251 A CA 0.430 52.358 52.037 -0.182 0.000 0.761 251 A CB -0.875 17.950 19.000 -0.293 0.000 0.801 251 A HN 0.560 nan 8.150 nan 0.000 0.473 252 F N -0.850 119.099 119.950 -0.001 0.000 2.764 252 F HA 0.261 4.786 4.527 -0.003 0.000 0.310 252 F C 1.441 177.222 175.800 -0.032 0.000 1.124 252 F CA -0.456 57.538 58.000 -0.009 0.000 1.252 252 F CB 0.378 39.380 39.000 0.002 0.000 1.010 252 F HN -0.007 nan 8.300 nan 0.000 0.518 253 K N 0.466 120.893 120.400 0.045 0.000 2.059 253 K HA -0.213 4.105 4.320 -0.003 0.000 0.212 253 K C 1.132 177.726 176.600 -0.010 0.000 1.050 253 K CA 2.032 58.296 56.287 -0.038 0.000 0.927 253 K CB -0.149 32.287 32.500 -0.107 0.000 0.714 253 K HN 0.118 nan 8.250 nan 0.000 0.447 254 D N 0.434 120.831 120.400 -0.005 0.000 2.309 254 D HA -0.112 4.527 4.640 -0.003 0.000 0.212 254 D C 1.092 177.410 176.300 0.030 0.000 0.968 254 D CA 1.054 55.058 54.000 0.006 0.000 0.882 254 D CB 0.100 40.896 40.800 -0.008 0.000 0.918 254 D HN 0.335 nan 8.370 nan 0.000 0.503 255 Q N -0.650 119.183 119.800 0.054 0.000 2.219 255 Q HA 0.296 4.634 4.340 -0.003 0.000 0.209 255 Q C 0.039 176.075 176.000 0.060 0.000 0.854 255 Q CA 0.016 55.847 55.803 0.047 0.000 0.960 255 Q CB 1.318 30.079 28.738 0.037 0.000 1.116 255 Q HN 0.185 nan 8.270 nan 0.000 0.500 256 L N -0.341 120.941 121.223 0.099 0.000 2.354 256 L HA 0.614 4.952 4.340 -0.003 0.000 0.264 256 L C -0.991 176.011 176.870 0.221 0.000 1.008 256 L CA -0.991 53.941 54.840 0.154 0.000 0.819 256 L CB 2.409 44.597 42.059 0.215 0.000 1.339 256 L HN -0.034 nan 8.230 nan 0.000 0.420 257 C N 0.391 119.820 119.300 0.214 0.000 2.782 257 C HA 0.468 4.926 4.460 -0.003 0.000 0.328 257 C C 0.123 175.115 174.990 0.004 0.000 1.145 257 C CA -1.014 58.118 59.018 0.190 0.000 1.358 257 C CB 1.981 29.777 27.740 0.093 0.000 1.841 257 C HN 0.866 nan 8.230 nan 0.000 0.477 258 S N 3.267 118.837 115.700 -0.217 0.000 2.580 258 S HA 0.615 5.083 4.470 -0.003 0.000 0.274 258 S C -0.302 174.190 174.600 -0.180 0.000 1.329 258 S CA -0.446 57.492 58.200 -0.436 0.000 1.036 258 S CB 0.387 63.162 63.200 -0.710 0.000 0.919 258 S HN 0.510 nan 8.310 nan 0.000 0.515 259 I N 3.393 123.870 120.570 -0.154 0.000 2.416 259 I HA 0.267 4.436 4.170 -0.003 0.000 0.288 259 I C -1.820 174.256 176.117 -0.068 0.000 1.051 259 I CA -2.753 58.493 61.300 -0.090 0.000 1.375 259 I CB 0.238 38.190 38.000 -0.080 0.000 1.407 259 I HN 0.542 nan 8.210 nan 0.000 0.516 260 P HA 0.209 nan 4.420 nan 0.000 0.218 260 P C -0.179 177.103 177.300 -0.029 0.000 1.793 260 P CA -0.198 62.883 63.100 -0.031 0.000 0.941 260 P CB -0.057 31.634 31.700 -0.015 0.000 1.919 261 L N 0.918 122.119 121.223 -0.037 0.000 2.456 261 L HA 0.070 4.408 4.340 -0.003 0.000 0.272 261 L C 1.623 178.471 176.870 -0.037 0.000 1.189 261 L CA 0.297 55.111 54.840 -0.044 0.000 0.846 261 L CB 0.177 42.202 42.059 -0.057 0.000 1.111 261 L HN 0.126 nan 8.230 nan 0.000 0.475 262 Q N 0.761 120.537 119.800 -0.040 0.000 2.220 262 Q HA 0.124 4.462 4.340 -0.003 0.000 0.205 262 Q C -0.844 175.142 176.000 -0.023 0.000 0.865 262 Q CA -0.196 55.593 55.803 -0.023 0.000 0.960 262 Q CB 0.614 29.344 