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 1u94_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQKALAAALG QIEKQFGKGS IMRLGEDRSM DVETISTGSL SLDIALGAGG DATA SEQUENCE LPMGRIVEIY GPESSGKTTL TLQVIAAAQR EGKTCAFIDA EHALDPIYAR DATA SEQUENCE KLGVDIDNLL CSQPDTGEQA LEICDALARS GAVDVIVVDS VAALTPKAEI DATA SEQUENCE EGEXXXXXXG LAARMMSQAM RKLAGNLKQS NTLLIFINQX XXXXXXXXXX DATA SEQUENCE XXXTTGGNAL KFYASVRLDI RRIGAVKEGE NVVGSETRVK VVKNKIAAPF DATA SEQUENCE KQAEFQILYG EGINFYGELV DLGVKEKLIE KAGAWYSYKG EKIGQGKANA DATA SEQUENCE TAWLKDNPET AKEIEKKVRE LLLSNP 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.606 176.600 0.010 0.000 0.988 6 K CA 0.000 56.292 56.287 0.009 0.000 0.838 6 K CB 0.000 32.505 32.500 0.008 0.000 1.064 7 Q N 1.123 120.929 119.800 0.010 0.000 2.084 7 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 7 Q C 1.504 177.511 176.000 0.012 0.000 0.978 7 Q CA 1.888 57.697 55.803 0.011 0.000 0.844 7 Q CB -0.095 28.650 28.738 0.011 0.000 0.898 7 Q HN 0.256 nan 8.270 nan 0.000 0.426 8 K N 0.715 121.121 120.400 0.011 0.000 2.063 8 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 8 K C 2.191 178.798 176.600 0.012 0.000 1.048 8 K CA 1.209 57.503 56.287 0.011 0.000 0.928 8 K CB -0.266 32.240 32.500 0.009 0.000 0.713 8 K HN 0.152 nan 8.250 nan 0.000 0.442 9 A N 1.484 124.312 122.820 0.012 0.000 1.940 9 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 9 A C 2.117 179.711 177.584 0.016 0.000 1.176 9 A CA 1.303 53.348 52.037 0.013 0.000 0.631 9 A CB -0.470 18.537 19.000 0.012 0.000 0.814 9 A HN 0.240 nan 8.150 nan 0.000 0.446 10 L N -0.481 120.752 121.223 0.016 0.000 2.044 10 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 10 L C 2.684 179.567 176.870 0.021 0.000 1.075 10 L CA 2.124 56.976 54.840 0.019 0.000 0.747 10 L CB -0.977 41.093 42.059 0.018 0.000 0.903 10 L HN 0.313 nan 8.230 nan 0.000 0.435 11 A N -0.280 122.552 122.820 0.019 0.000 1.948 11 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 11 A C 2.421 180.018 177.584 0.021 0.000 1.177 11 A CA 2.056 54.105 52.037 0.020 0.000 0.636 11 A CB -1.204 17.806 19.000 0.017 0.000 0.815 11 A HN 0.597 nan 8.150 nan 0.000 0.449 12 A N -0.486 122.345 122.820 0.019 0.000 1.929 12 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 12 A C 2.465 180.063 177.584 0.023 0.000 1.176 12 A CA 1.815 53.863 52.037 0.018 0.000 0.628 12 A CB -0.853 18.156 19.000 0.014 0.000 0.816 12 A HN 0.991 nan 8.150 nan 0.000 0.444 13 A N -0.024 122.811 122.820 0.026 0.000 1.873 13 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 13 A C 2.121 179.732 177.584 0.045 0.000 1.186 13 A CA 1.400 53.458 52.037 0.034 0.000 0.616 13 A CB -0.623 18.396 19.000 0.032 0.000 0.823 13 A HN 0.452 nan 8.150 nan 0.000 0.442 14 L N -0.549 120.699 121.223 0.042 0.000 2.131 14 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 14 L C 2.786 179.688 176.870 0.053 0.000 1.092 14 L CA 0.946 55.817 54.840 0.051 0.000 0.759 14 L CB -0.822 41.261 42.059 0.041 0.000 0.903 14 L HN 0.498 nan 8.230 nan 0.000 0.435 15 G N -0.814 108.010 108.800 0.039 0.000 2.418 15 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 15 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 15 G C 1.524 176.443 174.900 0.033 0.000 1.158 15 G CA 0.247 45.367 45.100 0.032 0.000 0.771 15 G HN 0.266 nan 8.290 nan 0.000 0.545 16 Q N 0.173 119.993 119.800 0.033 0.000 2.124 16 Q HA -0.040 4.299 4.340 -0.000 0.000 0.202 16 Q C 2.746 178.771 176.000 0.043 0.000 0.977 16 Q CA 0.628 56.444 55.803 0.022 0.000 0.850 16 Q CB -0.368 28.384 28.738 0.024 0.000 0.901 16 Q HN 0.433 nan 8.270 nan 0.000 0.429 17 I N 1.127 121.762 120.570 0.109 0.000 2.142 17 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 17 I C 2.073 178.331 176.117 0.234 0.000 1.078 17 I CA 1.377 62.824 61.300 0.245 0.000 1.343 17 I CB -1.050 37.080 38.000 0.217 0.000 1.046 17 I HN 0.311 nan 8.210 nan 0.000 0.405 18 E N 0.578 120.857 120.200 0.132 0.000 2.150 18 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 18 E C 2.171 178.800 176.600 0.048 0.000 0.985 18 E CA 0.905 57.366 56.400 0.102 0.000 0.814 18 E CB -0.082 29.657 29.700 0.066 0.000 0.752 18 E HN 0.424 nan 8.360 nan 0.000 0.466 19 K N 1.221 121.627 120.400 0.010 0.000 2.057 19 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 19 K C 2.246 178.787 176.600 -0.098 0.000 1.050 19 K CA 1.427 57.695 56.287 -0.032 0.000 0.935 19 K CB 0.057 32.536 32.500 -0.034 0.000 0.715 19 K HN 0.028 nan 8.250 nan 0.000 0.439 20 Q N -0.872 118.811 119.800 -0.194 0.000 2.096 20 Q HA -0.081 4.259 4.340 -0.000 0.000 0.197 20 Q C 1.156 176.816 176.000 -0.567 0.000 0.964 20 Q CA 1.244 56.771 55.803 -0.460 0.000 0.838 20 Q CB 0.150 28.438 28.738 -0.751 0.000 0.906 20 Q HN 0.308 nan 8.270 nan 0.000 0.444 21 F N -0.427 119.524 119.950 0.001 0.000 2.721 21 F HA 0.407 4.934 4.527 -0.000 0.000 0.301 21 F C 0.894 176.695 175.800 0.001 0.000 1.096 21 F CA 0.557 58.556 58.000 -0.000 0.000 1.308 21 F CB 1.035 40.035 39.000 0.000 0.000 1.086 21 F HN 0.180 nan 8.300 nan 0.000 0.587 22 G N 0.732 109.605 108.800 0.121 0.000 2.619 22 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 22 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 22 G C -0.973 173.975 174.900 0.080 0.000 1.256 22 G CA -1.432 43.717 45.100 0.081 0.000 0.826 22 G HN 0.020 nan 8.290 nan 0.000 0.619 23 K N 0.489 120.921 120.400 0.053 0.000 2.448 23 K HA 0.514 4.834 4.320 -0.000 0.000 0.278 23 K C 1.456 178.082 176.600 0.043 0.000 1.009 23 K CA 1.790 58.103 56.287 0.044 0.000 0.995 23 K CB 0.594 33.113 32.500 0.031 0.000 0.917 23 K HN 2.322 nan 8.250 nan 0.000 0.481 24 G N 1.513 110.336 108.800 0.039 0.000 2.176 24 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 24 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 24 G C 0.871 175.789 174.900 0.031 0.000 0.979 24 G CA 0.794 45.911 45.100 0.028 0.000 0.641 24 G HN 0.658 nan 8.290 nan 0.000 0.530 25 S N -0.954 114.777 115.700 0.052 0.000 2.453 25 S HA 0.480 4.950 4.470 -0.000 0.000 0.231 25 S C 0.858 175.470 174.600 0.020 0.000 1.005 25 S CA 1.189 59.418 58.200 0.048 0.000 0.949 25 S CB 0.603 63.875 63.200 0.121 0.000 0.774 25 S HN 1.501 nan 8.310 nan 0.000 0.510 26 I N 0.655 121.245 120.570 0.033 0.000 2.785 26 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 26 I C -1.846 174.290 176.117 0.032 0.000 1.446 26 I CA -1.154 60.162 61.300 0.027 0.000 1.028 26 I CB 2.004 40.020 38.000 0.027 0.000 1.349 26 I HN 0.458 nan 8.210 nan 0.000 0.438 27 M N 4.932 124.550 119.600 0.031 0.000 2.694 27 M HA 0.538 5.018 4.480 -0.000 0.000 0.276 27 M C -1.810 174.513 176.300 0.038 0.000 1.167 27 M CA -0.956 54.363 55.300 0.032 0.000 0.849 27 M CB 1.971 34.587 32.600 0.026 0.000 1.705 27 M HN 0.423 nan 8.290 nan 0.000 0.504 28 R N 1.294 121.815 120.500 0.036 0.000 2.389 28 R HA 0.380 4.720 4.340 -0.000 0.000 0.295 28 R C 0.692 177.019 176.300 0.046 0.000 1.075 28 R CA -0.304 55.820 56.100 0.039 0.000 1.005 28 R CB 0.799 31.118 30.300 0.032 0.000 0.987 28 R HN 0.722 nan 8.270 nan 0.000 0.452 29 L N 1.707 122.967 121.223 0.062 0.000 2.261 29 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 29 L C 1.906 178.810 176.870 0.057 0.000 1.114 29 L CA 1.421 56.307 54.840 0.077 0.000 0.777 29 L CB -0.236 41.892 42.059 0.116 0.000 0.910 29 L HN 0.870 nan 8.230 nan 0.000 0.440 30 G N -1.015 107.812 108.800 0.045 0.000 3.088 30 G HA2 0.050 4.010 3.960 -0.000 0.000 0.217 30 G HA3 0.050 4.010 3.960 -0.000 0.000 0.217 30 G C 0.370 175.287 174.900 0.029 0.000 1.159 30 G CA -0.357 44.765 45.100 0.036 0.000 0.760 30 G HN 0.291 nan 8.290 nan 0.000 0.550 31 E N 1.143 121.360 120.200 0.028 0.000 2.383 31 E HA 0.100 4.450 4.350 -0.000 0.000 0.264 31 E C -0.709 175.904 176.600 0.021 0.000 1.050 31 E CA -0.085 56.330 56.400 0.024 0.000 0.896 31 E CB 0.877 30.591 29.700 0.023 0.000 0.982 31 E HN 0.046 nan 8.360 nan 0.000 0.424 32 D N 3.383 123.795 120.400 0.019 0.000 2.767 32 D HA 0.143 4.783 4.640 -0.000 0.000 0.241 32 D C -0.307 176.002 176.300 0.016 0.000 1.187 32 D CA 0.162 54.172 54.000 0.017 0.000 0.999 32 D CB 0.169 40.979 40.800 0.017 0.000 1.042 32 D HN 0.136 nan 8.370 nan 0.000 0.510 33 R N 0.108 120.618 120.500 0.015 0.000 2.807 33 R HA 0.650 4.990 4.340 -0.000 0.000 0.276 33 R C -0.369 175.938 176.300 0.011 0.000 0.979 33 R CA -0.777 55.332 56.100 0.014 0.000 0.928 33 R CB 2.208 32.517 30.300 0.016 0.000 1.191 33 R HN 0.182 nan 8.270 nan 0.000 0.471 34 S N 1.261 116.968 115.700 0.011 0.000 2.567 34 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 34 S C -0.692 173.913 174.600 0.009 0.000 1.152 34 S CA -1.136 57.069 58.200 0.008 0.000 0.835 34 S CB 1.289 64.493 63.200 0.007 0.000 1.115 34 S HN 0.260 nan 8.310 nan 0.000 0.459 35 M N 2.163 121.768 119.600 0.009 0.000 2.241 35 M HA 0.325 4.805 4.480 -0.000 0.000 0.335 35 M C 0.022 176.327 176.300 0.009 0.000 1.122 35 M CA -0.244 55.062 55.300 0.010 0.000 1.164 35 M CB 0.100 32.707 32.600 0.011 0.000 1.459 35 M HN 0.927 nan 8.290 nan 0.000 0.461 36 D N 2.719 123.124 120.400 0.010 0.000 2.619 36 D HA 0.338 4.978 4.640 -0.000 0.000 0.224 36 D C -0.889 175.416 176.300 0.008 0.000 1.133 36 D CA -0.220 53.784 54.000 0.008 0.000 1.017 36 D CB -0.216 40.589 40.800 0.008 0.000 1.077 36 D HN 0.345 nan 8.370 nan 0.000 0.503 37 V N 0.043 119.961 119.914 0.007 0.000 2.769 37 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 37 V C 0.245 176.341 176.094 0.002 0.000 1.058 37 V CA -1.233 61.071 62.300 0.006 0.000 0.952 37 V CB 1.759 33.586 31.823 0.007 0.000 1.019 37 V HN 0.264 nan 8.190 nan 0.000 0.445 38 E N 2.222 122.422 120.200 0.001 0.000 2.354 38 E HA 0.503 4.853 4.350 -0.000 0.000 0.269 38 E C -0.100 176.497 176.600 -0.005 0.000 1.036 38 E CA -0.105 56.293 56.400 -0.003 0.000 0.876 38 E CB 1.016 30.713 29.700 -0.004 0.000 1.009 38 E HN 1.087 nan 8.360 nan 0.000 0.416 39 T N 1.477 116.025 114.554 -0.009 0.000 2.916 39 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 39 T C -0.123 174.565 174.700 -0.020 0.000 1.064 39 T CA -0.887 61.206 62.100 -0.012 0.000 1.011 39 T CB 0.900 69.761 68.868 -0.011 0.000 1.152 39 T HN 0.392 nan 8.240 nan 0.000 0.510 40 I N 1.517 122.073 120.570 -0.024 0.000 2.498 40 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 40 I C 0.484 176.576 176.117 -0.042 0.000 1.032 40 I CA -0.963 60.317 61.300 -0.034 0.000 1.073 40 I CB 2.213 40.193 38.000 -0.032 0.000 1.251 40 I HN 0.777 nan 8.210 nan 0.000 0.426 41 S N 2.385 118.050 115.700 -0.058 0.000 2.579 41 S HA 0.057 4.527 4.470 -0.000 0.000 0.275 41 S C 1.293 175.846 174.600 -0.077 0.000 1.345 41 S CA 0.074 58.232 58.200 -0.071 0.000 1.031 41 S CB 0.707 63.846 63.200 -0.102 0.000 0.892 41 S HN 0.797 nan 8.310 nan 0.000 0.529 42 T N 0.942 115.448 114.554 -0.079 0.000 3.081 42 T HA 0.352 4.702 4.350 -0.000 0.000 0.250 42 T C 1.436 176.056 174.700 -0.132 0.000 1.100 42 T CA 0.641 62.690 62.100 -0.086 0.000 1.038 42 T CB -0.218 68.606 68.868 -0.074 0.000 0.962 42 T HN 1.529 nan 8.240 nan 0.000 0.516 43 G N 0.711 109.419 108.800 -0.154 0.000 2.195 43 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 43 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 43 G C 0.184 174.971 174.900 -0.187 0.000 0.984 43 G CA 0.163 45.146 45.100 -0.196 0.000 0.633 43 G HN 1.057 nan 8.290 nan 0.000 0.525 44 S N -0.099 115.475 115.700 -0.210 0.000 2.498 44 S HA 0.616 5.086 4.470 -0.000 0.000 0.317 44 S C 1.156 175.713 174.600 -0.071 0.000 1.090 44 S CA 0.036 58.072 58.200 -0.274 0.000 1.089 44 S CB 1.416 64.201 63.200 -0.691 0.000 0.997 44 S HN 0.999 nan 8.310 nan 0.000 0.470 45 L N 5.944 127.193 121.223 0.043 0.000 2.056 45 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 45 L C 2.534 179.408 176.870 0.005 0.000 1.078 45 L CA 2.752 57.624 54.840 0.054 0.000 0.749 45 L CB -1.071 40.961 42.059 -0.045 0.000 0.901 45 L HN 0.891 nan 8.230 nan 0.000 0.433 46 S N -1.006 114.697 115.700 0.003 0.000 2.402 46 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 46 S C 1.990 176.633 174.600 0.072 0.000 1.021 46 S CA 1.248 59.481 58.200 0.055 0.000 0.974 46 S CB -0.964 62.309 63.200 0.122 0.000 0.800 46 S HN 0.384 nan 8.310 nan 0.000 0.484 47 L N 2.302 123.563 121.223 0.062 0.000 2.072 47 L HA 0.088 4.427 4.340 -0.000 0.000 0.205 47 L C 1.620 178.505 176.870 0.025 0.000 1.079 47 L CA 1.872 56.752 54.840 0.067 0.000 0.752 47 L CB -1.069 41.024 42.059 0.057 0.000 0.906 47 L HN 0.072 nan 8.230 nan 0.000 0.436 48 D N -0.196 120.206 120.400 0.004 0.000 2.149 48 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 48 D C 2.303 178.611 176.300 0.013 0.000 0.990 48 D CA 1.729 55.731 54.000 0.003 0.000 0.839 48 D CB -0.075 40.726 40.800 0.003 0.000 0.948 48 D HN 0.430 nan 8.370 nan 0.000 0.460 49 I N 0.643 121.226 120.570 0.020 0.000 2.286 49 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 49 I C 2.377 178.508 176.117 0.024 0.000 1.104 49 I CA 0.767 62.080 61.300 0.022 0.000 1.397 49 I CB -0.151 37.863 38.000 0.024 0.000 1.072 49 I HN -0.079 nan 8.210 nan 0.000 0.417 50 A N 0.792 123.631 122.820 0.032 0.000 1.972 50 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 50 A C 2.212 179.806 177.584 0.016 0.000 1.169 50 A CA 1.322 53.379 52.037 0.033 0.000 0.635 50 A CB -0.774 18.255 19.000 0.048 0.000 0.810 50 A HN 0.419 nan 8.150 nan 0.000 0.446 51 L N -1.539 119.691 121.223 0.011 0.000 2.465 51 L HA 0.066 4.406 4.340 -0.000 0.000 0.224 51 L C 2.176 179.044 176.870 -0.003 0.000 1.145 51 L CA 0.602 55.442 54.840 -0.001 0.000 0.834 51 L CB -0.386 41.673 42.059 -0.000 0.000 0.944 51 L HN 0.614 nan 8.230 nan 0.000 0.451 52 G N 0.071 108.874 108.800 0.005 0.000 2.779 52 G HA2 -0.455 3.504 3.960 -0.000 0.000 0.230 52 G HA3 -0.455 3.504 3.960 -0.000 0.000 0.230 52 G C 1.129 176.032 174.900 0.006 0.000 1.243 52 G CA 0.581 45.684 45.100 0.006 0.000 0.769 52 G HN 0.461 nan 8.290 nan 0.000 0.516 53 A N 0.464 123.285 122.820 0.002 0.000 2.208 53 A HA 0.540 4.860 4.320 -0.000 0.000 0.209 53 A C 2.626 180.211 177.584 0.002 0.000 1.161 53 A CA 1.937 53.975 52.037 0.002 0.000 0.782 53 A CB -0.559 18.441 19.000 0.001 0.000 0.816 53 A HN 2.645 nan 8.150 nan 0.000 0.477 54 G N -2.934 105.867 108.800 0.002 0.000 2.157 54 G HA2 0.271 4.231 3.960 -0.000 0.000 0.239 54 G HA3 0.271 4.231 3.960 -0.000 0.000 0.239 54 G C 0.825 175.721 174.900 -0.007 0.000 0.982 54 G CA 0.341 45.442 45.100 0.001 0.000 0.650 54 G HN 2.109 nan 8.290 nan 0.000 0.527 55 G N -1.511 107.284 108.800 -0.008 0.000 2.315 55 G HA2 0.526 4.486 3.960 -0.000 0.000 0.294 55 G HA3 0.526 4.486 3.960 -0.000 0.000 0.294 55 G C -0.855 174.038 174.900 -0.011 0.000 1.300 55 G CA -0.555 44.536 45.100 -0.015 0.000 0.843 55 G HN 0.821 nan 8.290 nan 0.000 0.527 56 L N 2.131 123.347 121.223 -0.012 0.000 2.349 56 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 56 L C -1.693 175.175 176.870 -0.004 0.000 1.115 56 L CA -1.601 53.236 54.840 -0.005 0.000 0.820 56 L CB 1.516 43.573 42.059 -0.004 0.000 1.135 56 L HN 0.313 nan 8.230 nan 0.000 0.445 57 P HA 0.108 nan 4.420 nan 0.000 0.282 57 P C -0.704 176.599 177.300 0.004 0.000 1.262 57 P CA -0.481 62.621 63.100 0.004 0.000 0.773 57 P CB 0.982 32.687 31.700 0.009 0.000 0.879 58 M N 2.266 121.867 119.600 0.001 0.000 2.248 58 M HA 0.183 4.663 4.480 -0.000 0.000 0.337 58 M C 1.692 177.996 176.300 0.007 0.000 1.121 58 M CA 0.938 56.238 55.300 -0.000 0.000 1.155 58 M CB -0.797 31.801 32.600 -0.003 0.000 1.514 58 M HN 0.836 nan 8.290 nan 0.000 0.452 59 G N 2.131 110.934 108.800 0.006 0.000 2.179 59 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 59 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 59 G C 0.271 175.186 174.900 0.026 0.000 0.977 59 G CA -0.007 45.101 45.100 0.014 0.000 0.641 59 G HN 0.548 nan 8.290 nan 0.000 0.533 60 R N -0.610 119.907 120.500 0.027 0.000 2.923 60 R HA 0.775 5.115 4.340 -0.000 0.000 0.252 60 R C 0.096 176.426 176.300 0.050 0.000 1.130 60 R CA -1.149 54.980 56.100 0.048 0.000 1.043 60 R CB 0.723 31.051 30.300 0.046 0.000 1.205 60 R HN 0.219 nan 8.270 nan 0.000 0.495 61 I N 0.975 121.598 120.570 0.088 0.000 2.359 61 I HA 0.333 4.503 4.170 -0.000 0.000 0.294 61 I C -0.335 175.854 176.117 0.120 0.000 0.987 61 I CA -0.854 60.514 61.300 0.114 0.000 1.225 61 I CB 1.794 39.918 38.000 0.206 0.000 1.366 61 I HN -0.026 nan 8.210 nan 0.000 0.466 62 V N 5.577 125.559 119.914 0.112 0.000 2.735 62 V HA 0.380 4.500 4.120 -0.000 0.000 0.310 62 V C -0.390 175.807 176.094 0.172 0.000 1.061 62 V CA -0.677 61.689 62.300 0.110 0.000 0.913 62 V CB 2.071 33.931 31.823 0.061 0.000 1.005 62 V HN 0.738 nan 8.190 nan 0.000 0.428 63 E N 3.982 124.286 120.200 0.173 0.000 2.187 63 E HA 0.644 4.994 4.350 -0.000 0.000 0.268 63 E C -1.593 175.114 176.600 0.179 0.000 0.896 63 E CA -0.597 55.936 56.400 0.222 0.000 0.766 63 E CB 1.658 31.494 29.700 0.226 0.000 1.142 63 E HN 0.654 nan 8.360 nan 0.000 0.408 64 I N 5.887 126.562 120.570 0.174 0.000 2.410 64 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 64 I C -1.075 175.131 176.117 0.148 0.000 1.009 64 I CA -0.956 60.395 61.300 0.086 0.000 1.111 64 I CB 0.762 38.805 38.000 0.072 0.000 1.262 64 I HN 0.506 nan 8.210 nan 0.000 0.443 65 Y N 4.245 124.582 120.300 0.061 0.000 2.570 65 Y HA 1.001 5.551 4.550 -0.000 0.000 0.345 65 Y C -0.153 175.774 175.900 0.046 0.000 1.014 65 Y CA -1.189 56.941 58.100 0.050 0.000 1.063 65 Y CB 2.015 40.495 38.460 0.033 0.000 1.272 65 Y HN 0.633 nan 8.280 nan 0.000 0.477 66 G N 0.971 109.918 108.800 0.244 0.000 2.316 66 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 66 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 66 G C -3.541 171.433 174.900 0.124 0.000 1.399 66 G CA -1.344 43.846 45.100 0.149 0.000 0.833 66 G HN 0.502 nan 8.290 nan 0.000 0.565 67 P HA 0.249 nan 4.420 nan 0.000 0.273 67 P C 0.108 177.445 177.300 0.060 0.000 1.250 67 P CA -0.343 62.797 63.100 0.067 0.000 0.793 67 P CB 0.361 32.091 31.700 0.051 0.000 1.011 68 E N -0.231 119.998 120.200 0.050 0.000 2.415 68 E HA 0.115 4.465 4.350 -0.000 0.000 0.262 68 E C -0.346 176.279 176.600 0.043 0.000 1.038 68 E CA -0.267 56.161 56.400 0.046 0.000 0.921 68 E CB -0.254 29.467 29.700 0.034 0.000 0.950 68 E HN 0.323 nan 8.360 nan 0.000 0.438 69 S N 0.537 116.265 115.700 0.046 0.000 3.382 69 S HA -0.246 4.224 4.470 -0.000 0.000 0.293 69 S C 1.030 175.665 174.600 0.058 0.000 1.262 69 S CA 1.115 59.344 58.200 0.048 0.000 0.969 69 S CB -2.062 61.158 63.200 0.032 0.000 1.136 69 S HN 0.800 nan 8.310 nan 0.000 0.635 70 S N 0.185 115.920 115.700 0.058 0.000 2.461 70 S HA 0.404 4.874 4.470 -0.000 0.000 0.228 70 S C 1.741 176.376 174.600 0.058 0.000 1.005 70 S CA 1.024 59.252 58.200 0.046 0.000 0.942 70 S CB 0.238 63.462 63.200 0.041 0.000 0.776 70 S HN 2.018 nan 8.310 nan 0.000 0.514 71 G N 2.046 110.901 108.800 0.091 0.000 2.205 71 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.180 71 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.180 71 G C 0.778 175.764 174.900 0.143 0.000 1.004 71 G CA 0.182 45.362 45.100 0.133 0.000 0.670 71 G HN 0.634 nan 8.290 nan 0.000 0.496 72 K N 0.052 120.520 120.400 0.113 0.000 2.147 72 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 72 K C 2.021 178.697 176.600 0.127 0.000 1.049 72 K CA 1.876 58.230 56.287 0.111 0.000 0.936 72 K CB -0.561 31.998 32.500 0.098 0.000 0.722 72 K HN 0.224 nan 8.250 nan 0.000 0.446 73 T N 1.340 115.978 114.554 0.141 0.000 2.674 73 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 73 T C 1.915 176.716 174.700 0.168 0.000 1.039 73 T CA 2.017 64.212 62.100 0.158 0.000 1.150 73 T CB -0.495 68.474 68.868 0.168 0.000 0.864 73 T HN 0.380 nan 8.240 nan 0.000 0.427 74 T N 2.574 117.258 114.554 0.217 0.000 2.652 74 T HA -0.082 4.267 4.350 -0.000 0.000 0.267 74 T C 1.904 176.661 174.700 0.094 0.000 1.039 74 T CA 1.040 63.267 62.100 0.211 0.000 1.153 74 T CB -0.566 68.469 68.868 0.279 0.000 0.863 74 T HN 0.087 nan 8.240 nan 0.000 0.428 75 L N 1.154 122.443 121.223 0.109 0.000 2.013 75 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 75 L C 2.505 179.394 176.870 0.032 0.000 1.073 75 L CA 1.978 56.856 54.840 0.063 0.000 0.753 75 L CB -1.387 40.732 42.059 0.101 0.000 0.890 75 L HN 0.221 nan 8.230 nan 0.000 0.432 76 T N -0.181 114.408 114.554 0.058 0.000 2.746 76 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 76 T C 1.969 176.672 174.700 0.006 0.000 1.039 76 T CA 1.788 63.919 62.100 0.052 0.000 1.142 76 T CB -0.297 68.633 68.868 0.103 0.000 0.866 76 T HN 0.313 nan 8.240 nan 0.000 0.444 77 L N 0.760 121.971 121.223 -0.019 0.000 2.093 77 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 77 L C 2.985 179.793 176.870 -0.104 0.000 1.085 77 L CA 0.984 55.770 54.840 -0.089 0.000 0.755 77 L CB -0.554 41.423 42.059 -0.135 0.000 0.904 77 L HN 0.242 nan 8.230 nan 0.000 0.435 78 Q N -0.345 119.400 119.800 -0.091 0.000 2.119 78 Q HA -0.142 4.197 4.340 -0.000 0.000 0.201 78 Q C 2.430 178.374 176.000 -0.094 0.000 0.972 78 Q CA 1.310 57.048 55.803 -0.108 0.000 0.847 78 Q CB -0.317 28.356 28.738 -0.108 0.000 0.903 78 Q HN 0.401 nan 8.270 nan 0.000 0.433 79 V N 1.390 121.264 119.914 -0.066 0.000 2.295 79 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 79 V C 2.320 178.381 176.094 -0.055 0.000 1.049 79 V CA 1.439 63.707 62.300 -0.054 0.000 1.024 79 V CB -0.504 31.303 31.823 -0.026 0.000 0.648 79 V HN 0.269 nan 8.190 nan 0.000 0.447 80 I N 0.415 120.953 120.570 -0.052 0.000 2.179 80 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 80 I C 2.678 178.753 176.117 -0.070 0.000 1.088 80 I CA 1.556 62.823 61.300 -0.054 0.000 1.357 80 I CB -0.604 37.358 38.000 -0.063 0.000 1.051 80 I HN 0.297 nan 8.210 nan 0.000 0.409 81 A N 0.732 123.498 122.820 -0.090 0.000 1.902 81 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 81 A C 2.541 180.069 177.584 -0.092 0.000 1.181 