28.738 -0.013 0.000 1.097 262 Q HN 0.564 nan 8.270 nan 0.000 0.493 263 D N 1.124 121.481 120.400 -0.072 0.000 2.249 263 D HA 0.290 4.929 4.640 -0.003 0.000 0.246 263 D C -0.372 175.918 176.300 -0.017 0.000 1.114 263 D CA -0.083 53.861 54.000 -0.094 0.000 0.854 263 D CB 1.343 41.873 40.800 -0.450 0.000 1.132 263 D HN 0.144 nan 8.370 nan 0.000 0.461 264 A N 3.140 126.033 122.820 0.121 0.000 2.477 264 A HA 0.384 4.702 4.320 -0.003 0.000 0.246 264 A C 0.116 177.785 177.584 0.141 0.000 1.078 264 A CA -0.078 52.026 52.037 0.111 0.000 0.770 264 A CB 0.175 19.238 19.000 0.106 0.000 1.011 264 A HN 0.586 nan 8.150 nan 0.000 0.494 265 L N 2.933 124.203 121.223 0.078 0.000 2.334 265 L HA 0.486 4.824 4.340 -0.003 0.000 0.270 265 L C -1.830 175.075 176.870 0.059 0.000 1.018 265 L CA -2.155 52.731 54.840 0.078 0.000 0.811 265 L CB 1.213 43.298 42.059 0.044 0.000 1.271 265 L HN 0.517 nan 8.230 nan 0.000 0.443 266 P HA 0.108 nan 4.420 nan 0.000 0.272 266 P C -1.261 176.046 177.300 0.011 0.000 1.240 266 P CA -0.367 62.755 63.100 0.036 0.000 0.791 266 P CB 0.477 32.206 31.700 0.049 0.000 0.978 267 N N 1.157 119.850 118.700 -0.012 0.000 2.746 267 N HA 0.244 4.982 4.740 -0.003 0.000 0.250 267 N C -2.591 172.877 175.510 -0.070 0.000 1.146 267 N CA -1.074 51.946 53.050 -0.050 0.000 0.828 267 N CB 1.008 39.450 38.487 -0.075 0.000 1.158 267 N HN 0.246 nan 8.380 nan 0.000 0.519 268 P HA 0.079 nan 4.420 nan 0.000 0.268 268 P C -0.231 176.992 177.300 -0.129 0.000 1.204 268 P CA 0.249 63.298 63.100 -0.084 0.000 0.768 268 P CB 0.615 32.283 31.700 -0.053 0.000 0.842 269 T N 4.280 118.739 114.554 -0.159 0.000 2.780 269 T HA 0.316 4.664 4.350 -0.003 0.000 0.294 269 T C 0.438 174.967 174.700 -0.286 0.000 0.949 269 T CA -0.248 61.682 62.100 -0.284 0.000 1.074 269 T CB 0.096 68.726 68.868 -0.396 0.000 0.910 269 T HN 0.134 nan 8.240 nan 0.000 0.501 270 I N 3.763 124.183 120.570 -0.251 0.000 2.365 270 I HA 0.366 4.534 4.170 -0.003 0.000 0.291 270 I C -0.282 175.683 176.117 -0.254 0.000 1.004 270 I CA -0.796 60.440 61.300 -0.106 0.000 1.311 270 I CB 0.287 38.320 38.000 0.055 0.000 1.401 270 I HN 0.616 nan 8.210 nan 0.000 0.491 271 Y N 3.775 124.085 120.300 0.016 0.000 2.562 271 Y HA 0.473 5.020 4.550 -0.004 0.000 0.343 271 Y C 0.166 176.082 175.900 0.028 0.000 1.025 271 Y CA -1.012 57.088 58.100 0.001 0.000 1.082 271 Y CB 1.815 40.250 38.460 -0.042 0.000 1.264 271 Y HN 0.170 nan 8.280 nan 0.000 0.478 272 V N 4.381 124.405 119.914 0.184 0.000 2.389 272 V HA 0.215 4.333 4.120 -0.003 0.000 0.264 272 V C -0.203 175.971 176.094 0.132 0.000 1.049 272 V CA -0.446 61.925 62.300 0.119 0.000 0.932 272 V CB -0.054 31.747 31.823 -0.036 0.000 1.011 272 V HN 0.477 nan 8.190 nan 0.000 0.475 273 L N 6.733 128.054 121.223 0.163 0.000 2.317 273 L HA 0.703 5.042 4.340 -0.003 0.000 0.281 273 L C 0.197 177.162 176.870 0.158 0.000 1.024 273 L CA -0.493 54.412 54.840 0.108 0.000 0.810 273 L CB 1.602 43.707 42.059 0.077 0.000 1.240 273 L HN 0.618 nan 8.230 nan 0.000 0.427 274 R N 1.398 121.969 120.500 0.120 0.000 2.817 274 R HA 0.453 4.791 4.340 -0.003 0.000 0.268 274 R C -0.939 