81 A CA 1.927 53.905 52.037 -0.097 0.000 0.623 81 A CB -0.846 18.083 19.000 -0.119 0.000 0.818 81 A HN 0.443 nan 8.150 nan 0.000 0.443 82 A N -0.217 122.545 122.820 -0.097 0.000 1.902 82 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 82 A C 2.503 180.042 177.584 -0.076 0.000 1.181 82 A CA 2.092 54.070 52.037 -0.098 0.000 0.623 82 A CB -0.985 17.952 19.000 -0.106 0.000 0.818 82 A HN 1.032 nan 8.150 nan 0.000 0.443 83 A N -0.613 122.170 122.820 -0.062 0.000 1.877 83 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 83 A C 2.112 179.669 177.584 -0.046 0.000 1.186 83 A CA 1.625 53.633 52.037 -0.048 0.000 0.620 83 A CB -0.634 18.343 19.000 -0.038 0.000 0.822 83 A HN 0.637 nan 8.150 nan 0.000 0.443 84 Q N -1.207 118.563 119.800 -0.049 0.000 2.170 84 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 84 Q C 2.251 178.222 176.000 -0.048 0.000 0.976 84 Q CA 1.494 57.269 55.803 -0.046 0.000 0.858 84 Q CB -0.166 28.542 28.738 -0.050 0.000 0.907 84 Q HN 0.585 nan 8.270 nan 0.000 0.433 85 R N 1.334 121.799 120.500 -0.057 0.000 2.127 85 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 85 R C 1.110 177.380 176.300 -0.050 0.000 1.134 85 R CA 1.327 57.391 56.100 -0.059 0.000 0.975 85 R CB 0.138 30.393 30.300 -0.075 0.000 0.865 85 R HN 0.273 nan 8.270 nan 0.000 0.447 86 E N -1.571 118.601 120.200 -0.046 0.000 2.489 86 E HA 0.138 4.488 4.350 -0.000 0.000 0.193 86 E C 0.528 177.110 176.600 -0.031 0.000 1.057 86 E CA 0.392 56.769 56.400 -0.038 0.000 0.866 86 E CB 0.631 30.308 29.700 -0.037 0.000 0.916 86 E HN 0.550 nan 8.360 nan 0.000 0.500 87 G N 2.152 110.933 108.800 -0.031 0.000 2.143 87 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 87 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 87 G C 0.043 174.929 174.900 -0.023 0.000 0.981 87 G CA -0.033 45.052 45.100 -0.026 0.000 0.665 87 G HN 0.148 nan 8.290 nan 0.000 0.528 88 K N 0.780 121.165 120.400 -0.025 0.000 2.218 88 K HA 0.480 4.800 4.320 -0.000 0.000 0.276 88 K C 0.180 176.768 176.600 -0.020 0.000 1.022 88 K CA -0.133 56.141 56.287 -0.021 0.000 0.946 88 K CB 0.861 33.347 32.500 -0.023 0.000 1.000 88 K HN 0.089 nan 8.250 nan 0.000 0.468 89 T N 2.263 116.808 114.554 -0.015 0.000 2.780 89 T HA 0.200 4.550 4.350 -0.000 0.000 0.294 89 T C -0.268 174.427 174.700 -0.008 0.000 0.949 89 T CA -0.388 61.705 62.100 -0.011 0.000 1.074 89 T CB 0.103 68.966 68.868 -0.009 0.000 0.910 89 T HN 0.527 nan 8.240 nan 0.000 0.501 90 C N 2.903 122.201 119.300 -0.004 0.000 2.493 90 C HA 0.928 5.388 4.460 -0.000 0.000 0.326 90 C C 0.438 175.445 174.990 0.028 0.000 1.200 90 C CA -0.925 58.097 59.018 0.007 0.000 1.739 90 C CB 0.734 28.476 27.740 0.002 0.000 2.300 90 C HN 1.011 nan 8.230 nan 0.000 0.500 91 A N 1.691 124.538 122.820 0.045 0.000 2.371 91 A HA 0.815 5.135 4.320 -0.000 0.000 0.311 91 A C -1.321 176.348 177.584 0.141 0.000 1.068 91 A CA -0.248 51.830 52.037 0.070 0.000 0.744 91 A CB 0.867 19.882 19.000 0.026 0.000 1.239 91 A HN 0.785 nan 8.150 nan 0.000 0.435 92 F N 4.275 124.215 119.950 -0.017 0.000 2.375 92 F HA 0.579 5.106 4.527 -0.000 0.000 0.361 92 F C -0.798 175.003 175.800 0.002 0.000 1.117 92 F CA -1.447 56.548 58.000 -0.008 0.000 1.037 92 F CB 1.047 40.049 39.000 0.003 0.000 1.192 92 F HN 0.359 nan 8.300 nan 0.000 0.452 93 I N 5.163 125.504 120.570 -0.380 0.000 2.306 93 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 93 I C -0.510 175.287 176.117 -0.533 0.000 1.036 93 I CA -0.446 60.666 61.300 -0.314 0.000 1.221 93 I CB 0.627 38.516 38.000 -0.185 0.000 1.385 93 I HN 0.492 nan 8.210 nan 0.000 0.472 94 D N 5.119 125.265 120.400 -0.423 0.000 2.256 94 D HA 0.629 5.269 4.640 -0.000 0.000 0.240 94 D C 0.284 176.559 176.300 -0.041 0.000 1.062 94 D CA -0.367 53.428 54.000 -0.341 0.000 0.832 94 D CB 1.918 42.599 40.800 -0.199 0.000 1.135 94 D HN 0.582 nan 8.370 nan 0.000 0.484 95 A N 3.760 126.534 122.820 -0.077 0.000 2.508 95 A HA 0.156 4.476 4.320 -0.000 0.000 0.250 95 A C 1.236 178.652 177.584 -0.280 0.000 1.208 95 A CA -0.234 51.735 52.037 -0.112 0.000 0.960 95 A CB 0.257 19.207 19.000 -0.083 0.000 1.099 95 A HN 0.521 nan 8.150 nan 0.000 0.542 96 E N -0.100 120.016 120.200 -0.141 0.000 2.251 96 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 96 E C -0.586 175.996 176.600 -0.030 0.000 0.964 96 E CA 0.404 56.740 56.400 -0.107 0.000 0.868 96 E CB -0.263 29.454 29.700 0.029 0.000 0.828 96 E HN 0.782 nan 8.360 nan 0.000 0.481 97 H N -0.711 118.405 119.070 0.077 0.000 2.748 97 H HA -0.175 4.381 4.556 -0.000 0.000 0.322 97 H C 0.255 175.639 175.328 0.094 0.000 1.208 97 H CA 0.071 56.170 56.048 0.086 0.000 1.151 97 H CB -1.264 28.530 29.762 0.053 0.000 1.505 97 H HN 0.225 nan 8.280 nan 0.000 0.429 98 A N 0.594 123.556 122.820 0.237 0.000 2.671 98 A HA 0.247 4.567 4.320 -0.000 0.000 0.265 98 A C 0.383 178.057 177.584 0.150 0.000 1.148 98 A CA -0.455 51.681 52.037 0.164 0.000 0.977 98 A CB 0.639 19.717 19.000 0.130 0.000 1.242 98 A HN 0.214 nan 8.150 nan 0.000 0.591 99 L N 1.190 122.520 121.223 0.177 0.000 2.499 99 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 99 L C -0.477 176.420 176.870 0.044 0.000 1.195 99 L CA 0.563 55.443 54.840 0.067 0.000 0.882 99 L CB 0.430 42.473 42.059 -0.027 0.000 1.133 99 L HN 0.227 nan 8.230 nan 0.000 0.483 100 D N 6.864 127.290 120.400 0.043 0.000 2.472 100 D HA 0.339 4.978 4.640 -0.000 0.000 0.234 100 D C -1.806 174.522 176.300 0.047 0.000 1.088 100 D CA -2.139 51.898 54.000 0.063 0.000 0.882 100 D CB 1.349 42.212 40.800 0.104 0.000 1.037 100 D HN 0.385 nan 8.370 nan 0.000 0.520 101 P HA -0.128 nan 4.420 nan 0.000 0.219 101 P C 1.688 178.990 177.300 0.004 0.000 1.146 101 P CA 0.696 63.786 63.100 -0.017 0.000 0.808 101 P CB 0.655 32.344 31.700 -0.018 0.000 0.779 102 I N -1.603 118.991 120.570 0.039 0.000 2.202 102 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 102 I C 2.763 178.937 176.117 0.095 0.000 1.091 102 I CA 1.394 62.726 61.300 0.053 0.000 1.368 102 I CB -0.848 37.187 38.000 0.059 0.000 1.058 102 I HN -0.121 nan 8.210 nan 0.000 0.410 103 Y N 1.885 122.177 120.300 -0.013 0.000 2.242 103 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 103 Y C 2.472 178.361 175.900 -0.018 0.000 1.137 103 Y CA 0.949 59.046 58.100 -0.005 0.000 1.181 103 Y CB -0.547 37.915 38.460 0.003 0.000 0.989 103 Y HN 0.106 nan 8.280 nan 0.000 0.527 104 A N 0.849 123.605 122.820 -0.107 0.000 1.883 104 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 104 A C 2.370 179.842 177.584 -0.186 0.000 1.186 104 A CA 1.899 53.809 52.037 -0.211 0.000 0.624 104 A CB -0.617 18.296 19.000 -0.145 0.000 0.822 104 A HN 0.516 nan 8.150 nan 0.000 0.444 105 R N -0.298 120.137 120.500 -0.109 0.000 2.096 105 R HA -0.098 4.241 4.340 -0.000 0.000 0.235 105 R C 2.067 178.311 176.300 -0.092 0.000 1.127 105 R CA 1.495 57.544 56.100 -0.085 0.000 0.968 105 R CB -0.298 29.974 30.300 -0.047 0.000 0.861 105 R HN 0.521 nan 8.270 nan 0.000 0.440 106 K N 0.624 120.967 120.400 -0.095 0.000 2.209 106 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 106 K C 1.747 178.265 176.600 -0.136 0.000 1.048 106 K CA 0.890 57.131 56.287 -0.076 0.000 0.940 106 K CB 0.021 32.517 32.500 -0.007 0.000 0.729 106 K HN 0.187 nan 8.250 nan 0.000 0.451 107 L N -0.358 120.718 121.223 -0.245 0.000 2.591 107 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 107 L C 1.016 177.786 176.870 -0.168 0.000 1.133 107 L CA 0.331 55.024 54.840 -0.245 0.000 0.880 107 L CB 0.038 41.870 42.059 -0.378 0.000 1.033 107 L HN 0.443 nan 8.230 nan 0.000 0.450 108 G N -0.048 108.671 108.800 -0.135 0.000 2.157 108 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 108 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 108 G C 0.205 175.042 174.900 -0.105 0.000 0.982 108 G CA -0.119 44.917 45.100 -0.107 0.000 0.650 108 G HN 0.077 nan 8.290 nan 0.000 0.527 109 V N 1.478 121.319 119.914 -0.121 0.000 2.572 109 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 109 V C 0.608 176.650 176.094 -0.087 0.000 1.039 109 V CA 0.181 62.415 62.300 -0.111 0.000 1.055 109 V CB 1.682 33.422 31.823 -0.137 0.000 0.969 109 V HN 0.346 nan 8.190 nan 0.000 0.482 110 D N 4.820 125.176 120.400 -0.073 0.000 2.517 110 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 110 D C 1.093 177.360 176.300 -0.055 0.000 1.158 110 D CA -0.303 53.663 54.000 -0.057 0.000 0.992 110 D CB 0.388 41.160 40.800 -0.047 0.000 1.058 110 D HN 0.306 nan 8.370 nan 0.000 0.516 111 I N 1.960 122.494 120.570 -0.059 0.000 2.208 111 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 111 I C 1.522 177.617 176.117 -0.037 0.000 1.097 111 I CA 1.008 62.274 61.300 -0.057 0.000 1.363 111 I CB -0.468 37.498 38.000 -0.056 0.000 1.051 111 I HN 0.356 nan 8.210 nan 0.000 0.413 112 D N 0.854 121.236 120.400 -0.030 0.000 2.158 112 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 112 D C 1.562 177.852 176.300 -0.017 0.000 0.995 112 D CA 1.117 55.105 54.000 -0.020 0.000 0.846 112 D CB -0.269 40.520 40.800 -0.019 0.000 0.941 112 D HN 0.381 nan 8.370 nan 0.000 0.456 113 N N 0.181 118.868 118.700 -0.021 0.000 2.280 113 N HA 0.015 4.754 4.740 -0.000 0.000 0.192 113 N C 0.217 175.720 175.510 -0.012 0.000 1.109 113 N CA -0.186 52.855 53.050 -0.016 0.000 0.855 113 N CB 0.673 39.149 38.487 -0.019 0.000 0.974 113 N HN 0.153 nan 8.380 nan 0.000 0.482 114 L N 1.934 123.148 121.223 -0.015 0.000 2.360 114 L HA 0.263 4.602 4.340 -0.000 0.000 0.276 114 L C -0.193 176.690 176.870 0.021 0.000 1.121 114 L CA -0.107 54.729 54.840 -0.005 0.000 0.845 114 L CB 0.369 42.409 42.059 -0.032 0.000 1.143 114 L HN -0.061 nan 8.230 nan 0.000 0.452 115 L N 5.234 126.479 121.223 0.036 0.000 2.397 115 L HA 0.338 4.678 4.340 -0.000 0.000 0.271 115 L C -0.119 176.806 176.870 0.091 0.000 1.148 115 L CA -0.177 54.691 54.840 0.047 0.000 0.825 115 L CB 1.145 43.224 42.059 0.034 0.000 1.117 115 L HN 0.750 nan 8.230 nan 0.000 0.456 116 C N 1.877 121.228 119.300 0.086 0.000 2.782 116 C HA 0.715 5.174 4.460 -0.000 0.000 0.328 116 C C -0.496 174.536 174.990 0.070 0.000 1.145 116 C CA -0.310 58.784 59.018 0.127 0.000 1.358 116 C CB 1.579 29.419 27.740 0.167 0.000 1.841 116 C HN 0.839 nan 8.230 nan 0.000 0.477 117 S N 3.620 119.348 115.700 0.046 0.000 2.536 117 S HA 0.582 5.052 4.470 -0.000 0.000 0.287 117 S C -1.266 173.338 174.600 0.007 0.000 1.101 117 S CA -0.484 57.725 58.200 0.015 0.000 0.950 117 S CB 1.786 64.984 63.200 -0.004 0.000 1.056 117 S HN 0.794 nan 8.310 nan 0.000 0.481 118 Q N 1.686 121.497 119.800 0.017 0.000 2.798 118 Q HA 0.295 4.635 4.340 -0.000 0.000 0.250 118 Q C -2.631 173.399 176.000 0.050 0.000 1.006 118 Q CA -1.694 54.136 55.803 0.045 0.000 0.759 118 Q CB 0.834 29.575 28.738 0.005 0.000 1.201 118 Q HN 0.359 nan 8.270 nan 0.000 0.486 119 P HA -0.068 nan 4.420 nan 0.000 0.267 119 P C 0.053 177.380 177.300 0.044 0.000 1.201 119 P CA 0.064 63.181 63.100 0.028 0.000 0.775 119 P CB 0.816 32.523 31.700 0.012 0.000 0.854 120 D N -0.730 119.688 120.400 0.030 0.000 2.289 120 D HA -0.012 4.628 4.640 -0.000 0.000 0.207 120 D C 0.865 177.179 176.300 0.024 0.000 0.966 120 D CA 1.188 55.206 54.000 0.031 0.000 0.868 120 D CB 0.096 40.908 40.800 0.021 0.000 0.943 120 D HN 0.538 nan 8.370 nan 0.000 0.514 121 T N -5.038 109.526 114.554 0.017 0.000 2.792 121 T HA 0.490 4.839 4.350 -0.000 0.000 0.303 121 T C 1.211 175.915 174.700 0.007 0.000 1.310 121 T CA -0.388 61.718 62.100 0.010 0.000 1.007 121 T CB 1.501 70.372 68.868 0.007 0.000 1.335 121 T HN -0.135 nan 8.240 nan 0.000 0.504 122 G N 0.133 108.934 108.800 0.001 0.000 2.422 122 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 122 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 122 G C 0.997 175.902 174.900 0.008 0.000 1.146 122 G CA 0.883 45.984 45.100 0.002 0.000 0.769 122 G HN 0.801 nan 8.290 nan 0.000 0.547 123 E N -0.065 120.138 120.200 0.004 0.000 2.106 123 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 123 E C 2.407 179.012 176.600 0.008 0.000 0.984 123 E CA 0.989 57.392 56.400 0.005 0.000 0.806 123 E CB -0.209 29.492 29.700 0.001 0.000 0.750 123 E HN 0.573 nan 8.360 nan 0.000 0.458 124 Q N -0.025 119.780 119.800 0.008 0.000 2.119 124 Q HA -0.140 4.199 4.340 -0.000 0.000 0.201 124 Q C 2.089 178.093 176.000 0.008 0.000 0.972 124 Q CA 1.314 57.121 55.803 0.007 0.000 0.847 124 Q CB -0.122 28.621 28.738 0.008 0.000 0.903 124 Q HN 0.312 nan 8.270 nan 0.000 0.433 125 A N 0.750 123.577 122.820 0.011 0.000 1.908 125 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 125 A C 2.011 179.607 177.584 0.020 0.000 1.181 125 A CA 1.258 53.300 52.037 0.010 0.000 0.627 125 A CB -0.697 18.311 19.000 0.013 0.000 0.818 125 A HN 0.435 nan 8.150 nan 0.000 0.445 126 L N -0.913 120.332 121.223 0.038 0.000 2.093 126 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 126 L C 2.556 179.441 176.870 0.024 0.000 1.085 126 L CA 1.437 56.309 54.840 0.054 0.000 0.755 126 L CB -0.560 41.535 42.059 0.059 0.000 0.904 126 L HN 0.464 nan 8.230 nan 0.000 0.435 127 E N 0.298 120.505 120.200 0.013 0.000 2.106 127 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 127 E C 2.277 178.877 176.600 -0.000 0.000 0.984 127 E CA 1.074 57.476 56.400 0.004 0.000 0.806 127 E CB -0.044 29.658 29.700 0.003 0.000 0.750 127 E HN 0.495 nan 8.360 nan 0.000 0.458 128 I N 0.544 121.112 120.570 -0.002 0.000 2.315 128 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 128 I C 2.314 178.421 176.117 -0.017 0.000 1.117 128 I CA 0.511 61.806 61.300 -0.009 0.000 1.404 128 I CB -0.160 37.833 38.000 -0.010 0.000 1.071 128 I HN 0.244 nan 8.210 nan 0.000 0.419 129 C N 0.395 119.683 119.300 -0.021 0.000 2.429 129 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 129 C C 2.546 177.519 174.990 -0.029 0.000 1.262 129 C CA 1.296 60.290 59.018 -0.040 0.000 1.733 129 C CB -0.957 26.751 27.740 -0.053 0.000 2.010 129 C HN 0.547 nan 8.230 nan 0.000 0.483 130 D N 0.537 120.929 120.400 -0.013 0.000 2.117 130 D HA -0.068 4.571 4.640 -0.000 0.000 0.198 130 D C 2.155 178.448 176.300 -0.011 0.000 0.982 130 D CA 1.461 55.455 54.000 -0.011 0.000 0.828 130 D CB -0.105 40.692 40.800 -0.006 0.000 0.967 130 D HN 0.389 nan 8.370 nan 0.000 0.464 131 A N 0.090 122.905 122.820 -0.009 0.000 1.877 131 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 131 A C 2.355 179.934 177.584 -0.010 0.000 1.186 131 A CA 1.058 53.091 52.037 -0.008 0.000 0.620 131 A CB -0.866 18.131 19.000 -0.006 0.000 0.822 131 A HN 0.351 nan 8.150 nan 0.000 0.443 132 L N -0.825 120.390 121.223 -0.014 0.000 2.083 132 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 132 L C 3.097 179.958 176.870 -0.016 0.000 1.083 132 L CA 1.011 55.841 54.840 -0.015 0.000 0.752 132 L CB -0.558 41.488 42.059 -0.021 0.000 0.899 132 L HN 0.450 nan 8.230 nan 0.000 0.433 133 A N 0.243 123.051 122.820 -0.019 0.000 1.902 133 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 133 A C 2.360 179.938 177.584 -0.009 0.000 1.181 133 A CA 1.590 53.616 52.037 -0.017 0.000 0.623 133 A CB -0.437 18.551 19.000 -0.019 0.000 0.818 133 A HN 0.300 nan 8.150 nan 0.000 0.443 134 R N 0.200 120.695 120.500 -0.007 0.000 2.115 134 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 134 R C 2.571 178.868 176.300 -0.004 0.000 1.111 134 R CA 1.433 57.530 56.100 -0.004 0.000 0.976 134 R CB -0.311 29.987 30.300 -0.003 0.000 0.870 134 R HN 0.724 nan 8.270 nan 0.000 0.445 135 S N -0.463 115.234 115.700 -0.005 0.000 2.399 135 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 135 S C 1.692 176.290 174.600 -0.004 0.000 1.022 135 S CA 0.885 59.082 58.200 -0.004 0.000 0.983 135 S CB -0.304 62.893 63.200 -0.005 0.000 0.803 135 S HN 0.494 nan 8.310 nan 0.000 0.480 136 G N 0.713 109.510 108.800 -0.005 0.000 2.179 136 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.257 136 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.257 136 G C 0.602 175.499 174.900 -0.005 0.000 1.010 136 G CA 0.250 45.348 45.100 -0.005 0.000 0.736 136 G HN 1.463 nan 8.290 nan 0.000 0.513 137 A N -1.285 121.532 122.820 -0.006 0.000 2.390 137 A HA 0.707 5.026 4.320 -0.000 0.000 0.232 137 A C 0.709 178.289 177.584 -0.007 0.000 1.233 137 A CA 0.982 53.016 52.037 -0.006 0.000 0.907 137 A CB 0.814 19.811 19.000 -0.005 0.000 0.967 137 A HN 0.976 nan 8.150 nan 0.000 0.512 138 V N 0.357 120.266 119.914 -0.009 0.000 2.735 138 V HA 0.268 4.388 4.120 -0.000 0.000 0.310 138 V C -0.100 175.987 176.094 -0.012 0.000 1.061 138 V CA -0.598 61.696 62.300 -0.010 0.000 0.913 138 V CB 1.939 33.756 31.823 -0.011 0.000 1.005 138 V HN 0.386 nan 8.190 nan 0.000 0.428 139 D N 1.682 122.075 120.400 -0.012 0.000 2.262 139 D HA 0.115 4.755 4.640 -0.000 0.000 0.212 139 D C 0.082 176.372 176.300 -0.017 0.000 0.964 139 D CA 1.186 55.177 54.000 -0.014 0.000 0.875 139 D CB 1.270 42.061 40.800 -0.015 0.000 0.996 139 D HN 0.310 nan 8.370 nan 0.000 0.497 140 V N 1.783 121.687 119.914 -0.017 0.000 2.686 140 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 140 V C -0.424 175.659 176.094 -0.018 0.000 1.065 140 V CA -0.687 61.601 62.300 -0.019 0.000 0.894 140 V CB 2.740 34.555 31.823 -0.014 0.000 1.004 140 V HN -0.078 nan 8.190 nan 0.000 0.424 141 I N 4.308 124.853 120.570 -0.041 0.000 2.436 141 I HA 0.584 4.754 4.170 -0.000 0.000 0.289 141 I C -0.862 175.211 176.117 -0.073 0.000 1.010 141 I CA -0.910 60.356 61.300 -0.056 0.000 1.098 141 I CB 2.227 40.166 38.000 -0.103 0.000 1.266 141 I HN 0.270 nan 8.210 nan 0.000 0.434 142 V N 6.963 126.869 119.914 -0.013 0.000 2.448 142 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 142 V C -0.214 175.820 176.094 -0.101 0.000 1.025 142 V CA -0.682 61.626 62.300 0.013 0.000 0.859 142 V CB 2.144 34.100 31.823 0.222 0.000 0.988 142 V HN 0.392 nan 8.190 nan 0.000 0.431 143 V N 3.711 123.533 119.914 -0.155 0.000 2.334 143 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 143 V C -0.603 175.459 176.094 -0.053 0.000 1.016 143 V CA -0.385 61.817 62.300 -0.163 0.000 0.832 143 V CB 1.631 33.365 31.823 -0.148 0.000 0.999 143 V HN 0.922 nan 8.190 nan 0.000 0.439 144 D N 3.880 124.169 120.400 -0.186 0.000 2.461 144 D HA 0.616 5.255 4.640 -0.000 0.000 0.240 144 D C -0.212 176.049 176.300 -0.066 0.000 1.094 144 D CA 0.064 54.027 54.000 -0.061 0.000 0.868 144 D CB 1.436 42.235 40.800 -0.002 0.000 1.062 144 D HN 0.673 nan 8.370 nan 0.000 0.530 145 S N 1.014 116.712 115.700 -0.002 0.000 2.685 145 S HA 0.362 4.832 4.470 -0.000 0.000 0.282 145 S C 0.884 175.522 174.600 0.063 0.000 1.159 145 S CA -0.674 57.563 58.200 0.062 0.000 0.833 145 S CB 1.064 64.304 63.200 0.067 0.000 1.151 145 S HN 0.010 nan 8.310 nan 0.000 0.485 146 V N 1.364 121.325 119.914 0.079 0.000 2.287 146 V HA -0.145 3.974 4.120 -0.000 0.000 0.248 146 V C 3.048 179.127 176.094 -0.024 0.000 1.053 146 V CA 2.604 64.903 62.300 -0.003 0.000 1.027 146 V CB -1.669 30.104 31.823 -0.084 0.000 0.646 146 V HN 1.020 nan 8.190 nan 0.000 0.447 147 A N -0.216 122.597 122.820 -0.012 0.000 2.019 147 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 147 A C 2.223 179.793 177.584 -0.024 0.000 1.164 147 A CA 1.902 53.927 52.037 -0.020 0.000 0.644 147 A CB -0.525 18.470 19.000 -0.008 0.000 0.805 147 A HN 0.618 nan 8.150 nan 0.000 0.449 148 A N -0.859 121.946 122.820 -0.024 0.000 2.218 148 A HA 0.407 4.727 4.320 -0.000 0.000 0.209 148 A C 0.879 178.437 177.584 -0.043 0.000 1.168 148 A CA -0.177 51.833 52.037 -0.045 0.000 0.804 148 A CB -0.288 18.672 19.000 -0.066 0.000 0.834 148 A HN 0.382 nan 8.150 nan 0.000 0.482 149 L N 2.624 123.832 121.223 -0.027 0.000 2.415 149 L HA 0.101 4.441 4.340 -0.000 0.000 0.269 149 L C -0.276 176.581 176.870 -0.023 0.000 1.244 149 L CA -0.313 54.516 54.840 -0.018 0.000 1.113 149 L CB -0.458 41.599 42.059 -0.004 0.000 1.352 149 L HN 0.085 nan 8.230 nan 0.000 0.433 150 T N 2.810 117.350 114.554 -0.024 0.000 2.834 150 T HA 0.187 4.537 4.350 -0.000 0.000 0.298 150 T C -2.193 172.499 174.700 -0.013 0.000 0.966 150 T CA -1.114 60.974 62.100 -0.020 0.000 1.141 150 T CB 0.650 69.506 68.868 -0.020 0.000 0.905 150 T HN 0.200 nan 8.240 nan 0.000 0.535 151 P HA 0.112 nan 4.420 nan 0.000 0.269 151 P C 0.933 178.229 177.300 -0.006 0.000 1.209 151 P CA -0.450 62.644 63.100 -0.010 0.000 0.776 151 P CB 0.689 32.382 31.700 -0.012 0.000 0.876 152 K N 3.190 123.588 120.400 -0.003 0.000 2.074 152 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 152 K C 1.732 178.331 176.600 -0.001 0.000 1.048 152 K CA 2.010 58.297 56.287 -0.001 0.000 0.926 152 K CB -0.631 31.869 32.500 0.000 0.000 0.713 152 K HN 0.468 nan 8.250 nan 0.000 0.444 153 A N 1.047 123.865 122.820 -0.003 0.000 1.940 153 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 153 A C 2.002 179.584 177.584 -0.003 0.000 1.176 153 A CA 1.907 53.942 52.037 -0.003 0.000 0.631 153 A CB -0.518 18.480 19.000 -0.004 0.000 0.814 153 A HN 0.618 nan 8.150 nan 0.000 0.446 154 E N -0.298 119.899 120.200 -0.005 0.000 2.072 154 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 154 E C 1.851 178.449 176.600 -0.004 0.000 0.982 154 E CA 0.913 57.309 56.400 -0.006 0.000 0.803 154 E CB -0.194 29.501 29.700 -0.009 0.000 0.755 154 E HN 0.660 nan 8.360 nan 0.000 0.453 155 I N 1.460 122.028 120.570 -0.003 0.000 2.264 155 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 155 I C 1.790 177.908 176.117 0.002 0.000 1.111 155 I CA 1.022 62.322 61.300 -0.000 0.000 1.382 155 I CB -0.142 37.859 38.000 0.002 0.000 1.060 155 I HN 0.087 nan 8.210 nan 0.000 0.418 156 E N 0.762 120.962 120.200 0.001 0.000 2.502 156 E HA 0.055 4.404 4.350 -0.000 0.000 0.194 156 E C 1.387 177.987 176.600 0.001 0.000 1.062 156 E CA 0.653 57.054 56.400 0.002 0.000 0.867 156 E CB -0.042 29.659 29.700 0.001 0.000 0.888 156 E HN 0.521 nan 8.360 nan 0.000 0.510 157 G N 2.353 111.153 108.800 -0.000 0.000 2.273 157 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 