175.430 176.300 0.114 0.000 1.027 274 R CA -1.123 55.060 56.100 0.138 0.000 0.928 274 R CB 2.292 32.667 30.300 0.126 0.000 1.228 274 R HN 0.465 nan 8.270 nan 0.000 0.469 275 R N 1.011 121.575 120.500 0.106 0.000 2.296 275 R HA 0.000 4.339 4.340 -0.003 0.000 0.323 275 R C 0.795 177.154 176.300 0.099 0.000 1.067 275 R CA 0.137 56.294 56.100 0.096 0.000 0.946 275 R CB 0.264 30.607 30.300 0.071 0.000 0.991 275 R HN 0.683 nan 8.270 nan 0.000 0.448 276 H N 3.264 122.348 119.070 0.023 0.000 2.352 276 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 276 H C 1.106 176.444 175.328 0.016 0.000 1.097 276 H CA 2.532 58.588 56.048 0.014 0.000 1.311 276 H CB 0.296 30.060 29.762 0.003 0.000 1.377 276 H HN 0.822 nan 8.280 nan 0.000 0.504 277 D N 0.035 120.394 120.400 -0.068 0.000 2.363 277 D HA -0.049 4.589 4.640 -0.003 0.000 0.226 277 D C 0.157 176.403 176.300 -0.091 0.000 1.020 277 D CA 0.078 54.007 54.000 -0.118 0.000 0.892 277 D CB -0.540 40.255 40.800 -0.009 0.000 0.900 277 D HN 0.364 nan 8.370 nan 0.000 0.531 278 L N 1.692 122.880 121.223 -0.059 0.000 2.290 278 L HA 0.330 4.668 4.340 -0.003 0.000 0.284 278 L C -2.064 174.778 176.870 -0.046 0.000 1.078 278 L CA -1.974 52.848 54.840 -0.030 0.000 0.815 278 L CB 0.684 42.748 42.059 0.007 0.000 1.162 278 L HN -0.176 nan 8.230 nan 0.000 0.435 279 P HA 0.033 nan 4.420 nan 0.000 0.276 279 P C -0.255 177.042 177.300 -0.005 0.000 1.253 279 P CA -0.120 62.961 63.100 -0.033 0.000 0.766 279 P CB 1.420 33.105 31.700 -0.026 0.000 0.845 280 V N 4.932 124.844 119.914 -0.003 0.000 2.585 280 V HA 0.097 4.215 4.120 -0.003 0.000 0.296 280 V C 0.788 176.900 176.094 0.031 0.000 1.035 280 V CA 0.193 62.506 62.300 0.023 0.000 1.084 280 V CB 0.410 32.237 31.823 0.008 0.000 0.953 280 V HN 0.833 nan 8.190 nan 0.000 0.483 281 T N 5.232 119.817 114.554 0.052 0.000 2.898 281 T HA 0.281 4.629 4.350 -0.003 0.000 0.301 281 T C -1.673 173.068 174.700 0.069 0.000 1.049 281 T CA -0.988 61.142 62.100 0.050 0.000 1.095 281 T CB 0.987 69.892 68.868 0.062 0.000 0.976 281 T HN 0.577 nan 8.240 nan 0.000 0.539 282 P HA -0.106 nan 4.420 nan 0.000 0.216 282 P C 1.700 179.195 177.300 0.325 0.000 1.153 282 P CA 1.717 64.916 63.100 0.165 0.000 0.858 282 P CB -0.267 31.414 31.700 -0.033 0.000 0.789 283 A N -0.143 122.814 122.820 0.229 0.000 1.877 283 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 283 A C 2.334 179.975 177.584 0.095 0.000 1.186 283 A CA 2.209 54.353 52.037 0.179 0.000 0.620 283 A CB -1.637 17.479 19.000 0.194 0.000 0.822 283 A HN 0.193 nan 8.150 nan 0.000 0.443 284 A N -0.145 122.732 122.820 0.094 0.000 1.902 284 A HA 0.146 4.464 4.320 -0.003 0.000 0.217 284 A C 2.509 180.070 177.584 -0.039 0.000 1.181 284 A CA 2.144 54.225 52.037 0.075 0.000 0.623 284 A CB -1.050 18.054 19.000 0.174 0.000 0.818 284 A HN 1.105 nan 8.150 nan 0.000 0.443 285 A N -0.469 122.348 122.820 -0.005 0.000 1.940 285 A HA 0.076 4.394 4.320 -0.003 0.000 0.219 285 A C 2.400 179.959 177.584 -0.041 0.000 1.176 285 A CA 2.022 54.033 52.037 -0.043 0.000 0.631 285 A CB -1.368 17.647 19.000 0.025 0.000 0.814 285 A HN 0.739 nan 8.150 