157 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 157 G C -0.016 174.884 174.900 -0.001 0.000 1.047 157 G CA 0.661 45.760 45.100 -0.001 0.000 0.869 157 G HN 0.316 nan 8.290 nan 0.000 0.502 166 L N 1.315 122.530 121.223 -0.013 0.000 2.056 166 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 166 L C 3.286 180.145 176.870 -0.018 0.000 1.078 166 L CA 1.663 56.495 54.840 -0.013 0.000 0.749 166 L CB -0.426 41.626 42.059 -0.012 0.000 0.901 166 L HN 0.313 nan 8.230 nan 0.000 0.433 167 A N 0.133 122.939 122.820 -0.023 0.000 1.902 167 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 167 A C 2.538 180.100 177.584 -0.038 0.000 1.181 167 A CA 1.739 53.756 52.037 -0.032 0.000 0.623 167 A CB -0.721 18.256 19.000 -0.037 0.000 0.818 167 A HN 0.396 nan 8.150 nan 0.000 0.443 168 A N -0.396 122.405 122.820 -0.032 0.000 1.933 168 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 168 A C 2.254 179.827 177.584 -0.019 0.000 1.175 168 A CA 1.795 53.815 52.037 -0.027 0.000 0.628 168 A CB -0.485 18.506 19.000 -0.015 0.000 0.814 168 A HN 0.562 nan 8.150 nan 0.000 0.444 169 R N -0.925 119.566 120.500 -0.015 0.000 2.092 169 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 169 R C 2.257 178.547 176.300 -0.016 0.000 1.119 169 R CA 1.631 57.725 56.100 -0.010 0.000 0.970 169 R CB -0.317 29.978 30.300 -0.008 0.000 0.864 169 R HN 0.628 nan 8.270 nan 0.000 0.440 170 M N -0.100 119.487 119.600 -0.021 0.000 2.086 170 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 170 M C 1.741 178.020 176.300 -0.034 0.000 1.067 170 M CA 1.602 56.888 55.300 -0.024 0.000 1.116 170 M CB 0.038 32.623 32.600 -0.024 0.000 1.348 170 M HN 0.191 nan 8.290 nan 0.000 0.407 171 M N -0.252 119.317 119.600 -0.053 0.000 2.117 171 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 171 M C 2.271 178.535 176.300 -0.060 0.000 1.065 171 M CA 1.556 56.807 55.300 -0.081 0.000 1.114 171 M CB -1.443 31.083 32.600 -0.123 0.000 1.361 171 M HN 0.307 nan 8.290 nan 0.000 0.408 172 S N 0.437 116.119 115.700 -0.029 0.000 2.382 172 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 172 S C 1.835 176.421 174.600 -0.022 0.000 1.027 172 S CA 1.073 59.269 58.200 -0.006 0.000 0.991 172 S CB -0.292 62.921 63.200 0.022 0.000 0.823 172 S HN 0.537 nan 8.310 nan 0.000 0.469 173 Q N 0.124 119.911 119.800 -0.022 0.000 2.364 173 Q HA 0.069 4.409 4.340 -0.000 0.000 0.207 173 Q C 2.021 178.000 176.000 -0.035 0.000 0.970 173 Q CA 1.134 56.925 55.803 -0.021 0.000 0.888 173 Q CB -0.137 28.593 28.738 -0.013 0.000 0.951 173 Q HN 0.601 nan 8.270 nan 0.000 0.469 174 A N -0.458 122.333 122.820 -0.048 0.000 2.108 174 A HA 0.042 4.362 4.320 -0.000 0.000 0.206 174 A C 1.778 179.302 177.584 -0.101 0.000 1.212 174 A CA 0.018 52.025 52.037 -0.050 0.000 0.843 174 A CB -0.027 18.963 19.000 -0.016 0.000 0.902 174 A HN 0.184 nan 8.150 nan 0.000 0.477 175 M N 0.516 120.015 119.600 -0.168 0.000 2.082 175 M HA -0.148 4.332 4.480 -0.000 0.000 0.258 175 M C 2.066 178.002 176.300 -0.606 0.000 1.069 175 M CA 1.977 57.068 55.300 -0.349 0.000 1.102 175 M CB -0.569 31.775 32.600 -0.426 0.000 1.336 175 M HN 0.492 nan 8.290 nan 0.000 0.404 176 R N -0.322 119.830 120.500 -0.581 0.000 2.080 176 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 176 R C 2.131 178.335 176.300 -0.161 0.000 1.137 176 R CA 2.073 57.932 56.100 -0.401 0.000 0.943 176 R CB -0.191 30.067 30.300 -0.069 0.000 0.846 176 R HN 0.353 nan 8.270 nan 0.000 0.431 177 K N 0.364 120.701 120.400 -0.105 0.000 2.097 177 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 177 K C 2.155 178.729 176.600 -0.043 0.000 1.049 177 K CA 1.179 57.438 56.287 -0.047 0.000 0.933 177 K CB -0.167 32.314 32.500 -0.031 0.000 0.717 177 K HN 0.235 nan 8.250 nan 0.000 0.442 178 L N 0.541 121.725 121.223 -0.064 0.000 2.017 178 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 178 L C 2.402 179.260 176.870 -0.020 0.000 1.073 178 L CA 1.412 56.233 54.840 -0.032 0.000 0.745 178 L CB -0.455 41.598 42.059 -0.010 0.000 0.894 178 L HN 0.215 nan 8.230 nan 0.000 0.432 179 A N -0.213 122.581 122.820 -0.044 0.000 1.908 179 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 179 A C 2.272 179.889 177.584 0.055 0.000 1.181 179 A CA 1.776 53.835 52.037 0.036 0.000 0.627 179 A CB -1.302 17.761 19.000 0.105 0.000 0.818 179 A HN 0.533 nan 8.150 nan 0.000 0.445 180 G N -0.432 108.392 108.800 0.041 0.000 2.418 180 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 180 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 180 G C 1.438 176.355 174.900 0.028 0.000 1.158 180 G CA 1.102 46.229 45.100 0.046 0.000 0.771 180 G HN 0.699 nan 8.290 nan 0.000 0.545 181 N N -0.120 118.588 118.700 0.014 0.000 2.188 181 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 181 N C 2.183 177.697 175.510 0.007 0.000 1.018 181 N CA 0.387 53.442 53.050 0.007 0.000 0.858 181 N CB -0.112 38.374 38.487 -0.001 0.000 0.989 181 N HN 0.227 nan 8.380 nan 0.000 0.426 182 L N 0.883 122.111 121.223 0.009 0.000 2.056 182 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 182 L C 2.540 179.419 176.870 0.015 0.000 1.078 182 L CA 0.923 55.767 54.840 0.006 0.000 0.749 182 L CB -0.290 41.773 42.059 0.006 0.000 0.901 182 L HN 0.119 nan 8.230 nan 0.000 0.433 183 K N 0.431 120.848 120.400 0.028 0.000 2.026 183 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 183 K C 2.060 178.673 176.600 0.022 0.000 1.048 183 K CA 1.594 57.899 56.287 0.031 0.000 0.929 183 K CB -0.171 32.356 32.500 0.045 0.000 0.713 183 K HN 0.332 nan 8.250 nan 0.000 0.439 184 Q N 0.352 120.163 119.800 0.020 0.000 2.124 184 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 184 Q C 1.426 177.432 176.000 0.009 0.000 0.977 184 Q CA 2.027 57.839 55.803 0.015 0.000 0.850 184 Q CB 0.023 28.770 28.738 0.014 0.000 0.901 184 Q HN 0.350 nan 8.270 nan 0.000 0.429 185 S N -0.922 114.782 115.700 0.006 0.000 2.556 185 S HA 0.075 4.544 4.470 -0.000 0.000 0.216 185 S C 0.392 174.992 174.600 0.001 0.000 0.970 185 S CA 0.345 58.546 58.200 0.002 0.000 0.912 185 S CB 0.165 63.364 63.200 -0.001 0.000 0.790 185 S HN 0.573 nan 8.310 nan 0.000 0.504 186 N N 1.060 119.762 118.700 0.004 0.000 2.740 186 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 186 N C -1.142 174.366 175.510 -0.002 0.000 1.062 186 N CA 1.082 54.134 53.050 0.003 0.000 0.704 186 N CB -1.865 36.624 38.487 0.002 0.000 0.968 186 N HN 0.523 nan 8.380 nan 0.000 0.547 187 T N 0.917 115.468 114.554 -0.004 0.000 2.795 187 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 187 T C 0.137 174.828 174.700 -0.016 0.000 0.980 187 T CA -0.626 61.466 62.100 -0.013 0.000 1.012 187 T CB 1.353 70.210 68.868 -0.018 0.000 0.936 187 T HN 0.306 nan 8.240 nan 0.000 0.457 188 L N 4.793 126.004 121.223 -0.020 0.000 2.305 188 L HA 0.700 5.040 4.340 -0.000 0.000 0.281 188 L C -0.985 175.855 176.870 -0.049 0.000 1.085 188 L CA -0.363 54.464 54.840 -0.023 0.000 0.813 188 L CB 0.544 42.593 42.059 -0.017 0.000 1.157 188 L HN 0.645 nan 8.230 nan 0.000 0.436 189 L N 6.136 127.317 121.223 -0.069 0.000 2.381 189 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 189 L C -1.230 175.543 176.870 -0.162 0.000 0.988 189 L CA -0.359 54.388 54.840 -0.156 0.000 0.824 189 L CB 1.464 43.382 42.059 -0.234 0.000 1.263 189 L HN 0.660 nan 8.230 nan 0.000 0.410 190 I N 4.565 125.029 120.570 -0.176 0.000 2.362 190 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 190 I C -1.085 174.953 176.117 -0.132 0.000 0.994 190 I CA -0.349 60.901 61.300 -0.083 0.000 1.158 190 I CB 1.503 39.502 38.000 -0.002 0.000 1.315 190 I HN 0.429 nan 8.210 nan 0.000 0.451 191 F N 6.568 126.545 119.950 0.045 0.000 2.385 191 F HA 0.466 4.993 4.527 -0.000 0.000 0.360 191 F C 0.425 176.262 175.800 0.062 0.000 1.122 191 F CA -0.448 57.576 58.000 0.040 0.000 1.090 191 F CB 0.950 39.972 39.000 0.037 0.000 1.150 191 F HN 0.192 nan 8.300 nan 0.000 0.472 192 I N 4.115 124.837 120.570 0.253 0.000 2.428 192 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 192 I C 0.066 176.293 176.117 0.182 0.000 1.019 192 I CA -0.233 61.182 61.300 0.192 0.000 1.351 192 I CB 1.053 39.149 38.000 0.159 0.000 1.412 192 I HN 0.560 nan 8.210 nan 0.000 0.513 193 N N 4.288 123.095 118.700 0.178 0.000 2.774 193 N HA 0.462 5.202 4.740 -0.000 0.000 0.264 193 N C -1.420 174.179 175.510 0.148 0.000 1.415 193 N CA -0.592 52.540 53.050 0.135 0.000 0.815 193 N CB 2.102 40.654 38.487 0.107 0.000 1.514 193 N HN 0.537 nan 8.380 nan 0.000 0.523 210 T N -0.934 113.552 114.554 -0.113 0.000 2.802 210 T HA 0.516 4.866 4.350 -0.000 0.000 0.305 210 T C 1.585 176.225 174.700 -0.101 0.000 1.053 210 T CA 0.914 62.963 62.100 -0.086 0.000 1.058 210 T CB 0.231 69.061 68.868 -0.062 0.000 0.988 210 T HN 2.592 nan 8.240 nan 0.000 0.539 211 G N -0.091 108.657 108.800 -0.087 0.000 2.213 211 G HA2 0.314 4.274 3.960 -0.000 0.000 0.226 211 G HA3 0.314 4.274 3.960 -0.000 0.000 0.226 211 G C 1.124 175.977 174.900 -0.077 0.000 0.992 211 G CA 0.398 45.438 45.100 -0.101 0.000 0.632 211 G HN 2.597 nan 8.290 nan 0.000 0.511 212 G N -0.238 108.527 108.800 -0.058 0.000 2.548 212 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.208 212 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.208 212 G C 0.320 175.220 174.900 -0.000 0.000 1.308 212 G CA 0.506 45.593 45.100 -0.021 0.000 0.924 212 G HN 0.836 nan 8.290 nan 0.000 0.540 213 N N 0.513 119.256 118.700 0.072 0.000 2.392 213 N HA 0.154 4.894 4.740 -0.000 0.000 0.177 213 N C 2.480 178.145 175.510 0.258 0.000 1.066 213 N CA 1.311 54.467 53.050 0.177 0.000 0.895 213 N CB 0.046 38.735 38.487 0.335 0.000 0.988 213 N HN 0.856 nan 8.380 nan 0.000 0.457 214 A N 1.638 124.568 122.820 0.183 0.000 1.873 214 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 214 A C 2.188 179.933 177.584 0.268 0.000 1.193 214 A CA 1.216 53.406 52.037 0.255 0.000 0.629 214 A CB -0.771 18.299 19.000 0.117 0.000 0.826 214 A HN 0.227 nan 8.150 nan 0.000 0.447 215 L N 0.034 121.299 121.223 0.071 0.000 2.046 215 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 215 L C 2.311 179.209 176.870 0.046 0.000 1.077 215 L CA 2.721 57.579 54.840 0.030 0.000 0.747 215 L CB -0.702 41.265 42.059 -0.153 0.000 0.896 215 L HN 0.506 nan 8.230 nan 0.000 0.432 216 K N -1.305 119.062 120.400 -0.056 0.000 2.074 216 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 216 K C 1.918 178.315 176.600 -0.339 0.000 1.048 216 K CA 2.204 58.348 56.287 -0.238 0.000 0.926 216 K CB -0.306 31.947 32.500 -0.411 0.000 0.713 216 K HN 0.359 nan 8.250 nan 0.000 0.444 217 F N -1.156 118.810 119.950 0.027 0.000 2.530 217 F HA 0.058 4.585 4.527 -0.000 0.000 0.292 217 F C 1.597 177.338 175.800 -0.098 0.000 1.109 217 F CA 0.354 58.325 58.000 -0.049 0.000 1.450 217 F CB -0.104 38.835 39.000 -0.102 0.000 1.114 217 F HN -0.011 nan 8.300 nan 0.000 0.560 218 Y N 0.304 120.703 120.300 0.165 0.000 2.475 218 Y HA 0.321 4.871 4.550 -0.000 0.000 0.289 218 Y C 1.612 177.569 175.900 0.096 0.000 1.121 218 Y CA -0.126 58.048 58.100 0.124 0.000 1.257 218 Y CB -0.589 37.939 38.460 0.113 0.000 1.026 218 Y HN -0.129 nan 8.280 nan 0.000 0.555 219 A N -0.398 122.542 122.820 0.200 0.000 2.477 219 A HA 0.174 4.494 4.320 -0.000 0.000 0.246 219 A C 1.315 178.951 177.584 0.087 0.000 1.078 219 A CA 0.458 52.582 52.037 0.145 0.000 0.770 219 A CB 0.210 19.279 19.000 0.114 0.000 1.011 219 A HN 0.296 nan 8.150 nan 0.000 0.494 220 S N 0.185 115.933 115.700 0.079 0.000 2.486 220 S HA 0.217 4.687 4.470 -0.000 0.000 0.220 220 S C 0.250 174.860 174.600 0.017 0.000 1.011 220 S CA 0.461 58.687 58.200 0.044 0.000 0.921 220 S CB 0.051 63.278 63.200 0.046 0.000 0.785 220 S HN 0.571 nan 8.310 nan 0.000 0.517 221 V N 1.695 121.626 119.914 0.029 0.000 2.851 221 V HA 0.478 4.598 4.120 -0.000 0.000 0.307 221 V C -0.946 175.168 176.094 0.035 0.000 1.129 221 V CA -0.854 61.453 62.300 0.011 0.000 0.932 221 V CB 2.197 34.026 31.823 0.011 0.000 1.024 221 V HN 0.098 nan 8.190 nan 0.000 0.426 222 R N 4.357 124.870 120.500 0.021 0.000 2.532 222 R HA 0.744 5.084 4.340 -0.000 0.000 0.297 222 R C -1.609 174.694 176.300 0.005 0.000 0.984 222 R CA -0.680 55.462 56.100 0.070 0.000 0.884 222 R CB 2.283 32.658 30.300 0.125 0.000 1.182 222 R HN 0.546 nan 8.270 nan 0.000 0.442 223 L N 2.155 123.342 121.223 -0.060 0.000 2.341 223 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 223 L C -0.464 176.090 176.870 -0.526 0.000 1.005 223 L CA -0.824 53.910 54.840 -0.175 0.000 0.818 223 L CB 1.893 43.901 42.059 -0.085 0.000 1.259 223 L HN 0.504 nan 8.230 nan 0.000 0.418 224 D N 4.744 124.838 120.400 -0.511 0.000 2.392 224 D HA 0.357 4.997 4.640 -0.000 0.000 0.228 224 D C -1.059 175.058 176.300 -0.305 0.000 1.074 224 D CA -0.199 53.378 54.000 -0.705 0.000 0.838 224 D CB 1.625 42.217 40.800 -0.347 0.000 1.067 224 D HN 0.410 nan 8.370 nan 0.000 0.511 225 I N 3.556 123.975 120.570 -0.251 0.000 2.474 225 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 225 I C -0.880 175.199 176.117 -0.064 0.000 1.005 225 I CA -0.659 60.577 61.300 -0.107 0.000 1.113 225 I CB 0.882 38.859 38.000 -0.039 0.000 1.289 225 I HN 0.314 nan 8.210 nan 0.000 0.436 226 R N 5.554 126.015 120.500 -0.066 0.000 2.707 226 R HA 0.458 4.798 4.340 -0.000 0.000 0.272 226 R C -1.200 175.063 176.300 -0.062 0.000 1.011 226 R CA -1.052 55.023 56.100 -0.041 0.000 0.893 226 R CB 1.847 32.130 30.300 -0.029 0.000 1.233 226 R HN 0.541 nan 8.270 nan 0.000 0.464 227 R N 2.711 123.192 120.500 -0.033 0.000 2.221 227 R HA 0.257 4.597 4.340 -0.000 0.000 0.327 227 R C 0.586 176.863 176.300 -0.038 0.000 1.033 227 R CA -0.202 55.876 56.100 -0.037 0.000 0.887 227 R CB 0.486 30.787 30.300 0.002 0.000 1.057 227 R HN 0.823 nan 8.270 nan 0.000 0.455 228 I N 0.839 121.374 120.570 -0.059 0.000 4.025 228 I HA 0.522 4.692 4.170 -0.000 0.000 0.336 228 I C 0.301 176.397 176.117 -0.036 0.000 1.390 228 I CA -0.280 60.992 61.300 -0.047 0.000 1.099 228 I CB 0.838 38.801 38.000 -0.062 0.000 1.049 228 I HN 0.697 nan 8.210 nan 0.000 0.394 229 G N 0.955 109.736 108.800 -0.031 0.000 2.320 229 G HA2 0.565 4.525 3.960 -0.000 0.000 0.297 229 G HA3 0.565 4.525 3.960 -0.000 0.000 0.297 229 G C -1.910 172.979 174.900 -0.018 0.000 1.344 229 G CA -0.225 44.863 45.100 -0.021 0.000 0.851 229 G HN 0.368 nan 8.290 nan 0.000 0.567 230 A N -1.050 121.763 122.820 -0.011 0.000 2.311 230 A HA 0.861 5.181 4.320 -0.000 0.000 0.334 230 A C -0.496 177.069 177.584 -0.032 0.000 1.139 230 A CA -0.626 51.404 52.037 -0.011 0.000 0.830 230 A CB 1.828 20.839 19.000 0.018 0.000 1.234 230 A HN 1.573 nan 8.150 nan 0.000 0.483 231 V N 2.130 122.007 119.914 -0.061 0.000 2.384 231 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 231 V C -0.059 176.007 176.094 -0.047 0.000 1.020 231 V CA -0.375 61.886 62.300 -0.065 0.000 0.850 231 V CB 1.022 32.781 31.823 -0.105 0.000 0.987 231 V HN 0.898 nan 8.190 nan 0.000 0.436 232 K N 3.183 123.570 120.400 -0.022 0.000 2.328 232 K HA 0.607 4.927 4.320 -0.000 0.000 0.246 232 K C -0.626 175.972 176.600 -0.004 0.000 0.955 232 K CA -0.846 55.438 56.287 -0.005 0.000 0.817 232 K CB 2.247 34.750 32.500 0.005 0.000 1.208 232 K HN 0.437 nan 8.250 nan 0.000 0.432 233 E N 1.561 121.764 120.200 0.005 0.000 3.012 233 E HA 0.197 4.546 4.350 -0.000 0.000 0.228 233 E C 0.491 177.095 176.600 0.007 0.000 1.184 233 E CA -0.142 56.261 56.400 0.005 0.000 1.407 233 E CB 0.869 30.575 29.700 0.010 0.000 1.438 233 E HN 1.004 nan 8.360 nan 0.000 0.435 234 G N 1.873 110.676 108.800 0.005 0.000 4.492 234 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 234 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 234 G C 0.743 175.647 174.900 0.008 0.000 1.702 234 G CA -0.046 45.057 45.100 0.005 0.000 1.266 234 G HN 0.284 nan 8.290 nan 0.000 0.643 235 E N 1.416 121.623 120.200 0.012 0.000 2.508 235 E HA 0.158 4.508 4.350 -0.000 0.000 0.217 235 E C 0.508 177.121 176.600 0.022 0.000 0.896 235 E CA -0.071 56.338 56.400 0.014 0.000 1.118 235 E CB 0.356 30.063 29.700 0.012 0.000 1.133 235 E HN 0.619 nan 8.360 nan 0.000 0.526 236 N N 1.231 119.946 118.700 0.025 0.000 2.434 236 N HA 0.207 4.947 4.740 -0.000 0.000 0.272 236 N C -0.594 174.946 175.510 0.051 0.000 1.040 236 N CA -0.261 52.812 53.050 0.039 0.000 0.956 236 N CB 2.155 40.665 38.487 0.039 0.000 1.108 236 N HN -0.226 nan 8.380 nan 0.000 0.481 237 V N 3.005 122.967 119.914 0.080 0.000 2.455 237 V HA 0.040 4.160 4.120 -0.000 0.000 0.273 237 V C 1.199 177.397 176.094 0.174 0.000 1.045 237 V CA -0.114 62.253 62.300 0.110 0.000 0.976 237 V CB 1.035 32.953 31.823 0.157 0.000 0.993 237 V HN 0.634 nan 8.190 nan 0.000 0.475 238 V N 1.781 121.715 119.914 0.035 0.000 3.432 238 V HA 0.811 4.931 4.120 -0.000 0.000 0.298 238 V C 0.551 176.311 176.094 -0.557 0.000 1.464 238 V CA 0.720 63.004 62.300 -0.026 0.000 1.046 238 V CB 0.082 31.901 31.823 -0.006 0.000 0.887 238 V HN 0.947 nan 8.190 nan 0.000 0.441 239 G N -0.579 107.764 108.800 -0.762 0.000 2.490 239 G HA2 0.591 4.550 3.960 -0.000 0.000 0.308 239 G HA3 0.591 4.550 3.960 -0.000 0.000 0.308 239 G C -1.545 173.052 174.900 -0.504 0.000 1.286 239 G CA -0.017 44.505 45.100 -0.963 0.000 0.825 239 G HN 0.239 nan 8.290 nan 0.000 0.479 240 S N 0.025 115.557 115.700 -0.280 0.000 2.541 240 S HA 0.580 5.050 4.470 -0.000 0.000 0.280 240 S C -1.178 173.372 174.600 -0.083 0.000 1.112 240 S CA -0.719 57.419 58.200 -0.103 0.000 0.925 240 S CB 2.111 65.303 63.200 -0.013 0.000 1.067 240 S HN 0.490 nan 8.310 nan 0.000 0.479 241 E N 2.330 122.484 120.200 -0.078 0.000 2.259 241 E HA 0.396 4.746 4.350 -0.000 0.000 0.281 241 E C -0.414 176.091 176.600 -0.159 0.000 1.037 241 E CA 0.076 56.415 56.400 -0.103 0.000 0.854 241 E CB 1.185 30.838 29.700 -0.078 0.000 1.051 241 E HN 0.515 nan 8.360 nan 0.000 0.409 242 T N 3.029 117.402 114.554 -0.301 0.000 2.912 242 T HA 0.582 4.932 4.350 -0.000 0.000 0.288 242 T C -0.035 174.328 174.700 -0.562 0.000 1.030 242 T CA -0.775 61.055 62.100 -0.450 0.000 1.020 242 T CB 1.987 70.463 68.868 -0.653 0.000 1.056 242 T HN 0.276 nan 8.240 nan 0.000 0.480 243 R N 1.410 121.675 120.500 -0.391 0.000 2.538 243 R HA 0.662 5.002 4.340 -0.000 0.000 0.292 243 R C -2.072 174.114 176.300 -0.191 0.000 1.008 243 R CA -0.517 55.415 56.100 -0.279 0.000 0.896 243 R CB 1.336 31.546 30.300 -0.149 0.000 1.187 243 R HN 0.473 nan 8.270 nan 0.000 0.440 244 V N 4.645 124.490 119.914 -0.114 0.000 2.487 244 V HA 0.426 4.545 4.120 -0.000 0.000 0.298 244 V C -0.524 175.567 176.094 -0.005 0.000 1.028 244 V CA -0.815 61.469 62.300 -0.027 0.000 0.860 244 V CB 1.876 33.759 31.823 0.099 0.000 0.991 244 V HN 0.701 nan 8.190 nan 0.000 0.427 245 K N 3.291 123.675 120.400 -0.026 0.000 2.244 245 K HA 0.587 4.907 4.320 -0.000 0.000 0.260 245 K C -0.925 175.675 176.600 -0.000 0.000 0.951 245 K CA -0.740 55.554 56.287 0.011 0.000 0.826 245 K CB 2.398 34.919 32.500 0.033 0.000 1.108 245 K HN 0.433 nan 8.250 nan 0.000 0.433 246 V N 4.678 124.603 119.914 0.018 0.000 2.276 246 V HA -0.033 4.087 4.120 -0.000 0.000 0.249 246 V C 1.392 177.457 176.094 -0.049 0.000 1.160 246 V CA -0.152 62.133 62.300 -0.025 0.000 1.042 246 V CB 0.158 31.959 31.823 -0.037 0.000 1.224 246 V HN 0.722 nan 8.190 nan 0.000 0.496 247 V N 1.426 121.337 119.914 -0.005 0.000 2.809 247 V HA 0.155 4.275 4.120 -0.000 0.000 0.256 247 V C 0.814 176.811 176.094 -0.163 0.000 1.080 247 V CA 1.051 63.381 62.300 0.049 0.000 1.102 247 V CB -0.413 31.518 31.823 0.179 0.000 0.705 247 V HN 0.673 nan 8.190 nan 0.000 0.475 248 K N 0.929 121.229 120.400 -0.166 0.000 2.513 248 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 248 K C -1.724 174.773 176.600 -0.172 0.000 0.939 248 K CA -0.609 55.558 56.287 -0.200 0.000 0.793 248 K CB 1.631 34.076 32.500 -0.093 0.000 1.241 248 K HN 0.276 nan 8.250 nan 0.000 0.431 249 N N 3.290 121.872 118.700 -0.197 0.000 2.572 249 N HA 0.210 4.949 4.740 -0.000 0.000 0.287 249 N C -0.832 174.622 175.510 -0.092 0.000 1.136 249 N CA -0.432 52.543 53.050 -0.125 0.000 0.900 249 N CB 1.368 39.774 38.487 -0.136 0.000 1.484 249 N HN 0.531 nan 8.380 nan 0.000 0.526 250 K N 2.883 123.255 120.400 -0.047 0.000 2.358 250 K HA 0.242 4.562 4.320 -0.000 0.000 0.197 250 K C 1.368 177.962 176.600 -0.010 0.000 1.025 250 K CA 0.194 56.468 56.287 -0.023 0.000 1.104 250 K CB 0.626 33.124 32.500 -0.003 0.000 0.855 250 K HN 0.739 nan 8.250 nan 0.000 0.531 251 I N -3.687 116.875 120.570 -0.014 0.000 4.070 251 I HA 0.362 4.531 4.170 -0.000 0.000 0.328 251 I C 0.583 176.696 176.117 -0.006 0.000 1.298 251 I CA -0.361 60.936 61.300 -0.004 0.000 1.173 251 I CB 0.518 38.518 38.000 -0.001 0.000 1.051 251 I HN -0.164 nan 8.210 nan 0.000 0.409 252 A N 1.086 123.896 122.820 -0.017 0.000 2.511 252 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 252 A C -0.850 176.715 177.584 -0.031 0.000 1.098 252 A CA -0.280 51.749 52.037 -0.015 0.000 0.643 252 A CB 0.168 19.163 19.000 -0.009 0.000 1.302 252 A HN 0.302 nan 8.150 nan 0.000 0.446 253 A N 1.512 124.320 122.820 -0.020 0.000 2.520 253 A HA 0.561 4.881 4.320 -0.000 0.000 0.245 253 A C -1.913 175.626 177.584 -0.075 0.000 1.072 253 A CA -0.362 51.659 52.037 -0.027 0.000 0.761 253 A CB -0.700 18.308 19.000 0.014 0.000 1.004 253 A HN 0.558 nan 8.150 nan 0.000 0.499 254 P HA 0.497 nan 4.420 nan 0.000 0.282 254 P C -0.197 176.936 177.300 -0.277 0.000 1.287 254 P CA -0.209 62.644 63.100 -0.412 0.000 0.792 254 P CB 0.287 31.474 31.700 -0.854 0.000 1.163 255 F N -4.551 115.406 119.950 0.012 0.000 2.699 255 F HA -0.196 4.330 4.527 -0.000 0.000 0.343 255 F C 0.751 176.556 175.800 0.009 0.000 0.633 255 F CA 0.648 58.654 58.000 0.010 0.000 1.365 255 F CB -2.427 36.579 39.000 0.009 0.000 1.795 255 F HN 0.243 nan 8.300 nan 0.000 0.304 256 K N 1.192 121.667 120.400 0.125 0.000 2.138 256 K HA 0.463 4.782 4.320 -0.000 0.000 0.251 256 K C 0.545 177.192 