nan 0.000 0.446 286 G N -0.339 108.473 108.800 0.021 0.000 2.402 286 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.216 286 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.216 286 G C 1.470 176.516 174.900 0.243 0.000 1.162 286 G CA 1.167 46.317 45.100 0.085 0.000 0.777 286 G HN 0.504 nan 8.290 nan 0.000 0.539 287 L N 0.823 122.083 121.223 0.061 0.000 2.056 287 L HA 0.112 4.451 4.340 -0.003 0.000 0.207 287 L C 2.636 179.431 176.870 -0.125 0.000 1.078 287 L CA 1.299 56.032 54.840 -0.178 0.000 0.749 287 L CB -0.496 41.105 42.059 -0.762 0.000 0.901 287 L HN 0.264 nan 8.230 nan 0.000 0.433 288 I N -0.484 119.913 120.570 -0.288 0.000 2.226 288 I HA -0.318 3.850 4.170 -0.003 0.000 0.245 288 I C 2.737 178.750 176.117 -0.174 0.000 1.100 288 I CA 1.553 62.623 61.300 -0.383 0.000 1.374 288 I CB -0.422 37.254 38.000 -0.539 0.000 1.057 288 I HN 0.340 nan 8.210 nan 0.000 0.413 289 R N 0.530 120.947 120.500 -0.138 0.000 2.103 289 R HA -0.232 4.106 4.340 -0.003 0.000 0.242 289 R C 2.177 178.399 176.300 -0.131 0.000 1.142 289 R CA 2.110 58.106 56.100 -0.175 0.000 0.960 289 R CB -0.462 29.674 30.300 -0.273 0.000 0.858 289 R HN 0.355 nan 8.270 nan 0.000 0.439 290 W N 0.524 121.863 121.300 0.065 0.000 2.388 290 W HA -0.017 4.642 4.660 -0.003 0.000 0.294 290 W C 2.069 178.694 176.519 0.176 0.000 1.212 290 W CA 0.473 57.912 57.345 0.156 0.000 1.271 290 W CB -0.053 29.557 29.460 0.251 0.000 1.126 290 W HN 0.078 nan 8.180 nan 0.000 0.535 291 I N -0.065 120.674 120.570 0.282 0.000 2.179 291 I HA -0.348 3.820 4.170 -0.003 0.000 0.242 291 I C 2.604 178.786 176.117 0.108 0.000 1.088 291 I CA 1.153 62.551 61.300 0.163 0.000 1.357 291 I CB -0.716 37.293 38.000 0.015 0.000 1.051 291 I HN 0.002 nan 8.210 nan 0.000 0.409 292 Q N -0.078 119.747 119.800 0.041 0.000 2.096 292 Q HA -0.301 4.037 4.340 -0.003 0.000 0.204 292 Q C 2.197 178.214 176.000 0.027 0.000 0.982 292 Q CA 2.035 57.845 55.803 0.012 0.000 0.850 292 Q CB -0.697 28.022 28.738 -0.032 0.000 0.901 292 Q HN 0.613 nan 8.270 nan 0.000 0.422 293 H N 0.127 119.162 119.070 -0.057 0.000 2.352 293 H HA -0.127 4.428 4.556 -0.003 0.000 0.299 293 H C 1.586 176.828 175.328 -0.143 0.000 1.097 293 H CA 1.852 57.817 56.048 -0.138 0.000 1.311 293 H CB 0.038 29.668 29.762 -0.220 0.000 1.377 293 H HN 0.287 nan 8.280 nan 0.000 0.504 294 H N -0.978 118.070 119.070 -0.036 0.000 2.551 294 H HA 0.336 4.890 4.556 -0.003 0.000 0.266 294 H C 1.126 176.379 175.328 -0.125 0.000 0.964 294 H CA 0.754 56.730 56.048 -0.120 0.000 1.180 294 H CB 0.149 29.923 29.762 0.020 0.000 1.408 294 H HN 0.463 nan 8.280 nan 0.000 0.563 295 A N 1.249 124.062 122.820 -0.010 0.000 2.579 295 A HA 0.320 4.638 4.320 -0.003 0.000 0.273 295 A C 0.253 177.855 177.584 0.029 0.000 1.363 295 A CA -0.151 51.841 52.037 -0.075 0.000 0.953 295 A CB -0.920 18.054 19.000 -0.043 0.000 1.034 295 A HN 0.236 nan 8.150 nan 0.000 0.536 296 L N 0.000 121.218 121.223 -0.009 0.000 2.949 296 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 296 L CA 0.000 54.858 54.840 0.030 0.000 0.813 296 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502