176.600 0.077 0.000 1.015 256 K CA -0.125 56.216 56.287 0.090 0.000 0.917 256 K CB 0.730 33.264 32.500 0.056 0.000 1.021 256 K HN 0.449 nan 8.250 nan 0.000 0.485 257 Q N -0.481 119.357 119.800 0.064 0.000 2.528 257 Q HA 0.764 5.104 4.340 -0.000 0.000 0.289 257 Q C -1.769 174.266 176.000 0.059 0.000 1.091 257 Q CA -1.290 54.545 55.803 0.053 0.000 0.797 257 Q CB 2.109 30.870 28.738 0.039 0.000 1.466 257 Q HN 0.531 nan 8.270 nan 0.000 0.436 258 A N 1.004 123.864 122.820 0.068 0.000 2.455 258 A HA 0.618 4.938 4.320 -0.000 0.000 0.300 258 A C -1.460 176.156 177.584 0.052 0.000 1.040 258 A CA -0.688 51.422 52.037 0.122 0.000 0.697 258 A CB 1.848 20.990 19.000 0.237 0.000 1.265 258 A HN 0.722 nan 8.150 nan 0.000 0.407 259 E N 0.919 121.152 120.200 0.054 0.000 2.234 259 E HA 0.694 5.044 4.350 -0.000 0.000 0.266 259 E C -1.422 175.198 176.600 0.033 0.000 0.877 259 E CA -0.399 55.941 56.400 -0.101 0.000 0.758 259 E CB 2.175 31.836 29.700 -0.066 0.000 1.170 259 E HN 0.635 nan 8.360 nan 0.000 0.415 260 F N -1.219 118.726 119.950 -0.008 0.000 2.817 260 F HA 0.409 4.936 4.527 -0.000 0.000 0.317 260 F C -1.305 174.489 175.800 -0.009 0.000 1.168 260 F CA -1.219 56.775 58.000 -0.010 0.000 0.911 260 F CB 0.939 39.937 39.000 -0.004 0.000 1.337 260 F HN 0.157 nan 8.300 nan 0.000 0.464 261 Q N 1.333 121.305 119.800 0.287 0.000 2.274 261 Q HA 0.711 5.051 4.340 -0.000 0.000 0.260 261 Q C -1.243 174.903 176.000 0.244 0.000 0.974 261 Q CA -0.843 55.050 55.803 0.150 0.000 0.876 261 Q CB 3.017 31.792 28.738 0.062 0.000 1.297 261 Q HN 0.609 nan 8.270 nan 0.000 0.446 262 I N 3.042 123.694 120.570 0.137 0.000 2.382 262 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 262 I C -1.175 174.932 176.117 -0.016 0.000 1.002 262 I CA -0.868 60.519 61.300 0.145 0.000 1.135 262 I CB 1.030 39.146 38.000 0.193 0.000 1.288 262 I HN 0.287 nan 8.210 nan 0.000 0.448 263 L N 7.334 128.561 121.223 0.006 0.000 2.289 263 L HA 0.331 4.671 4.340 -0.000 0.000 0.285 263 L C -0.326 176.561 176.870 0.027 0.000 1.049 263 L CA -0.501 54.284 54.840 -0.092 0.000 0.804 263 L CB 0.085 42.139 42.059 -0.009 0.000 1.195 263 L HN 0.250 nan 8.230 nan 0.000 0.428 264 Y N 2.253 122.595 120.300 0.069 0.000 2.810 264 Y HA 0.285 4.835 4.550 -0.000 0.000 0.332 264 Y C 1.625 177.579 175.900 0.090 0.000 1.243 264 Y CA 0.604 58.727 58.100 0.039 0.000 1.537 264 Y CB -0.304 38.153 38.460 -0.005 0.000 1.265 264 Y HN 0.856 nan 8.280 nan 0.000 0.572 265 G N 2.041 111.029 108.800 0.314 0.000 2.189 265 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 265 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 265 G C 0.839 175.912 174.900 0.287 0.000 0.975 265 G CA 0.776 46.065 45.100 0.316 0.000 0.644 265 G HN 0.677 nan 8.290 nan 0.000 0.537 266 E N -1.411 118.954 120.200 0.275 0.000 2.441 266 E HA 0.431 4.781 4.350 -0.000 0.000 0.207 266 E C 1.408 178.083 176.600 0.124 0.000 0.803 266 E CA 0.440 56.934 56.400 0.157 0.000 1.240 266 E CB 1.074 30.843 29.700 0.116 0.000 1.233 266 E HN 1.462 nan 8.360 nan 0.000 0.590 267 G N 1.729 110.647 108.800 0.197 0.000 2.472 267 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.205 267 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.205 267 G C -0.496 174.475 174.900 0.117 0.000 1.270 267 G CA -0.588 44.598 45.100 0.142 0.000 0.974 267 G HN 0.086 nan 8.290 nan 0.000 0.542 268 I N 1.543 122.150 120.570 0.061 0.000 2.598 268 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 268 I C 0.805 176.962 176.117 0.066 0.000 1.140 268 I CA -0.171 61.152 61.300 0.039 0.000 1.420 268 I CB 0.720 38.620 38.000 -0.167 0.000 1.387 268 I HN 0.478 nan 8.210 nan 0.000 0.553 269 N N 6.735 125.498 118.700 0.106 0.000 2.819 269 N HA -0.068 4.671 4.740 -0.000 0.000 0.284 269 N C 0.689 176.243 175.510 0.073 0.000 1.196 269 N CA 0.133 53.249 53.050 0.110 0.000 1.114 269 N CB -0.184 38.363 38.487 0.101 0.000 1.437 269 N HN 0.531 nan 8.380 nan 0.000 0.518 270 F N 2.810 122.691 119.950 -0.115 0.000 2.095 270 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 270 F C 0.914 176.549 175.800 -0.275 0.000 1.104 270 F CA 1.633 59.478 58.000 -0.258 0.000 1.232 270 F CB -0.251 38.499 39.000 -0.416 0.000 0.987 270 F HN 0.372 nan 8.300 nan 0.000 0.475 271 Y N 0.446 120.711 120.300 -0.059 0.000 2.274 271 Y HA -0.019 4.531 4.550 -0.000 0.000 0.290 271 Y C 2.712 178.518 175.900 -0.156 0.000 1.145 271 Y CA 1.162 59.171 58.100 -0.152 0.000 1.203 271 Y CB -1.276 37.201 38.460 0.029 0.000 0.984 271 Y HN 0.154 nan 8.280 nan 0.000 0.533 272 G N -0.297 108.515 108.800 0.020 0.000 2.408 272 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 272 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 272 G C 1.488 176.355 174.900 -0.055 0.000 1.150 272 G CA 0.864 45.968 45.100 0.007 0.000 0.776 272 G HN 0.401 nan 8.290 nan 0.000 0.542 273 E N -0.367 119.750 120.200 -0.138 0.000 2.072 273 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 273 E C 2.381 178.845 176.600 -0.225 0.000 0.985 273 E CA 0.560 56.865 56.400 -0.158 0.000 0.801 273 E CB -0.159 29.415 29.700 -0.210 0.000 0.750 273 E HN 0.314 nan 8.360 nan 0.000 0.452 274 L N 0.771 121.754 121.223 -0.401 0.000 2.046 274 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 274 L C 2.212 179.007 176.870 -0.124 0.000 1.077 274 L CA 1.373 56.008 54.840 -0.341 0.000 0.747 274 L CB -0.311 41.473 42.059 -0.458 0.000 0.896 274 L HN -0.045 nan 8.230 nan 0.000 0.432 275 V N -0.286 119.594 119.914 -0.058 0.000 2.295 275 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 275 V C 2.285 178.404 176.094 0.041 0.000 1.049 275 V CA 1.964 64.281 62.300 0.027 0.000 1.024 275 V CB -0.762 31.089 31.823 0.047 0.000 0.648 275 V HN 0.448 nan 8.190 nan 0.000 0.447 276 D N 0.150 120.560 120.400 0.016 0.000 2.104 276 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 276 D C 2.147 178.455 176.300 0.013 0.000 0.994 276 D CA 1.374 55.389 54.000 0.025 0.000 0.830 276 D CB -0.222 40.587 40.800 0.015 0.000 0.959 276 D HN 0.336 nan 8.370 nan 0.000 0.452 277 L N 0.547 121.761 121.223 -0.015 0.000 2.156 277 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 277 L C 2.589 179.460 176.870 0.001 0.000 1.095 277 L CA 1.091 55.924 54.840 -0.012 0.000 0.770 277 L CB -0.557 41.480 42.059 -0.037 0.000 0.914 277 L HN 0.069 nan 8.230 nan 0.000 0.439 278 G N -0.446 108.353 108.800 -0.000 0.000 2.418 278 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 278 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 278 G C 1.583 176.512 174.900 0.049 0.000 1.158 278 G CA 0.825 45.939 45.100 0.023 0.000 0.771 278 G HN 0.174 nan 8.290 nan 0.000 0.545 279 V N 0.779 120.724 119.914 0.052 0.000 2.307 279 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 279 V C 2.659 178.766 176.094 0.022 0.000 1.045 279 V CA 2.171 64.495 62.300 0.041 0.000 1.024 279 V CB -0.350 31.504 31.823 0.053 0.000 0.651 279 V HN 0.433 nan 8.190 nan 0.000 0.449 280 K N 0.035 120.448 120.400 0.022 0.000 2.097 280 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 280 K C 1.700 178.311 176.600 0.017 0.000 1.049 280 K CA 1.448 57.745 56.287 0.015 0.000 0.933 280 K CB -0.023 32.486 32.500 0.015 0.000 0.717 280 K HN 0.335 nan 8.250 nan 0.000 0.442 281 E N 0.835 121.050 120.200 0.023 0.000 2.445 281 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 281 E C -0.121 176.500 176.600 0.035 0.000 1.069 281 E CA 0.169 56.586 56.400 0.028 0.000 0.871 281 E CB 0.482 30.201 29.700 0.032 0.000 0.991 281 E HN 0.209 nan 8.360 nan 0.000 0.481 282 K N -0.826 119.593 120.400 0.032 0.000 3.407 282 K HA -0.213 4.107 4.320 -0.000 0.000 0.312 282 K C 1.154 177.790 176.600 0.060 0.000 1.302 282 K CA 0.541 56.847 56.287 0.032 0.000 0.931 282 K CB -2.150 30.362 32.500 0.021 0.000 1.257 282 K HN 0.271 nan 8.250 nan 0.000 0.454 283 L N -0.053 121.225 121.223 0.092 0.000 2.131 283 L HA 0.109 4.449 4.340 -0.000 0.000 0.206 283 L C 1.249 178.265 176.870 0.242 0.000 1.087 283 L CA 0.839 55.785 54.840 0.176 0.000 0.767 283 L CB 0.043 42.214 42.059 0.185 0.000 0.917 283 L HN 0.110 nan 8.230 nan 0.000 0.441 284 I N 0.211 120.877 120.570 0.160 0.000 2.354 284 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 284 I C 0.138 176.293 176.117 0.064 0.000 0.989 284 I CA -0.373 61.024 61.300 0.162 0.000 1.188 284 I CB 1.698 39.791 38.000 0.155 0.000 1.342 284 I HN 0.012 nan 8.210 nan 0.000 0.457 285 E N 7.549 127.771 120.200 0.037 0.000 2.231 285 E HA 0.238 4.588 4.350 -0.000 0.000 0.277 285 E C -0.488 176.008 176.600 -0.172 0.000 0.999 285 E CA -0.419 55.952 56.400 -0.050 0.000 0.827 285 E CB 1.492 31.176 29.700 -0.026 0.000 1.101 285 E HN 0.749 nan 8.360 nan 0.000 0.393 286 K N 1.863 122.082 120.400 -0.302 0.000 2.644 286 K HA 0.449 4.769 4.320 -0.000 0.000 0.198 286 K C -0.200 176.196 176.600 -0.341 0.000 1.113 286 K CA -0.540 55.381 56.287 -0.610 0.000 1.073 286 K CB 0.756 32.526 32.500 -1.217 0.000 0.811 286 K HN 0.271 nan 8.250 nan 0.000 0.508 287 A N 1.030 123.749 122.820 -0.169 0.000 2.332 287 A HA 0.716 5.035 4.320 -0.000 0.000 0.258 287 A C 0.976 178.531 177.584 -0.047 0.000 1.087 287 A CA 0.499 52.479 52.037 -0.096 0.000 0.802 287 A CB -0.267 18.697 19.000 -0.060 0.000 1.042 287 A HN 0.704 nan 8.150 nan 0.000 0.489 288 G N -0.403 108.381 108.800 -0.026 0.000 2.598 288 G HA2 0.185 4.145 3.960 -0.000 0.000 0.244 288 G HA3 0.185 4.145 3.960 -0.000 0.000 0.244 288 G C 1.020 175.923 174.900 0.005 0.000 1.302 288 G CA 0.719 45.825 45.100 0.010 0.000 0.903 288 G HN 2.080 nan 8.290 nan 0.000 0.575 289 A N -1.390 121.454 122.820 0.040 0.000 2.123 289 A HA 0.457 4.777 4.320 -0.000 0.000 0.214 289 A C 0.612 178.045 177.584 -0.252 0.000 1.152 289 A CA 1.664 53.643 52.037 -0.097 0.000 0.728 289 A CB -0.120 18.833 19.000 -0.078 0.000 0.814 289 A HN 0.904 nan 8.150 nan 0.000 0.464 290 W N -2.708 118.612 121.300 0.032 0.000 2.936 290 W HA 0.609 5.269 4.660 -0.000 0.000 0.338 290 W C -0.883 175.687 176.519 0.085 0.000 1.121 290 W CA -0.848 56.539 57.345 0.071 0.000 1.209 290 W CB 0.544 30.011 29.460 0.012 0.000 1.420 290 W HN 0.034 nan 8.180 nan 0.000 0.516 291 Y N 1.978 122.382 120.300 0.174 0.000 2.304 291 Y HA 0.505 5.054 4.550 -0.000 0.000 0.327 291 Y C 0.848 176.776 175.900 0.045 0.000 1.209 291 Y CA -0.371 57.772 58.100 0.072 0.000 1.299 291 Y CB 1.435 39.912 38.460 0.028 0.000 1.249 291 Y HN 0.314 nan 8.280 nan 0.000 0.519 292 S N 1.706 117.489 115.700 0.139 0.000 2.570 292 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 292 S C -2.068 172.594 174.600 0.103 0.000 1.149 292 S CA -0.878 57.349 58.200 0.045 0.000 0.837 292 S CB 1.933 65.134 63.200 0.001 0.000 1.124 292 S HN 0.509 nan 8.310 nan 0.000 0.465 293 Y N 1.650 121.902 120.300 -0.079 0.000 2.373 293 Y HA 0.524 5.073 4.550 -0.000 0.000 0.336 293 Y C -0.026 175.861 175.900 -0.021 0.000 0.979 293 Y CA -0.891 57.193 58.100 -0.028 0.000 1.080 293 Y CB 1.155 39.615 38.460 -0.000 0.000 1.190 293 Y HN 0.880 nan 8.280 nan 0.000 0.446 294 K N 4.353 124.380 120.400 -0.622 0.000 3.016 294 K HA -0.219 4.101 4.320 -0.000 0.000 0.262 294 K C 0.904 177.370 176.600 -0.223 0.000 1.043 294 K CA 1.227 57.225 56.287 -0.481 0.000 0.761 294 K CB -1.754 30.398 32.500 -0.580 0.000 1.230 294 K HN 1.585 nan 8.250 nan 0.000 0.485 295 G N 0.028 108.736 108.800 -0.153 0.000 2.179 295 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.260 295 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.260 295 G C -0.081 174.758 174.900 -0.102 0.000 0.977 295 G CA 0.742 45.780 45.100 -0.103 0.000 0.641 295 G HN 0.539 nan 8.290 nan 0.000 0.533 296 E N 0.927 121.063 120.200 -0.105 0.000 2.216 296 E HA 0.511 4.861 4.350 -0.000 0.000 0.279 296 E C 0.371 176.853 176.600 -0.197 0.000 0.997 296 E CA -0.883 55.443 56.400 -0.124 0.000 0.817 296 E CB 0.515 30.176 29.700 -0.064 0.000 1.096 296 E HN 0.275 nan 8.360 nan 0.000 0.393 297 K N 4.018 124.256 120.400 -0.270 0.000 2.448 297 K HA 0.071 4.391 4.320 -0.000 0.000 0.278 297 K C 0.853 177.153 176.600 -0.500 0.000 1.009 297 K CA 0.427 56.510 56.287 -0.340 0.000 0.995 297 K CB 0.480 32.602 32.500 -0.631 0.000 0.917 297 K HN 0.567 nan 8.250 nan 0.000 0.481 298 I N -2.097 118.191 120.570 -0.469 0.000 4.592 298 I HA 0.336 4.505 4.170 -0.000 0.000 0.329 298 I C 0.542 176.403 176.117 -0.427 0.000 1.309 298 I CA -0.390 60.258 61.300 -1.087 0.000 1.243 298 I CB 1.196 38.569 38.000 -1.044 0.000 1.241 298 I HN 0.627 nan 8.210 nan 0.000 0.434 299 G N 1.339 110.198 108.800 0.098 0.000 2.340 299 G HA2 0.209 4.169 3.960 -0.000 0.000 0.300 299 G HA3 0.209 4.169 3.960 -0.000 0.000 0.300 299 G C -1.915 173.050 174.900 0.108 0.000 1.488 299 G CA -0.768 44.451 45.100 0.199 0.000 0.878 299 G HN 0.139 nan 8.290 nan 0.000 0.618 300 Q N 0.219 119.895 119.800 -0.208 0.000 2.398 300 Q HA 0.548 4.888 4.340 -0.000 0.000 0.251 300 Q C 0.404 176.262 176.000 -0.236 0.000 0.999 300 Q CA 0.257 55.831 55.803 -0.381 0.000 0.874 300 Q CB 1.537 29.837 28.738 -0.729 0.000 1.215 300 Q HN 2.043 nan 8.270 nan 0.000 0.470 301 G N 1.774 110.472 108.800 -0.171 0.000 2.675 301 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.686 301 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.686 301 G C 0.063 174.619 174.900 -0.573 0.000 1.215 301 G CA -0.275 44.705 45.100 -0.198 0.000 0.777 301 G HN 0.642 nan 8.290 nan 0.000 0.638 302 K N 0.670 120.813 120.400 -0.429 0.000 2.063 302 K HA 0.002 4.321 4.320 -0.000 0.000 0.208 302 K C 2.865 179.312 176.600 -0.255 0.000 1.048 302 K CA 2.460 58.498 56.287 -0.415 0.000 0.928 302 K CB -0.327 32.121 32.500 -0.087 0.000 0.713 302 K HN 1.131 nan 8.250 nan 0.000 0.442 303 A N 1.459 124.186 122.820 -0.155 0.000 1.865 303 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 303 A C 1.791 179.327 177.584 -0.080 0.000 1.191 303 A CA 2.066 54.051 52.037 -0.086 0.000 0.623 303 A CB -0.945 18.020 19.000 -0.058 0.000 0.826 303 A HN 0.569 nan 8.150 nan 0.000 0.444 304 N N -0.129 118.508 118.700 -0.105 0.000 2.166 304 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 304 N C 1.935 177.437 175.510 -0.013 0.000 1.019 304 N CA 0.911 53.935 53.050 -0.043 0.000 0.856 304 N CB -0.233 38.224 38.487 -0.049 0.000 0.993 304 N HN 0.515 nan 8.380 nan 0.000 0.426 305 A N 0.597 123.322 122.820 -0.158 0.000 1.933 305 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 305 A C 2.288 179.894 177.584 0.037 0.000 1.175 305 A CA 1.553 53.520 52.037 -0.117 0.000 0.628 305 A CB -0.812 17.929 19.000 -0.433 0.000 0.814 305 A HN 0.196 nan 8.150 nan 0.000 0.444 306 T N 0.229 114.775 114.554 -0.013 0.000 2.737 306 T HA 0.015 4.364 4.350 -0.000 0.000 0.265 306 T C 2.263 176.978 174.700 0.025 0.000 1.038 306 T CA 1.516 63.643 62.100 0.044 0.000 1.144 306 T CB -0.452 68.436 68.868 0.032 0.000 0.866 306 T HN 0.583 nan 8.240 nan 0.000 0.434 307 A N 0.273 123.103 122.820 0.016 0.000 1.933 307 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 307 A C 2.049 179.626 177.584 -0.013 0.000 1.175 307 A CA 1.493 53.517 52.037 -0.021 0.000 0.628 307 A CB -1.119 17.884 19.000 0.006 0.000 0.814 307 A HN 0.708 nan 8.150 nan 0.000 0.444 308 W N 0.524 121.772 121.300 -0.086 0.000 2.355 308 W HA -0.140 4.520 4.660 -0.000 0.000 0.309 308 W C 1.782 178.245 176.519 -0.092 0.000 1.206 308 W CA 1.881 59.191 57.345 -0.059 0.000 1.284 308 W CB -0.241 29.215 29.460 -0.007 0.000 1.145 308 W HN 0.255 nan 8.180 nan 0.000 0.502 309 L N 0.594 121.937 121.223 0.200 0.000 2.131 309 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 309 L C 2.526 179.177 176.870 -0.366 0.000 1.092 309 L CA 1.620 56.489 54.840 0.050 0.000 0.759 309 L CB -0.855 41.338 42.059 0.223 0.000 0.903 309 L HN -0.036 nan 8.230 nan 0.000 0.435 310 K N -0.081 119.948 120.400 -0.618 0.000 2.097 310 K HA -0.169 4.150 4.320 -0.000 0.000 0.205 310 K C 1.320 177.633 176.600 -0.477 0.000 1.050 310 K CA 1.386 57.130 56.287 -0.905 0.000 0.938 310 K CB 0.128 32.216 32.500 -0.687 0.000 0.718 310 K HN 0.208 nan 8.250 nan 0.000 0.442 311 D N 0.207 120.364 120.400 -0.406 0.000 2.355 311 D HA -0.010 4.630 4.640 -0.000 0.000 0.218 311 D C -0.153 175.875 176.300 -0.452 0.000 1.004 311 D CA 0.599 54.377 54.000 -0.369 0.000 0.880 311 D CB 0.201 40.794 40.800 -0.346 0.000 0.911 311 D HN 0.128 nan 8.370 nan 0.000 0.528 312 N N 0.565 118.931 118.700 -0.556 0.000 2.765 312 N HA 0.131 4.871 4.740 -0.000 0.000 0.277 312 N C -2.103 173.245 175.510 -0.269 0.000 1.750 312 N CA -1.032 51.694 53.050 -0.541 0.000 0.827 312 N CB 2.084 39.900 38.487 -1.119 0.000 1.200 312 N HN -0.084 nan 8.380 nan 0.000 0.494 313 P HA -0.172 nan 4.420 nan 0.000 0.217 313 P C 1.348 178.655 177.300 0.012 0.000 1.151 313 P CA 1.279 64.368 63.100 -0.018 0.000 0.849 313 P CB 0.562 32.250 31.700 -0.019 0.000 0.787 314 E N -0.993 119.197 120.200 -0.017 0.000 2.058 314 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 314 E C 2.005 178.640 176.600 0.059 0.000 0.997 314 E CA 1.528 57.941 56.400 0.021 0.000 0.801 314 E CB -1.286 28.422 29.700 0.015 0.000 0.746 314 E HN 0.275 nan 8.360 nan 0.000 0.450 315 T N 1.088 115.680 114.554 0.064 0.000 2.812 315 T HA -0.025 4.324 4.350 -0.000 0.000 0.264 315 T C 1.931 176.664 174.700 0.055 0.000 1.042 315 T CA 1.274 63.454 62.100 0.133 0.000 1.140 315 T CB -0.188 68.859 68.868 0.298 0.000 0.870 315 T HN 0.264 nan 8.240 nan 0.000 0.445 316 A N 2.016 124.887 122.820 0.086 0.000 1.883 316 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 316 A C 2.242 179.898 177.584 0.120 0.000 1.186 316 A CA 1.709 53.832 52.037 0.144 0.000 0.624 316 A CB -0.477 18.716 19.000 0.321 0.000 0.822 316 A HN 0.458 nan 8.150 nan 0.000 0.444 317 K N -0.673 119.793 120.400 0.111 0.000 2.063 317 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 317 K C 2.153 178.793 176.600 0.067 0.000 1.048 317 K CA 1.579 57.919 56.287 0.089 0.000 0.928 317 K CB -0.146 32.392 32.500 0.063 0.000 0.713 317 K HN 0.718 nan 8.250 nan 0.000 0.442 318 E N 1.085 121.322 120.200 0.062 0.000 2.072 318 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 318 E C 1.957 178.583 176.600 0.044 0.000 0.985 318 E CA 0.922 57.368 56.400 0.077 0.000 0.801 318 E CB 0.036 29.821 29.700 0.142 0.000 0.750 318 E HN 0.248 nan 8.360 nan 0.000 0.452 319 I N 0.973 121.505 120.570 -0.064 0.000 2.226 319 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 319 I C 2.668 178.773 176.117 -0.021 0.000 1.100 319 I CA 1.193 62.419 61.300 -0.123 0.000 1.374 319 I CB -0.372 37.461 38.000 -0.278 0.000 1.057 319 I HN 0.254 nan 8.210 nan 0.000 0.413 320 E N 1.557 121.766 120.200 0.015 0.000 2.077 320 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 320 E C 2.240 178.869 176.600 0.049 0.000 0.989 320 E CA 1.377 57.806 56.400 0.048 0.000 0.800 320 E CB 0.028 29.813 29.700 0.141 0.000 0.746 320 E HN 0.326 nan 8.360 nan 0.000 0.452 321 K N 0.800 121.231 120.400 0.052 0.000 2.032 321 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 321 K C 2.058 178.686 176.600 0.047 0.000 1.048 321 K CA 1.728 58.044 56.287 0.048 0.000 0.927 321 K CB 0.032 32.563 32.500 0.051 0.000 0.712 321 K HN -0.022 nan 8.250 nan 0.000 0.441 322 K N 0.168 120.602 120.400 0.056 0.000 2.057 322 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 322 K C 2.050 178.678 176.600 0.046 0.000 1.050 322 K CA 1.295 57.619 56.287 0.062 0.000 0.935 322 K CB -0.027 32.529 32.500 0.094 0.000 0.715 322 K HN -0.010 nan 8.250 nan 0.000 0.439 323 V N 1.539 121.474 119.914 0.035 0.000 2.343 323 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 323 V C 2.225 178.334 176.094 0.024 0.000 1.051 323 V CA 1.714 64.028 62.300 0.023 0.000 1.036 323 V CB -0.466 31.358 31.823 0.002 0.000 0.654 323 V HN 0.284 nan 8.190 nan 0.000 0.451 324 R N -0.317 120.200 120.500 0.028 0.000 2.092 324 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 324 R C 2.319 178.634 176.300 0.025 0.000 1.119 324 R CA 1.564 57.680 56.100 0.026 0.000 0.970 324 R CB -0.284 30.033 30.300 0.028 0.000 0.864 324 R HN 0.605 nan 8.270 nan 0.000 0.440 325 E N 0.526 120.743 120.200 0.029 0.000 2.110 325 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 325 E C 1.919 178.534 176.600 0.026 0.000 0.988 325 E CA 1.022 57.438 56.400 0.028 0.000 0.804 325 E CB 0.021 29.741 29.700 0.033 0.000 0.745 325 E HN 0.304 nan 8.360 nan 0.000 0.458 326 L N -0.073 121.167 121.223 0.028 0.000 2.209 326 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 326 L C 2.023 178.907 176.870 0.023 0.000 1.094 326 L CA 0.617 55.473 54.840 0.026 0.000 0.790 326 L CB 0.050 42.126 42.059 0.029 0.000 0.932 326 L HN 0.132 nan 8.230 nan 0.000 0.447 327 L N -1.001 120.235 121.223 0.022 0.000 2.609 327 L HA 0.191 4.531 4.340 -0.000 0.000 0.230 327 L C 0.710 177.592 176.870 0.020 0.000 1.087 327 L CA -0.239 54.614 54.840 0.021 0.000 0.874 327 L CB 0.288 42.359 42.059 0.020 0.000 1.114 327 L HN 0.092 nan 8.230 nan 0.000 0.488 328 L N 0.260 121.495 121.223 0.019 0.000 2.452 328 L HA 0.079 4.419 4.340 -0.000 0.000 0.267 328 L C 0.592 177.471 176.870 0.016 0.000 1.188 328 L CA -0.006 54.845 54.840 0.017 0.000 0.821 328 L CB 0.869 42.937 42.059 0.016 0.000 1.102 328 L HN 0.016 nan 8.230 nan 0.000 0.470 329 S N 2.601 118.310 115.700 0.015 0.000 4.087 329 S HA 0.203 4.673 4.470 -0.000 0.000 0.213 329 S C -0.275 174.333 174.600 0.013 0.000 1.415 329 S CA -0.557 57.652 58.200 0.014 0.000 0.893 329 S CB -0.807 62.401 63.200 0.013 0.000 1.529 329 S HN 0.466 nan 8.310 nan 0.000 0.457 330 N N 2.279 120.987 118.700 0.014 0.000 2.328 330 N HA 0.528 5.267 4.740 -0.000 0.000 0.299 330 N C -2.625 172.894 175.510 0.014 0.000 1.179 330 N CA -1.591 51.467 53.050 0.013 0.000 0.793 330 N CB 0.676 39.171 38.487 0.013 0.000 1.366 330 N HN 0.099 nan 8.380 nan 0.000 0.493 331 P HA 0.000 nan 4.420 nan 0.000 0.216 331 P CA 0.000 63.108 63.100 0.013 0.000 0.800 331 P CB 0.000 31.707 31.700 0.012 0.000 0.726